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
(17422, 'Xanthohumol', '', 'Flavonoids', 'Chalconoids', '', '[CH3:106001]O[c:106]1[cH:105][c:104](O)[c:103]([CH2:201][CH:202]=[C:203]([CH3:204])[CH3:203001])[c:102](O)[c:101]1[C:192](=O)[CH:91]=[CH:92][c:1]2[cH:2][cH:3][c:4](O)[cH:5][cH:6]2', 'COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)C=Cc2ccc(O)cc2', '[CH3:56]O[c:160]1[cH:91][c:162](O)[c:107]([CH2:21][CH:123]=[C:130]([CH3:18])[CH3:25])[c:165](O)[c:105]1[C:192](=O)[CH:124]=[CH:142][c:126]2[cH:130][cH:116][c:160](O)[cH:116][cH:130]2', '26 27 C:106001 17.85 -7.94 C:204 10.58 -13.54 C:203001 11.80 -15.64 O 17.85 -13.54 O 23.92 -7.24 O 13.01 -9.34 O 15.43 -13.54 C:91 19.06 -11.44 C:92 19.06 -10.04 C:202 13.01 -13.54 C:3 22.71 -9.34 C:5 21.49 -7.24 C:2 21.49 -10.04 C:6 20.28 -7.94 C:105 15.43 -9.34 C:201 13.01 -12.14 O 17.85 -9.34 C:203 11.80 -14.24 C:192 17.85 -12.14 C:4 22.71 -7.94 C:1 20.28 -9.34 C:104 14.22 -10.04 C:102 15.43 -12.14 C:106 16.64 -10.04 C:103 14.22 -11.44 C:101 16.64 -11.44 1 17 1 2 18 1 3 18 1 4 19 2 5 20 1 6 22 1 7 23 1 8 9 2 8 19 1 9 21 1 10 16 1 10 18 2 11 13 1 11 20 2 12 14 2 12 20 1 13 21 2 14 21 1 15 22 1 15 24 2 16 25 1 17 24 1 19 26 1 22 25 2 23 25 1 23 26 2 24 26 1', '26 27 C 17.85 -7.94 C 10.58 -13.54 C 11.80 -15.64 O 17.85 -13.54 O 23.92 -7.24 O 13.01 -9.34 O 15.43 -13.54 C 19.06 -11.44 C 19.06 -10.04 C 13.01 -13.54 C 22.71 -9.34 C 21.49 -7.24 C 21.49 -10.04 C 20.28 -7.94 C 15.43 -9.34 C 13.01 -12.14 O 17.85 -9.34 C 11.80 -14.24 C 17.85 -12.14 C 22.71 -7.94 C 20.28 -9.34 C 14.22 -10.04 C 15.43 -12.14 C 16.64 -10.04 C 14.22 -11.44 C 16.64 -11.44 1 17 1 2 18 1 3 18 1 4 19 2 5 20 1 6 22 1 7 23 1 8 9 2 8 19 1 9 21 1 10 16 1 10 18 2 11 13 1 11 20 2 12 14 2 12 20 1 13 21 2 14 21 1 15 22 1 15 24 2 16 25 1 17 24 1 19 26 1 22 25 2 23 25 1 23 26 2 24 26 1', '26 27 C:56 17.85 -7.94 C:18 10.58 -13.54 C:25 11.80 -15.64 O 17.85 -13.54 O 23.92 -7.24 O 13.01 -9.34 O 15.43 -13.54 C:124 19.06 -11.44 C:142 19.06 -10.04 C:123 13.01 -13.54 C:116 22.71 -9.34 C:116 21.49 -7.24 C:130 21.49 -10.04 C:130 20.28 -7.94 C:91 15.43 -9.34 C:21 13.01 -12.14 O 17.85 -9.34 C:130 11.80 -14.24 C:192 17.85 -12.14 C:160 22.71 -7.94 C:126 20.28 -9.34 C:162 14.22 -10.04 C:165 15.43 -12.14 C:160 16.64 -10.04 C:107 14.22 -11.44 C:105 16.64 -11.44 1 17 1 2 18 1 3 18 1 4 19 2 5 20 1 6 22 1 7 23 1 8 9 2 8 19 1 9 21 1 10 16 1 10 18 2 11 13 1 11 20 2 12 14 2 12 20 1 13 21 2 14 21 1 15 22 1 15 24 2 16 25 1 17 24 1 19 26 1 22 25 2 23 25 1 23 26 2 24 26 1', 'C21H22O5', 354.222, 'D', 'np05_43_1', 4378, '', '', '1', 47, NULL, NULL),
(17423, 'Xanthohumol D', '', 'Flavonoids', 'Chalconoids', '', '[CH2:204]=[C:203]([CH3:205])[CH:202](O)[CH2:201][c:103]2[c:104](O)[cH:105][c:106](O[CH3:106001])[c:101]([C:192](=O)[CH:91]=[CH:92][c:1]1[cH:2][cH:3][c:4](O)[cH:5][cH:6]1)[c:102]2O', 'C=C(C)C(O)Cc2c(O)cc(OC)c(C(=O)C=Cc1ccc(O)cc1)c2O', '[CH2:110]=[C:148]([CH3:17])[CH:74](O)[CH2:29][c:105]2[c:163](O)[cH:91][c:161](O[CH3:56])[c:105]([C:192](=O)[CH:124]=[CH:143][c:126]1[cH:130][cH:116][c:160](O)[cH:116][cH:130]1)[c:165]2O', '27 28 C:204 10.58 -13.54 C:106001 17.85 -7.94 C:205 11.80 -15.64 O 17.85 -13.54 O 23.92 -7.24 O 13.01 -9.34 O 15.43 -13.54 O 14.22 -14.24 C:91 19.06 -11.44 C:92 19.06 -10.04 C:3 22.71 -9.34 C:5 21.49 -7.24 C:2 21.49 -10.04 C:6 20.28 -7.94 C:105 15.43 -9.34 C:201 13.01 -12.14 O 17.85 -9.34 C:203 11.80 -14.24 C:192 17.85 -12.14 C:4 22.71 -7.94 C:1 20.28 -9.34 C:104 14.22 -10.04 C:102 15.43 -12.14 C:106 16.64 -10.04 C:103 14.22 -11.44 C:101 16.64 -11.44 C:202 13.01 -13.54 1 18 2 2 17 1 3 18 1 4 19 2 5 20 1 6 22 1 7 23 1 8 27 1 9 10 2 9 19 1 10 21 1 11 13 1 11 20 2 12 14 2 12 20 1 13 21 2 14 21 1 15 22 1 15 24 2 16 25 1 16 27 1 17 24 1 18 27 1 19 26 1 22 25 2 23 25 1 23 26 2 24 26 1', '27 28 C 10.58 -13.54 C 17.85 -7.94 C 11.80 -15.64 O 17.85 -13.54 O 23.92 -7.24 O 13.01 -9.34 O 15.43 -13.54 O 14.22 -14.24 C 19.06 -11.44 C 19.06 -10.04 C 22.71 -9.34 C 21.49 -7.24 C 21.49 -10.04 C 20.28 -7.94 C 15.43 -9.34 C 13.01 -12.14 O 17.85 -9.34 C 11.80 -14.24 C 17.85 -12.14 C 22.71 -7.94 C 20.28 -9.34 C 14.22 -10.04 C 15.43 -12.14 C 16.64 -10.04 C 14.22 -11.44 C 16.64 -11.44 C 13.01 -13.54 1 18 2 2 17 1 3 18 1 4 19 2 5 20 1 6 22 1 7 23 1 8 27 1 9 10 2 9 19 1 10 21 1 11 13 1 11 20 2 12 14 2 12 20 1 13 21 2 14 21 1 15 22 1 15 24 2 16 25 1 16 27 1 17 24 1 18 27 1 19 26 1 22 25 2 23 25 1 23 26 2 24 26 1', '27 28 C:110 10.58 -13.54 C:56 17.85 -7.94 C:17 11.80 -15.64 O 17.85 -13.54 O 23.92 -7.24 O 13.01 -9.34 O 15.43 -13.54 O 14.22 -14.24 C:124 19.06 -11.44 C:143 19.06 -10.04 C:116 22.71 -9.34 C:116 21.49 -7.24 C:130 21.49 -10.04 C:130 20.28 -7.94 C:91 15.43 -9.34 C:29 13.01 -12.14 O 17.85 -9.34 C:148 11.80 -14.24 C:192 17.85 -12.14 C:160 22.71 -7.94 C:126 20.28 -9.34 C:163 14.22 -10.04 C:165 15.43 -12.14 C:161 16.64 -10.04 C:105 14.22 -11.44 C:105 16.64 -11.44 C:74 13.01 -13.54 1 18 2 2 17 1 3 18 1 4 19 2 5 20 1 6 22 1 7 23 1 8 27 1 9 10 2 9 19 1 10 21 1 11 13 1 11 20 2 12 14 2 12 20 1 13 21 2 14 21 1 15 22 1 15 24 2 16 25 1 16 27 1 17 24 1 18 27 1 19 26 1 22 25 2 23 25 1 23 26 2 24 26 1', 'C21H22O6', 370.221, 'D', 'np05_43_2', 4378, '', '', '1', 47, NULL, NULL),
