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
(5918, 'Xuxuarine Balpha', '', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:18]1%11[CH2:19][C@@H:20]([CH3:30])[C:21](=O)[C@@H:22](O)[C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]%10([CH3:26])[C:8]9=[CH:7][CH:6]=[C:5]7[C:10](=[CH:1][C:2](=O)[C@@:3]8(O)O[c:102]6[cH:101][c:110]2[c:105]([C:106](=O)[CH:107]=[C:108]3[C@@:109]2([CH3:125])[CH2:111][CH2:112][C@:113]5([CH3:127])[C@:114]3([CH3:126])[CH2:115][CH2:116][C@@:117]4([CH3:128])[C@@H:122](O)[C:121](=O)[C@H:120]([CH3:130])[CH2:119][C@:118]45[H])[c:104]([CH3:123])[c:103]6O[C@@:4]78[CH3:23])[C@:9]9([CH3:25])[CH2:11][CH2:12][C@:13]%10%11[CH3:27]', '[H][C@@]1%11C[C@@H](C)C(=O)[C@@H](O)[C@]1(C)CC[C@]%10(C)C9=CC=C7C(=CC(=O)[C@@]8(O)Oc6cc2c(C(=O)C=C3[C@@]2(C)CC[C@]5(C)[C@]3(C)CC[C@@]4(C)[C@@H](O)C(=O)[C@H](C)C[C@]45[H])c(C)c6O[C@@]78C)[C@]9(C)CC[C@]%10%11C', '[H][C@@:45]1%11[CH2:32][C@@H:41]([CH3:15])[C:213](=O)[C@@H:76](O)[C@:45]1([CH3:25])[CH2:29][CH2:28][C@:44]%10([CH3:22])[C:160]9=[CH:116][CH:127]=[C:130]7[C:174](=[CH:116][C:190](=O)[C@@:92]8(O)O[c:145]6[cH:111][c:150]2[c:124]([C:187](=O)[CH:126]=[C:170]3[C@@:40]2([CH3:39])[CH2:33][CH2:30][C@:40]5([CH3:20])[C@:44]3([CH3:21])[CH2:28][CH2:30][C@@:45]4([CH3:25])[C@@H:76](O)[C:213](=O)[C@H:41]([CH3:15])[CH2:32][C@:45]45[H])[c:128]([CH3:13])[c:138]6O[C@@:79]78[CH3:22])[C@:42]9([CH3:36])[CH2:34][CH2:30][C@:39]%10%11[CH3:21]', '67 77 H 22.85 -6.71 H 8.25 -15.78 C:123 16.75 -14.62 C:30 24.08 -1.95 C:130 4.58 -16.10 C:25 19.15 -9.02 C:125 11.88 -13.25 C:26 21.60 -9.03 C:126 10.67 -15.37 C:23 16.72 -9.05 C:28 24.09 -4.78 C:128 8.25 -19.59 C:27 21.60 -4.80 C:127 9.46 -17.47 O 15.54 -16.74 O 14.29 -7.64 O 26.53 -3.40 O 4.58 -18.86 O 26.55 -6.18 O 7.05 -20.29 O 15.49 -11.15 C:6 19.15 -10.45 C:7 20.40 -9.75 C:107 13.11 -16.75 C:1 16.72 -7.63 C:101 13.09 -12.54 C:11 19.15 -6.21 C:111 10.66 -13.96 C:15 22.85 -8.35 C:115 10.67 -18.17 C:16 24.09 -7.63 C:116 9.47 -18.87 C:12 20.40 -5.49 C:112 9.46 -14.66 C:19 22.85 -4.07 C:119 7.03 -16.09 O 16.72 -11.83 O 14.31 -10.46 C:106 14.33 -16.05 C:2 15.49 -8.35 C:21 25.33 -4.07 C:121 5.79 -18.19 C:5 17.94 -9.75 C:10 17.94 -8.35 C:8 20.40 -8.35 C:108 11.88 -16.06 C:104 15.52 -13.93 C:102 14.31 -11.84 C:110 13.09 -13.94 C:103 15.52 -12.53 C:105 14.32 -14.64 C:20 24.09 -3.35 C:120 5.79 -16.79 C:22 25.33 -5.49 C:122 7.05 -18.89 C:9 19.15 -7.63 C:109 11.88 -14.65 C:14 21.60 -7.63 C:114 10.67 -16.77 C:18 22.85 -5.49 C:118 8.25 -16.78 C:4 16.72 -10.45 C:17 24.09 -6.21 C:117 8.25 -18.18 C:13 21.60 -6.21 C:113 9.46 -16.07 C:3 15.49 -9.75 60 1 -1 61 2 -2 3 47 1 52 4 -1 53 5 -2 56 6 -1 57 7 -2 58 8 -1 59 9 -2 62 10 -1 63 11 -1 64 12 -2 65 13 -2 66 14 -1 15 39 2 16 40 2 17 41 2 18 42 2 54 19 -1 55 20 -1 67 21 -1 22 23 1 22 43 2 23 45 2 24 39 1 24 46 2 25 40 1 25 44 2 26 48 1 26 49 2 27 33 1 27 56 1 28 34 1 28 57 1 29 31 1 29 58 1 30 32 1 30 59 1 31 63 1 32 64 1 33 65 1 34 66 1 35 52 1 35 60 1 36 53 1 36 61 1 37 50 1 37 62 1 38 48 1 38 67 1 39 51 1 40 67 1 41 52 1 41 54 1 42 53 1 42 55 1 43 44 1 43 62 1 44 56 1 45 56 1 45 58 1 46 57 1 46 59 1 47 50 1 47 51 2 48 50 2 49 51 1 49 57 1 54 63 1 55 64 1 58 65 1 59 66 1 60 63 1 60 65 1 61 64 1 61 66 1 62 67 1', '67 77 H 22.85 -6.71 H 8.25 -15.78 C 16.75 -14.62 C 24.08 -1.95 C 4.58 -16.10 C 19.15 -9.02 C 11.88 -13.25 C 21.60 -9.03 C 10.67 -15.37 C 16.72 -9.05 C 24.09 -4.78 C 8.25 -19.59 C 21.60 -4.80 C 9.46 -17.47 O 15.54 -16.74 O 14.29 -7.64 O 26.53 -3.40 O 4.58 -18.86 O 26.55 -6.18 O 7.05 -20.29 O 15.49 -11.15 C 19.15 -10.45 C 20.40 -9.75 C 13.11 -16.75 C 16.72 -7.63 C 13.09 -12.54 C 19.15 -6.21 C 10.66 -13.96 C 22.85 -8.35 C 10.67 -18.17 C 24.09 -7.63 C 9.47 -18.87 C 20.40 -5.49 C 9.46 -14.66 C 22.85 -4.07 C 7.03 -16.09 O 16.72 -11.83 O 14.31 -10.46 C 14.33 -16.05 C 15.49 -8.35 C 25.33 -4.07 C 5.79 -18.19 C 17.94 -9.75 C 17.94 -8.35 C 20.40 -8.35 C 11.88 -16.06 C 15.52 -13.93 C 14.31 -11.84 C 13.09 -13.94 C 15.52 -12.53 C 14.32 -14.64 C 24.09 -3.35 C 5.79 -16.79 C 25.33 -5.49 C 7.05 -18.89 C 19.15 -7.63 C 11.88 -14.65 C 21.60 -7.63 C 10.67 -16.77 C 22.85 -5.49 C 8.25 -16.78 C 16.72 -10.45 C 24.09 -6.21 C 8.25 -18.18 C 21.60 -6.21 C 9.46 -16.07 C 15.49 -9.75 60 1 -1 61 2 -2 3 47 1 52 4 -1 53 5 -2 56 6 -1 57 7 -2 58 8 -1 59 9 -2 62 10 -1 63 11 -1 64 12 -2 65 13 -2 66 14 -1 15 39 2 16 40 2 17 41 2 18 42 2 54 19 -1 55 20 -1 67 21 -1 22 23 1 22 43 2 23 45 2 24 39 1 24 46 2 25 40 1 25 44 2 26 48 1 26 49 2 27 33 1 27 56 1 28 34 1 28 57 1 29 31 1 29 58 1 30 32 1 30 59 1 31 63 1 32 64 1 33 65 1 34 66 1 35 52 1 35 60 1 36 53 1 36 61 1 37 50 1 37 62 1 38 48 1 38 67 1 39 51 1 40 67 1 41 52 1 41 54 1 42 53 1 42 55 1 43 44 1 43 62 1 44 56 1 45 56 1 45 58 1 46 57 1 46 59 1 47 50 1 47 51 2 48 50 2 49 51 1 49 57 1 54 63 1 55 64 1 58 65 1 59 66 1 60 63 1 60 65 1 61 64 1 61 66 1 62 67 1', '67 77 H 22.85 -6.71 H 8.25 -15.78 C:13 16.75 -14.62 C:15 24.08 -1.95 C:15 4.58 -16.10 C:36 19.15 -9.02 C:39 11.88 -13.25 C:22 21.60 -9.03 C:21 10.67 -15.37 C:22 16.72 -9.05 C:25 24.09 -4.78 C:25 8.25 -19.59 C:21 21.60 -4.80 C:20 9.46 -17.47 O 15.54 -16.74 O 14.29 -7.64 O 26.53 -3.40 O 4.58 -18.86 O 26.55 -6.18 O 7.05 -20.29 O 15.49 -11.15 C:127 19.15 -10.45 C:116 20.40 -9.75 C:126 13.11 -16.75 C:116 16.72 -7.63 C:111 13.09 -12.54 C:34 19.15 -6.21 C:33 10.66 -13.96 C:28 22.85 -8.35 C:28 10.67 -18.17 C:29 24.09 -7.63 C:30 9.47 -18.87 C:30 20.40 -5.49 C:30 9.46 -14.66 C:32 22.85 -4.07 C:32 7.03 -16.09 O 16.72 -11.83 O 14.31 -10.46 C:187 14.33 -16.05 C:190 15.49 -8.35 C:213 25.33 -4.07 C:213 5.79 -18.19 C:130 17.94 -9.75 C:174 17.94 -8.35 C:160 20.40 -8.35 C:170 11.88 -16.06 C:128 15.52 -13.93 C:145 14.31 -11.84 C:150 13.09 -13.94 C:138 15.52 -12.53 C:124 14.32 -14.64 C:41 24.09 -3.35 C:41 5.79 -16.79 C:76 25.33 -5.49 C:76 7.05 -18.89 C:42 19.15 -7.63 C:40 11.88 -14.65 C:44 21.60 -7.63 C:44 10.67 -16.77 C:45 22.85 -5.49 C:45 8.25 -16.78 C:79 16.72 -10.45 C:45 24.09 -6.21 C:45 8.25 -18.18 C:39 21.60 -6.21 C:40 9.46 -16.07 C:92 15.49 -9.75 60 1 -1 61 2 -2 3 47 1 52 4 -1 53 5 -2 56 6 -1 57 7 -2 58 8 -1 59 9 -2 62 10 -1 63 11 -1 64 12 -2 65 13 -2 66 14 -1 15 39 2 16 40 2 17 41 2 18 42 2 54 19 -1 55 20 -1 67 21 -1 22 23 1 22 43 2 23 45 2 24 39 1 24 46 2 25 40 1 25 44 2 26 48 1 26 49 2 27 33 1 27 56 1 28 34 1 28 57 1 29 31 1 29 58 1 30 32 1 30 59 1 31 63 1 32 64 1 33 65 1 34 66 1 35 52 1 35 60 1 36 53 1 36 61 1 37 50 1 37 62 1 38 48 1 38 67 1 39 51 1 40 67 1 41 52 1 41 54 1 42 53 1 42 55 1 43 44 1 43 62 1 44 56 1 45 56 1 45 58 1 46 57 1 46 59 1 47 50 1 47 51 2 48 50 2 49 51 1 49 57 1 54 63 1 55 64 1 58 65 1 59 66 1 60 63 1 60 65 1 61 64 1 61 66 1 62 67 1', 'C56H70O9', 886.61, 'C', 'ttr_51_1107_3', 2060, '', '', '1', 1, NULL, NULL),
(5919, 'Xuxuarine Bbeta', '', 'Terpenoids', 'Triterpenoids', 'Celastranes', '[H][C@@:18]1%11[CH2:19][C@@H:20]([CH3:30])[C:21](=O)[C@@H:22](O)[C@:17]1([CH3:28])[CH2:16][CH2:15][C@:14]%10([CH3:26])[C:8]9=[CH:7][CH:6]=[C:5]7[C:10](=[CH:1][C:2](=O)[C@:3]8(O)O[c:102]6[cH:101][c:110]2[c:105]([C:106](=O)[CH:107]=[C:108]3[C@@:109]2([CH3:125])[CH2:111][CH2:112][C@:113]5([CH3:127])[C@:114]3([CH3:126])[CH2:115][CH2:116][C@@:117]4([CH3:128])[C@@H:122](O)[C:121](=O)[C@H:120]([CH3:130])[CH2:119][C@:118]45[H])[c:104]([CH3:123])[c:103]6O[C@:4]78[CH3:23])[C@:9]9([CH3:25])[CH2:11][CH2:12][C@:13]%10%11[CH3:27]', '[H][C@@]1%11C[C@@H](C)C(=O)[C@@H](O)[C@]1(C)CC[C@]%10(C)C9=CC=C7C(=CC(=O)[C@]8(O)Oc6cc2c(C(=O)C=C3[C@@]2(C)CC[C@]5(C)[C@]3(C)CC[C@@]4(C)[C@@H](O)C(=O)[C@H](C)C[C@]45[H])c(C)c6O[C@]78C)[C@]9(C)CC[C@]%10%11C', '[H][C@@:45]1%11[CH2:32][C@@H:41]([CH3:15])[C:213](=O)[C@@H:77](O)[C@:45]1([CH3:25])[CH2:30][CH2:28][C@:43]%10([CH3:22])[C:163]9=[CH:117][CH:129]=[C:132]7[C:173](=[CH:115][C:189](=O)[C@:91]8(O)O[c:145]6[cH:110][c:151]2[c:124]([C:187](=O)[CH:126]=[C:170]3[C@@:40]2([CH3:39])[CH2:34][CH2:30][C@:40]5([CH3:21])[C@:44]3([CH3:21])[CH2:28][CH2:29][C@@:45]4([CH3:25])[C@@H:76](O)[C:213](=O)[C@H:41]([CH3:15])[CH2:32][C@:45]45[H])[c:128]([CH3:13])[c:138]6O[C@:77]78[CH3:24])[C@:44]9([CH3:40])[CH2:33][CH2:28][C@:40]%10%11[CH3:20]', '67 77 H 22.85 -6.71 H 8.25 -15.78 C:123 16.75 -14.62 C:30 24.08 -1.95 C:130 4.58 -16.10 C:25 19.15 -9.02 C:125 11.88 -13.25 C:26 21.60 -9.03 C:126 10.67 -15.37 C:23 16.72 -9.05 C:28 24.09 -4.78 C:128 8.25 -19.59 C:27 21.60 -4.80 C:127 9.46 -17.47 O 15.54 -16.74 O 14.29 -7.64 O 26.53 -3.40 O 4.58 -18.86 O 26.55 -6.18 O 7.05 -20.29 O 15.49 -11.15 C:6 19.15 -10.45 C:7 20.40 -9.75 C:107 13.11 -16.75 C:1 16.72 -7.63 C:101 13.09 -12.54 C:11 19.15 -6.21 C:111 10.66 -13.96 C:15 22.85 -8.35 C:115 10.67 -18.17 C:16 24.09 -7.63 C:116 9.47 -18.87 C:12 20.40 -5.49 C:112 9.46 -14.66 C:19 22.85 -4.07 C:119 7.03 -16.09 O 16.72 -11.83 O 14.31 -10.46 C:106 14.33 -16.05 C:2 15.49 -8.35 C:21 25.33 -4.07 C:121 5.79 -18.19 C:5 17.94 -9.75 C:10 17.94 -8.35 C:8 20.40 -8.35 C:108 11.88 -16.06 C:104 15.52 -13.93 C:102 14.31 -11.84 C:110 13.09 -13.94 C:103 15.52 -12.53 C:105 14.32 -14.64 C:20 24.09 -3.35 C:120 5.79 -16.79 C:22 25.33 -5.49 C:122 7.05 -18.89 C:9 19.15 -7.63 C:109 11.88 -14.65 C:14 21.60 -7.63 C:114 10.67 -16.77 C:18 22.85 -5.49 C:118 8.25 -16.78 C:4 16.72 -10.45 C:17 24.09 -6.21 C:117 8.25 -18.18 C:13 21.60 -6.21 C:113 9.46 -16.07 C:3 15.49 -9.75 60 1 -1 61 2 -2 3 47 1 52 4 -1 53 5 -2 56 6 -1 57 7 -2 58 8 -1 59 9 -2 62 10 -2 63 11 -1 64 12 -2 65 13 -2 66 14 -1 15 39 2 16 40 2 17 41 2 18 42 2 54 19 -1 55 20 -1 67 21 -2 22 23 1 22 43 2 23 45 2 24 39 1 24 46 2 25 40 1 25 44 2 26 48 1 26 49 2 27 33 1 27 56 1 28 34 1 28 57 1 29 31 1 29 58 1 30 32 1 30 59 1 31 63 1 32 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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
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20.01 -9.83 C:48 20.01 -11.26 C:79 16.85 -11.88 C:82 21.24 -11.98 67 1 -2 2 30 1 3 44 1 4 45 1 5 47 1 65 6 -2 65 7 -1 66 8 -1 9 44 2 10 45 2 11 46 2 12 48 2 13 49 2 14 50 2 54 15 -2 55 16 -2 57 17 -2 58 18 -2 68 19 -1 20 22 2 20 23 1 21 24 1 21 25 2 22 26 1 23 27 2 24 28 2 25 29 1 26 52 2 27 52 1 28 53 1 29 53 2 30 31 1 31 46 1 32 37 1 32 54 1 33 38 1 69 33 -1 34 59 1 34 60 1 35 56 1 35 68 1 36 46 1 63 36 -2 37 62 1 59 38 -1 39 44 1 61 39 -1 40 49 1 56 40 -2 41 48 1 64 41 -2 42 45 1 69 42 -2 60 43 -1 62 43 -1 47 51 2 47 56 1 48 52 1 49 55 1 50 61 1 50 66 1 51 61 1 51 65 1 53 63 1 54 57 1 55 63 1 57 58 1 58 62 1 59 69 1 60 66 1 64 67 1 64 68 1 65 68 1 66 67 1 67 69 1', 'C49H61NO18', 951.528, 'M', 'ph58_369_1', 1295, '', '', '1', 1, NULL, NULL),