(17424, 'Dihydroxanthohumol', '', 'Flavonoids', 'Chalconoids', '', '[CH3:106001]O[c:106]1[cH:105][c:104](O)[c:103]([CH2:201][CH:202]=[C:203]([CH3:204])[CH3:203001])[c:102](O)[c:101]1[C:192](=O)[CH2:91][CH2:92][c:1]2[cH:6][cH:5][c:4](O)[cH:3][cH:2]2', 'COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc2ccc(O)cc2', '[CH3:56]O[c:161]1[cH:91][c:162](O)[c:107]([CH2:21][CH:123]=[C:130]([CH3:18])[CH3:25])[c:164](O)[c:104]1[C:204](=O)[CH2:46][CH2:30][c:131]2[cH:129][cH:115][c:155](O)[cH:115][cH:129]2', '26 27 C:106001 17.85 -7.94 C:204 10.58 -13.54 C:203001 11.80 -15.64 O 17.85 -13.54 O 23.92 -7.24 O 13.01 -9.34 O 15.43 -13.54 C:202 13.01 -13.54 C:5 21.49 -7.24 C:3 22.71 -9.34 C:6 20.28 -7.94 C:2 21.49 -10.04 C:105 15.43 -9.34 C:201 13.01 -12.14 C:91 19.06 -11.44 C:92 19.06 -10.04 O 17.85 -9.34 C:203 11.80 -14.24 C:192 17.85 -12.14 C:4 22.71 -7.94 C:104 14.22 -10.04 C:1 20.28 -9.34 C:102 15.43 -12.14 C:106 16.64 -10.04 C:103 14.22 -11.44 C:101 16.64 -11.44 1 17 1 2 18 1 3 18 1 4 19 2 5 20 1 6 21 1 7 23 1 8 14 1 8 18 2 9 11 2 9 20 1 10 12 1 10 20 2 11 22 1 12 22 2 13 21 1 13 24 2 14 25 1 15 16 1 15 19 1 16 22 1 17 24 1 19 26 1 21 25 2 23 25 1 23 26 2 24 26 1', '26 27 C 17.85 -7.94 C 10.58 -13.54 C 11.80 -15.64 O 17.85 -13.54 O 23.92 -7.24 O 13.01 -9.34 O 15.43 -13.54 C 13.01 -13.54 C 21.49 -7.24 C 22.71 -9.34 C 20.28 -7.94 C 21.49 -10.04 C 15.43 -9.34 C 13.01 -12.14 C 19.06 -11.44 C 19.06 -10.04 O 17.85 -9.34 C 11.80 -14.24 C 17.85 -12.14 C 22.71 -7.94 C 14.22 -10.04 C 20.28 -9.34 C 15.43 -12.14 C 16.64 -10.04 C 14.22 -11.44 C 16.64 -11.44 1 17 1 2 18 1 3 18 1 4 19 2 5 20 1 6 21 1 7 23 1 8 14 1 8 18 2 9 11 2 9 20 1 10 12 1 10 20 2 11 22 1 12 22 2 13 21 1 13 24 2 14 25 1 15 16 1 15 19 1 16 22 1 17 24 1 19 26 1 21 25 2 23 25 1 23 26 2 24 26 1', '26 27 C:56 17.85 -7.94 C:18 10.58 -13.54 C:25 11.80 -15.64 O 17.85 -13.54 O 23.92 -7.24 O 13.01 -9.34 O 15.43 -13.54 C:123 13.01 -13.54 C:115 21.49 -7.24 C:115 22.71 -9.34 C:129 20.28 -7.94 C:129 21.49 -10.04 C:91 15.43 -9.34 C:21 13.01 -12.14 C:46 19.06 -11.44 C:30 19.06 -10.04 O 17.85 -9.34 C:130 11.80 -14.24 C:204 17.85 -12.14 C:155 22.71 -7.94 C:162 14.22 -10.04 C:131 20.28 -9.34 C:164 15.43 -12.14 C:161 16.64 -10.04 C:107 14.22 -11.44 C:104 16.64 -11.44 1 17 1 2 18 1 3 18 1 4 19 2 5 20 1 6 21 1 7 23 1 8 14 1 8 18 2 9 11 2 9 20 1 10 12 1 10 20 2 11 22 1 12 22 2 13 21 1 13 24 2 14 25 1 15 16 1 15 19 1 16 22 1 17 24 1 19 26 1 21 25 2 23 25 1 23 26 2 24 26 1', 'C21H24O5', 356.222, 'D', 'np05_43_3', 4378, '', '', '1', 47, NULL, NULL),
(17425, 'Xanthohumol B', '', 'Flavonoids', 'Chalconoids', '', '[CH3:106001]O[c:106]2[cH:105][c:104]1O[C:203]([CH3:205])([CH3:204])[CH:202](O)[CH2:201][c:103]1[c:102](O)[c:101]2[C:192](=O)[CH:91]=[CH:92][c:1]3[cH:6][cH:5][c:4](O)[cH:3][cH:2]3', 'COc2cc1OC(C)(C)C(O)Cc1c(O)c2C(=O)C=Cc3ccc(O)cc3', '[CH3:25]O[c:160]2[cH:92][c:161]1O[C:79]([CH3:56])([CH3:21])[CH:67](O)[CH2:25][c:105]1[c:165](O)[c:100]2[C:192](=O)[CH:124]=[CH:143][c:126]3[cH:131][cH:116][c:160](O)[cH:116][cH:131]3', '27 29 C:106001 17.90 -8.94 C:205 10.49 -11.40 C:204 11.48 -9.69 O 17.90 -14.55 O 23.97 -8.25 O 15.48 -14.55 O 10.63 -13.14 C:91 19.11 -12.44 C:92 19.11 -11.04 C:5 21.54 -8.25 C:3 22.76 -10.34 C:6 20.33 -8.94 C:2 21.54 -11.04 C:105 15.48 -10.34 C:201 13.05 -13.14 O 17.90 -10.34 O 13.05 -10.34 C:192 17.90 -13.14 C:4 22.76 -8.94 C:1 20.33 -10.34 C:102 15.48 -13.14 C:106 16.69 -11.04 C:104 14.26 -11.04 C:103 14.26 -12.44 C:101 16.69 -12.44 C:202 11.85 -12.44 C:203 11.85 -11.04 1 16 1 2 27 1 3 27 1 4 18 2 5 19 1 6 21 1 7 26 1 8 9 2 8 18 1 9 20 1 10 12 2 10 19 1 11 13 1 11 19 2 12 20 1 13 20 2 14 22 2 14 23 1 15 24 1 15 26 1 16 22 1 17 23 1 17 27 1 18 25 1 21 24 1 21 25 2 22 25 1 23 24 2 26 27 1', '27 29 C 17.90 -8.94 C 10.49 -11.40 C 11.48 -9.69 O 17.90 -14.55 O 23.97 -8.25 O 15.48 -14.55 O 10.63 -13.14 C 19.11 -12.44 C 19.11 -11.04 C 21.54 -8.25 C 22.76 -10.34 C 20.33 -8.94 C 21.54 -11.04 C 15.48 -10.34 C 13.05 -13.14 O 17.90 -10.34 O 13.05 -10.34 C 17.90 -13.14 C 22.76 -8.94 C 20.33 -10.34 C 15.48 -13.14 C 16.69 -11.04 C 14.26 -11.04 C 14.26 -12.44 C 16.69 -12.44 C 11.85 -12.44 C 11.85 -11.04 1 16 1 2 27 1 3 27 1 4 18 2 5 19 1 6 21 1 7 26 1 8 9 2 8 18 1 9 20 1 10 12 2 10 19 1 11 13 1 11 19 2 12 20 1 13 20 2 14 22 2 14 23 1 15 24 1 15 26 1 16 22 1 17 23 1 17 27 1 18 25 1 21 24 1 21 25 2 22 25 1 23 24 2 26 27 1', '27 29 C:25 17.90 -8.94 C:56 10.49 -11.40 C:21 11.48 -9.69 O 17.90 -14.55 O 23.97 -8.25 O 15.48 -14.55 O 10.63 -13.14 C:124 19.11 -12.44 C:143 19.11 -11.04 C:116 21.54 -8.25 C:116 22.76 -10.34 C:131 20.33 -8.94 C:131 21.54 -11.04 C:92 15.48 -10.34 C:25 13.05 -13.14 O 17.90 -10.34 O 13.05 -10.34 C:192 17.90 -13.14 C:160 22.76 -8.94 C:126 20.33 -10.34 C:165 15.48 -13.14 C:160 16.69 -11.04 C:161 14.26 -11.04 C:105 14.26 -12.44 C:100 16.69 -12.44 C:67 11.85 -12.44 C:79 11.85 -11.04 1 16 1 2 27 1 3 27 1 4 18 2 5 19 1 6 21 1 7 26 1 8 9 2 8 18 1 9 20 1 10 12 2 10 19 1 11 13 1 11 19 2 12 20 1 13 20 2 14 22 2 14 23 1 15 24 1 15 26 1 16 22 1 17 23 1 17 27 1 18 25 1 21 24 1 21 25 2 22 25 1 23 24 2 26 27 1', 'C21H22O6', 370.221, 'D', 'np05_43_4', 4378, '', '', '1', 47, NULL, NULL),