(5936, 'Taxayuntin G', '', 'Terpenoids', 'Diterpenoids', 'Abeo-Taxanes', '[H][C@@:3]13[C@H:4]([CH2:20]O)[C@@H:5](O[C:5001]([CH3:5002])=O)[CH2:6][C@H:7](O[C:7001]([CH3:7002])=O)[C@@:8]1([CH3:19])[C@@H:9](O[C:9001]([CH3:9002])=O)[C@H:10](O)[C:11]2=[C:12]([CH3:18])[C@@H:13](O)[CH2:14][C@@:1]2([C:15]([CH3:16])([CH3:17])O)[C@H:2]3O[C:2001]([CH3:2002])=O', '[H][C@@]13[C@H](CO)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)[C@H](O)C2=C(C)[C@@H](O)C[C@@]2(C(C)(C)O)[C@H]3OC(C)=O', '[H][C@@:42]13[C@H:47]([CH2:62]O)[C@@H:73](O[C:173]([CH3:21])=O)[CH2:30][C@H:71](O[C:172]([CH3:22])=O)[C@@:45]1([CH3:15])[C@@H:81](O[C:172]([CH3:21])=O)[C@H:68](O)[C:139]2=[C:146]([CH3:11])[C@@H:78](O)[CH2:41][C@@:69]2([C:77]([CH3:26])([CH3:28])O)[C@H:70]3O[C:173]([CH3:22])=O', '41 43 H 16.13 -12.97 C:5002 21.00 -14.75 C:7002 18.60 -6.32 C:9002 14.68 -5.95 C:2002 16.55 -16.32 C:18 10.63 -10.40 C:16 11.92 -14.36 C:17 14.18 -14.90 C:19 16.13 -9.10 O 18.58 -14.75 O 19.80 -8.43 O 13.00 -7.71 O 14.12 -16.29 O 16.15 -14.76 O 10.10 -13.45 O 12.78 -8.84 O 12.82 -15.21 C:20 17.36 -14.06 C:6 18.58 -10.52 C:14 12.61 -13.51 O 19.79 -12.65 O 17.37 -8.41 O 15.36 -8.28 O 15.35 -14.22 C:5001 19.79 -14.05 C:7001 18.59 -7.72 C:9001 14.35 -7.31 C:2001 15.34 -15.61 C:12 11.62 -11.44 C:11 13.01 -11.25 C:13 11.36 -12.84 C:10 13.64 -9.95 C:5 18.58 -11.95 C:7 17.36 -9.81 C:4 17.36 -12.66 C:9 15.03 -9.64 C:2 15.03 -12.85 C:15 13.23 -13.87 C:3 16.13 -11.95 C:8 16.13 -10.52 C:1 13.64 -12.53 39 1 -2 2 25 1 3 26 1 4 27 1 5 28 1 6 29 1 7 38 1 8 38 1 40 9 -1 10 25 2 11 26 2 12 27 2 13 28 2 14 18 1 31 15 -2 32 16 -1 17 38 1 35 18 -1 19 33 1 19 34 1 20 31 1 20 41 1 21 25 1 33 21 -2 22 26 1 34 22 -1 23 27 1 36 23 -2 24 28 1 37 24 -2 29 30 2 29 31 1 30 32 1 30 41 1 32 36 1 33 35 1 34 40 1 35 39 1 36 40 1 37 39 1 37 41 1 41 38 -1 39 40 1', '41 43 H 16.13 -12.97 C 21.00 -14.75 C 18.60 -6.32 C 14.68 -5.95 C 16.55 -16.32 C 10.63 -10.40 C 11.92 -14.36 C 14.18 -14.90 C 16.13 -9.10 O 18.58 -14.75 O 19.80 -8.43 O 13.00 -7.71 O 14.12 -16.29 O 16.15 -14.76 O 10.10 -13.45 O 12.78 -8.84 O 12.82 -15.21 C 17.36 -14.06 C 18.58 -10.52 C 12.61 -13.51 O 19.79 -12.65 O 17.37 -8.41 O 15.36 -8.28 O 15.35 -14.22 C 19.79 -14.05 C 18.59 -7.72 C 14.35 -7.31 C 15.34 -15.61 C 11.62 -11.44 C 13.01 -11.25 C 11.36 -12.84 C 13.64 -9.95 C 18.58 -11.95 C 17.36 -9.81 C 17.36 -12.66 C 15.03 -9.64 C 15.03 -12.85 C 13.23 -13.87 C 16.13 -11.95 C 16.13 -10.52 C 13.64 -12.53 39 1 -2 2 25 1 3 26 1 4 27 1 5 28 1 6 29 1 7 38 1 8 38 1 40 9 -1 10 25 2 11 26 2 12 27 2 13 28 2 14 18 1 31 15 -2 32 16 -1 17 38 1 35 18 -1 19 33 1 19 34 1 20 31 1 20 41 1 21 25 1 33 21 -2 22 26 1 34 22 -1 23 27 1 36 23 -2 24 28 1 37 24 -2 29 30 2 29 31 1 30 32 1 30 41 1 32 36 1 33 35 1 34 40 1 35 39 1 36 40 1 37 39 1 37 41 1 41 38 -1 39 40 1', '41 43 H 16.13 -12.97 C:21 21.00 -14.75 C:22 18.60 -6.32 C:21 14.68 -5.95 C:22 16.55 -16.32 C:11 10.63 -10.40 C:26 11.92 -14.36 C:28 14.18 -14.90 C:15 16.13 -9.10 O 18.58 -14.75 O 19.80 -8.43 O 13.00 -7.71 O 14.12 -16.29 O 16.15 -14.76 O 10.10 -13.45 O 12.78 -8.84 O 12.82 -15.21 C:62 17.36 -14.06 C:30 18.58 -10.52 C:41 12.61 -13.51 O 19.79 -12.65 O 17.37 -8.41 O 15.36 -8.28 O 15.35 -14.22 C:173 19.79 -14.05 C:172 18.59 -7.72 C:172 14.35 -7.31 C:173 15.34 -15.61 C:146 11.62 -11.44 C:139 13.01 -11.25 C:78 11.36 -12.84 C:68 13.64 -9.95 C:73 18.58 -11.95 C:71 17.36 -9.81 C:47 17.36 -12.66 C:81 15.03 -9.64 C:70 15.03 -12.85 C:77 13.23 -13.87 C:42 16.13 -11.95 C:45 16.13 -10.52 C:69 13.64 -12.53 39 1 -2 2 25 1 3 26 1 4 27 1 5 28 1 6 29 1 7 38 1 8 38 1 40 9 -1 10 25 2 11 26 2 12 27 2 13 28 2 14 18 1 31 15 -2 32 16 -1 17 38 1 35 18 -1 19 33 1 19 34 1 20 31 1 20 41 1 21 25 1 33 21 -2 22 26 1 34 22 -1 23 27 1 36 23 -2 24 28 1 37 24 -2 29 30 2 29 31 1 30 32 1 30 41 1 32 36 1 33 35 1 34 40 1 35 39 1 36 40 1 37 39 1 37 41 1 41 38 -1 39 40 1', 'C28H42O12', 570.3, 'A', 'ph58_369_2', 1295, '', '', '1', 1, NULL, NULL),
(5937, 'Taxuyunnanine P', '7b,9a-diacetoxy-2a,5a,10b,13a,15,20-hexahydroxy-11(15?1)abeotaxa-11-ene', 'Terpenoids', 'Diterpenoids', 'Abeo-Taxanes', '[H][C@:3]23[C@H:2](O)[C@:1]1([C:15]([CH3:16])([CH3:17])O)[CH2:14][C@H:13](O)[C:12]([CH3:18])=[C:11]1[C@@H:10](O)[C@H:9](O[C:9001]([CH3:9002])=O)[C@:8]2([CH3:19])[C@@H:7](O[C:7001]([CH3:7002])=O)[CH2:6][C@H:5](O)[C@H:4]3[CH2:20]O', '[H][C@]23[C@H](O)[C@]1(C(C)(C)O)C[C@H](O)C(C)=C1[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@H](O)[C@H]3CO', '[H][C@:42]23[C@H:67](O)[C@:70]1([C:77]([CH3:27])([CH3:28])O)[CH2:40][C@H:79](O)[C:146]([CH3:11])=[C:140]1[C@@H:68](O)[C@H:81](O[C:172]([CH3:22])=O)[C@:45]2([CH3:15])[C@@H:72](O[C:173]([CH3:22])=O)[CH2:34][C@H:69](O)[C@H:47]3[CH2:64]O', '35 37 H 16.30 -12.97 C:7002 18.77 -6.33 C:9002 14.85 -5.96 C:18 10.81 -10.41 C:16 12.10 -14.36 C:17 14.35 -14.90 C:19 16.30 -9.11 O 19.98 -8.44 O 13.17 -7.72 O 16.32 -14.76 O 10.28 -13.45 O 19.97 -12.65 O 12.95 -8.85 O 15.52 -14.22 O 12.99 -15.21 C:20 17.53 -14.06 C:6 18.75 -10.53 C:14 12.78 -13.51 O 17.54 -8.42 O 15.53 -8.29 C:7001 18.76 -7.73 C:9001 14.52 -7.32 C:12 11.80 -11.45 C:11 13.18 -11.26 C:13 11.54 -12.84 C:5 18.75 -11.96 C:10 13.81 -9.96 C:7 17.53 -9.82 C:2 15.20 -12.85 C:4 17.53 -12.66 C:9 15.20 -9.65 C:15 13.40 -13.87 C:3 16.30 -11.96 C:8 16.30 -10.53 C:1 13.81 -12.53 33 1 -2 2 21 1 3 22 1 4 23 1 5 32 1 6 32 1 34 7 -1 8 21 2 9 22 2 10 16 1 25 11 -2 26 12 -2 27 13 -1 29 14 -2 15 32 1 30 16 -1 17 26 1 17 28 1 18 25 1 18 35 1 19 21 1 28 19 -1 20 22 1 31 20 -2 23 24 2 23 25 1 24 27 1 24 35 1 26 30 1 27 31 1 28 34 1 29 33 1 29 35 1 30 33 1 31 34 1 35 32 -1 33 34 1', '35 37 H 16.30 -12.97 C 18.77 -6.33 C 14.85 -5.96 C 10.81 -10.41 C 12.10 -14.36 C 14.35 -14.90 C 16.30 -9.11 O 19.98 -8.44 O 13.17 -7.72 O 16.32 -14.76 O 10.28 -13.45 O 19.97 -12.65 O 12.95 -8.85 O 15.52 -14.22 O 12.99 -15.21 C 17.53 -14.06 C 18.75 -10.53 C 12.78 -13.51 O 17.54 -8.42 O 15.53 -8.29 C 18.76 -7.73 C 14.52 -7.32 C 11.80 -11.45 C 13.18 -11.26 C 11.54 -12.84 C 18.75 -11.96 C 13.81 -9.96 C 17.53 -9.82 C 15.20 -12.85 C 17.53 -12.66 C 15.20 -9.65 C 13.40 -13.87 C 16.30 -11.96 C 16.30 -10.53 C 13.81 -12.53 33 1 -2 2 21 1 3 22 1 4 23 1 5 32 1 6 32 1 34 7 -1 8 21 2 9 22 2 10 16 1 25 11 -2 26 12 -2 27 13 -1 29 14 -2 15 32 1 30 16 -1 17 26 1 17 28 1 18 25 1 18 35 1 19 21 1 28 19 -1 20 22 1 31 20 -2 23 24 2 23 25 1 24 27 1 24 35 1 26 30 1 27 31 1 28 34 1 29 33 1 29 35 1 30 33 1 31 34 1 35 32 -1 33 34 1', '35 37 H 16.30 -12.97 C:22 18.77 -6.33 C:22 14.85 -5.96 C:11 10.81 -10.41 C:27 12.10 -14.36 C:28 14.35 -14.90 C:15 16.30 -9.11 O 19.98 -8.44 O 13.17 -7.72 O 16.32 -14.76 O 10.28 -13.45 O 19.97 -12.65 O 12.95 -8.85 O 15.52 -14.22 O 12.99 -15.21 C:64 17.53 -14.06 C:34 18.75 -10.53 C:40 12.78 -13.51 O 17.54 -8.42 O 15.53 -8.29 C:173 18.76 -7.73 C:172 14.52 -7.32 C:146 11.80 -11.45 C:140 13.18 -11.26 C:79 11.54 -12.84 C:69 18.75 -11.96 C:68 13.81 -9.96 C:72 17.53 -9.82 C:67 15.20 -12.85 C:47 17.53 -12.66 C:81 15.20 -9.65 C:77 13.40 -13.87 C:42 16.30 -11.96 C:45 16.30 -10.53 C:70 13.81 -12.53 33 1 -2 2 21 1 3 22 1 4 23 1 5 32 1 6 32 1 34 7 -1 8 21 2 9 22 2 10 16 1 25 11 -2 26 12 -2 27 13 -1 29 14 -2 15 32 1 30 16 -1 17 26 1 17 28 1 18 25 1 18 35 1 19 21 1 28 19 -1 20 22 1 31 20 -2 23 24 2 23 25 1 24 27 1 24 35 1 26 30 1 27 31 1 28 34 1 29 33 1 29 35 1 30 33 1 31 34 1 35 32 -1 33 34 1', 'C24H38O10', 486.259, '', 'ph58_369_3', 1295, 'No indican disolvente', '', '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
(5938, 'Taxuyunnanine Q', '7b,9a,10b-triacetoxy-2a,5a,13a,15,20-pentahydroxy-11(15?1)abeotaxa-11-ene', 'Terpenoids', 'Diterpenoids', 'Abeo-Taxanes', '[H][C@:3]23[C@H:2](O)[C@:1]1([C:15]([CH3:16])([CH3:17])O)[CH2:14][C@H:13](O)[C:12]([CH3:18])=[C:11]1[C@@H:10](O[C:10001]([CH3:10002])=O)[C@H:9](O[C:9001]([CH3:9002])=O)[C@:8]2([CH3:19])[C@@H:7](O[C:7001]([CH3:7002])=O)[CH2:6][C@H:5](O)[C@H:4]3[CH2:20]O', '[H][C@]23[C@H](O)[C@]1(C(C)(C)O)C[C@H](O)C(C)=C1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@H](O)[C@H]3CO', '[H][C@:41]23[C@H:67](O)[C@:69]1([C:78]([CH3:27])([CH3:28])O)[CH2:41][C@H:78](O)[C:151]([CH3:12])=[C:136]1[C@@H:70](O[C:170]([CH3:21])=O)[C@H:78](O[C:172]([CH3:21])=O)[C@:45]2([CH3:14])[C@@H:71](O[C:172]([CH3:22])=O)[CH2:33][C@H:69](O)[C@H:47]3[CH2:64]O', '38 40 H 16.73 -13.52 C:7002 19.20 -6.88 C:10002 11.40 -8.01 C:9002 15.28 -6.51 C:18 11.25 -10.96 C:16 12.53 -14.91 C:17 14.78 -15.45 C:19 16.73 -9.66 O 20.41 -8.99 O 11.18 -10.42 O 13.60 -8.27 O 16.75 -15.31 O 10.72 -14.00 O 20.40 -13.20 O 15.95 -14.77 O 13.42 -15.76 C:20 17.97 -14.61 C:6 19.18 -11.08 C:14 13.21 -14.06 O 17.98 -8.97 O 13.38 -9.40 O 15.96 -8.84 C:7001 19.19 -8.28 C:10001 11.99 -9.28 C:9001 14.95 -7.87 C:12 12.23 -12.00 C:11 13.61 -11.81 C:13 11.98 -13.39 C:5 19.18 -12.51 C:7 17.97 -10.37 C:2 15.63 -13.40 C:10 14.24 -10.51 C:4 17.97 -13.21 C:9 15.63 -10.20 C:15 13.83 -14.42 C:3 16.73 -12.51 C:8 16.73 -11.08 C:1 14.24 -13.08 36 1 -2 2 23 1 3 24 1 4 25 1 5 26 1 6 35 1 7 35 1 37 8 -1 9 23 2 10 24 2 11 25 2 12 17 1 28 13 -2 29 14 -2 31 15 -2 16 35 1 33 17 -1 18 29 1 18 30 1 19 28 1 19 38 1 20 23 1 30 20 -1 21 24 1 32 21 -1 22 25 1 34 22 -2 26 27 2 26 28 1 27 32 1 27 38 1 29 33 1 30 37 1 31 36 1 31 38 1 32 34 1 33 36 1 34 37 1 38 35 -1 36 37 1', '38 40 H 16.73 -13.52 C 19.20 -6.88 C 11.40 -8.01 C 15.28 -6.51 C 11.25 -10.96 C 12.53 -14.91 C 14.78 -15.45 C 16.73 -9.66 O 20.41 -8.99 O 11.18 -10.42 O 13.60 -8.27 O 16.75 -15.31 O 10.72 -14.00 O 20.40 -13.20 O 15.95 -14.77 O 13.42 -15.76 C 17.97 -14.61 C 19.18 -11.08 C 13.21 -14.06 O 17.98 -8.97 O 13.38 -9.40 O 15.96 -8.84 C 19.19 -8.28 C 11.99 -9.28 C 14.95 -7.87 C 12.23 -12.00 C 13.61 -11.81 C 11.98 -13.39 C 19.18 -12.51 C 17.97 -10.37 C 15.63 -13.40 C 14.24 -10.51 C 17.97 -13.21 C 15.63 -10.20 C 13.83 -14.42 C 16.73 -12.51 C 16.73 -11.08 C 14.24 -13.08 36 1 -2 2 23 1 3 24 1 4 25 1 5 26 1 6 35 1 7 35 1 37 8 -1 9 23 2 10 24 2 11 25 2 12 17 1 28 13 -2 29 14 -2 31 15 -2 16 35 1 33 17 -1 18 29 1 18 30 1 19 28 1 19 38 1 20 23 1 30 20 -1 21 24 1 32 21 -1 22 25 1 34 22 -2 26 27 2 26 28 1 27 32 1 27 38 1 29 33 1 30 37 1 31 36 1 31 38 1 32 34 1 33 36 1 34 37 1 38 35 -1 36 37 1', '38 40 H 16.73 -13.52 C:22 19.20 -6.88 C:21 11.40 -8.01 C:21 15.28 -6.51 C:12 11.25 -10.96 C:27 12.53 -14.91 C:28 14.78 -15.45 C:14 16.73 -9.66 O 20.41 -8.99 O 11.18 -10.42 O 13.60 -8.27 O 16.75 -15.31 O 10.72 -14.00 O 20.40 -13.20 O 15.95 -14.77 O 13.42 -15.76 C:64 17.97 -14.61 C:33 19.18 -11.08 C:41 13.21 -14.06 O 17.98 -8.97 O 13.38 -9.40 O 15.96 -8.84 C:172 19.19 -8.28 C:170 11.99 -9.28 C:172 14.95 -7.87 C:151 12.23 -12.00 C:136 13.61 -11.81 C:78 11.98 -13.39 C:69 19.18 -12.51 C:71 17.97 -10.37 C:67 15.63 -13.40 C:70 14.24 -10.51 C:47 17.97 -13.21 C:78 15.63 -10.20 C:78 13.83 -14.42 C:41 16.73 -12.51 C:45 16.73 -11.08 C:69 14.24 -13.08 36 1 -2 2 23 1 3 24 1 4 25 1 5 26 1 6 35 1 7 35 1 37 8 -1 9 23 2 10 24 2 11 25 2 12 17 1 28 13 -2 29 14 -2 31 15 -2 16 35 1 33 17 -1 18 29 1 18 30 1 19 28 1 19 38 1 20 23 1 30 20 -1 21 24 1 32 21 -1 22 25 1 34 22 -2 26 27 2 26 28 1 27 32 1 27 38 1 29 33 1 30 37 1 31 36 1 31 38 1 32 34 1 33 36 1 34 37 1 38 35 -1 36 37 1', 'C26H40O11', 528.28, '', 'ph58_369_4', 1295, 'No indican disolvente', '', '1', 1, NULL, NULL),