(17426, 'Prenylflavonoid', '', 'Flavonoids', 'Chalconoids', '', '[CH3:106001]O[c:106]1[cH:105][c:104](O)[c:103]([CH2:201][CH:202](O)[C:203]([CH3:205])([CH3:204])O[CH3:203001])[c:102](O)[c:101]1[C:192](=O)[CH:91]=[CH:92][c:1]2[cH:2][cH:3][c:4](O)[cH:5][cH:6]2', 'COc1cc(O)c(CC(O)C(C)(C)OC)c(O)c1C(=O)C=Cc2ccc(O)cc2', '[CH3:56]O[c:161]1[cH:91][c:165](O)[c:106]([CH2:24][CH:75](O)[C:77]([CH3:20])([CH3:21])O[CH3:49])[c:163](O)[c:105]1[C:192](=O)[CH:124]=[CH:143][c:126]2[cH:130][cH:116][c:160](O)[cH:116][cH:130]2', '29 30 C:106001 18.47 -7.94 C:203001 10.00 -14.25 C:205 12.42 -15.64 C:204 11.21 -13.55 O 18.47 -13.55 O 24.54 -7.24 O 13.63 -9.34 O 16.05 -13.55 O 14.84 -14.25 C:91 19.68 -11.44 C:92 19.68 -10.04 C:3 23.33 -9.34 C:5 22.11 -7.24 C:2 22.11 -10.04 C:6 20.90 -7.94 C:105 16.05 -9.34 C:201 13.63 -12.14 O 18.47 -9.34 O 11.21 -14.95 C:192 18.47 -12.14 C:4 23.33 -7.94 C:1 20.90 -9.34 C:104 14.84 -10.04 C:102 16.05 -12.14 C:106 17.26 -10.04 C:103 14.84 -11.44 C:101 17.26 -11.44 C:202 13.63 -13.55 C:203 12.42 -14.25 1 18 1 2 19 1 3 29 1 4 29 1 5 20 2 6 21 1 7 23 1 8 24 1 9 28 1 10 11 2 10 20 1 11 22 1 12 14 1 12 21 2 13 15 2 13 21 1 14 22 2 15 22 1 16 23 1 16 25 2 17 26 1 17 28 1 18 25 1 19 29 1 20 27 1 23 26 2 24 26 1 24 27 2 25 27 1 28 29 1', '29 30 C 18.47 -7.94 C 10.00 -14.25 C 12.42 -15.64 C 11.21 -13.55 O 18.47 -13.55 O 24.54 -7.24 O 13.63 -9.34 O 16.05 -13.55 O 14.84 -14.25 C 19.68 -11.44 C 19.68 -10.04 C 23.33 -9.34 C 22.11 -7.24 C 22.11 -10.04 C 20.90 -7.94 C 16.05 -9.34 C 13.63 -12.14 O 18.47 -9.34 O 11.21 -14.95 C 18.47 -12.14 C 23.33 -7.94 C 20.90 -9.34 C 14.84 -10.04 C 16.05 -12.14 C 17.26 -10.04 C 14.84 -11.44 C 17.26 -11.44 C 13.63 -13.55 C 12.42 -14.25 1 18 1 2 19 1 3 29 1 4 29 1 5 20 2 6 21 1 7 23 1 8 24 1 9 28 1 10 11 2 10 20 1 11 22 1 12 14 1 12 21 2 13 15 2 13 21 1 14 22 2 15 22 1 16 23 1 16 25 2 17 26 1 17 28 1 18 25 1 19 29 1 20 27 1 23 26 2 24 26 1 24 27 2 25 27 1 28 29 1', '29 30 C:56 18.47 -7.94 C:49 10.00 -14.25 C:20 12.42 -15.64 C:21 11.21 -13.55 O 18.47 -13.55 O 24.54 -7.24 O 13.63 -9.34 O 16.05 -13.55 O 14.84 -14.25 C:124 19.68 -11.44 C:143 19.68 -10.04 C:116 23.33 -9.34 C:116 22.11 -7.24 C:130 22.11 -10.04 C:130 20.90 -7.94 C:91 16.05 -9.34 C:24 13.63 -12.14 O 18.47 -9.34 O 11.21 -14.95 C:192 18.47 -12.14 C:160 23.33 -7.94 C:126 20.90 -9.34 C:165 14.84 -10.04 C:163 16.05 -12.14 C:161 17.26 -10.04 C:106 14.84 -11.44 C:105 17.26 -11.44 C:75 13.63 -13.55 C:77 12.42 -14.25 1 18 1 2 19 1 3 29 1 4 29 1 5 20 2 6 21 1 7 23 1 8 24 1 9 28 1 10 11 2 10 20 1 11 22 1 12 14 1 12 21 2 13 15 2 13 21 1 14 22 2 15 22 1 16 23 1 16 25 2 17 26 1 17 28 1 18 25 1 19 29 1 20 27 1 23 26 2 24 26 1 24 27 2 25 27 1 28 29 1', 'C22H26O7', 402.231, 'D', 'np05_43_5', 4378, '', '', '1', 47, NULL, NULL),
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C:101 13.00 -7.19 C:111 13.03 -14.23 C:111 15.47 -14.23 C:111 19.09 -16.30 C:111 21.50 -16.30 C:118 20.28 -5.79 C:96 14.27 -5.09 C:64 16.68 -12.10 O 15.47 -11.41 O 19.09 -13.52 O 19.09 -7.89 O 17.87 -10.00 O 16.68 -5.09 C:168 14.27 -12.12 C:169 20.28 -14.23 C:167 13.00 -5.79 C:150 21.50 -3.70 C:147 21.50 -5.09 C:147 13.03 -15.62 C:147 15.47 -15.62 C:147 19.09 -17.71 C:147 21.50 -17.71 C:122 14.27 -13.52 C:122 20.28 -15.62 C:164 14.27 -7.89 C:124 19.09 -5.09 C:141 14.27 -16.33 C:141 20.28 -18.40 C:160 17.87 -5.79 C:136 17.87 -7.19 C:180 16.68 -7.89 C:159 15.43 -5.79 C:106 15.43 -7.19 C:75 17.87 -11.41 C:77 20.28 -10.00 C:75 20.28 -11.41 C:105 19.09 -9.29 C:73 19.09 -12.10 1 31 2 2 32 2 3 48 2 4 33 1 5 34 1 6 35 1 7 36 1 8 37 1 9 38 1 10 39 1 11 42 1 12 44 1 13 45 1 52 14 -2 53 15 -1 16 17 2 16 34 1 17 43 1 18 33 1 18 42 2 19 36 1 19 40 2 20 37 2 20 40 1 21 38 1 21 41 2 22 39 2 22 41 1 23 35 1 23 43 2 24 33 2 24 49 1 25 26 1 51 25 -1 26 31 1 27 32 1 55 27 -2 28 47 1 54 28 -1 29 51 1 29 54 1 30 46 1 30 49 1 31 40 1 32 41 1 34 35 2 36 44 2 37 44 1 38 45 2 39 45 1 42 50 1 43 46 1 46 47 2 47 48 1 48 50 1 49 50 2 51 55 1 52 53 1 52 54 1 53 55 1', 'C35H28O20', 768.362, 'M', 'np05_231_1', 4381, '', '', '1', 47, NULL, NULL),
(17436, '', '5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl-5-O-r-L-(3,4,5- trihydroxybenzoyl)arabinofuranoside', 'Flavonoids', 'Flavonoids', 'Flavonols', 'O=[C:205001](O[CH2:205][C@@H:204]4O[C@@H:201](O[c:3]3[c:2]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][cH:102]1)o[c:9]2[cH:8][c:7](O)[cH:6][c:5](O)[c:10]2[c:4]3=O)[C@H:202](O)[C@H:203]4O)[c:205002]5[cH:205003][c:205004](O)[c:205005](O)[c:205006](O)[cH:205007]5', 'O=C(OC[C@@H]4O[C@@H](Oc3c(c1ccc(O)cc1)oc2cc(O)cc(O)c2c3=O)[C@H](O)[C@H]4O)c5cc(O)c(O)c(O)c5', 'O=[C:167](O[CH2:64][C@@H:85]4O[C@@H:109](O[c:134]3[c:158]([c:122]1[cH:131][cH:116][c:159](O)[cH:116][cH:131]1)o[c:158]2[cH:94][c:165](O)[cH:99][c:161](O)[c:105]2[c:180]3=O)[C@H:85](O)[C@H:79]4O)[c:121]5[cH:110][c:146](O)[c:139](O)[c:146](O)[cH:110]5', '41 45 O 16.92 -17.01 O 17.69 -11.49 O 23.74 -5.19 O 12.84 -7.28 O 11.90 -17.65 O 12.47 -12.83 O 15.30 -11.49 O 10.78 -15.10 O 21.62 -14.79 O 22.57 -11.89 C:105 21.32 -5.19 C:103 22.54 -7.28 C:106 20.11 -5.89 C:102 21.32 -7.98 C:205003 14.12 -16.69 C:205007 14.40 -14.28 C:6 14.05 -9.39 C:8 15.30 -7.28 C:205 18.57 -14.76 O 17.18 -14.60 O 20.12 -10.09 O 18.98 -12.31 O 17.69 -7.28 C:205001 16.35 -15.73 C:104 22.54 -5.89 C:7 14.05 -7.98 C:205004 12.73 -16.53 C:205006 13.01 -14.12 C:205002 14.95 -15.57 C:5 15.30 -10.09 C:101 20.11 -7.28 C:205005 12.17 -15.25 C:2 18.89 -7.98 C:3 18.89 -9.39 C:4 17.69 -10.09 C:9 16.47 -7.98 C:10 16.47 -9.39 C:204 19.40 -13.64 C:203 20.80 -13.65 C:202 21.23 -12.32 C:201 20.11 -11.49 1 24 2 2 35 2 3 25 1 4 26 1 5 27 1 6 28 1 7 30 1 8 32 1 39 9 -1 40 10 -2 11 13 2 11 25 1 12 14 1 12 25 2 13 31 1 14 31 2 15 27 1 15 29 2 16 28 2 16 29 1 17 26 1 17 30 2 18 26 2 18 36 1 19 20 1 38 19 -2 20 24 1 21 34 1 41 21 -1 22 38 1 22 41 1 23 33 1 23 36 1 24 29 1 27 32 2 28 32 1 30 37 1 31 33 1 33 34 2 34 35 1 35 37 1 36 37 2 38 39 1 39 40 1 40 41 1', '41 45 O 16.92 -17.01 O 17.69 -11.49 O 23.74 -5.19 O 12.84 -7.28 O 11.90 -17.65 O 12.47 -12.83 O 15.30 -11.49 O 10.78 -15.10 O 21.62 -14.79 O 22.57 -11.89 C 21.32 -5.19 C 22.54 -7.28 C 20.11 -5.89 C 21.32 -7.98 C 14.12 -16.69 C 14.40 -14.28 C 14.05 -9.39 C 15.30 -7.28 C 18.57 -14.76 O 17.18 -14.60 O 20.12 -10.09 O 18.98 -12.31 O 17.69 -7.28 C 16.35 -15.73 C 22.54 -5.89 C 14.05 -7.98 C 12.73 -16.53 C 13.01 -14.12 C 14.95 -15.57 C 15.30 -10.09 C 20.11 -7.28 C 12.17 -15.25 C 18.89 -7.98 C 18.89 -9.39 C 17.69 -10.09 C 16.47 -7.98 C 16.47 -9.39 C 19.40 -13.64 C 20.80 -13.65 C 21.23 -12.32 C 20.11 -11.49 1 24 2 2 35 2 3 25 1 4 26 1 5 27 1 6 28 1 7 30 1 8 32 1 39 9 -1 40 10 -2 11 13 2 11 25 1 12 14 1 12 25 2 13 31 1 14 31 2 15 27 1 15 29 2 16 28 2 16 29 1 17 26 1 17 30 2 18 26 2 18 36 1 19 20 1 38 19 -2 20 24 1 21 34 1 41 21 -1 22 38 1 22 41 1 23 33 1 23 36 1 24 29 1 27 32 2 28 32 1 30 37 1 31 33 1 33 34 2 34 35 1 35 37 1 36 37 2 38 39 1 39 40 1 40 41 1', '41 45 O 16.92 -17.01 O 17.69 -11.49 O 23.74 -5.19 O 12.84 -7.28 O 11.90 -17.65 O 12.47 -12.83 O 15.30 -11.49 O 10.78 -15.10 O 21.62 -14.79 O 22.57 -11.89 C:116 21.32 -5.19 C:116 22.54 -7.28 C:131 20.11 -5.89 C:131 21.32 -7.98 C:110 14.12 -16.69 C:110 14.40 -14.28 C:99 14.05 -9.39 C:94 15.30 -7.28 C:64 18.57 -14.76 O 17.18 -14.60 O 20.12 -10.09 O 18.98 -12.31 O 17.69 -7.28 C:167 16.35 -15.73 C:159 22.54 -5.89 C:165 14.05 -7.98 C:146 12.73 -16.53 C:146 13.01 -14.12 C:121 14.95 -15.57 C:161 15.30 -10.09 C:122 20.11 -7.28 C:139 12.17 -15.25 C:158 18.89 -7.98 C:134 18.89 -9.39 C:180 17.69 -10.09 C:158 16.47 -7.98 C:105 16.47 -9.39 C:85 19.40 -13.64 C:79 20.80 -13.65 C:85 21.23 -12.32 C:109 20.11 -11.49 1 24 2 2 35 2 3 25 1 4 26 1 5 27 1 6 28 1 7 30 1 8 32 1 39 9 -1 40 10 -2 11 13 2 11 25 1 12 14 1 12 25 2 13 31 1 14 31 2 15 27 1 15 29 2 16 28 2 16 29 1 17 26 1 17 30 2 18 26 2 18 36 1 19 20 1 38 19 -2 20 24 1 21 34 1 41 21 -1 22 38 1 22 41 1 23 33 1 23 36 1 24 29 1 27 32 2 28 32 1 30 37 1 31 33 1 33 34 2 34 35 1 35 37 1 36 37 2 38 39 1 39 40 1 40 41 1', 'C27H22O14', 570.281, 'A', 'np05_231_2', 4381, 'error: δ C-4'' at 132.6. Changed by 159.0; error: asignation Ar''', '', '1', 47, NULL, NULL),
(17437, '', '2-Hydroxy-4-O-L-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenylarabinofuranoside', 'Flavonoids', 'Flavonoids', 'Flavonols', 'O=[c:4]3[c:3](O)[c:2]([c:101]2[cH:106][cH:105][c:104](O[C@@H:201]1O[C@@H:204]([CH2:205]O)[C@H:203](O)[C@H:202]1O)[c:103](O)[cH:102]2)o[c:9]4[cH:8][c:7](O)[cH:6][c:5](O)[c:10]34', 'O=c3c(O)c(c2ccc(O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)c(O)c2)oc4cc(O)cc(O)c34', 'O=[c:181]3[c:136](O)[c:159]([c:124]2[cH:124][cH:117][c:151](O[C@@H:110]1O[C@@H:89]([CH2:63]O)[C@H:80](O)[C@H:84]1O)[c:147](O)[cH:118]2)o[c:160]4[cH:96][c:167](O)[cH:101][c:164](O)[c:106]34', '31 34 O 14.25 -15.22 O 22.80 -13.71 O 9.39 -11.00 O 20.32 -11.70 O 11.86 -15.22 O 16.68 -13.82 O 25.13 -9.94 O 23.09 -7.68 C:106 16.68 -9.63 C:105 17.88 -8.93 C:6 10.60 -13.12 C:102 17.88 -11.70 C:8 11.86 -11.00 C:205 23.62 -12.57 O 20.32 -8.93 O 21.67 -11.00 O 14.25 -11.00 C:7 10.60 -11.70 C:103 19.10 -11.00 C:5 11.86 -13.82 C:101 16.68 -11.00 C:104 19.10 -9.63 C:3 15.45 -13.12 C:2 15.45 -11.70 C:4 14.25 -13.82 C:9 13.03 -11.70 C:10 13.03 -13.12 C:204 23.04 -11.28 C:203 23.74 -10.08 C:202 22.80 -9.05 C:201 21.52 -9.63 1 25 2 2 14 1 3 18 1 4 19 1 5 20 1 6 23 1 29 7 -1 30 8 -2 9 10 2 9 21 1 10 22 1 11 18 1 11 20 2 12 19 1 12 21 2 13 18 2 13 26 1 28 14 -2 15 22 1 31 15 -1 16 28 1 16 31 1 17 24 1 17 26 1 19 22 2 20 27 1 21 24 1 23 24 2 23 25 1 25 27 1 26 27 2 28 29 1 29 30 1 30 31 1', '31 34 O 14.25 -15.22 O 22.80 -13.71 O 9.39 -11.00 O 20.32 -11.70 O 11.86 -15.22 O 16.68 -13.82 O 25.13 -9.94 O 23.09 -7.68 C 16.68 -9.63 C 17.88 -8.93 C 10.60 -13.12 C 17.88 -11.70 C 11.86 -11.00 C 23.62 -12.57 O 20.32 -8.93 O 21.67 -11.00 O 14.25 -11.00 C 10.60 -11.70 C 19.10 -11.00 C 11.86 -13.82 C 16.68 -11.00 C 19.10 -9.63 C 15.45 -13.12 C 15.45 -11.70 C 14.25 -13.82 C 13.03 -11.70 C 13.03 -13.12 C 23.04 -11.28 C 23.74 -10.08 C 22.80 -9.05 C 21.52 -9.63 1 25 2 2 14 1 3 18 1 4 19 1 5 20 1 6 23 1 29 7 -1 30 8 -2 9 10 2 9 21 1 10 22 1 11 18 1 11 20 2 12 19 1 12 21 2 13 18 2 13 26 1 28 14 -2 15 22 1 31 15 -1 16 28 1 16 31 1 17 24 1 17 26 1 19 22 2 20 27 1 21 24 1 23 24 2 23 25 1 25 27 1 26 27 2 28 29 1 29 30 1 30 31 1', '31 34 O 14.25 -15.22 O 22.80 -13.71 O 9.39 -11.00 O 20.32 -11.70 O 11.86 -15.22 O 16.68 -13.82 O 25.13 -9.94 O 23.09 -7.68 C:124 16.68 -9.63 C:117 17.88 -8.93 C:101 10.60 -13.12 C:118 17.88 -11.70 C:96 11.86 -11.00 C:63 23.62 -12.57 O 20.32 -8.93 O 21.67 -11.00 O 14.25 -11.00 C:167 10.60 -11.70 C:147 19.10 -11.00 C:164 11.86 -13.82 C:124 16.68 -11.00 C:151 19.10 -9.63 C:136 15.45 -13.12 C:159 15.45 -11.70 C:181 14.25 -13.82 C:160 13.03 -11.70 C:106 13.03 -13.12 C:89 23.04 -11.28 C:80 23.74 -10.08 C:84 22.80 -9.05 C:110 21.52 -9.63 1 25 2 2 14 1 3 18 1 4 19 1 5 20 1 6 23 1 29 7 -1 30 8 -2 9 10 2 9 21 1 10 22 1 11 18 1 11 20 2 12 19 1 12 21 2 13 18 2 13 26 1 28 14 -2 15 22 1 31 15 -1 16 28 1 16 31 1 17 24 1 17 26 1 19 22 