(5939, 'Taxuyunnanine R', '20-Benxoxyl-2a,4a,5a,7b,9a,10b,13a,15-octahydroxy-11(15?1)abeotaxa-11-ene', 'Terpenoids', 'Diterpenoids', 'Taxanes', '[H][C@:3]23[C@H:2](O)[C@:1]1([C:15]([CH3:16])([CH3:17])O)[CH2:14][C@H:13](O)[C:12]([CH3:18])=[C:11]1[C@@H:10](O)[C@H:9](O)[C@:8]2([CH3:19])[C@@H:7](O)[CH2:6][C@H:5](O)[C@@:4]3(O)[CH2:20]O[C:20001](=O)[c:20002]4[cH:20007][cH:20006][cH:20005][cH:20004][cH:20003]4', '[H][C@]23[C@H](O)[C@]1(C(C)(C)O)C[C@H](O)C(C)=C1[C@@H](O)[C@H](O)[C@]2(C)[C@@H](O)C[C@H](O)[C@@]3(O)COC(=O)c4ccccc4', '[H][C@:45]23[C@H:70](O)[C@:70]1([C:78]([CH3:27])([CH3:28])O)[CH2:40][C@H:78](O)[C:146]([CH3:11])=[C:140]1[C@@H:70](O)[C@H:82](O)[C@:44]2([CH3:15])[C@@H:71](O)[CH2:35][C@H:70](O)[C@@:78]3(O)[CH2:67]O[C:168](=O)[c:131]4[cH:131][cH:130][cH:134][cH:130][cH:131]4', '38 41 H 15.51 -10.51 C:18 10.02 -7.94 C:16 11.31 -11.90 C:17 13.56 -12.44 C:19 15.51 -6.64 O 16.75 -14.39 O 9.49 -10.99 O 16.77 -5.95 O 19.19 -10.19 O 12.16 -6.38 O 14.74 -5.82 O 14.73 -11.76 O 12.20 -12.74 O 17.97 -10.89 C:20005 21.62 -15.79 C:20006 20.41 -16.50 C:20004 21.61 -14.38 C:20007 19.19 -15.80 C:20003 20.40 -13.69 C:20 16.76 -11.60 C:6 17.97 -8.06 C:14 11.99 -11.05 O 17.97 -12.29 C:12 11.01 -8.98 C:20001 17.97 -13.69 C:11 12.39 -8.79 C:20002 19.19 -14.39 C:13 10.75 -10.38 C:7 16.76 -7.35 C:5 17.97 -9.50 C:10 13.02 -7.49 C:9 14.41 -7.18 C:2 14.41 -10.39 C:15 12.61 -11.41 C:3 15.51 -9.50 C:8 15.51 -8.06 C:4 16.76 -10.20 C:1 13.02 -10.07 35 1 -2 2 24 1 3 34 1 4 34 1 36 5 -1 6 25 2 28 7 -2 29 8 -1 30 9 -2 31 10 -1 32 11 -2 33 12 -2 13 34 1 37 14 -2 15 16 1 15 17 2 16 18 2 17 19 1 18 27 1 19 27 2 20 23 1 37 20 -1 21 29 1 21 30 1 22 28 1 22 38 1 23 25 1 24 26 2 24 28 1 25 27 1 26 31 1 26 38 1 29 36 1 30 37 1 31 32 1 32 36 1 33 35 1 33 38 1 38 34 -1 35 36 1 35 37 1', '38 41 H 15.51 -10.51 C 10.02 -7.94 C 11.31 -11.90 C 13.56 -12.44 C 15.51 -6.64 O 16.75 -14.39 O 9.49 -10.99 O 16.77 -5.95 O 19.19 -10.19 O 12.16 -6.38 O 14.74 -5.82 O 14.73 -11.76 O 12.20 -12.74 O 17.97 -10.89 C 21.62 -15.79 C 20.41 -16.50 C 21.61 -14.38 C 19.19 -15.80 C 20.40 -13.69 C 16.76 -11.60 C 17.97 -8.06 C 11.99 -11.05 O 17.97 -12.29 C 11.01 -8.98 C 17.97 -13.69 C 12.39 -8.79 C 19.19 -14.39 C 10.75 -10.38 C 16.76 -7.35 C 17.97 -9.50 C 13.02 -7.49 C 14.41 -7.18 C 14.41 -10.39 C 12.61 -11.41 C 15.51 -9.50 C 15.51 -8.06 C 16.76 -10.20 C 13.02 -10.07 35 1 -2 2 24 1 3 34 1 4 34 1 36 5 -1 6 25 2 28 7 -2 29 8 -1 30 9 -2 31 10 -1 32 11 -2 33 12 -2 13 34 1 37 14 -2 15 16 1 15 17 2 16 18 2 17 19 1 18 27 1 19 27 2 20 23 1 37 20 -1 21 29 1 21 30 1 22 28 1 22 38 1 23 25 1 24 26 2 24 28 1 25 27 1 26 31 1 26 38 1 29 36 1 30 37 1 31 32 1 32 36 1 33 35 1 33 38 1 38 34 -1 35 36 1 35 37 1', '38 41 H 15.51 -10.51 C:11 10.02 -7.94 C:27 11.31 -11.90 C:28 13.56 -12.44 C:15 15.51 -6.64 O 16.75 -14.39 O 9.49 -10.99 O 16.77 -5.95 O 19.19 -10.19 O 12.16 -6.38 O 14.74 -5.82 O 14.73 -11.76 O 12.20 -12.74 O 17.97 -10.89 C:134 21.62 -15.79 C:130 20.41 -16.50 C:130 21.61 -14.38 C:131 19.19 -15.80 C:131 20.40 -13.69 C:67 16.76 -11.60 C:35 17.97 -8.06 C:40 11.99 -11.05 O 17.97 -12.29 C:146 11.01 -8.98 C:168 17.97 -13.69 C:140 12.39 -8.79 C:131 19.19 -14.39 C:78 10.75 -10.38 C:71 16.76 -7.35 C:70 17.97 -9.50 C:70 13.02 -7.49 C:82 14.41 -7.18 C:70 14.41 -10.39 C:78 12.61 -11.41 C:45 15.51 -9.50 C:44 15.51 -8.06 C:78 16.76 -10.20 C:70 13.02 -10.07 35 1 -2 2 24 1 3 34 1 4 34 1 36 5 -1 6 25 2 28 7 -2 29 8 -1 30 9 -2 31 10 -1 32 11 -2 33 12 -2 13 34 1 37 14 -2 15 16 1 15 17 2 16 18 2 17 19 1 18 27 1 19 27 2 20 23 1 37 20 -1 21 29 1 21 30 1 22 28 1 22 38 1 23 25 1 24 26 2 24 28 1 25 27 1 26 31 1 26 38 1 29 36 1 30 37 1 31 32 1 32 36 1 33 35 1 33 38 1 38 34 -1 35 36 1 35 37 1', 'C27H38O10', 522.291, '', 'ph58_369_5', 1295, 'No indican disolvente', '', '1', 1, NULL, NULL),
(5940, 'Loline', '', 'Alkaloids', 'Pyrrolizidines', '', '[CH3:1001]N[CH:1]2[CH2:2][C@H:3]1O[C@H:7]3[CH2:6][CH2:5]N1[CH:8]23', 'CNC2C[C@H]1O[C@H]3CCN1C23', '[CH3:34]N[CH:64]2[CH2:72][C@H:62]1O[C@H:81]3[CH2:29][CH2:56]N1[CH:70]23', '11 13 C:1001 13.81 -8.79 C:6 16.27 -13.52 C:5 17.28 -12.78 C:2 16.27 -9.67 N 14.08 -10.02 O 14.42 -11.86 C:1 15.26 -10.41 C:7 15.26 -12.78 C:3 17.28 -10.41 C:8 15.65 -11.60 N 16.90 -11.60 1 5 1 2 3 1 2 8 1 3 11 1 4 7 1 4 9 1 5 7 1 8 6 -2 9 6 -2 7 10 1 8 10 1 9 11 1 10 11 1', '11 13 C 13.81 -8.79 C 16.27 -13.52 C 17.28 -12.78 C 16.27 -9.67 N 14.08 -10.02 O 14.42 -11.86 C 15.26 -10.41 C 15.26 -12.78 C 17.28 -10.41 C 15.65 -11.60 N 16.90 -11.60 1 5 1 2 3 1 2 8 1 3 11 1 4 7 1 4 9 1 5 7 1 8 6 -2 9 6 -2 7 10 1 8 10 1 9 11 1 10 11 1', '11 13 C:34 13.81 -8.79 C:29 16.27 -13.52 C:56 17.28 -12.78 C:72 16.27 -9.67 N 14.08 -10.02 O 14.42 -11.86 C:64 15.26 -10.41 C:81 15.26 -12.78 C:62 17.28 -10.41 C:70 15.65 -11.60 N 16.90 -11.60 1 5 1 2 3 1 2 8 1 3 11 1 4 7 1 4 9 1 5 7 1 8 6 -2 9 6 -2 7 10 1 8 10 1 9 11 1 10 11 1', 'C8H14N2O', 154.098, 'W', 'ph58_395_1', 220, '', '', '1', 1, NULL, NULL),
(5941, 'N-Acetylnorloline', '', 'Alkaloids', 'Pyrrolizidines', '', '[CH3:1002][C:1001](=O)N[CH:1]2[CH2:2][C@H:3]1O[C@H:7]3[CH2:6][CH2:5]N1[CH:8]23', 'CC(=O)NC2C[C@H]1O[C@H]3CCN1C23', '[CH3:24][C:172](=O)N[CH:58]2[CH2:74][C@H:61]1O[C@H:82]3[CH2:35][CH2:55]N1[CH:70]23', '13 15 C:1002 13.15 -8.76 O 15.60 -8.35 C:6 16.94 -13.92 C:5 17.96 -13.18 C:2 16.94 -10.06 N 14.76 -10.41 O 15.10 -12.25 C:1001 14.49 -9.18 C:1 15.94 -10.80 C:7 15.94 -13.18 C:3 17.96 -10.80 C:8 16.32 -11.99 N 17.57 -11.99 1 8 1 2 8 2 3 4 1 3 10 1 4 13 1 5 9 1 5 11 1 6 8 1 6 9 1 10 7 -2 11 7 -2 9 12 1 10 12 1 11 13 1 12 13 1', '13 15 C 13.15 -8.76 O 15.60 -8.35 C 16.94 -13.92 C 17.96 -13.18 C 16.94 -10.06 N 14.76 -10.41 O 15.10 -12.25 C 14.49 -9.18 C 15.94 -10.80 C 15.94 -13.18 C 17.96 -10.80 C 16.32 -11.99 N 17.57 -11.99 1 8 1 2 8 2 3 4 1 3 10 1 4 13 1 5 9 1 5 11 1 6 8 1 6 9 1 10 7 -2 11 7 -2 9 12 1 10 12 1 11 13 1 12 13 1', '13 15 C:24 13.15 -8.76 O 15.60 -8.35 C:35 16.94 -13.92 C:55 17.96 -13.18 C:74 16.94 -10.06 N 14.76 -10.41 O 15.10 -12.25 C:172 14.49 -9.18 C:58 15.94 -10.80 C:82 15.94 -13.18 C:61 17.96 -10.80 C:70 16.32 -11.99 N 17.57 -11.99 1 8 1 2 8 2 3 4 1 3 10 1 4 13 1 5 9 1 5 11 1 6 8 1 6 9 1 10 7 -2 11 7 -2 9 12 1 10 12 1 11 13 1 12 13 1', 'C9H14N2O2', 182.109, 'W', 'ph58_395_2', 220, '', '', '1', 1, NULL, NULL),
(5942, 'N-Formylloline', '', 'Alkaloids', 'Pyrrolizidines', '', '[CH3:1001]N([CH:1002]=O)[CH:1]3[CH2:2][C@H:3]1O[C@H:7]2[CH2:6][CH2:5]N1[CH:8]23', 'CN(C=O)C3C[C@H]1O[C@H]2CCN1C23', '[CH3:35]N([CH:165]=O)[CH:66]3[CH2:74][C@H:60]1O[C@H:83]2[CH2:32][CH2:54]N1[CH:68]23', '13 15 C:1001 14.89 -8.79 O 12.79 -10.55 C:1002 14.12 -10.97 C:6 17.35 -13.52 C:5 18.36 -12.78 C:2 17.35 -9.67 O 15.50 -11.86 C:7 16.34 -12.78 C:3 18.36 -10.41 C:1 16.34 -10.41 C:8 16.73 -11.60 N 15.16 -10.02 N 17.98 -11.60 1 12 1 2 3 2 3 12 1 4 5 1 4 8 1 5 13 1 6 9 1 6 10 1 8 7 -2 9 7 -2 8 11 1 9 13 1 10 11 1 10 12 1 11 13 1', '13 15 C 14.89 -8.79 O 12.79 -10.55 C 14.12 -10.97 C 17.35 -13.52 C 18.36 -12.78 C 17.35 -9.67 O 15.50 -11.86 C 16.34 -12.78 C 18.36 -10.41 C 16.34 -10.41 C 16.73 -11.60 N 15.16 -10.02 N 17.98 -11.60 1 12 1 2 3 2 3 12 1 4 5 1 4 8 1 5 13 1 6 9 1 6 10 1 8 7 -2 9 7 -2 8 11 1 9 13 1 10 11 1 10 12 1 11 13 1', '13 15 C:35 14.89 -8.79 O 12.79 -10.55 C:165 14.12 -10.97 C:32 17.35 -13.52 C:54 18.36 -12.78 C:74 17.35 -9.67 O 15.50 -11.86 C:83 16.34 -12.78 C:60 18.36 -10.41 C:66 16.34 -10.41 C:68 16.73 -11.60 N 15.16 -10.02 N 17.98 -11.60 1 12 1 2 3 2 3 12 1 4 5 1 4 8 1 5 13 1 6 9 1 6 10 1 8 7 -2 9 7 -2 8 11 1 9 13 1 10 11 1 10 12 1 11 13 1', 'C9H14N2O2', 182.109, 'W', 'ph58_395_3', 220, '', '', '1', 1, NULL, NULL),
(5943, 'N-Formylloline', '', 'Alkaloids', 'Pyrrolizidines', '', '[CH3:1002]N([CH:1001]=O)[CH:1]3[CH2:2][C@H:3]1O[C@H:7]2[CH2:6][CH2:5]N1[CH:8]23', 'CN(C=O)C3C[C@H]1O[C@H]2CCN1C23', '[CH3:167]N([CH:30]=O)[CH:63]3[CH2:74][C@H:61]1O[C@H:81]2[CH2:32][CH2:54]N1[CH:69]23', '13 15 C:1002 13.45 -11.42 O 15.24 -8.30 C:1001 14.21 -9.24 C:6 16.67 -13.97 C:5 17.68 -13.23 C:2 16.67 -10.12 O 14.82 -12.31 C:7 15.66 -13.23 C:3 17.68 -10.86 C:1 15.66 -10.86 C:8 16.05 -12.05 N 14.48 -10.47 N 17.30 -12.05 1 12 1 2 3 2 3 12 1 4 5 1 4 8 1 5 13 1 6 9 1 6 10 1 8 7 -2 9 7 -2 8 11 1 9 13 1 10 11 1 10 12 1 11 13 1', '13 15 C 13.45 -11.42 O 15.24 -8.30 C 14.21 -9.24 C 16.67 -13.97 C 17.68 -13.23 C 16.67 -10.12 O 14.82 -12.31 C 15.66 -13.23 C 17.68 -10.86 C 15.66 -10.86 C 16.05 -12.05 N 14.48 -10.47 N 17.30 -12.05 1 12 1 2 3 2 3 12 1 4 5 1 4 8 1 5 13 1 6 9 1 6 10 1 8 7 -2 9 7 -2 8 11 1 9 13 1 10 11 1 10 12 1 11 13 1', '13 15 C:167 13.45 -11.42 O 15.24 -8.30 C:30 14.21 -9.24 C:32 16.67 -13.97 C:54 17.68 -13.23 C:74 16.67 -10.12 O 14.82 -12.31 C:81 15.66 -13.23 C:61 17.68 -10.86 C:63 15.66 -10.86 C:69 16.05 -12.05 N 14.48 -10.47 N 17.30 -12.05 1 12 1 2 3 2 3 12 1 4 5 1 4 8 1 5 13 1 6 9 1 6 10 1 8 7 -2 9 7 -2 8 11 1 9 13 1 10 11 1 10 12 1 11 13 1', 'C9H14N2O2', 182.109, 'W+W', 'ph58_395_3a', 220, '', '', '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
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'[H][C@:37]47[CH2:27][CH2:21][CH:42]2[CH:36]([CH2:22][CH2:39][C@:50]3([CH3:16])[C@@H:57]([C:170]1=[CH:122][C:174](=O)O[CH2:76]1)[C@@H:76](O[C:174](=O)[CH2:28][CH3:9])[CH2:41][C@:83]23O)[C@@:35]4([CH3:24])[CH2:30][CH2:27][C@H:73](O[C@H:100]6O[C@@H:68]([CH3:18])[C@H:85](O[C@@H:108]5O[C@H:79]([CH2:63]O)[C@@H:73](O)[C@H:78](O)[C@H:75]5O)[C@@H:72](O)[C@H:71]6O)[CH2:31]7', '54 60 H 16.05 -15.15 C:16003 26.07 -13.66 C:106 9.95 -10.53 C:19 16.05 -11.24 C:18 19.70 -9.12 O 23.96 -6.09 O 23.27 -13.67 O 11.20 -8.49 O 5.16 -7.69 O 7.60 -6.33 O 5.11 -10.50 O 9.95 -16.16 O 7.52 -14.75 O 19.70 -13.35 C:22 22.81 -8.32 C:16002 25.37 -12.45 C:206 10.00 -7.77 C:2 13.61 -12.64 C:7 18.49 -14.05 C:11 17.26 -10.53 C:21 20.65 -7.62 C:6 17.26 -14.75 C:1 14.83 -11.94 C:12 18.49 -9.82 C:4 14.83 -14.75 C:15 21.04 -12.37 O 21.47 -6.48 O 23.27 -11.24 O 11.16 -12.64 O 12.39 -14.75 O 8.78 -9.85 O 7.54 -11.94 C:23 22.81 -6.91 C:16001 23.97 -12.45 C:20 21.47 -8.76 C:105 9.95 -11.94 C:3 13.61 -14.05 C:203 6.34 -8.41 C:204 7.58 -7.73 C:202 6.34 -9.81 C:102 9.95 -14.75 C:103 8.73 -14.05 C:205 8.78 -8.45 C:16 21.86 -11.24 C:101 11.16 -14.05 C:201 7.54 -10.53 C:9 17.26 -11.94 C:8 18.49 -12.64 C:104 8.73 -12.64 C:17 21.04 -10.10 C:5 16.05 -14.05 C:10 16.05 -12.64 C:13 19.70 -10.53 C:14 19.70 -11.94 51 1 -1 2 16 1 36 3 -2 52 4 -1 53 5 -1 6 33 2 7 34 2 8 17 1 38 9 -1 39 10 -2 40 11 -2 41 12 -2 42 13 -2 54 14 -1 15 33 1 15 35 2 16 34 1 43 17 -1 18 23 1 18 37 1 19 22 1 19 48 1 20 24 1 20 47 1 21 27 1 21 35 1 22 51 1 23 52 1 24 53 1 25 37 1 25 51 1 26 44 1 26 54 1 27 33 1 28 34 1 44 28 -1 29 36 1 29 45 1 37 30 -1 45 30 -2 31 43 1 31 46 1 46 32 -1 49 32 -1 50 35 -1 36 49 1 38 39 1 38 40 1 39 43 1 40 46 1 41 42 1 41 45 1 42 49 1 44 50 1 47 48 1 47 52 1 48 54 1 50 53 1 51 52 1 53 54 1', '54 60 H 16.05 -15.15 C 26.07 -13.66 C 9.95 -10.53 C 16.05 -11.24 C 19.70 -9.12 O 23.96 -6.09 O 23.27 -13.67 O 11.20 -8.49 O 5.16 -7.69 O 7.60 -6.33 O 5.11 -10.50 O 9.95 -16.16 O 7.52 -14.75 O 19.70 -13.35 C 22.81 -8.32 C 25.37 -12.45 C 10.00 -7.77 C 13.61 -12.64 C 18.49 -14.05 C 17.26 -10.53 C 20.65 -7.62 C 17.26 -14.75 C 14.83 -11.94 C 18.49 -9.82 C 14.83 -14.75 C 21.04 -12.37 O 21.47 -6.48 O 23.27 -11.24 O 11.16 -12.64 O 12.39 -14.75 O 8.78 -9.85 O 7.54 -11.94 C 22.81 -6.91 C 23.97 -12.45 C 21.47 -8.76 C 9.95 -11.94 C 13.61 -14.05 C 6.34 -8.41 C 7.58 -7.73 C 6.34 -9.81 C 9.95 -14.75 C 8.73 -14.05 C 8.78 -8.45 C 21.86 -11.24 C 11.16 -14.05 C 7.54 -10.53 C 17.26 -11.94 C 18.49 -12.64 C 8.73 -12.64 C 21.04 -10.10 C 16.05 -14.05 C 16.05 -12.64 C 19.70 -10.53 C 19.70 -11.94 51 1 -1 2 16 1 36 3 -2 52 4 -1 53 5 -1 6 33 2 7 34 2 8 17 1 38 9 -1 39 10 -2 40 11 -2 41 12 -2 42 13 -2 54 14 -1 15 33 1 15 35 2 16 34 1 43 17 -1 18 23 1 18 37 1 19 22 1 19 48 1 20 24 1 20 47 1 21 27 1 21 35 1 22 51 1 23 52 1 24 53 1 25 37 1 25 51 1 26 44 1 26 54 1 27 33 1 28 34 1 44 28 -1 29 36 1 29 45 1 37 30 -1 45 30 -2 31 43 1 31 46 1 46 32 -1 49 32 -1 50 35 -1 36 49 1 38 39 1 38 40 1 39 43 1 40 46 1 41 42 1 41 45 1 42 49 1 44 50 1 47 48 1 47 52 1 48 54 1 50 53 1 51 52 1 53 54 1', '54 60 H 16.05 -15.15 C:9 26.07 -13.66 C:18 9.95 -10.53 C:24 16.05 -11.24 C:16 19.70 -9.12 O 23.96 -6.09 O 23.27 -13.67 O 11.20 -8.49 O 5.16 -7.69 O 7.60 -6.33 O 5.11 -10.50 O 9.95 -16.16 O 7.52 -14.75 O 19.70 -13.35 C:122 22.81 -8.32 C:28 25.37 -12.45 C:63 10.00 -7.77 C:27 13.61 -12.64 C:21 18.49 -14.05 C:22 17.26 -10.53 C:76 20.65 -7.62 C:27 17.26 -14.75 C:30 14.83 -11.94 C:39 18.49 -9.82 C:31 14.83 -14.75 C:41 21.04 -12.37 O 21.47 -6.48 O 23.27 -11.24 O 11.16 -12.64 O 12.39 -14.75 O 8.78 -9.85 O 7.54 -11.94 C:174 22.81 -6.91 C:174 23.97 -12.45 C:170 21.47 -8.76 C:68 9.95 -11.94 C:73 13.61 -14.05 C:78 6.34 -8.41 C:73 7.58 -7.73 C:75 6.34 -9.81 C:71 9.95 -14.75 C:72 8.73 -14.05 C:79 8.78 -8.45 C:76 21.86 -11.24 C:100 11.16 -14.05 C:108 7.54 -10.53 C:36 17.26 -11.94 C:42 18.49 -12.64 C:85 8.73 -12.64 C:57 21.04 -10.10 C:37 16.05 -14.05 C:35 16.05 -12.64 C:50 19.70 -10.53 C:83 19.70 -11.94 51 1 -1 2 16 1 36 3 -2 52 4 -1 53 5 -1 6 33 2 7 34 2 8 17 1 38 9 -1 39 10 -2 40 11 -2 41 12 -2 42 13 -2 54 14 -1 15 33 1 15 35 2 16 34 1 43 17 -1 18 23 1 18 37 1 19 22 1 19 48 1 20 24 1 20 47 1 21 27 1 21 35 1 22 51 1 23 52 1 24 53 1 25 37 1 25 51 1 26 44 1 26 54 1 27 33 1 28 34 1 44 28 -1 29 36 1 29 45 1 37 30 -1 45 30 -2 31 43 1 31 46 1 46 32 -1 49 32 -1 50 35 -1 36 49 1 38 39 1 38 40 1 39 43 1 40 46 1 41 42 1 41 45 1 42 49 1 44 50 1 47 48 1 47 52 1 48 54 1 50 53 1 51 52 1 53 54 1', 'C38H58O15', 754.406, 'P', 'ph58_537_4', 1059, '', '', '1', 1, NULL, NULL),