2 20 27 1 21 24 1 23 24 2 23 25 1 25 27 1 26 27 2 28 29 1 29 30 1 30 31 1', 'C20H18O11', 434.207, 'M', 'np05_231_3', 4381, '', '', '1', 47, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(17438, 'Tricin-4''-O-(erythro-B-guaiacylglyceryl)ether; Salcolin B', '5,7-dihydroxy-2-[4-{hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethoxy}-3,5-dimethoxyphenyl]-4H-1-benzopyran-4-one', 'Flavonoids', 'Flavolignans', '', '[CH3:206001]O[c:206]4[cH:205][c:204]([C@@H:203](O)[C@@H:202]([CH2:201]O)O[c:104]3[c:105](O[CH3:105001])[cH:106][c:101]([c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[cH:6][c:7](O)[cH:8][c:9]1o2)[cH:102][c:103]3O[CH3:103001])[cH:209][cH:208][c:207]4O', 'COc4cc([C@@H](O)[C@@H](CO)Oc3c(OC)cc(c2cc(=O)c1c(O)cc(O)cc1o2)cc3OC)ccc4O', '[CH3:56]O[c:149]4[cH:112][c:135]([C@@H:74](O)[C@@H:88]([CH2:62]O)O[c:141]3[c:154](O[CH3:57])[cH:105][c:127]([c:164]2[cH:106][c:183](=O)[c:105]1[c:164](O)[cH:100][c:167](O)[cH:95][c:159]1o2)[cH:105][c:154]3O[CH3:57])[cH:121][cH:116][c:148]4O', '38 41 C:206001 26.94 -10.03 C:105001 17.24 -7.23 C:103001 18.45 -13.53 O 12.38 -15.63 O 20.87 -12.13 O 7.53 -11.43 O 25.72 -12.13 O 9.97 -15.63 O 20.87 -7.93 C:208 23.30 -12.13 C:209 22.09 -11.43 C:6 8.74 -13.53 C:106 14.82 -10.03 C:102 16.03 -12.13 C:205 23.30 -9.33 C:3 13.59 -13.53 C:8 9.97 -11.43 C:201 19.66 -11.43 O 25.72 -9.33 O 16.03 -7.93 O 18.45 -12.13 O 18.45 -9.33 O 12.38 -11.43 C:7 8.74 -12.13 C:207 24.51 -11.43 C:101 14.82 -11.43 C:5 9.97 -14.23 C:204 22.09 -10.03 C:206 24.51 -10.03 C:105 16.03 -9.33 C:103 17.24 -11.43 C:2 13.59 -12.13 C:104 17.24 -10.03 C:4 12.38 -14.23 C:9 11.17 -12.13 C:10 11.17 -13.53 C:203 20.87 -9.33 C:202 19.66 -10.03 1 19 1 2 20 1 3 21 1 4 34 2 5 18 1 6 24 1 7 25 1 8 27 1 37 9 -2 10 11 2 10 25 1 11 28 1 12 24 1 12 27 2 13 26 1 13 30 2 14 26 2 14 31 1 15 28 2 15 29 1 16 32 2 16 34 1 17 24 2 17 35 1 38 18 -1 19 29 1 20 30 1 21 31 1 22 33 1 22 38 1 23 32 1 23 35 1 25 29 2 26 32 1 27 36 1 28 37 1 30 33 1 31 33 2 34 36 1 35 36 2 37 38 1', '38 41 C 26.94 -10.03 C 17.24 -7.23 C 18.45 -13.53 O 12.38 -15.63 O 20.87 -12.13 O 7.53 -11.43 O 25.72 -12.13 O 9.97 -15.63 O 20.87 -7.93 C 23.30 -12.13 C 22.09 -11.43 C 8.74 -13.53 C 14.82 -10.03 C 16.03 -12.13 C 23.30 -9.33 C 13.59 -13.53 C 9.97 -11.43 C 19.66 -11.43 O 25.72 -9.33 O 16.03 -7.93 O 18.45 -12.13 O 18.45 -9.33 O 12.38 -11.43 C 8.74 -12.13 C 24.51 -11.43 C 14.82 -11.43 C 9.97 -14.23 C 22.09 -10.03 C 24.51 -10.03 C 16.03 -9.33 C 17.24 -11.43 C 13.59 -12.13 C 17.24 -10.03 C 12.38 -14.23 C 11.17 -12.13 C 11.17 -13.53 C 20.87 -9.33 C 19.66 -10.03 1 19 1 2 20 1 3 21 1 4 34 2 5 18 1 6 24 1 7 25 1 8 27 1 37 9 -2 10 11 2 10 25 1 11 28 1 12 24 1 12 27 2 13 26 1 13 30 2 14 26 2 14 31 1 15 28 2 15 29 1 16 32 2 16 34 1 17 24 2 17 35 1 38 18 -1 19 29 1 20 30 1 21 31 1 22 33 1 22 38 1 23 32 1 23 35 1 25 29 2 26 32 1 27 36 1 28 37 1 30 33 1 31 33 2 34 36 1 35 36 2 37 38 1', '38 41 C:56 26.94 -10.03 C:57 17.24 -7.23 C:57 18.45 -13.53 O 12.38 -15.63 O 20.87 -12.13 O 7.53 -11.43 O 25.72 -12.13 O 9.97 -15.63 O 20.87 -7.93 C:116 23.30 -12.13 C:121 22.09 -11.43 C:100 8.74 -13.53 C:105 14.82 -10.03 C:105 16.03 -12.13 C:112 23.30 -9.33 C:106 13.59 -13.53 C:95 9.97 -11.43 C:62 19.66 -11.43 O 25.72 -9.33 O 16.03 -7.93 O 18.45 -12.13 O 18.45 -9.33 O 12.38 -11.43 C:167 8.74 -12.13 C:148 24.51 -11.43 C:127 14.82 -11.43 C:164 9.97 -14.23 C:135 22.09 -10.03 C:149 24.51 -10.03 C:154 16.03 -9.33 C:154 17.24 -11.43 C:164 13.59 -12.13 C:141 17.24 -10.03 C:183 12.38 -14.23 C:159 11.17 -12.13 C:105 11.17 -13.53 C:74 20.87 -9.33 C:88 19.66 -10.03 1 19 1 2 20 1 3 21 1 4 34 2 5 18 1 6 24 1 7 25 1 8 27 1 37 9 -2 10 11 2 10 25 1 11 28 1 12 24 1 12 27 2 13 26 1 13 30 2 14 26 2 14 31 1 15 28 2 15 29 1 16 32 2 16 34 1 17 24 2 17 35 1 38 18 -1 19 29 1 20 30 1 21 31 1 22 33 1 22 38 1 23 32 1 23 35 1 25 29 2 26 32 1 27 36 1 28 37 1 30 33 1 31 33 2 34 36 1 35 36 2 37 38 1', 'C27H26O11', 526.282, 'P', 'np05_289_1a', 4382, '', '', '1', 47, NULL, NULL),
(17439, 'Tricin-4''-O-(threo-B-guaiacylglyceryl)ether; Salcolin A', '5,7-dihydroxy-2-[4-{2-hydroxy-2-(4-hydroxy-3- methoxyphenyl)-1-(hydroxymethyl)ethoxy}-3,5-dimethoxyphenyl]-4H-1-benzopyran-4-one', 'Flavonoids', 'Flavolignans', '', '[CH3:206001]O[c:206]4[cH:205][c:204]([C@@H:203](O)[C@H:202]([CH2:201]O)O[c:104]3[c:103](O[CH3:103001])[cH:102][c:101]([c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[cH:6][c:7](O)[cH:8][c:9]1o2)[cH:106][c:105]3O[CH3:105001])[cH:209][cH:208][c:207]4O', 'COc4cc([C@@H](O)[C@H](CO)Oc3c(OC)cc(c2cc(=O)c1c(O)cc(O)cc1o2)cc3OC)ccc4O', '[CH3:56]O[c:149]4[cH:112][c:134]([C@@H:74](O)[C@H:89]([CH2:62]O)O[c:142]3[c:154](O[CH3:57])[cH:105][c:127]([c:164]2[cH:106][c:183](=O)[c:105]1[c:164](O)[cH:100][c:167](O)[cH:95][c:159]1o2)[cH:105][c:154]3O[CH3:57])[cH:121][cH:116][c:148]4O', '38 41 C:206001 26.94 -10.03 C:103001 18.45 -13.53 C:105001 17.24 -7.23 O 12.38 -15.63 O 20.87 -12.13 O 7.53 -11.43 O 25.72 -12.13 O 9.97 -15.63 O 20.87 -7.93 C:208 23.30 -12.13 C:209 22.09 -11.43 C:6 8.74 -13.53 C:102 16.03 -12.13 C:106 14.82 -10.03 C:205 23.30 -9.33 C:3 13.59 -13.53 C:8 9.97 -11.43 C:201 19.66 -11.43 O 25.72 -9.33 O 18.45 -12.13 O 16.03 -7.93 O 18.45 -9.33 O 12.38 -11.43 C:7 8.74 -12.13 C:207 24.51 -11.43 C:101 14.82 -11.43 C:5 9.97 -14.23 C:204 22.09 -10.03 C:206 24.51 -10.03 C:103 17.24 -11.43 C:105 16.03 -9.33 