(5952, 'Taibaijaponicain A', '6b,11a-dihydroxy-16a-methoxymethyl-6,20-epoxy-6,7-seco-ent-kaur-15-one-1,7-olide', 'Terpenoids', 'Diterpenoids', 'Enmeins', '[H][C@@:13]15[CH2:12][C@H:11](O)[C@:9]4([H])[C@:8]([CH2:14]1)([C:7](=O)O[C@@:1]2([H])[CH2:2][CH2:3][C@@:4]([CH3:18])([CH3:19])[C@@:5]3([H])[C@H:6](O)O[CH2:20][C@@:10]234)[C:15](=O)[C@@H:16]5[CH2:17]O[CH3:17001]', '[H][C@@]15C[C@H](O)[C@]4([H])[C@](C1)(C(=O)O[C@@]2([H])CC[C@@](C)(C)[C@@]3([H])[C@H](O)OC[C@@]234)C(=O)[C@@H]5COC', '[H][C@@:31]15[CH2:33][C@H:63](O)[C@:53]4([H])[C@:58]([CH2:35]1)([C:171](=O)O[C@@:77]2([H])[CH2:24][CH2:37][C@@:32]([CH3:33])([CH3:24])[C@@:54]3([H])[C@H:103](O)O[CH2:74][C@@:51]234)[C:212](=O)[C@@H:59]5[CH2:69]O[CH3:56]', '32 36 H 17.73 -9.63 H 11.32 -11.19 H 13.29 -14.77 H 15.38 -10.96 C:17001 20.25 -7.66 C:18 11.36 -15.73 C:19 12.81 -15.72 O 13.29 -8.14 O 14.16 -7.92 O 15.72 -13.75 O 15.33 -15.58 C:17 17.85 -7.99 C:3 10.86 -13.75 C:2 10.86 -12.34 C:20 13.29 -10.94 C:12 16.95 -11.64 C:14 15.72 -9.53 O 19.14 -8.52 O 14.51 -12.93 O 12.09 -10.25 C:7 13.29 -9.53 C:15 14.73 -8.85 C:11 15.72 -12.34 C:6 14.51 -14.45 C:16 16.74 -8.85 C:4 12.09 -14.45 C:13 16.95 -10.25 C:1 12.09 -11.64 C:5 13.29 -13.75 C:9 14.51 -11.64 C:8 14.51 -10.25 C:10 13.29 -12.34 27 1 -1 28 2 -1 29 3 -1 30 4 -2 5 18 1 26 6 -1 26 7 -2 8 21 2 9 22 2 23 10 -2 24 11 -1 12 18 1 25 12 -2 13 14 1 13 26 1 14 28 1 15 19 1 32 15 -2 16 23 1 16 27 1 17 27 1 17 31 1 19 24 1 20 21 1 20 28 1 21 31 1 22 25 1 31 22 -2 23 30 1 24 29 1 25 27 1 26 29 1 28 32 1 29 32 1 30 31 1 30 32 1', '32 36 H 17.73 -9.63 H 11.32 -11.19 H 13.29 -14.77 H 15.38 -10.96 C 20.25 -7.66 C 11.36 -15.73 C 12.81 -15.72 O 13.29 -8.14 O 14.16 -7.92 O 15.72 -13.75 O 15.33 -15.58 C 17.85 -7.99 C 10.86 -13.75 C 10.86 -12.34 C 13.29 -10.94 C 16.95 -11.64 C 15.72 -9.53 O 19.14 -8.52 O 14.51 -12.93 O 12.09 -10.25 C 13.29 -9.53 C 14.73 -8.85 C 15.72 -12.34 C 14.51 -14.45 C 16.74 -8.85 C 12.09 -14.45 C 16.95 -10.25 C 12.09 -11.64 C 13.29 -13.75 C 14.51 -11.64 C 14.51 -10.25 C 13.29 -12.34 27 1 -1 28 2 -1 29 3 -1 30 4 -2 5 18 1 26 6 -1 26 7 -2 8 21 2 9 22 2 23 10 -2 24 11 -1 12 18 1 25 12 -2 13 14 1 13 26 1 14 28 1 15 19 1 32 15 -2 16 23 1 16 27 1 17 27 1 17 31 1 19 24 1 20 21 1 20 28 1 21 31 1 22 25 1 31 22 -2 23 30 1 24 29 1 25 27 1 26 29 1 28 32 1 29 32 1 30 31 1 30 32 1', '32 36 H 17.73 -9.63 H 11.32 -11.19 H 13.29 -14.77 H 15.38 -10.96 C:56 20.25 -7.66 C:33 11.36 -15.73 C:24 12.81 -15.72 O 13.29 -8.14 O 14.16 -7.92 O 15.72 -13.75 O 15.33 -15.58 C:69 17.85 -7.99 C:37 10.86 -13.75 C:24 10.86 -12.34 C:74 13.29 -10.94 C:33 16.95 -11.64 C:35 15.72 -9.53 O 19.14 -8.52 O 14.51 -12.93 O 12.09 -10.25 C:171 13.29 -9.53 C:212 14.73 -8.85 C:63 15.72 -12.34 C:103 14.51 -14.45 C:59 16.74 -8.85 C:32 12.09 -14.45 C:31 16.95 -10.25 C:77 12.09 -11.64 C:54 13.29 -13.75 C:53 14.51 -11.64 C:58 14.51 -10.25 C:51 13.29 -12.34 27 1 -1 28 2 -1 29 3 -1 30 4 -2 5 18 1 26 6 -1 26 7 -2 8 21 2 9 22 2 23 10 -2 24 11 -1 12 18 1 25 12 -2 13 14 1 13 26 1 14 28 1 15 19 1 32 15 -2 16 23 1 16 27 1 17 27 1 17 31 1 19 24 1 20 21 1 20 28 1 21 31 1 22 25 1 31 22 -2 23 30 1 24 29 1 25 27 1 26 29 1 28 32 1 29 32 1 30 31 1 30 32 1', 'C21H30O7', 394.252, 'A', 'ph58_543_1', 1280, '', '', '1', 1, NULL, NULL),
(5953, 'Taibaijaponicain B', '3b-acetoxy-6b,11a-dihydroxy-16a-methoxymethyl-6,20-epoxy-6,7-seco-ent-kaur-15-one-1,7-olide', 'Terpenoids', 'Diterpenoids', 'Enmeins', '[H][C@@:13]15[CH2:12][C@H:11](O)[C@:9]4([H])[C@:8]([CH2:14]1)([C:7](=O)O[C@@:1]2([H])[CH2:2][C@H:3](O[C:3001]([CH3:3002])=O)[C@:4]([CH3:19])([CH3:18])[C@@:5]3([H])[C@H:6](O)O[CH2:20][C@@:10]234)[C:15](=O)[C@@H:16]5[CH2:17]O[CH3:17001]', '[H][C@@]15C[C@H](O)[C@]4([H])[C@](C1)(C(=O)O[C@@]2([H])C[C@H](OC(C)=O)[C@](C)(C)[C@@]3([H])[C@H](O)OC[C@@]234)C(=O)[C@@H]5COC', '[H][C@@:31]15[CH2:33][C@H:63](O)[C@:53]4([H])[C@:58]([CH2:35]1)([C:171](=O)O[C@@:77]2([H])[CH2:32][C@H:72](O[C:171]([CH3:21])=O)[C@:36]([CH3:22])([CH3:33])[C@@:54]3([H])[C@H:103](O)O[CH2:74][C@@:52]234)[C:212](=O)[C@@H:59]5[CH2:69]O[CH3:56]', '36 40 H 19.57 -9.07 H 13.17 -10.63 H 15.14 -14.21 H 17.23 -10.40 C:17001 22.09 -7.10 C:3002 9.07 -13.89 C:19 14.66 -15.16 C:18 13.21 -15.17 O 10.32 -11.79 O 15.14 -7.58 O 16.01 -7.36 O 17.57 -13.19 O 17.18 -15.02 C:17 19.69 -7.43 C:20 15.14 -10.38 C:12 18.79 -11.08 C:2 12.71 -11.78 C:14 17.57 -8.97 O 20.98 -7.96 O 16.36 -12.37 O 11.50 -13.89 O 13.94 -9.69 C:3001 10.28 -13.19 C:7 15.14 -8.97 C:15 16.58 -8.29 C:11 17.57 -11.78 C:6 16.36 -13.89 C:3 12.71 -13.19 C:16 18.59 -8.29 C:4 13.94 -13.89 C:13 18.79 -9.69 C:1 13.94 -11.08 C:5 15.14 -13.19 C:9 16.36 -11.08 C:8 16.36 -9.69 C:10 15.14 -11.78 31 1 -1 32 2 -1 33 3 -1 34 4 -2 5 19 1 6 23 1 30 7 -2 30 8 -1 9 23 2 10 24 2 11 25 2 26 12 -2 27 13 -1 14 19 1 29 14 -2 15 20 1 36 15 -2 16 26 1 16 31 1 17 28 1 17 32 1 18 31 1 18 35 1 20 27 1 21 23 1 28 21 -1 22 24 1 22 32 1 24 35 1 25 29 1 35 25 -2 26 34 1 27 33 1 28 30 1 29 31 1 30 33 1 32 36 1 33 36 1 34 35 1 34 36 1', '36 40 H 19.57 -9.07 H 13.17 -10.63 H 15.14 -14.21 H 17.23 -10.40 C 22.09 -7.10 C 9.07 -13.89 C 14.66 -15.16 C 13.21 -15.17 O 10.32 -11.79 O 15.14 -7.58 O 16.01 -7.36 O 17.57 -13.19 O 17.18 -15.02 C 19.69 -7.43 C 15.14 -10.38 C 18.79 -11.08 C 12.71 -11.78 C 17.57 -8.97 O 20.98 -7.96 O 16.36 -12.37 O 11.50 -13.89 O 13.94 -9.69 C 10.28 -13.19 C 15.14 -8.97 C 16.58 -8.29 C 17.57 -11.78 C 16.36 -13.89 C 12.71 -13.19 C 18.59 -8.29 C 13.94 -13.89 C 18.79 -9.69 C 13.94 -11.08 C 15.14 -13.19 C 16.36 -11.08 C 16.36 -9.69 C 15.14 -11.78 31 1 -1 32 2 -1 33 3 -1 34 4 -2 5 19 1 6 23 1 30 7 -2 30 8 -1 9 23 2 10 24 2 11 25 2 26 12 -2 27 13 -1 14 19 1 29 14 -2 15 20 1 36 15 -2 16 26 1 16 31 1 17 28 1 17 32 1 18 31 1 18 35 1 20 27 1 21 23 1 28 21 -1 22 24 1 22 32 1 24 35 1 25 29 1 35 25 -2 26 34 1 27 33 1 28 30 1 29 31 1 30 33 1 32 36 1 33 36 1 34 35 1 34 36 1', '36 40 H 19.57 -9.07 H 13.17 -10.63 H 15.14 -14.21 H 17.23 -10.40 C:56 22.09 -7.10 C:21 9.07 -13.89 C:22 14.66 -15.16 C:33 13.21 -15.17 O 10.32 -11.79 O 15.14 -7.58 O 16.01 -7.36 O 17.57 -13.19 O 17.18 -15.02 C:69 19.69 -7.43 C:74 15.14 -10.38 C:33 18.79 -11.08 C:32 12.71 -11.78 C:35 17.57 -8.97 O 20.98 -7.96 O 16.36 -12.37 O 11.50 -13.89 O 13.94 -9.69 C:171 10.28 -13.19 C:171 15.14 -8.97 C:212 16.58 -8.29 C:63 17.57 -11.78 C:103 16.36 -13.89 C:72 12.71 -13.19 C:59 18.59 -8.29 C:36 13.94 -13.89 C:31 18.79 -9.69 C:77 13.94 -11.08 C:54 15.14 -13.19 C:53 16.36 -11.08 C:58 16.36 -9.69 C:52 15.14 -11.78 31 1 -1 32 2 -1 33 3 -1 34 4 -2 5 19 1 6 23 1 30 7 -2 30 8 -1 9 23 2 10 24 2 11 25 2 26 12 -2 27 13 -1 14 19 1 29 14 -2 15 20 1 36 15 -2 16 26 1 16 31 1 17 28 1 17 32 1 18 31 1 18 35 1 20 27 1 21 23 1 28 21 -1 22 24 1 22 32 1 24 35 1 25 29 1 35 25 -2 26 34 1 27 33 1 28 30 1 29 31 1 30 33 1 32 36 1 33 36 1 34 35 1 34 36 1', 'C23H32O9', 452.272, 'A', 'ph58_543_2', 1280, '', '', '1', 1, NULL, NULL),
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(5962, 'Coeloginanthridin triacetate', '', 'Aromatics', 'Phenanthrenes', '', '[CH3:2001]O[c:2]3[c:3](O[C:3001]([CH3:3002])=O)[cH:4][c:11]2[c:14]([CH2:10][CH2:9][c:13]1[cH:8][c:7](O[C:7001]([CH3:7002])=O)[cH:6][c:5](O[C:5001]([CH3:5002])=O)[c:12]12)[c:1]3O[CH3:1001]', 'COc3c(OC(C)=O)cc2c(CCc1cc(OC(C)=O)cc(OC(C)=O)c12)c3OC', '[CH3:61]O[c:144]3[c:143](O[C:169]([CH3:21])=O)[cH:117][c:128]2[c:131]([CH2:21][CH2:30][c:142]1[cH:119][c:151](O[C:169]([CH3:21])=O)[cH:115][c:148](O[C:169]([CH3:21])=O)[c:126]12)[c:149]3O[CH3:61]', '30 32 C:2001 19.21 -11.90 C:1001 15.57 -12.60 C:3002 21.64 -7.71 C:5002 16.79 -3.50 O 20.42 -9.81 O 14.36 -3.50 C:8 11.94 -7.70 C:6 13.16 -5.60 C:4 16.78 -7.70 C:9 13.16 -9.80 C:10 14.36 -10.50 O 19.21 -10.50 O 16.78 -11.90 O 19.21 -7.70 O 15.57 -5.60 C:3001 20.42 -8.41 C:5001 15.58 -4.20 C:7 11.94 -6.30 C:13 13.16 -8.40 C:3 18.00 -8.40 C:5 14.36 -6.30 C:11 15.57 -8.40 C:14 15.57 -9.80 C:2 18.00 -9.80 C:1 16.78 -10.50 C:12 14.36 -7.70 O 10.72 -5.60 C:7001 10.72 -4.20 C:7002 9.50 -3.50 O 11.93 -3.50 1 12 1 2 13 1 3 16 1 4 17 1 5 16 2 6 17 2 7 18 2 7 19 1 8 18 1 8 21 2 9 20 1 9 22 2 10 11 1 10 19 1 11 23 1 12 24 1 13 25 1 14 16 1 14 20 1 15 17 1 15 21 1 19 26 2 20 24 2 21 26 1 22 23 1 22 26 1 23 25 2 24 25 1 18 27 1 27 28 1 28 29 1 28 30 2', '30 32 C 19.21 -11.90 C 15.57 -12.60 C 21.64 -7.71 C 16.79 -3.50 O 20.42 -9.81 O 14.36 -3.50 C 11.94 -7.70 C 13.16 -5.60 C 16.78 -7.70 C 13.16 -9.80 C 14.36 -10.50 O 19.21 -10.50 O 16.78 -11.90 O 19.21 -7.70 O 15.57 -5.60 C 20.42 -8.41 C 15.58 -4.20 C 11.94 -6.30 C 13.16 -8.40 C 18.00 -8.40 C 14.36 -6.30 C 15.57 -8.40 C 15.57 -9.80 C 18.00 -9.80 C 16.78 -10.50 C 14.36 -7.70 O 10.72 -5.60 C 10.72 -4.20 C 9.50 -3.50 O 11.93 -3.50 1 12 1 2 13 1 3 16 1 4 17 1 5 16 2 6 17 2 7 18 2 7 19 1 8 18 1 8 21 2 9 20 1 9 22 2 10 11 1 10 19 1 11 23 1 12 24 1 13 25 1 14 16 1 14 20 1 15 17 1 15 21 1 19 26 2 20 24 2 21 26 1 22 23 1 22 26 1 23 25 2 24 25 1 18 27 1 27 28 1 28 29 1 28 30 2', '30 32 C:61 19.21 -11.90 C:61 15.57 -12.60 C:21 21.64 -7.71 C:21 16.79 -3.50 O 20.42 -9.81 O 14.36 -3.50 C:119 11.94 -7.70 C:115 13.16 -5.60 C:117 16.78 -7.70 C:30 13.16 -9.80 C:21 14.36 -10.50 O 19.21 -10.50 O 16.78 -11.90 O 19.21 -7.70 O 15.57 -5.60 C:169 20.42 -8.41 C:169 15.58 -4.20 C:151 11.94 -6.30 C:142 13.16 -8.40 C:143 18.00 -8.40 C:148 14.36 -6.30 C:128 15.57 -8.40 C:131 15.57 -9.80 C:144 18.00 -9.80 C:149 16.78 -10.50 C:126 14.36 -7.70 O 10.72 -5.60 C:169 10.72 -4.20 C:21 9.50 -3.50 O 11.93 -3.50 1 12 1 2 13 1 3 16 1 4 17 1 5 16 2 6 17 2 7 18 2 7 19 1 8 18 1 8 21 2 9 20 1 9 22 2 10 11 1 10 19 1 11 23 1 12 24 1 13 25 1 14 16 1 14 20 1 15 17 1 15 21 1 19 26 2 20 24 2 21 26 1 22 23 1 22 26 1 23 25 2 24 25 1 18 27 1 27 28 1 28 29 1 28 30 2', 'C22H22O8', 414.231, 'C', 'ph58_581_2b', 1429, '', '', '1', 1, NULL, NULL),
(5963, 'Calaphenanthrenol', '', 'Aromatics', 'Phenanthrenes', '', '[CH3:2001]O[c:2]3[cH:1][c:14]2[CH2:10][CH2:9][c:13]1[cH:8][c:7](O)[cH:6][c:5](O)[c:12]1[c:11]2[c:4](O[CH3:4001])[c:3]3O', 'COc3cc2CCc1cc(O)cc(O)c1c2c(OC)c3O', '[CH3:62]O[c:146]3[cH:108][c:137]2[CH2:31][CH2:32][c:131]1[cH:108][c:156](O)[cH:104][c:155](O)[c:113]1[c:119]2[c:142](O[CH3:56])[c:142]3O', '21 23 C:2001 19.18 -14.33 C:4001 17.93 -8.01 O 10.69 -8.03 O 15.53 -8.02 O 19.18 -10.13 C:6 13.12 -8.02 C:8 11.90 -10.12 C:1 16.74 -12.92 C:9 13.12 -12.22 C:10 14.32 -12.92 O 19.18 -12.92 O 16.73 -8.72 C:7 11.90 -8.72 C:5 14.32 -8.72 C:13 13.12 -10.82 C:14 15.53 -12.22 C:3 17.96 -10.82 C:2 17.96 -12.22 C:4 16.74 -10.12 C:12 14.32 -10.12 C:11 15.53 -10.82 1 11 1 2 12 1 3 13 1 4 14 1 5 17 1 6 13 1 6 14 2 7 13 2 7 15 1 8 16 2 8 18 1 9 10 1 9 15 1 10 16 1 11 18 1 12 19 1 14 20 1 15 20 2 16 21 1 17 18 2 17 19 1 19 21 2 20 21 1', '21 23 C 19.18 -14.33 C 17.93 -8.01 O 10.69 -8.03 O 15.53 -8.02 O 19.18 -10.13 C 13.12 -8.02 C 11.90 -10.12 C 16.74 -12.92 C 13.12 -12.22 C 14.32 -12.92 O 19.18 -12.92 O 16.73 -8.72 C 11.90 -8.72 C 14.32 -8.72 C 13.12 -10.82 C 15.53 -12.22 C 17.96 -10.82 C 17.96 -12.22 C 16.74 -10.12 C 14.32 -10.12 C 15.53 -10.82 1 11 1 2 12 1 3 13 1 4 14 1 5 17 1 6 13 1 6 14 2 7 13 2 7 15 1 8 16 2 8 18 1 9 10 1 9 15 1 10 16 1 11 18 1 12 19 1 14 20 1 15 20 2 16 21 1 17 18 2 17 19 1 19 21 2 20 21 1', '21 23 C:62 19.18 -14.33 C:56 17.93 -8.01 O 10.69 -8.03 O 15.53 -8.02 O 19.18 -10.13 C:104 13.12 -8.02 C:108 11.90 -10.12 C:108 16.74 -12.92 C:32 13.12 -12.22 C:31 14.32 -12.92 O 19.18 -12.92 O 16.73 -8.72 C:156 11.90 -8.72 C:155 14.32 -8.72 C:131 13.12 -10.82 C:137 15.53 -12.22 C:142 17.96 -10.82 C:146 17.96 -12.22 C:142 16.74 -10.12 C:113 14.32 -10.12 C:119 15.53 -10.82 1 11 1 2 12 1 3 13 1 4 14 1 5 17 1 6 13 1 6 14 2 7 13 2 7 15 1 8 16 2 8 18 1 9 10 1 9 15 1 10 16 1 11 18 1 12 19 1 14 20 1 15 20 2 16 21 1 17 18 2 17 19 1 19 21 2 20 21 1', 'C16H16O5', 288.168, 'C', 'ph58_581_2e', 1429, '', '', '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