C:2 13.59 -12.13 C:104 17.24 -10.03 C:4 12.38 -14.23 C:9 11.17 -12.13 C:10 11.17 -13.53 C:203 20.87 -9.33 C:202 19.66 -10.03 1 19 1 2 20 1 3 21 1 4 34 2 5 18 1 6 24 1 7 25 1 8 27 1 37 9 -2 10 11 2 10 25 1 11 28 1 12 24 1 12 27 2 13 26 2 13 30 1 14 26 1 14 31 2 15 28 2 15 29 1 16 32 2 16 34 1 17 24 2 17 35 1 38 18 -2 19 29 1 20 30 1 21 31 1 22 33 1 22 38 1 23 32 1 23 35 1 25 29 2 26 32 1 27 36 1 28 37 1 30 33 2 31 33 1 34 36 1 35 36 2 37 38 1', '38 41 C 26.94 -10.03 C 18.45 -13.53 C 17.24 -7.23 O 12.38 -15.63 O 20.87 -12.13 O 7.53 -11.43 O 25.72 -12.13 O 9.97 -15.63 O 20.87 -7.93 C 23.30 -12.13 C 22.09 -11.43 C 8.74 -13.53 C 16.03 -12.13 C 14.82 -10.03 C 23.30 -9.33 C 13.59 -13.53 C 9.97 -11.43 C 19.66 -11.43 O 25.72 -9.33 O 18.45 -12.13 O 16.03 -7.93 O 18.45 -9.33 O 12.38 -11.43 C 8.74 -12.13 C 24.51 -11.43 C 14.82 -11.43 C 9.97 -14.23 C 22.09 -10.03 C 24.51 -10.03 C 17.24 -11.43 C 16.03 -9.33 C 13.59 -12.13 C 17.24 -10.03 C 12.38 -14.23 C 11.17 -12.13 C 11.17 -13.53 C 20.87 -9.33 C 19.66 -10.03 1 19 1 2 20 1 3 21 1 4 34 2 5 18 1 6 24 1 7 25 1 8 27 1 37 9 -2 10 11 2 10 25 1 11 28 1 12 24 1 12 27 2 13 26 2 13 30 1 14 26 1 14 31 2 15 28 2 15 29 1 16 32 2 16 34 1 17 24 2 17 35 1 38 18 -2 19 29 1 20 30 1 21 31 1 22 33 1 22 38 1 23 32 1 23 35 1 25 29 2 26 32 1 27 36 1 28 37 1 30 33 2 31 33 1 34 36 1 35 36 2 37 38 1', '38 41 C:56 26.94 -10.03 C:57 18.45 -13.53 C:57 17.24 -7.23 O 12.38 -15.63 O 20.87 -12.13 O 7.53 -11.43 O 25.72 -12.13 O 9.97 -15.63 O 20.87 -7.93 C:116 23.30 -12.13 C:121 22.09 -11.43 C:100 8.74 -13.53 C:105 16.03 -12.13 C:105 14.82 -10.03 C:112 23.30 -9.33 C:106 13.59 -13.53 C:95 9.97 -11.43 C:62 19.66 -11.43 O 25.72 -9.33 O 18.45 -12.13 O 16.03 -7.93 O 18.45 -9.33 O 12.38 -11.43 C:167 8.74 -12.13 C:148 24.51 -11.43 C:127 14.82 -11.43 C:164 9.97 -14.23 C:134 22.09 -10.03 C:149 24.51 -10.03 C:154 17.24 -11.43 C:154 16.03 -9.33 C:164 13.59 -12.13 C:142 17.24 -10.03 C:183 12.38 -14.23 C:159 11.17 -12.13 C:105 11.17 -13.53 C:74 20.87 -9.33 C:89 19.66 -10.03 1 19 1 2 20 1 3 21 1 4 34 2 5 18 1 6 24 1 7 25 1 8 27 1 37 9 -2 10 11 2 10 25 1 11 28 1 12 24 1 12 27 2 13 26 2 13 30 1 14 26 1 14 31 2 15 28 2 15 29 1 16 32 2 16 34 1 17 24 2 17 35 1 38 18 -2 19 29 1 20 30 1 21 31 1 22 33 1 22 38 1 23 32 1 23 35 1 25 29 2 26 32 1 27 36 1 28 37 1 30 33 2 31 33 1 34 36 1 35 36 2 37 38 1', 'C27H26O11', 526.282, 'P', 'np05_289_1b', 4382, '', '', '1', 47, NULL, NULL),
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(17455, '', '5,7,4′-Trihydroxy-8-(2-hydroxy-3-methylbutenyl)flavanone', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH2:205]=[C:203]([CH3:204])[CH:202](O)[CH2:201][c:8]2[c:7](O)[cH:6][c:5](O)[c:10]3[C:4](=O)[CH2:3][CH:2]([c:101]1[cH:102][cH:103][c:104](O)[cH:105][cH:106]1)O[c:9]23', 'C=C(C)C(O)Cc2c(O)cc(O)c3C(=O)CC(c1ccc(O)cc1)Oc23', '[CH2:113]=[C:146]([CH3:16])[CH:85](O)[CH2:30][c:107]2[c:170](O)[cH:90][c:160](O)[c:104]3[C:199](=O)[CH2:43][CH:81]([c:131]1[cH:128][cH:115][c:159](O)[cH:117][cH:130]1)O[c:166]23', '26 28 C:205 14.35 -7.26 C:204 11.93 -7.22 O 16.67 -15.67 O 22.73 -9.37 O 11.82 -11.47 O 14.26 -15.67 O 11.87 -10.01 C:103 21.52 -11.47 C:105 20.31 -9.37 C:102 20.31 -12.18 C:106 19.09 -10.07 C:6 13.03 -13.57 C:3 17.87 -13.57 C:201 14.29 -10.07 O 16.67 -11.47 C:203 13.13 -7.94 C:4 16.67 -14.28 C:104 21.52 -10.07 C:7 13.03 -12.18 C:5 14.26 -14.28 C:101 19.09 -11.47 C:8 14.26 -11.47 C:9 15.46 -12.18 C:10 15.46 -13.57 C:202 13.10 -9.34 C:2 17.87 -12.18 1 16 2 2 16 1 3 17 2 4 18 1 5 19 1 6 20 1 7 25 1 8 10 1 8 18 2 9 11 2 9 18 1 10 21 2 11 21 1 12 19 1 12 20 2 13 17 1 13 26 1 14 22 1 14 25 1 15 23 1 15 26 1 16 25 1 17 24 1 19 22 2 20 24 1 21 26 1 22 23 1 23 24 2', '26 28 C 14.35 -7.26 C 11.93 -7.22 O 16.67 -15.67 O 22.73 -9.37 O 11.82 -11.47 O 14.26 -15.67 O 11.87 -10.01 C 21.52 -11.47 C 20.31 -9.37 C 20.31 -12.18 C 19.09 -10.07 C 13.03 -13.57 C 17.87 -13.57 C 14.29 -10.07 O 16.67 -11.47 C 13.13 -7.94 C 16.67 -14.28 C 21.52 -10.07 C 13.03 -12.18 C 14.26 -14.28 C 19.09 -11.47 C 14.26 -11.47 C 15.46 -12.18 C 15.46 -13.57 C 13.10 -9.34 C 17.87 -12.18 1 16 2 2 16 1 3 17 2 4 18 1 5 19 1 6 20 1 7 25 1 8 10 1 8 18 2 9 11 2 9 18 1 10 21 2 11 21 1 12 19 1 12 20 2 13 17 1 13 26 1 14 22 1 14 25 1 15 23 1 15 26 1 16 25 1 17 24 1 19 22 2 20 24 1 21 26 1 22 23 1 23 24 2', '26 28 C:113 14.35 -7.26 C:16 11.93 -7.22 O 16.67 -15.67 O 22.73 -9.37 O 11.82 -11.47 O 14.26 -15.67 O 11.87 -10.01 C:115 21.52 -11.47 C:117 20.31 -9.37 C:128 20.31 -12.18 C:130 19.09 -10.07 C:90 13.03 -13.57 C:43 17.87 -13.57 C:30 14.29 -10.07 O 16.67 -11.47 C:146 13.13 -7.94 C:199 16.67 -14.28 C:159 21.52 -10.07 C:170 13.03 -12.18 C:160 14.26 -14.28 C:131 19.09 -11.47 C:107 14.26 -11.47 C:166 15.46 -12.18 C:104 15.46 -13.57 C:85 13.10 -9.34 C:81 17.87 -12.18 1 16 2 2 16 1 3 17 2 4 18 1 5 19 1 6 20 1 7 25 1 8 10 1 8 18 2 9 11 2 9 18 1 10 21 2 11 21 1 12 19 1 12 20 2 13 17 1 13 26 1 14 22 1 14 25 1 15 23 1 15 26 1 16 25 1 17 24 1 19 22 2 20 24 1 21 26 1 22 23 1 23 24 2', 'C20H20O6', 356.21, 'C', 'ph05_1094_4', 4386, '', '', '1', 47, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(17457, '', 'A,A''-Dihydro-3,5-dihydroxy-5-isopentenyl-6-O-isopentenylstilbene', 'Aromatics', 'Stilbenes', 'Stilbenes', '[CH3:3004][C:3003]([CH3:3005])=[CH:3002][CH2:3001]O[c:3]2[cH:4][c:5](O)[cH:6][c:1]([CH2:91][CH2:92][c:101]1[cH:106][cH:105][c:104](O)[c:103](O)[cH:102]1)[c:2]2[CH2:201][CH:202]=[C:203]([CH3:205])[CH3:204]', 'CC(C)=CCOc2cc(O)cc(CCc1ccc(O)c(O)c1)c2CC=C(C)C', '[CH3:18][C:136]([CH3:26])=[CH:120][CH2:65]O[c:157]2[cH:98][c:156](O)[cH:108][c:118]([CH2:35][CH2:37][c:133]1[cH:119][cH:116][c:143](O)[c:145](O)[cH:116]1)[c:141]2[CH2:24][CH:124]=[C:129]([CH3:25])[CH3:18]', '28 29 C:3004 11.21 -15.30 C:3005 12.42 -17.39 C:205 18.48 -15.30 C:204 19.67 -13.21 O 12.39 -9.00 O 23.30 -6.90 O 20.88 -5.50 C:3002 13.63 -15.30 C:202 17.25 -13.21 C:105 22.09 -9.00 C:106 20.88 -9.70 C:6 14.86 -9.00 C:4 13.61 -11.10 C:102 19.67 -7.60 C:3001 13.63 -13.89 C:201 17.25 -11.80 C:92 18.45 -9.70 C:91 17.25 -9.00 O 14.86 -13.19 C:3003 12.42 -16.00 C:203 18.45 -13.89 C:5 13.61 -9.70 C:104 22.09 -7.60 C:103 20.88 -6.90 C:101 19.67 -9.00 C:1 16.05 -9.70 C:3 14.86 -11.80 C:2 16.05 -11.10 1 20 1 2 20 1 3 21 1 4 21 1 5 22 1 6 23 1 7 24 1 8 15 1 8 20 2 9 16 1 9 21 2 10 11 1 10 23 2 11 25 2 12 22 1 12 26 2 13 22 2 13 27 1 14 24 2 14 25 1 15 19 1 16 28 1 17 18 1 17 25 1 18 26 1 19 27 1 23 24 1 26 28 1 27 28 2', '28 29 C 11.21 -15.30 C 12.42 -17.39 C 18.48 -15.30 C 19.67 -13.21 O 12.39 -9.00 O 23.30 -6.90 O 20.88 -5.50 C 13.63 -15.30 C 17.25 -13.21 C 22.09 -9.00 C 20.88 -9.70 C 14.86 -9.00 C 13.61 -11.10 C 19.67 -7.60 C 13.63 -13.89 C 17.25 -11.80 C 18.45 -9.70 C 17.25 -9.00 O 14.86 -13.19 C 12.42 -16.00 C 18.45 -13.89 C 13.61 -9.70 C 22.09 -7.60 C 20.88 -6.90 C 19.67 -9.00 C 16.05 -9.70 C 14.86 -11.80 C 16.05 -11.10 1 20 1 2 20 1 3 21 1 4 21 1 5 22 1 6 23 1 7 24 1 8 15 1 8 20 2 9 16 1 9 21 2 10 11 1 10 23 2 11 25 2 12 22 1 12 26 2 13 22 2 13 27 1 14 24 2 14 25 1 15 19 1 16 28 1 17 18 1 17 25 1 18 26 1 19 27 1 23 24 1 26 28 1 27 28 2', '28 29 C:18 11.21 -15.30 C:26 12.42 -17.39 C:25 18.48 -15.30 C:18 19.67 -13.21 O 12.39 -9.00 O 23.30 -6.90 O 20.88 -5.50 C:120 13.63 -15.30 C:124 17.25 -13.21 C:116 22.09 -9.00 C:119 20.88 -9.70 C:108 14.86 -9.00 C:98 13.61 -11.10 C:116 19.67 -7.60 C:65 13.63 -13.89 C:24 17.25 -11.80 C:37 18.45 -9.70 C:35 17.25 -9.00 O 14.86 -13.19 C:136 12.42 -16.00 C:129 18.45 -13.89 C:156 13.61 -9.70 C:143 22.09 -7.60 C:145 20.88 -6.90 C:133 19.67 -9.00 C:118 16.05 -9.70 C:157 14.86 -11.80 C:141 16.05 -11.10 1 20 1 2 20 1 3 21 1 4 21 1 5 22 1 6 23 1 7 24 1 8 15 1 8 20 2 9 16 1 9 21 2 10 11 1 10 23 2 11 25 2 12 22 1 12 26 2 13 22 2 13 27 1 14 24 2 14 25 1 15 19 1 16 28 1 17 18 1 17 25 1 18 26 1 19 27 1 23 24 1 26 28 1 27 28 2', 'C24H30O4', 382.254, '', 'np05_1099_2', 4387, '', '', '1', 47, NULL, NULL),
(17458, '', 'A,A''-Dihydro-3,5,3''-trihydroxy-4''-methoxystilbene', 'Aromatics', 'Stilbenes', 'Stilbenes', '[CH3:104001]O[c:104]2[cH:105][cH:106][c:101]([CH2:92][CH2:91][c:1]1[cH:2][c:3](O)[cH:4][c:5](O)[cH:6]1)[cH:102][c:103]2O', 'COc2ccc(CCc1cc(O)cc(O)c1)cc2O', '[CH3:55]O[c:145]2[cH:115][cH:119][c:135]([CH2:37][CH2:38][c:145]1[cH:107][c:158](O)[cH:100][c:158](O)[cH:107]1)[cH:111][c:146]2O', '19 20 C:104001 23.29 -9.67 O 13.63 -15.29 O 11.17 -11.08 O 19.66 -7.57 C:106 19.66 -11.77 C:105 20.87 -11.08 C:4 12.38 -13.18 C:2 14.82 -13.18 C:6 13.63 -11.07 C:102 18.46 -9.67 C:92 17.24 -11.77 C:91 16.04 -11.08 O 22.08 -8.97 C:3 13.63 -13.89 C:5 12.38 -11.77 C:101 18.46 -11.08 C:1 14.82 -11.77 C:103 19.66 -8.97 C:104 20.87 -9.67 1 13 1 2 14 1 3 15 1 4 18 1 5 6 1 5 16 2 6 19 2 7 14 1 7 15 2 8 14 2 8 17 1 9 15 1 9 17 2 10 16 1 10 18 2 11 12 1 11 16 1 12 17 1 13 19 1 18 19 1', '19 20 C 23.29 -9.67 O 13.63 -15.29 O 11.17 -11.08 O 19.66 -7.57 C 19.66 -11.77 C 20.87 -11.08 C 12.38 -13.18 C 14.82 -13.18 C 13.63 -11.07 C 18.46 -9.67 C 17.24 -11.77 C 16.04 -11.08 O 22.08 -8.97 C 13.63 -13.89 C 12.38 -11.77 C 18.46 -11.08 C 14.82 -11.77 C 19.66 -8.97 C 20.87 -9.67 1 13 1 2 14 1 3 15 1 4 18 1 5 6 1 5 16 2 6 19 2 7 14 1 7 15 2 8 14 2 8 17 1 9 15 1 9 17 2 10 16 1 10 18 2 11 12 1 11 16 1 12 17 1 13 19 1 18 19 1', '19 20 C:55 23.29 -9.67 O 13.63 -15.29 O 11.17 -11.08 O 19.66 -7.57 C:119 19.66 -11.77 C:115 20.87 -11.08 C:100 12.38 -13.18 C:107 14.82 -13.18 C:107 13.63 -11.07 C:111 18.46 -9.67 C:37 17.24 -11.77 C:38 16.04 -11.08 O 22.08 -8.97 C:158 13.63 -13.89 C:158 12.38 -11.77 C:135 18.46 -11.08 C:145 14.82 -11.77 C:146 19.66 -8.97 C:145 20.87 -9.67 1 13 1 2 14 1 3 15 1 4 18 1 5 6 1 5 16 2 6 19 2 7 14 1 7 15 2 8 14 2 8 17 1 9 15 1 9 17 2 10 16 1 10 18 2 11 12 1 11 16 1 12 17 1 13 19 1 18 19 1', 'C15H16O4', 260.158, '', 'np05_1099_3', 4387, '', '', '1', 47, NULL, NULL),
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(17473, 'Soporoside', '', 'Flavonoids', 'Flavonoids', 'Flavonones', 'O=[C:4]4[CH2:3][CH:2]([c:101]1[cH:106][cH:105][c:104](O)[c:103](O)[cH:102]1)O[c:9]5[cH:8][c:7](O[C@@H:201]2O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]2O[C@@H:301]3O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]3O)[cH:6][c:5](O)[c:10]45', 'O=C4CC(c1ccc(O)c(O)c1)Oc5cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c45', 'O=[C:198]4[CH2:43][CH:79]([c:131]1[cH:120][cH:116][c:148](O)[c:148](O)[cH:113]1)O[c:166]5[cH:97][c:163](O[C@@H:101]2O[C@H:75]([CH2:63]O)[C@@H:70](O)[C@H:73](O)[C@H:79]2O[C@@H:103]3O[C@H:77]([CH2:61]O)[C@@H:72](O)[C@H:74](O)[C@H:73]3O)[cH:92][c:168](O)[c:101]45', '43 47 O 20.28 -16.72 O 19.07 -9.02 O 11.69 -6.17 O 26.32 -10.39 O 26.32 -13.21 O 17.88 -16.72 O 8.16 -11.13 O 8.16 -8.32 O 15.42 -6.91 O 10.56 -12.51 O 13.01 -8.31 C:105 23.91 -10.39 C:106 