(5964, 'Gnetupendin A', '10-(4-hydroxy-benzyl)-isorhapontigenin', 'Aromatics', 'Stilbenes', '', '[CH3:3001]O[c:3]3[cH:2][c:1]([CH:7]=[CH:8][c:9]1[cH:14][c:13](O)[cH:12][c:11](O)[c:10]1[CH2:15][c:16]2[cH:21][cH:20][c:19](O)[cH:18][cH:17]2)[cH:6][cH:5][c:4]3O', 'COc3cc(C=Cc1cc(O)cc(O)c1Cc2ccc(O)cc2)ccc3O', '[CH3:56]O[c:148]3[cH:110][c:131]([CH:130]=[CH:125][c:139]1[cH:118][c:157](O)[cH:103][c:157](O)[c:104]1[CH2:30][c:134]2[cH:130][cH:116][c:156](O)[cH:116][cH:130]2)[cH:121][cH:116][c:147]3O', '27 29 C:3001 16.79 -13.30 O 20.42 -2.80 O 10.72 -2.80 O 14.37 -13.30 O 15.58 -2.80 C:7 14.37 -7.70 C:8 13.16 -7.00 C:18 19.21 -4.91 C:20 18.00 -2.80 C:6 13.16 -9.80 C:5 13.16 -11.20 C:17 18.00 -5.60 C:21 16.79 -3.51 C:12 13.16 -2.80 C:14 11.94 -4.91 C:2 15.58 -9.80 C:15 15.58 -5.60 O 16.79 -11.90 C:19 19.21 -3.51 C:13 11.94 -3.51 C:1 14.37 -9.10 C:4 14.37 -11.90 C:11 14.37 -3.51 C:16 16.79 -4.91 C:9 13.16 -5.60 C:3 15.58 -11.20 C:10 14.37 -4.91 1 18 1 2 19 1 3 20 1 4 22 1 5 23 1 6 7 2 6 21 1 7 25 1 8 12 1 8 19 2 9 13 2 9 19 1 10 11 1 10 21 2 11 22 2 12 24 2 13 24 1 14 20 1 14 23 2 15 20 2 15 25 1 16 21 1 16 26 2 17 24 1 17 27 1 18 26 1 22 26 1 23 27 1 25 27 2', '27 29 C 16.79 -13.30 O 20.42 -2.80 O 10.72 -2.80 O 14.37 -13.30 O 15.58 -2.80 C 14.37 -7.70 C 13.16 -7.00 C 19.21 -4.91 C 18.00 -2.80 C 13.16 -9.80 C 13.16 -11.20 C 18.00 -5.60 C 16.79 -3.51 C 13.16 -2.80 C 11.94 -4.91 C 15.58 -9.80 C 15.58 -5.60 O 16.79 -11.90 C 19.21 -3.51 C 11.94 -3.51 C 14.37 -9.10 C 14.37 -11.90 C 14.37 -3.51 C 16.79 -4.91 C 13.16 -5.60 C 15.58 -11.20 C 14.37 -4.91 1 18 1 2 19 1 3 20 1 4 22 1 5 23 1 6 7 2 6 21 1 7 25 1 8 12 1 8 19 2 9 13 2 9 19 1 10 11 1 10 21 2 11 22 2 12 24 2 13 24 1 14 20 1 14 23 2 15 20 2 15 25 1 16 21 1 16 26 2 17 24 1 17 27 1 18 26 1 22 26 1 23 27 1 25 27 2', '27 29 C:56 16.79 -13.30 O 20.42 -2.80 O 10.72 -2.80 O 14.37 -13.30 O 15.58 -2.80 C:130 14.37 -7.70 C:125 13.16 -7.00 C:116 19.21 -4.91 C:116 18.00 -2.80 C:121 13.16 -9.80 C:116 13.16 -11.20 C:130 18.00 -5.60 C:130 16.79 -3.51 C:103 13.16 -2.80 C:118 11.94 -4.91 C:110 15.58 -9.80 C:30 15.58 -5.60 O 16.79 -11.90 C:156 19.21 -3.51 C:157 11.94 -3.51 C:131 14.37 -9.10 C:147 14.37 -11.90 C:157 14.37 -3.51 C:134 16.79 -4.91 C:139 13.16 -5.60 C:148 15.58 -11.20 C:104 14.37 -4.91 1 18 1 2 19 1 3 20 1 4 22 1 5 23 1 6 7 2 6 21 1 7 25 1 8 12 1 8 19 2 9 13 2 9 19 1 10 11 1 10 21 2 11 22 2 12 24 2 13 24 1 14 20 1 14 23 2 15 20 2 15 25 1 16 21 1 16 26 2 17 24 1 17 27 1 18 26 1 22 26 1 23 27 1 25 27 2', 'C22H20O5', 364.232, 'A', 'ph58_591_1', 1300, '', '', '1', 1, NULL, NULL),
(5965, 'Gnetupendin B', '10-(3,4-dihydroxybenzyl)-isorhapontigenin', 'Aromatics', 'Stilbenes', '', '[CH3:3001]O[c:3]3[cH:2][c:1]([CH:7]=[CH:8][c:9]1[cH:14][c:13](O)[cH:12][c:11](O)[c:10]1[CH2:15][c:16]2[cH:21][cH:20][c:19](O)[c:18](O)[cH:17]2)[cH:6][cH:5][c:4]3O', 'COc3cc(C=Cc1cc(O)cc(O)c1Cc2ccc(O)c(O)c2)ccc3O', '[CH3:56]O[c:148]3[cH:110][c:131]([CH:130]=[CH:125][c:140]1[cH:118][c:157](O)[cH:103][c:157](O)[c:104]1[CH2:31][c:135]2[cH:116][cH:116][c:144](O)[c:146](O)[cH:120]2)[cH:121][cH:116][c:147]3O', '28 30 C:3001 16.79 -13.30 O 10.72 -2.80 O 20.42 -2.80 O 14.37 -13.30 O 20.42 -5.62 O 15.58 -2.80 C:7 14.37 -7.70 C:8 13.16 -7.00 C:6 13.16 -9.80 C:5 13.16 -11.20 C:20 18.00 -2.80 C:21 16.79 -3.51 C:12 13.16 -2.80 C:14 11.94 -4.91 C:17 18.00 -5.60 C:2 15.58 -9.80 C:15 15.58 -5.60 O 16.79 -11.90 C:13 11.94 -3.51 C:1 14.37 -9.10 C:19 19.21 -3.51 C:4 14.37 -11.90 C:18 19.21 -4.91 C:11 14.37 -3.51 C:16 16.79 -4.91 C:9 13.16 -5.60 C:3 15.58 -11.20 C:10 14.37 -4.91 1 18 1 2 19 1 3 21 1 4 22 1 5 23 1 6 24 1 7 8 2 7 20 1 8 26 1 9 10 1 9 20 2 10 22 2 11 12 2 11 21 1 12 25 1 13 19 1 13 24 2 14 19 2 14 26 1 15 23 1 15 25 2 16 20 1 16 27 2 17 25 1 17 28 1 18 27 1 21 23 2 22 27 1 24 28 1 26 28 2', '28 30 C 16.79 -13.30 O 10.72 -2.80 O 20.42 -2.80 O 14.37 -13.30 O 20.42 -5.62 O 15.58 -2.80 C 14.37 -7.70 C 13.16 -7.00 C 13.16 -9.80 C 13.16 -11.20 C 18.00 -2.80 C 16.79 -3.51 C 13.16 -2.80 C 11.94 -4.91 C 18.00 -5.60 C 15.58 -9.80 C 15.58 -5.60 O 16.79 -11.90 C 11.94 -3.51 C 14.37 -9.10 C 19.21 -3.51 C 14.37 -11.90 C 19.21 -4.91 C 14.37 -3.51 C 16.79 -4.91 C 13.16 -5.60 C 15.58 -11.20 C 14.37 -4.91 1 18 1 2 19 1 3 21 1 4 22 1 5 23 1 6 24 1 7 8 2 7 20 1 8 26 1 9 10 1 9 20 2 10 22 2 11 12 2 11 21 1 12 25 1 13 19 1 13 24 2 14 19 2 14 26 1 15 23 1 15 25 2 16 20 1 16 27 2 17 25 1 17 28 1 18 27 1 21 23 2 22 27 1 24 28 1 26 28 2', '28 30 C:56 16.79 -13.30 O 10.72 -2.80 O 20.42 -2.80 O 14.37 -13.30 O 20.42 -5.62 O 15.58 -2.80 C:130 14.37 -7.70 C:125 13.16 -7.00 C:121 13.16 -9.80 C:116 13.16 -11.20 C:116 18.00 -2.80 C:116 16.79 -3.51 C:103 13.16 -2.80 C:118 11.94 -4.91 C:120 18.00 -5.60 C:110 15.58 -9.80 C:31 15.58 -5.60 O 16.79 -11.90 C:157 11.94 -3.51 C:131 14.37 -9.10 C:144 19.21 -3.51 C:147 14.37 -11.90 C:146 19.21 -4.91 C:157 14.37 -3.51 C:135 16.79 -4.91 C:140 13.16 -5.60 C:148 15.58 -11.20 C:104 14.37 -4.91 1 18 1 2 19 1 3 21 1 4 22 1 5 23 1 6 24 1 7 8 2 7 20 1 8 26 1 9 10 1 9 20 2 10 22 2 11 12 2 11 21 1 12 25 1 13 19 1 13 24 2 14 19 2 14 26 1 15 23 1 15 25 2 16 20 1 16 27 2 17 25 1 17 28 1 18 27 1 21 23 2 22 27 1 24 28 1 26 28 2', 'C22H20O6', 380.232, 'A', 'ph58_591_2', 1300, '', '', '1', 1, NULL, NULL),
(5966, 'Licoagroisoflavone', '5"-(S)-5,4''-dihydroxy-5"-isopropenyl-4",5"-dihydrofurano[2",3":6,7]isoflavone', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH2:6005]=[C:6003]([CH3:6004])[C@H:6002]4[CH2:6001][c:6]3[c:7]([cH:8][c:9]2o[cH:2][c:3]([c:101]1[cH:102][cH:103][c:104](O)[cH:105][cH:106]1)[c:4](=O)[c:10]2[c:5]3O)O4', 'C=C(C)[C@H]4Cc3c(cc2occ(c1ccc(O)cc1)c(=O)c2c3O)O4', '[CH2:113]=[C:144]([CH3:17])[C@H:89]4[CH2:31][c:109]3[c:167]([cH:89][c:159]2o[cH:154][c:124]([c:122]1[cH:131][cH:117][c:160](O)[cH:117][cH:131]1)[c:182](=O)[c:107]2[c:158]3O)O4', '25 28 C:6005 8.60 -8.21 C:6004 8.60 -5.79 O 16.49 -9.80 O 22.56 -10.50 O 14.06 -9.80 C:105 21.35 -8.40 C:103 20.13 -10.50 C:106 20.13 -7.70 C:102 18.92 -9.80 C:2 17.71 -6.30 C:8 14.06 -5.60 C:6001 11.52 -8.13 O 11.52 -5.87 O 16.49 -5.60 C:6003 9.30 -7.00 C:104 21.35 -9.80 C:101 18.92 -8.40 C:7 12.85 -6.30 C:5 14.06 -8.40 C:3 17.71 -7.70 C:6 12.85 -7.70 C:4 16.49 -8.40 C:9 15.27 -6.30 C:10 15.27 -7.70 C:6002 10.70 -7.00 1 15 2 2 15 1 3 22 2 4 16 1 5 19 1 6 8 2 6 16 1 7 9 1 7 16 2 8 17 1 9 17 2 10 14 1 10 20 2 11 18 1 11 23 2 12 21 1 12 25 1 13 18 1 13 25 1 14 23 1 25 15 -2 17 20 1 18 21 2 19 21 1 19 24 2 20 22 1 22 24 1 23 24 1', '25 28 C 8.60 -8.21 C 8.60 -5.79 O 16.49 -9.80 O 22.56 -10.50 O 14.06 -9.80 C 21.35 -8.40 C 20.13 -10.50 C 20.13 -7.70 C 18.92 -9.80 C 17.71 -6.30 C 14.06 -5.60 C 11.52 -8.13 O 11.52 -5.87 O 16.49 -5.60 C 9.30 -7.00 C 21.35 -9.80 C 18.92 -8.40 C 12.85 -6.30 C 14.06 -8.40 C 17.71 -7.70 C 12.85 -7.70 C 16.49 -8.40 C 15.27 -6.30 C 15.27 -7.70 C 10.70 -7.00 1 15 2 2 15 1 3 22 2 4 16 1 5 19 1 6 8 2 6 16 1 7 9 1 7 16 2 8 17 1 9 17 2 10 14 1 10 20 2 11 18 1 11 23 2 12 21 1 12 25 1 13 18 1 13 25 1 14 23 1 25 15 -2 17 20 1 18 21 2 19 21 1 19 24 2 20 22 1 22 24 1 23 24 1', '25 28 C:113 8.60 -8.21 C:17 8.60 -5.79 O 16.49 -9.80 O 22.56 -10.50 O 14.06 -9.80 C:117 21.35 -8.40 C:117 20.13 -10.50 C:131 20.13 -7.70 C:131 18.92 -9.80 C:154 17.71 -6.30 C:89 14.06 -5.60 C:31 11.52 -8.13 O 11.52 -5.87 O 16.49 -5.60 C:144 9.30 -7.00 C:160 21.35 -9.80 C:122 18.92 -8.40 C:167 12.85 -6.30 C:158 14.06 -8.40 C:124 17.71 -7.70 C:109 12.85 -7.70 C:182 16.49 -8.40 C:159 15.27 -6.30 C:107 15.27 -7.70 C:89 10.70 -7.00 1 15 2 2 15 1 3 22 2 4 16 1 5 19 1 6 8 2 6 16 1 7 9 1 7 16 2 8 17 1 9 17 2 10 14 1 10 20 2 11 18 1 11 23 2 12 21 1 12 25 1 13 18 1 13 25 1 14 23 1 25 15 -2 17 20 1 18 21 2 19 21 1 19 24 2 20 22 1 22 24 1 23 24 1', 'C20H16O5', 336.211, 'P', 'ph58_595_1', 1297, '', '', '1', 1, NULL, NULL),
(5967, 'Licoagroside C', '3-b-D-glucopyranosyl-9-methoxycoumestan', 'Flavonoids', 'Pterocarpanoids', '', '[CH3:9001]O[c:9]1[cH:8][cH:7][c:16]4[c:11]([cH:10]1)o[c:12]5[c:13]3[cH:1][cH:2][c:3](O[C@@H:101]2O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]2O)[cH:4][c:14]3o[c:6](=O)[c:15]45', 'COc1ccc4c(c1)oc5c3ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3oc(=O)c45', '[CH3:56]O[c:160]1[cH:114][cH:123][c:117]4[c:157]([cH:98]1)o[c:160]5[c:107]3[cH:122][cH:115][c:161](O[C@@H:102]2O[C@H:79]([CH2:63]O)[C@@H:71](O)[C@H:79](O)[C@H:75]2O)[cH:105][c:155]3o[c:158](=O)[c:104]45', '32 36 C:9001 22.21 -15.68 O 20.49 -7.96 O 8.36 -6.56 O 8.36 -10.75 O 10.79 -12.15 O 13.20 -10.75 C:8 22.54 -11.98 C:2 14.43 -10.05 C:1 15.64 -10.75 C:7 21.71 -10.84 C:10 20.57 -13.41 C:4 15.64 -7.96 C:106 8.36 -7.96 O 22.79 -14.40 O 13.20 -7.96 O 10.79 -7.96 O 18.06 -7.96 O 18.35 -12.12 C:9 21.96 -13.26 C:3 14.43 -8.66 C:6 19.28 -8.66 C:14 16.85 -8.66 C:11 19.75 -12.27 C:13 16.85 -10.05 C:16 20.32 -10.99 C:12 18.06 -10.75 C:15 19.28 -10.05 C:105 9.58 -8.66 C:104 9.58 -10.05 C:103 10.79 -10.75 C:102 11.99 -10.05 C:101 11.99 -8.66 1 14 1 2 21 2 3 13 1 29 4 -2 30 5 -1 31 6 -2 7 10 2 7 19 1 8 9 1 8 20 2 9 24 2 10 25 1 11 19 2 11 23 1 12 20 1 12 22 2 28 13 -1 14 19 1 15 20 1 32 15 -1 16 28 1 16 32 1 17 21 1 17 22 1 18 23 1 18 26 1 21 27 1 22 24 1 23 25 2 24 26 1 25 27 1 26 27 2 28 29 1 29 30 1 30 31 1 31 32 1', '32 36 C 22.21 -15.68 O 20.49 -7.96 O 8.36 -6.56 O 8.36 -10.75 O 10.79 -12.15 O 13.20 -10.75 C 22.54 -11.98 C 14.43 -10.05 C 15.64 -10.75 C 21.71 -10.84 C 20.57 -13.41 C 15.64 -7.96 C 8.36 -7.96 O 22.79 -14.40 O 13.20 -7.96 O 10.79 -7.96 O 18.06 -7.96 O 18.35 -12.12 C 21.96 -13.26 C 14.43 -8.66 C 19.28 -8.66 C 16.85 -8.66 C 19.75 -12.27 C 16.85 -10.05 C 20.32 -10.99 C 18.06 -10.75 C 19.28 -10.05 C 9.58 -8.66 C 9.58 -10.05 C 10.79 -10.75 C 11.99 -10.05 C 11.99 -8.66 1 14 1 2 21 2 3 13 1 29 4 -2 30 5 -1 31 6 -2 7 10 2 7 19 1 8 9 1 8 20 2 9 24 2 10 25 1 11 19 2 11 23 1 12 20 1 12 22 2 28 13 -1 14 19 1 15 20 1 32 15 -1 16 28 1 16 32 1 17 21 1 17 22 1 18 23 1 18 26 1 21 27 1 22 24 1 23 25 2 24 26 1 25 27 1 26 27 2 28 29 1 29 30 1 30 31 1 31 32 1', '32 36 C:56 22.21 -15.68 O 20.49 -7.96 O 8.36 -6.56 O 8.36 -10.75 O 10.79 -12.15 O 13.20 -10.75 C:114 22.54 -11.98 C:115 14.43 -10.05 C:122 15.64 -10.75 C:123 21.71 -10.84 C:98 20.57 -13.41 C:105 15.64 -7.96 C:63 8.36 -7.96 O 22.79 -14.40 O 13.20 -7.96 O 10.79 -7.96 O 18.06 -7.96 O 18.35 -12.12 C:160 21.96 -13.26 C:161 14.43 -8.66 C:158 19.28 -8.66 C:155 16.85 -8.66 C:157 19.75 -12.27 C:107 16.85 -10.05 C:117 20.32 -10.99 C:160 18.06 -10.75 C:104 19.28 -10.05 C:79 9.58 -8.66 C:71 9.58 -10.05 C:79 10.79 -10.75 C:75 11.99 -10.05 C:102 11.99 -8.66 1 14 1 2 21 2 3 13 1 29 4 -2 30 5 -1 31 6 -2 7 10 2 7 19 1 8 9 1 8 20 2 9 24 2 10 25 1 11 19 2 11 23 1 12 20 1 12 22 2 28 13 -1 14 19 1 15 20 1 32 15 -1 16 28 1 16 32 1 17 21 1 17 22 1 18 23 1 18 26 1 21 27 1 22 24 1 23 25 2 24 26 1 25 27 1 26 27 2 28 29 1 29 30 1 30 31 1 31 32 1', 'C22H20O10', 444.229, 'P', 'ph58_595_2', 1297, '', '', '1', 1, NULL, NULL),
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1', 'C34H28O22', 788.351, 'A', 'ph58_611_7', 1079, '', '', '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
(5977, '', '4-O-methylguaiacylglycerol 9-O-b-glucopyranoside', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:4001]O[c:4]2[cH:5][cH:6][c:1]([CH:7](O)[CH:8](O)[CH2:9]O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[cH:2][c:3]2O[CH3:3001]', 'COc2ccc(C(O)C(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc2OC', '[CH3:56]O[c:149]2[cH:112][cH:119][c:136]([CH:73](O)[CH:74](O)[CH2:71]O[C@@H:104]1O[C@H:77]([CH2:62]O)[C@@H:71](O)[C@H:77](O)[C@H:74]1O)[cH:111][c:148]2O[CH3:56]', '27 28 C:4001 8.29 -12.91 C:3001 10.72 -15.71 O 21.63 -6.61 O 15.57 -12.91 O 14.35 -9.41 O 22.84 -11.51 O 22.84 -8.71 O 20.42 -12.91 C:6 11.93 -10.81 C:5 10.72 -11.51 C:2 13.14 -12.91 C:106 20.42 -7.31 C:9 16.78 -10.81 O 9.50 -13.61 O 11.93 -15.01 O 17.99 -11.51 O 19.20 -9.41 C:1 13.14 -11.51 C:4 10.72 -12.91 C:3 11.93 -13.61 C:8 15.57 -11.51 C:7 14.35 -10.81 C:103 21.63 -10.81 C:104 21.63 -9.41 C:102 20.42 -11.51 C:105 20.42 -8.71 C:101 19.20 -10.81 1 14 1 2 15 1 3 12 1 4 21 1 5 22 1 23 6 -2 24 7 -1 25 8 -1 9 10 1 9 18 2 10 19 2 11 18 1 11 20 2 26 12 -2 13 16 1 13 21 1 14 19 1 15 20 1 27 16 -2 17 26 1 17 27 1 18 22 1 19 20 1 21 22 1 23 24 1 23 25 1 24 26 1 25 27 1', '27 28 C 8.29 -12.91 C 10.72 -15.71 O 21.63 -6.61 O 15.57 -12.91 O 14.35 -9.41 O 22.84 -11.51 O 22.84 -8.71 O 20.42 -12.91 C 11.93 -10.81 C 10.72 -11.51 C 13.14 -12.91 C 20.42 -7.31 C 16.78 -10.81 O 9.50 -13.61 O 11.93 -15.01 O 17.99 -11.51 O 19.20 -9.41 C 13.14 -11.51 C 10.72 -12.91 C 11.93 -13.61 C 15.57 -11.51 C 14.35 -10.81 C 21.63 -10.81 C 21.63 -9.41 C 20.42 -11.51 C 20.42 -8.71 C 19.20 -10.81 1 14 1 2 15 1 3 12 1 4 21 1 5 22 1 23 6 -2 24 7 -1 25 8 -1 9 10 1 9 18 2 10 19 2 11 18 1 11 20 2 26 12 -2 13 16 1 13 21 1 14 19 1 15 20 1 27 16 -2 17 26 1 17 27 1 18 22 1 19 20 1 21 22 1 23 24 1 23 25 1 24 26 1 25 27 1', '27 28 C:56 8.29 -12.91 C:56 10.72 -15.71 O 21.63 -6.61 O 15.57 -12.91 O 14.35 -9.41 O 22.84 -11.51 O 22.84 -8.71 O 20.42 -12.91 C:119 11.93 -10.81 C:112 10.72 -11.51 C:111 13.14 -12.91 C:62 20.42 -7.31 C:71 16.78 -10.81 O 9.50 -13.61 O 11.93 -15.01 O 17.99 -11.51 O 19.20 -9.41 C:136 13.14 -11.51 C:149 10.72 -12.91 C:148 11.93 -13.61 C:74 15.57 -11.51 C:73 14.35 -10.81 C:77 21.63 -10.81 C:71 21.63 -9.41 C:74 20.42 -11.51 C:77 20.42 -8.71 C:104 19.20 -10.81 1 14 1 2 15 1 3 12 1 4 21 1 5 22 1 23 6 -2 24 7 -1 25 8 -1 9 10 1 9 18 2 10 19 2 11 18 1 11 20 2 26 12 -2 13 16 1 13 21 1 14 19 1 15 20 1 27 16 -2 17 26 1 17 27 1 18 22 1 19 20 1 21 22 1 23 24 1 23 25 1 24 26 1 25 27 1', 'C17H26O10', 390.176, 'D', 'ph58_615_1', 1543, '', '', '1', 1, NULL, NULL),
(5978, '', '4-O-methylguaiacylglycerol', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:4001]O[c:4]1[cH:5][cH:6][c:1]([CH:7](O)[CH:8](O)[CH2:9]O)[cH:2][c:3]1O[CH3:3001]', 'COc1ccc(C(O)C(O)CO)cc1OC', '[CH3:56]O[c:149]1[cH:112][cH:120][c:136]([CH:74](O)[CH:76](O)[CH2:63]O)[cH:111][c:148]1O[CH3:56]', '16 16 C:4001 10.70 -8.43 C:3001 13.13 -11.23 O 17.98 -8.43 O 16.76 -4.93 C:6 14.34 -6.33 C:5 13.13 -7.03 C:2 15.55 -8.43 C:9 19.19 -6.33 O 11.91 -9.13 O 14.34 -10.53 O 20.40 -7.03 C:1 15.55 -7.03 C:4 13.13 -8.43 C:3 14.34 -9.13 C:8 17.98 -7.03 C:7 16.76 -6.33 1 9 1 2 10 1 3 15 1 4 16 1 5 6 1 5 12 2 6 13 2 7 12 1 7 14 2 8 11 1 8 15 1 9 13 1 10 14 1 12 16 1 13 14 1 15 16 1', '16 16 C 10.70 -8.43 C 13.13 -11.23 O 17.98 -8.43 O 16.76 -4.93 C 14.34 -6.33 C 13.13 -7.03 C 15.55 -8.43 C 19.19 -6.33 O 11.91 -9.13 O 14.34 -10.53 O 20.40 -7.03 C 15.55 -7.03 C 13.13 -8.43 C 14.34 -9.13 C 17.98 -7.03 C 16.76 -6.33 1 9 1 2 10 1 3 15 1 4 16 1 5 6 1 5 12 2 6 13 2 7 12 1 7 14 2 8 11 1 8 15 1 9 13 1 10 14 1 12 16 1 13 14 1 15 16 1', '16 16 C:56 10.70 -8.43 C:56 13.13 -11.23 O 17.98 -8.43 O 16.76 -4.93 C:120 14.34 -6.33 C:112 13.13 -7.03 C:111 15.55 -8.43 C:63 19.19 -6.33 O 11.91 -9.13 O 14.34 -10.53 O 20.40 -7.03 C:136 15.55 -7.03 C:149 13.13 -8.43 C:148 14.34 -9.13 C:76 17.98 -7.03 C:74 16.76 -6.33 1 9 1 2 10 1 3 15 1 4 16 1 5 6 1 5 12 2 6 13 2 7 12 1 7 14 2 8 11 1 8 15 1 9 13 1 10 14 1 12 16 1 13 14 1 15 16 1', 'C11H16O5', 228.115, 'D', 'ph58_615_1a', 1543, '', '', '1', 1, NULL, NULL),
(5979, '', '4-O-methylguaiacylglycerol 8-O-b-glucopyranoside', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:4001]O[c:4]2[cH:5][cH:6][c:1]([CH:7](O)[CH:8]([CH2:9]O)O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[cH:2][c:3]2O[CH3:3001]', 'COc2ccc(C(O)C(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc2OC', '[CH3:56]O[c:149]2[cH:112][cH:119][c:135]([CH:73](O)[CH:87]([CH2:62]O)O[C@@H:104]1O[C@H:77]([CH2:62]O)[C@@H:71](O)[C@H:77](O)[C@H:74]1O)[cH:111][c:148]2O[CH3:56]', '27 28 C:4001 8.91 -10.78 C:3001 11.34 -13.58 O 18.61 -9.38 O 22.27 -11.44 O 14.97 -7.28 O 18.66 -14.96 O 21.07 -13.55 O 16.22 -13.58 C:6 12.55 -8.68 C:5 11.34 -9.38 C:2 13.76 -10.78 C:9 17.40 -8.68 C:106 21.05 -10.75 O 10.12 -11.48 O 12.55 -12.88 O 16.20 -10.78 O 18.63 -10.76 C:1 13.76 -9.38 C:4 11.34 -10.78 C:3 12.55 -11.48 C:7 14.97 -8.68 C:103 18.65 -13.56 C:104 19.85 -12.86 C:102 17.43 -12.87 C:8 16.19 -9.38 C:105 19.84 -11.46 C:101 17.42 -11.47 1 14 1 2 15 1 3 12 1 4 13 1 5 21 1 22 6 -2 23 7 -1 24 8 -1 9 10 1 9 18 2 10 19 2 11 18 1 11 20 2 12 25 1 26 13 -2 14 19 1 15 20 1 16 25 1 27 16 -2 17 26 1 17 27 1 18 21 1 19 20 1 21 25 1 22 23 1 22 24 1 23 26 1 24 27 1', '27 28 C 8.91 -10.78 C 11.34 -13.58 O 18.61 -9.38 O 22.27 -11.44 O 14.97 -7.28 O 18.66 -14.96 O 21.07 -13.55 O 16.22 -13.58 C 12.55 -8.68 C 11.34 -9.38 C 13.76 -10.78 C 17.40 -8.68 C 21.05 -10.75 O 10.12 -11.48 O 12.55 -12.88 O 16.20 -10.78 O 18.63 -10.76 C 13.76 -9.38 C 11.34 -10.78 C 12.55 -11.48 C 14.97 -8.68 C 18.65 -13.56 C 19.85 -12.86 C 17.43 -12.87 C 16.19 -9.38 C 19.84 -11.46 C 17.42 -11.47 1 14 1 2 15 1 3 12 1 4 13 1 5 21 1 22 6 -2 23 7 -1 24 8 -1 9 10 1 9 18 2 10 19 2 11 18 1 11 20 2 12 25 1 26 13 -2 14 19 1 15 20 1 16 25 1 27 16 -2 17 26 1 17 27 1 18 21 1 19 20 1 21 25 1 22 23 1 22 24 1 23 26 1 24 27 1', '27 28 C:56 8.91 -10.78 C:56 11.34 -13.58 O 18.61 -9.38 O 22.27 -11.44 O 14.97 -7.28 O 18.66 -14.96 O 21.07 -13.55 O 16.22 -13.58 C:119 12.55 -8.68 C:112 11.34 -9.38 C:111 13.76 -10.78 C:62 17.40 -8.68 C:62 21.05 -10.75 O 10.12 -11.48 O 12.55 -12.88 O 16.20 -10.78 O 18.63 -10.76 C:135 13.76 -9.38 C:149 11.34 -10.78 C:148 12.55 -11.48 C:73 14.97 -8.68 C:77 18.65 -13.56 C:71 19.85 -12.86 C:74 17.43 -12.87 C:87 16.19 -9.38 C:77 19.84 -11.46 C:104 17.42 -11.47 1 14 1 2 15 1 3 12 1 4 13 1 5 21 1 22 6 -2 23 7 -1 24 8 -1 9 10 1 9 18 2 10 19 2 11 18 1 11 20 2 12 25 1 26 13 -2 14 19 1 15 20 1 16 25 1 27 16 -2 17 26 1 17 27 1 18 21 1 19 20 1 21 25 1 22 23 1 22 24 1 23 26 1 24 27 1', 'C17H26O10', 390.176, 'D', 'ph58_615_2', 1543, '', '', '1', 1, NULL, NULL),
(5980, '3-hydroxyrutaecarpine', '', 'Alkaloids', 'b-Carbolines', 'Indolopyridoquinazolines', 'O=[c:5]5[c:4001]1[cH:4][c:3](O)[cH:2][cH:1][c:1001]1n[c:14001]4[c:13001]3[nH][c:12001]2[cH:12][cH:11][cH:10][cH:9][c:9001]2[c:8001]3[CH2:8][CH2:7]n45', 'O=c5c1cc(O)ccc1nc4c3nc2ccccc2c3CCn45', 'O=[c:160]5[c:122]1[cH:110][c:155](O)[cH:124][cH:128][c:141]1n[c:143]4[c:127]3[nH][c:138]2[cH:112][cH:124][cH:120][cH:120][c:125]2[c:117]3[CH2:19][CH2:41]n45', '23 27 O 19.43 -10.33 O 20.64 -15.23 C:11 10.46 -8.20 C:10 11.29 -7.07 C:2 18.22 -15.23 C:12 11.03 -9.48 C:9 12.68 -7.22 C:1 17.00 -14.53 C:4 19.43 -13.13 C:8 15.79 -8.23 C:7 17.00 -8.93 N 15.79 -12.43 N 13.25 -10.76 C:3 19.43 -14.53 C:8001 14.58 -8.93 C:13001 14.58 -10.33 C:14001 15.79 -11.03 C:5 18.22 -11.03 C:1001 17.00 -13.13 C:12001 12.43 -9.63 C:9001 13.25 -8.50 C:4001 18.22 -12.43 N 17.00 -10.33 1 18 2 2 14 1 3 4 1 3 6 2 4 7 2 5 8 2 5 14 1 6 20 1 7 21 1 8 19 1 9 14 2 9 22 1 10 11 1 10 15 1 11 23 1 12 17 2 12 19 1 13 16 1 13 20 1 15 16 2 15 21 1 16 17 1 17 23 1 18 22 1 18 23 1 19 22 2 20 21 2', '23 27 O 19.43 -10.33 O 20.64 -15.23 C 10.46 -8.20 C 11.29 -7.07 C 18.22 -15.23 C 11.03 -9.48 C 12.68 -7.22 C 17.00 -14.53 C 19.43 -13.13 C 15.79 -8.23 C 17.00 -8.93 N 15.79 -12.43 N 13.25 -10.76 C 19.43 -14.53 C 14.58 -8.93 C 14.58 -10.33 C 15.79 -11.03 C 18.22 -11.03 C 17.00 -13.13 C 12.43 -9.63 C 13.25 -8.50 C 18.22 -12.43 N 17.00 -10.33 1 18 2 2 14 1 3 4 1 3 6 2 4 7 2 5 8 2 5 14 1 6 20 1 7 21 1 8 19 1 9 14 2 9 22 1 10 11 1 10 15 1 11 23 1 12 17 2 12 19 1 13 16 1 13 20 1 15 16 2 15 21 1 16 17 1 17 23 1 18 22 1 18 23 1 19 22 2 20 21 2', '23 27 O 19.43 -10.33 O 20.64 -15.23 C:124 10.46 -8.20 C:120 11.29 -7.07 C:124 18.22 -15.23 C:112 11.03 -9.48 C:120 12.68 -7.22 C:128 17.00 -14.53 C:110 19.43 -13.13 C:19 15.79 -8.23 C:41 17.00 -8.93 N 15.79 -12.43 N 13.25 -10.76 C:155 19.43 -14.53 C:117 14.58 -8.93 C:127 14.58 -10.33 C:143 15.79 -11.03 C:160 18.22 -11.03 C:141 17.00 -13.13 C:138 12.43 -9.63 C:125 13.25 -8.50 C:122 18.22 -12.43 N 17.00 -10.33 1 18 2 2 14 1 3 4 1 3 6 2 4 7 2 5 8 2 5 14 1 6 20 1 7 21 1 8 19 1 9 14 2 9 22 1 10 11 1 10 15 1 11 23 1 12 17 2 12 19 1 13 16 1 13 20 1 15 16 2 15 21 1 16 17 1 17 23 1 18 22 1 18 23 1 19 22 2 20 21 2', 'C18H12N3O2', 302.212, 'C', 'ph58_627_1', 1299, '155.0, 124.8, 224.9 (N)', '', '1', 1, NULL, NULL),
(5981, 'Heliotropinone A', '7-isopropenyl-2,3-dimethoxy-6-methyl-6-vinyl-5,6,7,8-tetrahydronaphthalene-1,4-dione', 'Aromatics', 'Benzoquinones', '', '[CH2:14]=[CH:13][C:6]1([CH3:12])[CH2:5][c:4001]2[c:8001]([CH2:8][CH:7]1[C:9](=[CH2:10])[CH3:11])[c:1](=O)[c:2](O[CH3:201])[c:3](O[CH3:301])[c:4]2=O', 'C=CC1(C)Cc2c(CC1C(=C)C)c(=O)c(OC)c(OC)c2=O', '[CH2:112]=[CH:146][C:38]1([CH3:20])[CH2:34][c:139]2[c:140]([CH2:26][CH:48]1[C:146](=[CH2:113])[CH3:25])[c:184](=O)[c:145](O[CH3:61])[c:145](O[CH3:61])[c:184]2=O', '22 23 C:14 20.45 -10.44 C:10 20.45 -11.84 C:201 10.75 -11.84 C:301 10.75 -10.44 C:11 19.24 -13.94 C:12 18.03 -9.04 O 14.39 -13.94 O 14.39 -8.34 C:13 19.24 -9.74 C:8 16.82 -12.54 C:5 16.82 -9.74 O 11.97 -12.54 O 11.97 -9.74 C:9 19.24 -12.54 C:8001 15.60 -11.84 C:4001 15.60 -10.44 C:2 13.18 -11.84 C:3 13.18 -10.44 C:1 14.39 -12.54 C:4 14.39 -9.74 C:7 18.03 -11.84 C:6 18.03 -10.44 1 9 2 2 14 2 3 12 1 4 13 1 5 14 1 6 22 1 7 19 2 8 20 2 9 22 1 10 15 1 10 21 1 11 16 1 11 22 1 12 17 1 13 18 1 14 21 1 15 16 2 15 19 1 16 20 1 17 18 2 17 19 1 18 20 1 21 22 1', '22 23 C 20.45 -10.44 C 20.45 -11.84 C 10.75 -11.84 C 10.75 -10.44 C 19.24 -13.94 C 18.03 -9.04 O 14.39 -13.94 O 14.39 -8.34 C 19.24 -9.74 C 16.82 -12.54 C 16.82 -9.74 O 11.97 -12.54 O 11.97 -9.74 C 19.24 -12.54 C 15.60 -11.84 C 15.60 -10.44 C 13.18 -11.84 C 13.18 -10.44 C 14.39 -12.54 C 14.39 -9.74 C 18.03 -11.84 C 18.03 -10.44 1 9 2 2 14 2 3 12 1 4 13 1 5 14 1 6 22 1 7 19 2 8 20 2 9 22 1 10 15 1 10 21 1 11 16 1 11 22 1 12 17 1 13 18 1 14 21 1 15 16 2 15 19 1 16 20 1 17 18 2 17 19 1 18 20 1 21 22 1', '22 23 C:112 20.45 -10.44 C:113 20.45 -11.84 C:61 10.75 -11.84 C:61 10.75 -10.44 C:25 19.24 -13.94 C:20 18.03 -9.04 O 14.39 -13.94 O 14.39 -8.34 C:146 19.24 -9.74 C:26 16.82 -12.54 C:34 16.82 -9.74 O 11.97 -12.54 O 11.97 -9.74 C:146 19.24 -12.54 C:140 15.60 -11.84 C:139 15.60 -10.44 C:145 13.18 -11.84 C:145 13.18 -10.44 C:184 14.39 -12.54 C:184 14.39 -9.74 C:48 18.03 -11.84 C:38 18.03 -10.44 1 9 2 2 14 2 3 12 1 4 13 1 5 14 1 6 22 1 7 19 2 8 20 2 9 22 1 10 15 1 10 21 1 11 16 1 11 22 1 12 17 1 13 18 1 14 21 1 15 16 2 15 19 1 16 20 1 17 18 2 17 19 1 18 20 1 21 22 1', 'C18H22O4', 302.19, 'C', 'ph58_631_1', 790, '', '', '1', 1, NULL, NULL),
(5982, 'Heliotropinone B', '2,3-dimethoxy-8a-methyl-5-methyl-ene-5,6,7,8,8a,9,10,10a-octahydroanthracene-1,4-dione', 'Aromatics', 'Benzoquinones', '', '[CH2:13]=[C:12]1[CH2:11][CH2:10][CH2:9][C:6]2([CH3:14])[CH2:5][c:4001]3[c:8001]([CH2:8][CH:7]12)[c:1](=O)[c:2](O[CH3:201])[c:3](O[CH3:301])[c:4]3=O', 'C=C1CCCC2(C)Cc3c(CC12)c(=O)c(OC)c(OC)c3=O', '[CH2:108]=[C:148]1[CH2:37][CH2:23][CH2:41][C:34]2([CH3:17])[CH2:39][c:139]3[c:139]([CH2:23][CH:44]12)[c:184](=O)[c:145](O[CH3:61])[c:145](O[CH3:61])[c:184]3=O', '22 24 C:13 19.24 -13.94 C:201 10.75 -11.84 C:301 10.75 -10.44 C:14 18.03 -9.04 O 14.39 -13.94 O 14.39 -8.34 C:10 20.45 -10.44 C:11 20.45 -11.84 C:9 19.24 -9.74 C:8 16.82 -12.54 C:5 16.82 -9.74 O 11.97 -12.54 O 11.97 -9.74 C:12 19.24 -12.54 C:8001 15.60 -11.84 C:4001 15.60 -10.44 C:2 13.18 -11.84 C:3 13.18 -10.44 C:1 14.39 -12.54 C:4 14.39 -9.74 C:7 18.03 -11.84 C:6 18.03 -10.44 1 14 2 2 12 1 3 13 1 4 22 1 5 19 2 6 20 2 7 8 1 7 9 1 8 14 1 9 22 1 10 15 1 10 21 1 11 16 1 11 22 1 12 17 1 13 18 1 14 21 1 15 16 2 15 19 1 16 20 1 17 18 2 17 19 1 18 20 1 21 22 1', '22 24 C 19.24 -13.94 C 10.75 -11.84 C 10.75 -10.44 C 18.03 -9.04 O 14.39 -13.94 O 14.39 -8.34 C 20.45 -10.44 C 20.45 -11.84 C 19.24 -9.74 C 16.82 -12.54 C 16.82 -9.74 O 11.97 -12.54 O 11.97 -9.74 C 19.24 -12.54 C 15.60 -11.84 C 15.60 -10.44 C 13.18 -11.84 C 13.18 -10.44 C 14.39 -12.54 C 14.39 -9.74 C 18.03 -11.84 C 18.03 -10.44 1 14 2 2 12 1 3 13 1 4 22 1 5 19 2 6 20 2 7 8 1 7 9 1 8 14 1 9 22 1 10 15 1 10 21 1 11 16 1 11 22 1 12 17 1 13 18 1 14 21 1 15 16 2 15 19 1 16 20 1 17 18 2 17 19 1 18 20 1 21 22 1', '22 24 C:108 19.24 -13.94 C:61 10.75 -11.84 C:61 10.75 -10.44 C:17 18.03 -9.04 O 14.39 -13.94 O 14.39 -8.34 C:23 20.45 -10.44 C:37 20.45 -11.84 C:41 19.24 -9.74 C:23 16.82 -12.54 C:39 16.82 -9.74 O 11.97 -12.54 O 11.97 -9.74 C:148 19.24 -12.54 C:139 15.60 -11.84 C:139 15.60 -10.44 C:145 13.18 -11.84 C:145 13.18 -10.44 C:184 14.39 -12.54 C:184 14.39 -9.74 C:44 18.03 -11.84 C:34 18.03 -10.44 1 14 2 2 12 1 3 13 1 4 22 1 5 19 2 6 20 2 7 8 1 7 9 1 8 14 1 9 22 1 10 15 1 10 21 1 11 16 1 11 22 1 12 17 1 13 18 1 14 21 1 15 16 2 15 19 1 16 20 1 17 18 2 17 19 1 18 20 1 21 22 1', 'C18H22O4', 302.19, 'C', 'ph58_631_2', 790, '', '', '1', 1, NULL, NULL),
(5983, 'Blepharin (HBOA-Glc)', '(2R)-2-O-b-D-glucopyranosyl-2H-1,4-benzoxazin-3(4H)-one', 'Alkaloids', 'Benzooxazines', '', 'O=[C:3]2N[c:10]1[cH:5][cH:6][cH:7][cH:8][c:9]1O[C@@H:2]2O[C@@H:101]3O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]3O', 'O=C2Nc1ccccc1O[C@@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O', 'O=[C:160]2N[c:126]1[cH:116][cH:123][cH:123][cH:118][c:140]1O[C@@H:95]2O[C@@H:103]3O[C@H:77]([CH2:61]O)[C@@H:70](O)[C@H:77](O)[C@H:73]3O', '23 25 O 16.14 -12.22 O 17.36 -14.32 O 20.99 -9.42 O 21.00 -12.22 O 18.57 -8.02 C:6 10.08 -11.52 C:7 10.08 -10.12 C:5 11.30 -12.22 C:8 11.30 -9.42 C:106 18.57 -13.62 N 13.72 -12.22 O 13.72 -9.42 O 17.36 -11.52 O 16.14 -9.42 C:3 14.93 -11.52 C:10 12.51 -11.52 C:9 12.51 -10.12 C:103 19.78 -10.12 C:104 19.78 -11.52 C:102 18.57 -9.42 C:105 18.57 -12.22 C:2 14.93 -10.12 C:101 17.36 -10.12 1 15 2 2 10 1 18 3 -1 19 4 -2 20 5 -2 6 7 2 6 8 1 7 9 1 8 16 2 9 17 2 21 10 -1 11 15 1 11 16 1 12 17 1 12 22 1 13 21 1 13 23 1 22 14 -2 23 14 -1 15 22 1 16 17 1 18 19 1 18 20 1 19 21 1 20 23 1', '23 25 O 16.14 -12.22 O 17.36 -14.32 O 20.99 -9.42 O 21.00 -12.22 O 18.57 -8.02 C 10.08 -11.52 C 10.08 -10.12 C 11.30 -12.22 C 11.30 -9.42 C 18.57 -13.62 N 13.72 -12.22 O 13.72 -9.42 O 17.36 -11.52 O 16.14 -9.42 C 14.93 -11.52 C 12.51 -11.52 C 12.51 -10.12 C 19.78 -10.12 C 19.78 -11.52 C 18.57 -9.42 C 18.57 -12.22 C 14.93 -10.12 C 17.36 -10.12 1 15 2 2 10 1 18 3 -1 19 4 -2 20 5 -2 6 7 2 6 8 1 7 9 1 8 16 2 9 17 2 21 10 -1 11 15 1 11 16 1 12 17 1 12 22 1 13 21 1 13 23 1 22 14 -2 23 14 -1 15 22 1 16 17 1 18 19 1 18 20 1 19 21 1 20 23 1', '23 25 O 16.14 -12.22 O 17.36 -14.32 O 20.99 -9.42 O 21.00 -12.22 O 18.57 -8.02 C:123 10.08 -11.52 C:123 10.08 -10.12 C:116 11.30 -12.22 C:118 11.30 -9.42 C:61 18.57 -13.62 N 13.72 -12.22 O 13.72 -9.42 O 17.36 -11.52 O 16.14 -9.42 C:160 14.93 -11.52 C:126 12.51 -11.52 C:140 12.51 -10.12 C:77 19.78 -10.12 C:70 19.78 -11.52 C:73 18.57 -9.42 C:77 18.57 -12.22 C:95 14.93 -10.12 C:103 17.36 -10.12 1 15 2 2 10 1 18 3 -1 19 4 -2 20 5 -2 6 7 2 6 8 1 7 9 1 8 16 2 9 17 2 21 10 -1 11 15 1 11 16 1 12 17 1 12 22 1 13 21 1 13 23 1 22 14 -2 23 14 -1 15 22 1 16 17 1 18 19 1 18 20 1 19 21 1 20 23 1', 'C14H17NO8', 327.152, 'D', 'ph58_637_1', 1074, '', '', '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
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(6000, '', '(rel 5S,8R,9R,10S,13S,15S,16R)-9,13;15,16-Diepoxy-15,16-dimethoxylabdane', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]34[CH2:6][CH2:7][C@@H:8]([CH3:17])[C@:9]2([CH2:11][CH2:12][C@@:13]1([CH2:14][C@@H:15](O[CH3:15001])O[C@H:16]1O[CH3:16001])O2)[C@@:10]3([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]4([CH3:18])[CH3:19]', '[H][C@@]34CC[C@@H](C)[C@]2(CC[C@@]1(C[C@@H](OC)O[C@H]1OC)O2)[C@@]3(C)CCC[C@]4(C)C', '[H][C@@:47]34[CH2:22][CH2:31][C@@H:37]([CH3:17])[C@:94]2([CH2:30][CH2:38][C@@:89]1([CH2:42][C@@H:104](O[CH3:55])O[C@H:106]1O[CH3:55])O2)[C@@:42]3([CH3:17])[CH2:31][CH2:19][CH2:42][C@:34]4([CH3:33])[CH3:22]', '27 30 H 13.48 -14.33 C:15001 20.11 -9.56 C:16001 13.33 -7.78 C:17 17.24 -11.22 C:18 13.20 -15.15 C:19 11.25 -15.14 C:20 12.86 -10.70 C:2 10.97 -11.96 C:7 16.00 -13.35 C:3 10.97 -13.35 C:1 12.21 -11.22 C:6 14.72 -14.08 C:12 14.59 -8.92 C:11 13.86 -10.27 C:14 17.19 -9.66 O 19.34 -8.38 O 14.58 -7.14 O 17.06 -7.40 O 16.02 -10.56 C:8 16.00 -11.96 C:15 17.94 -8.47 C:16 15.75 -7.91 C:4 12.21 -14.08 C:5 13.49 -13.35 C:13 15.83 -9.31 C:10 13.48 -11.96 C:9 14.72 -11.22 24 1 -2 2 16 1 3 17 1 20 4 -2 23 5 -2 23 6 -1 26 7 -1 8 10 1 8 11 1 9 12 1 9 20 1 10 23 1 11 26 1 12 24 1 13 14 1 13 25 1 14 27 1 15 21 1 25 15 -1 21 16 -2 22 17 -2 18 21 1 18 22 1 25 19 -2 27 19 -2 20 27 1 22 25 1 23 24 1 24 26 1 26 27 1', '27 30 H 13.48 -14.33 C 20.11 -9.56 C 13.33 -7.78 C 17.24 -11.22 C 13.20 -15.15 C 11.25 -15.14 C 12.86 -10.70 C 10.97 -11.96 C 16.00 -13.35 C 10.97 -13.35 C 12.21 -11.22 C 14.72 -14.08 C 14.59 -8.92 C 13.86 -10.27 C 17.19 -9.66 O 19.34 -8.38 O 14.58 -7.14 O 17.06 -7.40 O 16.02 -10.56 C 16.00 -11.96 C 17.94 -8.47 C 15.75 -7.91 C 12.21 -14.08 C 13.49 -13.35 C 15.83 -9.31 C 13.48 -11.96 C 14.72 -11.22 24 1 -2 2 16 1 3 17 1 20 4 -2 23 5 -2 23 6 -1 26 7 -1 8 10 1 8 11 1 9 12 1 9 20 1 10 23 1 11 26 1 12 24 1 13 14 1 13 25 1 14 27 1 15 21 1 25 15 -1 21 16 -2 22 17 -2 18 21 1 18 22 1 25 19 -2 27 19 -2 20 27 1 22 25 1 23 24 1 24 26 1 26 27 1', '27 30 H 13.48 -14.33 C:55 20.11 -9.56 C:55 13.33 -7.78 C:17 17.24 -11.22 C:33 13.20 -15.15 C:22 11.25 -15.14 C:17 12.86 -10.70 C:19 10.97 -11.96 C:31 16.00 -13.35 C:42 10.97 -13.35 C:31 12.21 -11.22 C:22 14.72 -14.08 C:38 14.59 -8.92 C:30 13.86 -10.27 C:42 17.19 -9.66 O 19.34 -8.38 O 14.58 -7.14 O 17.06 -7.40 O 16.02 -10.56 C:37 16.00 -11.96 C:104 17.94 -8.47 C:106 15.75 -7.91 C:34 12.21 -14.08 C:47 13.49 -13.35 C:89 15.83 -9.31 C:42 13.48 -11.96 C:94 14.72 -11.22 24 1 -2 2 16 1 3 17 1 20 4 -2 23 5 -2 23 6 -1 26 7 -1 8 10 1 8 11 1 9 12 1 9 20 1 10 23 1 11 26 1 12 24 1 13 14 1 13 25 1 14 27 1 15 21 1 25 15 -1 21 16 -2 22 17 -2 18 21 1 18 22 1 25 19 -2 27 19 -2 20 27 1 22 25 1 23 24 1 24 26 1 26 27 1', 'C22H38O4', 366.241, 'C', 'cpb01_82_8', 1710, '', '', '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
(6016, '', 'ent-Isopimara-15-en-3a ,8a -diol', 'Terpenoids', 'Diterpenoids', 'Isopimaranes', '[H][C@:5]23[CH2:6][CH2:7][C@:8]1(O)[CH2:14][C@@:13]([CH3:17])([CH:15]=[CH2:16])[CH2:12][CH2:11][C@@:9]1([H])[C@:10]2([CH3:20])[CH2:1][CH2:2][C@@H:3](O)[C@@:4]3([CH3:19])[CH3:18]', '[H][C@]23CC[C@]1(O)C[C@@](C)(C=C)CC[C@@]1([H])[C@]2(C)CC[C@@H](O)[C@@]3(C)C', '[H][C@:56]23[CH2:18][CH2:44][C@:72]1(O)[CH2:51][C@@:37]([CH3:24])([CH:152]=[CH2:109])[CH2:38][CH2:17][C@@:57]1([H])[C@:37]2([CH3:16])[CH2:38][CH2:27][C@@H:79](O)[C@@:39]3([CH3:16])[CH3:28]', '24 26 H 14.32 -13.70 H 15.60 -11.58 C:16 20.53 -9.10 C:19 12.12 -14.52 C:18 14.04 -14.53 C:17 18.06 -7.71 C:20 14.32 -9.85 O 10.63 -13.44 O 16.85 -9.90 C:15 19.27 -8.41 C:2 11.84 -11.30 C:12 16.85 -8.42 C:11 15.57 -9.14 C:6 15.57 -13.46 C:1 13.07 -10.57 C:7 16.85 -12.74 C:14 18.05 -10.57 C:3 11.84 -12.74 C:4 13.07 -13.46 C:13 18.05 -9.14 C:5 14.32 -12.74 C:9 15.57 -10.57 C:8 16.85 -11.30 C:10 14.32 -11.30 21 1 -1 22 2 -1 3 10 2 19 4 -1 19 5 -2 20 6 -1 24 7 -2 18 8 -2 23 9 -2 20 10 -2 11 15 1 11 18 1 12 13 1 12 20 1 13 22 1 14 16 1 14 21 1 15 24 1 16 23 1 17 20 1 17 23 1 18 19 1 19 21 1 21 24 1 22 23 1 22 24 1', '24 26 H 14.32 -13.70 H 15.60 -11.58 C 20.53 -9.10 C 12.12 -14.52 C 14.04 -14.53 C 18.06 -7.71 C 14.32 -9.85 O 10.63 -13.44 O 16.85 -9.90 C 19.27 -8.41 C 11.84 -11.30 C 16.85 -8.42 C 15.57 -9.14 C 15.57 -13.46 C 13.07 -10.57 C 16.85 -12.74 C 18.05 -10.57 C 11.84 -12.74 C 13.07 -13.46 C 18.05 -9.14 C 14.32 -12.74 C 15.57 -10.57 C 16.85 -11.30 C 14.32 -11.30 21 1 -1 22 2 -1 3 10 2 19 4 -1 19 5 -2 20 6 -1 24 7 -2 18 8 -2 23 9 -2 20 10 -2 11 15 1 11 18 1 12 13 1 12 20 1 13 22 1 14 16 1 14 21 1 15 24 1 16 23 1 17 20 1 17 23 1 18 19 1 19 21 1 21 24 1 22 23 1 22 24 1', '24 26 H 14.32 -13.70 H 15.60 -11.58 C:109 20.53 -9.10 C:16 12.12 -14.52 C:28 14.04 -14.53 C:24 18.06 -7.71 C:16 14.32 -9.85 O 10.63 -13.44 O 16.85 -9.90 C:152 19.27 -8.41 C:27 11.84 -11.30 C:38 16.85 -8.42 C:17 15.57 -9.14 C:18 15.57 -13.46 C:38 13.07 -10.57 C:44 16.85 -12.74 C:51 18.05 -10.57 C:79 11.84 -12.74 C:39 13.07 -13.46 C:37 18.05 -9.14 C:56 14.32 -12.74 C:57 15.57 -10.57 C:72 16.85 -11.30 C:37 14.32 -11.30 21 1 -1 22 2 -1 3 10 2 19 4 -1 19 5 -2 20 6 -1 24 7 -2 18 8 -2 23 9 -2 20 10 -2 11 15 1 11 18 1 12 13 1 12 20 1 13 22 1 14 16 1 14 21 1 15 24 1 16 23 1 17 20 1 17 23 1 18 19 1 19 21 1 21 24 1 22 23 1 22 24 1', 'C20H34O2', 306.229, 'C', 'cpb02_834_2', 1186, '', '', '1', 1, NULL, NULL),
(6017, '', '14-Deoxy-11,12-didehydroandrographolide', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@:5]23[CH2:6][CH2:7][C:8](=[CH2:17])[C@@H:9]([CH:11]=[CH:12][C:13]1=[CH:14][CH2:15]O[C:16]1=O)[C@:10]2([CH3:20])[CH2:1][CH2:2][C@@H:3](O)[C@@:4]3([CH3:18])[CH2:19]O', '[H][C@]23CCC(=C)[C@@H](C=CC1=CCOC1=O)[C@]2(C)CC[C@@H](O)[C@@]3(C)CO', '[H][C@:54]23[CH2:23][CH2:36][C:149](=[CH2:107])[C@@H:60]([CH:133]=[CH:121][C:127]1=[CH:147][CH2:70]O[C:172]1=O)[C@:39]2([CH3:13])[CH2:37][CH2:27][C@@H:79](O)[C@@:42]3([CH3:23])[CH2:64]O', '25 27 H 15.54 -14.49 C:17 19.23 -11.40 C:18 15.26 -15.30 C:20 15.54 -10.69 O 15.54 -7.44 O 13.76 -16.63 O 11.86 -14.21 C:12 18.00 -9.27 C:11 16.77 -9.98 C:14 19.15 -7.02 C:15 18.70 -5.69 C:19 13.35 -15.29 C:7 18.00 -13.53 C:2 13.07 -12.11 C:6 16.77 -14.24 C:1 14.31 -11.40 O 17.30 -5.69 C:8 18.00 -12.11 C:16 16.87 -7.02 C:13 18.00 -7.85 C:3 13.07 -13.53 C:9 16.77 -11.40 C:5 15.54 -13.53 C:4 14.31 -14.24 C:10 15.54 -12.11 23 1 -1 2 18 2 24 3 -1 25 4 -2 5 19 2 6 12 1 21 7 -2 8 9 2 8 20 1 22 9 -2 10 11 1 10 20 2 11 17 1 24 12 -2 13 15 1 13 18 1 14 16 1 14 21 1 15 23 1 16 25 1 17 19 1 18 22 1 19 20 1 21 24 1 22 25 1 23 24 1 23 25 1', '25 27 H 15.54 -14.49 C 19.23 -11.40 C 15.26 -15.30 C 15.54 -10.69 O 15.54 -7.44 O 13.76 -16.63 O 11.86 -14.21 C 18.00 -9.27 C 16.77 -9.98 C 19.15 -7.02 C 18.70 -5.69 C 13.35 -15.29 C 18.00 -13.53 C 13.07 -12.11 C 16.77 -14.24 C 14.31 -11.40 O 17.30 -5.69 C 18.00 -12.11 C 16.87 -7.02 C 18.00 -7.85 C 13.07 -13.53 C 16.77 -11.40 C 15.54 -13.53 C 14.31 -14.24 C 15.54 -12.11 23 1 -1 2 18 2 24 3 -1 25 4 -2 5 19 2 6 12 1 21 7 -2 8 9 2 8 20 1 22 9 -2 10 11 1 10 20 2 11 17 1 24 12 -2 13 15 1 13 18 1 14 16 1 14 21 1 15 23 1 16 25 1 17 19 1 18 22 1 19 20 1 21 24 1 22 25 1 23 24 1 23 25 1', '25 27 H 15.54 -14.49 C:107 19.23 -11.40 C:23 15.26 -15.30 C:13 15.54 -10.69 O 15.54 -7.44 O 13.76 -16.63 O 11.86 -14.21 C:121 18.00 -9.27 C:133 16.77 -9.98 C:147 19.15 -7.02 C:70 18.70 -5.69 C:64 13.35 -15.29 C:36 18.00 -13.53 C:27 13.07 -12.11 C:23 16.77 -14.24 C:37 14.31 -11.40 O 17.30 -5.69 C:149 18.00 -12.11 C:172 16.87 -7.02 C:127 18.00 -7.85 C:79 13.07 -13.53 C:60 16.77 -11.40 C:54 15.54 -13.53 C:42 14.31 -14.24 C:39 15.54 -12.11 23 1 -1 2 18 2 24 3 -1 25 4 -2 5 19 2 6 12 1 21 7 -2 8 9 2 8 20 1 22 9 -2 10 11 1 10 20 2 11 17 1 24 12 -2 13 15 1 13 18 1 14 16 1 14 21 1 15 23 1 16 25 1 17 19 1 18 22 1 19 20 1 21 24 1 22 25 1 23 24 1 23 25 1', 'C20H28O4', 332.22, 'D', 'cpb03_24_4', 1345, '', '', '1', 1, NULL, NULL),
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(6032, '', '(4S,5R,8S,9R,10S,13R)-9,13-Epoxy-14-labden-19-oic acid', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[CH2:6][CH2:7][C@H:8]([CH3:17])[C@:9]1([CH2:11][CH2:12][C@:13]([CH3:16])([CH:14]=[CH2:15])O1)[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:18])[C:19](=O)O', '[H][C@@]23CC[C@H](C)[C@]1(CC[C@](C)(C=C)O1)[C@@]2(C)CCC[C@]3(C)C(=O)O', '[H][C@@:50]23[CH2:29][CH2:19][C@H:40]([CH3:18])[C@:92]1([CH2:30][CH2:33][C@:83]([CH3:28])([CH:145]=[CH2:111])O1)[C@@:43]2([CH3:16])[CH2:38][CH2:18][CH2:38][C@:44]3([CH3:29])[C:182](=O)O', '24 26 H 15.14 -13.29 C:15 19.62 -7.45 C:17 18.90 -10.17 C:16 17.43 -6.87 C:18 14.86 -14.11 C:20 14.52 -9.65 O 11.55 -13.80 O 13.31 -15.45 C:14 18.85 -8.63 C:2 12.63 -10.91 C:7 17.67 -12.31 C:3 12.63 -12.31 C:6 16.39 -13.04 C:1 13.88 -10.17 C:12 16.26 -7.88 C:11 15.53 -9.22 O 17.69 -9.51 C:19 12.91 -14.10 C:8 17.67 -10.91 C:13 17.50 -8.27 C:5 15.15 -12.31 C:4 13.88 -13.04 C:10 15.14 -10.91 C:9 16.39 -10.17 21 1 -2 2 9 2 19 3 -1 20 4 -1 22 5 -2 23 6 -1 7 18 2 8 18 1 20 9 -2 10 12 1 10 14 1 11 13 1 11 19 1 12 22 1 13 21 1 14 23 1 15 16 1 15 20 1 24 16 -1 17 20 1 17 24 1 22 18 -1 19 24 1 21 22 1 21 23 1 23 24 1', '24 26 H 15.14 -13.29 C 19.62 -7.45 C 18.90 -10.17 C 17.43 -6.87 C 14.86 -14.11 C 14.52 -9.65 O 11.55 -13.80 O 13.31 -15.45 C 18.85 -8.63 C 12.63 -10.91 C 17.67 -12.31 C 12.63 -12.31 C 16.39 -13.04 C 13.88 -10.17 C 16.26 -7.88 C 15.53 -9.22 O 17.69 -9.51 C 12.91 -14.10 C 17.67 -10.91 C 17.50 -8.27 C 15.15 -12.31 C 13.88 -13.04 C 15.14 -10.91 C 16.39 -10.17 21 1 -2 2 9 2 19 3 -1 20 4 -1 22 5 -2 23 6 -1 7 18 2 8 18 1 20 9 -2 10 12 1 10 14 1 11 13 1 11 19 1 12 22 1 13 21 1 14 23 1 15 16 1 15 20 1 24 16 -1 17 20 1 17 24 1 22 18 -1 19 24 1 21 22 1 21 23 1 23 24 1', '24 26 H 15.14 -13.29 C:111 19.62 -7.45 C:18 18.90 -10.17 C:28 17.43 -6.87 C:29 14.86 -14.11 C:16 14.52 -9.65 O 11.55 -13.80 O 13.31 -15.45 C:145 18.85 -8.63 C:18 12.63 -10.91 C:19 17.67 -12.31 C:38 12.63 -12.31 C:29 16.39 -13.04 C:38 13.88 -10.17 C:33 16.26 -7.88 C:30 15.53 -9.22 O 17.69 -9.51 C:182 12.91 -14.10 C:40 17.67 -10.91 C:83 17.50 -8.27 C:50 15.15 -12.31 C:44 13.88 -13.04 C:43 15.14 -10.91 C:92 16.39 -10.17 21 1 -2 2 9 2 19 3 -1 20 4 -1 22 5 -2 23 6 -1 7 18 2 8 18 1 20 9 -2 10 12 1 10 14 1 11 13 1 11 19 1 12 22 1 13 21 1 14 23 1 15 16 1 15 20 1 24 16 -1 17 20 1 17 24 1 22 18 -1 19 24 1 21 22 1 21 23 1 23 24 1', 'C20H32O3', 320.22, 'C', 'np00_226_4', 1919, '', '', '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
(6034, '', '(4S,5R,8S,9R,10S,13R)-9,13-epoxy-6-oxo-14-labden-19-al', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[C:6](=O)[CH2:7][C@H:8]([CH3:17])[C@:9]1([CH2:11][CH2:12][C@:13]([CH3:16])([CH:14]=[CH2:15])O1)[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:18])[CH:19]=O', '[H][C@@]23C(=O)C[C@H](C)[C@]1(CC[C@](C)(C=C)O1)[C@@]2(C)CCC[C@]3(C)C=O', '[H][C@@:61]23[C:213](=O)[CH2:47][C@H:45]([CH3:19])[C@:91]1([CH2:30][CH2:33][C@:84]([CH3:28])([CH:144]=[CH2:112])O1)[C@@:48]2([CH3:19])[CH2:38][CH2:18][CH2:34][C@:49]3([CH3:25])[CH:209]=O', '24 26 H 15.12 -13.78 C:15 19.58 -7.92 C:17 18.88 -10.65 C:16 17.38 -7.35 C:18 14.84 -14.60 C:20 14.50 -10.13 O 11.52 -14.29 O 16.33 -14.93 C:14 18.83 -9.10 C:19 12.89 -14.59 C:2 12.61 -11.39 C:3 12.61 -12.80 C:12 16.23 -8.36 C:1 13.86 -10.65 C:11 15.50 -9.70 C:7 17.63 -12.80 O 17.65 -9.99 C:6 16.36 -13.53 C:8 17.63 -11.39 C:13 17.46 -8.75 C:4 13.86 -13.53 C:5 15.13 -12.80 C:10 15.12 -11.39 C:9 16.36 -10.65 22 1 -2 2 9 2 19 3 -1 20 4 -1 21 5 -2 23 6 -1 7 10 2 8 18 2 20 9 -2 21 10 -1 11 12 1 11 14 1 12 21 1 13 15 1 13 20 1 14 23 1 24 15 -1 16 18 1 16 19 1 17 20 1 17 24 1 18 22 1 19 24 1 21 22 1 22 23 1 23 24 1', '24 26 H 15.12 -13.78 C 19.58 -7.92 C 18.88 -10.65 C 17.38 -7.35 C 14.84 -14.60 C 14.50 -10.13 O 11.52 -14.29 O 16.33 -14.93 C 18.83 -9.10 C 12.89 -14.59 C 12.61 -11.39 C 12.61 -12.80 C 16.23 -8.36 C 13.86 -10.65 C 15.50 -9.70 C 17.63 -12.80 O 17.65 -9.99 C 16.36 -13.53 C 17.63 -11.39 C 17.46 -8.75 C 13.86 -13.53 C 15.13 -12.80 C 15.12 -11.39 C 16.36 -10.65 22 1 -2 2 9 2 19 3 -1 20 4 -1 21 5 -2 23 6 -1 7 10 2 8 18 2 20 9 -2 21 10 -1 11 12 1 11 14 1 12 21 1 13 15 1 13 20 1 14 23 1 24 15 -1 16 18 1 16 19 1 17 20 1 17 24 1 18 22 1 19 24 1 21 22 1 22 23 1 23 24 1', '24 26 H 15.12 -13.78 C:112 19.58 -7.92 C:19 18.88 -10.65 C:28 17.38 -7.35 C:25 14.84 -14.60 C:19 14.50 -10.13 O 11.52 -14.29 O 16.33 -14.93 C:144 18.83 -9.10 C:209 12.89 -14.59 C:18 12.61 -11.39 C:34 12.61 -12.80 C:33 16.23 -8.36 C:38 13.86 -10.65 C:30 15.50 -9.70 C:47 17.63 -12.80 O 17.65 -9.99 C:213 16.36 -13.53 C:45 17.63 -11.39 C:84 17.46 -8.75 C:49 13.86 -13.53 C:61 15.13 -12.80 C:48 15.12 -11.39 C:91 16.36 -10.65 22 1 -2 2 9 2 19 3 -1 20 4 -1 21 5 -2 23 6 -1 7 10 2 8 18 2 20 9 -2 21 10 -1 11 12 1 11 14 1 12 21 1 13 15 1 13 20 1 14 23 1 24 15 -1 16 18 1 16 19 1 17 20 1 17 24 1 18 22 1 19 24 1 21 22 1 22 23 1 23 24 1', 'C20H30O3', 318.22, 'C', 'np00_226_6', 1919, '', '', '1', 1, NULL, NULL),
(6035, '', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[C:6](=O)[CH2:7][C@H:8]([CH3:17])[C@:9]1([CH2:11][CH2:12][C@:13]([CH3:16])([CH:14]=[CH2:15])O1)[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:18])[C:19](=O)O', '[H][C@@]23C(=O)C[C@H](C)[C@]1(CC[C@](C)(C=C)O1)[C@@]2(C)CCC[C@]3(C)C(=O)O', '[H][C@@:62]23[C:222](=O)[CH2:47][C@H:46]([CH3:18])[C@:91]1([CH2:29][CH2:33][C@:84]([CH3:28])([CH:144]=[CH2:112])O1)[C@@:44]2([CH3:18])[CH2:38][CH2:18][CH2:38][C@:51]3([CH3:28])[C:177](=O)O', '25 27 H 15.12 -13.28 C:15 19.58 -7.42 C:17 18.88 -10.16 C:16 17.39 -6.85 C:18 14.84 -14.10 C:20 14.50 -9.64 O 11.54 -13.79 O 16.36 -14.43 O 13.29 -15.44 C:14 18.83 -8.60 C:2 12.61 -10.90 C:12 16.23 -7.86 C:3 12.61 -12.31 C:1 13.86 -10.16 C:11 15.50 -9.20 C:7 17.64 -12.31 O 17.66 -9.50 C:19 12.89 -14.09 C:6 16.36 -13.04 C:8 17.64 -10.90 C:13 17.47 -8.25 C:5 15.13 -12.31 C:4 13.86 -13.04 C:10 15.12 -10.90 C:9 16.36 -10.16 22 1 -2 2 10 2 20 3 -1 21 4 -1 23 5 -2 24 6 -1 7 18 2 8 19 2 9 18 1 21 10 -2 11 13 1 11 14 1 12 15 1 12 21 1 13 23 1 14 24 1 25 15 -1 16 19 1 16 20 1 17 21 1 17 25 1 23 18 -1 19 22 1 20 25 1 22 23 1 22 24 1 24 25 1', '25 27 H 15.12 -13.28 C 19.58 -7.42 C 18.88 -10.16 C 17.39 -6.85 C 14.84 -14.10 C 14.50 -9.64 O 11.54 -13.79 O 16.36 -14.43 O 13.29 -15.44 C 18.83 -8.60 C 12.61 -10.90 C 16.23 -7.86 C 12.61 -12.31 C 13.86 -10.16 C 15.50 -9.20 C 17.64 -12.31 O 17.66 -9.50 C 12.89 -14.09 C 16.36 -13.04 C 17.64 -10.90 C 17.47 -8.25 C 15.13 -12.31 C 13.86 -13.04 C 15.12 -10.90 C 16.36 -10.16 22 1 -2 2 10 2 20 3 -1 21 4 -1 23 5 -2 24 6 -1 7 18 2 8 19 2 9 18 1 21 10 -2 11 13 1 11 14 1 12 15 1 12 21 1 13 23 1 14 24 1 25 15 -1 16 19 1 16 20 1 17 21 1 17 25 1 23 18 -1 19 22 1 20 25 1 22 23 1 22 24 1 24 25 1', '25 27 H 15.12 -13.28 C:112 19.58 -7.42 C:18 18.88 -10.16 C:28 17.39 -6.85 C:28 14.84 -14.10 C:18 14.50 -9.64 O 11.54 -13.79 O 16.36 -14.43 O 13.29 -15.44 C:144 18.83 -8.60 C:18 12.61 -10.90 C:33 16.23 -7.86 C:38 12.61 -12.31 C:38 13.86 -10.16 C:29 15.50 -9.20 C:47 17.64 -12.31 O 17.66 -9.50 C:177 12.89 -14.09 C:222 16.36 -13.04 C:46 17.64 -10.90 C:84 17.47 -8.25 C:62 15.13 -12.31 C:51 13.86 -13.04 C:44 15.12 -10.90 C:91 16.36 -10.16 22 1 -2 2 10 2 20 3 -1 21 4 -1 23 5 -2 24 6 -1 7 18 2 8 19 2 9 18 1 21 10 -2 11 13 1 11 14 1 12 15 1 12 21 1 13 23 1 14 24 1 25 15 -1 16 19 1 16 20 1 17 21 1 17 25 1 23 18 -1 19 22 1 20 25 1 22 23 1 22 24 1 24 25 1', 'C20H30O4', 334.22, 'C', 'np00_226_7', 1919, '', '', '1', 1, NULL, NULL),
(6036, '', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[C:6](=O)[CH2:7][C@H:8]([CH3:17])[C@:9]1([CH2:11][CH2:12][C@:13]([CH3:16])([CH:14]=[CH2:15])O1)[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:18])[CH2:19]O[C:19001]([CH3:19002])=O', '[H][C@@]23C(=O)C[C@H](C)[C@]1(CC[C@](C)(C=C)O1)[C@@]2(C)CCC[C@]3(C)COC(C)=O', '[H][C@@:61]23[C:213](=O)[CH2:48][C@H:46]([CH3:21])[C@:92]1([CH2:30][CH2:33][C@:84]([CH3:28])([CH:144]=[CH2:111])O1)[C@@:49]2([CH3:19])[CH2:38][CH2:17][CH2:35][C@:36]3([CH3:26])[CH2:65]O[C:176]([CH3:21])=O', '27 29 H 16.30 -12.95 C:15 20.75 -7.09 C:19002 10.39 -14.19 C:17 20.05 -9.82 C:16 18.56 -6.51 C:18 16.02 -13.77 C:20 15.68 -9.30 O 12.16 -15.83 O 17.54 -14.10 C:14 20.00 -8.27 C:2 13.79 -10.56 C:3 13.79 -11.97 C:1 15.04 -9.82 C:12 17.41 -7.53 C:11 16.68 -8.87 C:7 18.81 -11.97 C:19 14.07 -13.76 O 12.70 -13.46 O 18.83 -9.16 C:19001 11.75 -14.49 C:6 17.54 -12.70 C:8 18.81 -10.56 C:13 18.64 -7.92 C:4 15.04 -12.70 C:5 16.31 -11.97 C:10 16.30 -10.56 C:9 17.54 -9.82 25 1 -2 2 10 2 3 20 1 22 4 -1 23 5 -1 24 6 -2 26 7 -1 8 20 2 9 21 2 23 10 -2 11 12 1 11 13 1 12 24 1 13 26 1 14 15 1 14 23 1 27 15 -1 16 21 1 16 22 1 17 18 1 24 17 -1 18 20 1 19 23 1 19 27 1 21 25 1 22 27 1 24 25 1 25 26 1 26 27 1', '27 29 H 16.30 -12.95 C 20.75 -7.09 C 10.39 -14.19 C 20.05 -9.82 C 18.56 -6.51 C 16.02 -13.77 C 15.68 -9.30 O 12.16 -15.83 O 17.54 -14.10 C 20.00 -8.27 C 13.79 -10.56 C 13.79 -11.97 C 15.04 -9.82 C 17.41 -7.53 C 16.68 -8.87 C 18.81 -11.97 C 14.07 -13.76 O 12.70 -13.46 O 18.83 -9.16 C 11.75 -14.49 C 17.54 -12.70 C 18.81 -10.56 C 18.64 -7.92 C 15.04 -12.70 C 16.31 -11.97 C 16.30 -10.56 C 17.54 -9.82 25 1 -2 2 10 2 3 20 1 22 4 -1 23 5 -1 24 6 -2 26 7 -1 8 20 2 9 21 2 23 10 -2 11 12 1 11 13 1 12 24 1 13 26 1 14 15 1 14 23 1 27 15 -1 16 21 1 16 22 1 17 18 1 24 17 -1 18 20 1 19 23 1 19 27 1 21 25 1 22 27 1 24 25 1 25 26 1 26 27 1', '27 29 H 16.30 -12.95 C:111 20.75 -7.09 C:21 10.39 -14.19 C:21 20.05 -9.82 C:28 18.56 -6.51 C:26 16.02 -13.77 C:19 15.68 -9.30 O 12.16 -15.83 O 17.54 -14.10 C:144 20.00 -8.27 C:17 13.79 -10.56 C:35 13.79 -11.97 C:38 15.04 -9.82 C:33 17.41 -7.53 C:30 16.68 -8.87 C:48 18.81 -11.97 C:65 14.07 -13.76 O 12.70 -13.46 O 18.83 -9.16 C:176 11.75 -14.49 C:213 17.54 -12.70 C:46 18.81 -10.56 C:84 18.64 -7.92 C:36 15.04 -12.70 C:61 16.31 -11.97 C:49 16.30 -10.56 C:92 17.54 -9.82 25 1 -2 2 10 2 3 20 1 22 4 -1 23 5 -1 24 6 -2 26 7 -1 8 20 2 9 21 2 23 10 -2 11 12 1 11 13 1 12 24 1 13 26 1 14 15 1 14 23 1 27 15 -1 16 21 1 16 22 1 17 18 1 24 17 -1 18 20 1 19 23 1 19 27 1 21 25 1 22 27 1 24 25 1 25 26 1 26 27 1', 'C22H34O4', 362.241, 'C', 'np00_226_8', 1919, '', '', '1', 1, NULL, NULL),
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