22.70 -11.11 C:6 16.64 -14.61 C:102 23.91 -13.21 C:8 17.88 -12.51 C:206 17.88 -8.31 C:306 10.50 -6.91 C:3 21.48 -14.61 O 20.28 -12.51 O 15.42 -12.51 O 16.64 -10.39 O 11.79 -9.02 O 13.01 -11.11 C:4 20.28 -15.31 C:104 25.11 -11.11 C:103 25.11 -12.51 C:5 17.88 -15.31 C:7 16.64 -13.21 C:101 22.70 -12.51 C:9 19.07 -13.21 C:10 19.07 -14.61 C:303 9.36 -10.42 C:304 9.36 -9.02 C:204 15.42 -8.31 C:302 10.56 -11.11 C:203 14.22 -8.99 C:2 21.48 -13.21 C:205 16.64 -8.99 C:305 10.56 -8.32 C:201 15.42 -11.11 C:301 11.79 -10.42 C:202 14.22 -10.39 1 25 2 2 17 1 3 18 1 4 26 1 5 27 1 6 28 1 33 7 -1 34 8 -2 35 9 -2 36 10 -2 37 11 -1 12 13 2 12 26 1 13 30 1 14 28 2 14 29 1 15 27 1 15 30 2 16 29 2 16 31 1 39 17 -1 40 18 -1 19 25 1 19 38 1 20 31 1 20 38 1 21 29 1 41 21 -1 22 39 1 22 41 1 23 40 1 23 42 1 42 24 -1 43 24 -2 25 32 1 26 27 2 28 32 1 30 38 1 31 32 2 33 34 1 33 36 1 34 40 1 35 37 1 35 39 1 36 42 1 37 43 1 41 43 1', '43 47 O 20.28 -16.72 O 19.07 -9.02 O 11.69 -6.17 O 26.32 -10.39 O 26.32 -13.21 O 17.88 -16.72 O 8.16 -11.13 O 8.16 -8.32 O 15.42 -6.91 O 10.56 -12.51 O 13.01 -8.31 C 23.91 -10.39 C 22.70 -11.11 C 16.64 -14.61 C 23.91 -13.21 C 17.88 -12.51 C 17.88 -8.31 C 10.50 -6.91 C 21.48 -14.61 O 20.28 -12.51 O 15.42 -12.51 O 16.64 -10.39 O 11.79 -9.02 O 13.01 -11.11 C 20.28 -15.31 C 25.11 -11.11 C 25.11 -12.51 C 17.88 -15.31 C 16.64 -13.21 C 22.70 -12.51 C 19.07 -13.21 C 19.07 -14.61 C 9.36 -10.42 C 9.36 -9.02 C 15.42 -8.31 C 10.56 -11.11 C 14.22 -8.99 C 21.48 -13.21 C 16.64 -8.99 C 10.56 -8.32 C 15.42 -11.11 C 11.79 -10.42 C 14.22 -10.39 1 25 2 2 17 1 3 18 1 4 26 1 5 27 1 6 28 1 33 7 -1 34 8 -2 35 9 -2 36 10 -2 37 11 -1 12 13 2 12 26 1 13 30 1 14 28 2 14 29 1 15 27 1 15 30 2 16 29 2 16 31 1 39 17 -1 40 18 -1 19 25 1 19 38 1 20 31 1 20 38 1 21 29 1 41 21 -1 22 39 1 22 41 1 23 40 1 23 42 1 42 24 -1 43 24 -2 25 32 1 26 27 2 28 32 1 30 38 1 31 32 2 33 34 1 33 36 1 34 40 1 35 37 1 35 39 1 36 42 1 37 43 1 41 43 1', '43 47 O 20.28 -16.72 O 19.07 -9.02 O 11.69 -6.17 O 26.32 -10.39 O 26.32 -13.21 O 17.88 -16.72 O 8.16 -11.13 O 8.16 -8.32 O 15.42 -6.91 O 10.56 -12.51 O 13.01 -8.31 C:116 23.91 -10.39 C:120 22.70 -11.11 C:92 16.64 -14.61 C:113 23.91 -13.21 C:97 17.88 -12.51 C:63 17.88 -8.31 C:61 10.50 -6.91 C:43 21.48 -14.61 O 20.28 -12.51 O 15.42 -12.51 O 16.64 -10.39 O 11.79 -9.02 O 13.01 -11.11 C:198 20.28 -15.31 C:148 25.11 -11.11 C:148 25.11 -12.51 C:168 17.88 -15.31 C:163 16.64 -13.21 C:131 22.70 -12.51 C:166 19.07 -13.21 C:101 19.07 -14.61 C:74 9.36 -10.42 C:72 9.36 -9.02 C:70 15.42 -8.31 C:73 10.56 -11.11 C:73 14.22 -8.99 C:79 21.48 -13.21 C:75 16.64 -8.99 C:77 10.56 -8.32 C:101 15.42 -11.11 C:103 11.79 -10.42 C:79 14.22 -10.39 1 25 2 2 17 1 3 18 1 4 26 1 5 27 1 6 28 1 33 7 -1 34 8 -2 35 9 -2 36 10 -2 37 11 -1 12 13 2 12 26 1 13 30 1 14 28 2 14 29 1 15 27 1 15 30 2 16 29 2 16 31 1 39 17 -1 40 18 -1 19 25 1 19 38 1 20 31 1 20 38 1 21 29 1 41 21 -1 22 39 1 22 41 1 23 40 1 23 42 1 42 24 -1 43 24 -2 25 32 1 26 27 2 28 32 1 30 38 1 31 32 2 33 34 1 33 36 1 34 40 1 35 37 1 35 39 1 36 42 1 37 43 1 41 43 1', 'C27H32O16', 612.279, 'D', 'np05_1293_2', 4389, '', '', '1', 47, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(17474, '', '6''-O-Coumaroyl-1''-O-[2-(3,4-dihydroxyphenyl)ethyl]-β-D-glucopyranoside', 'Aromatics', 'Phenyl-alkanoids', 'Phenylethanoids', 'O=[C:201]([CH:202]=[CH:203][c:204]1[cH:209][cH:208][c:207](O)[cH:206][cH:205]1)O[CH2:106][C@H:105]3O[C@@H:101](O[CH2:8][CH2:7][c:1]2[cH:6][cH:5][c:4](O)[c:3](O)[cH:2]2)[C@H:102](O)[C@@H:103](O)[C@@H:104]3O', 'O=C(C=Cc1ccc(O)cc1)OC[C@H]3O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]3O', 'O=[C:170]([CH:117]=[CH:147][c:128]1[cH:118][cH:132][c:162](O)[cH:132][cH:118]1)O[CH2:65][C@H:76]3O[C@@H:105](O[CH2:73][CH2:38][c:132]2[cH:122][cH:116][c:148](O)[c:146](O)[cH:117]2)[C@H:76](O)[C@@H:79](O)[C@@H:72]3O', '33 35 O 17.21 -13.50 O 24.48 -17.71 O 9.96 -9.31 O 12.38 -10.71 O 22.06 -6.50 O 22.06 -9.31 O 19.65 -5.10 C:202 19.65 -13.50 C:203 19.65 -14.91 C:208 22.06 -17.71 C:206 23.27 -15.61 C:209 20.85 -17.01 C:205 22.06 -14.91 C:5 11.17 -7.21 C:6 12.38 -6.50 C:2 13.59 -8.61 C:8 16.03 -7.21 C:7 14.82 -6.50 C:106 19.65 -10.71 O 18.43 -11.41 O 17.25 -6.50 O 18.46 -8.61 C:201 18.43 -12.81 C:207 23.27 -17.01 C:204 20.85 -15.61 C:4 11.17 -8.61 C:3 12.38 -9.31 C:1 13.59 -7.21 C:103 20.85 -7.21 C:104 20.85 -8.61 C:102 19.65 -6.50 C:105 19.65 -9.31 C:101 18.46 -7.21 1 23 2 2 24 1 3 26 1 4 27 1 29 5 -1 30 6 -2 31 7 -2 8 9 2 8 23 1 9 25 1 10 12 1 10 24 2 11 13 2 11 24 1 12 25 2 13 25 1 14 15 1 14 26 2 15 28 2 16 27 2 16 28 1 17 18 1 17 21 1 18 28 1 19 20 1 32 19 -1 20 23 1 33 21 -1 22 32 1 22 33 1 26 27 1 29 30 1 29 31 1 30 32 1 31 33 1', '33 35 O 17.21 -13.50 O 24.48 -17.71 O 9.96 -9.31 O 12.38 -10.71 O 22.06 -6.50 O 22.06 -9.31 O 19.65 -5.10 C 19.65 -13.50 C 19.65 -14.91 C 22.06 -17.71 C 23.27 -15.61 C 20.85 -17.01 C 22.06 -14.91 C 11.17 -7.21 C 12.38 -6.50 C 13.59 -8.61 C 16.03 -7.21 C 14.82 -6.50 C 19.65 -10.71 O 18.43 -11.41 O 17.25 -6.50 O 18.46 -8.61 C 18.43 -12.81 C 23.27 -17.01 C 20.85 -15.61 C 11.17 -8.61 C 12.38 -9.31 C 13.59 -7.21 C 20.85 -7.21 C 20.85 -8.61 C 19.65 -6.50 C 19.65 -9.31 C 18.46 -7.21 1 23 2 2 24 1 3 26 1 4 27 1 29 5 -1 30 6 -2 31 7 -2 8 9 2 8 23 1 9 25 1 10 12 1 10 24 2 11 13 2 11 24 1 12 25 2 13 25 1 14 15 1 14 26 2 15 28 2 16 27 2 16 28 1 17 18 1 17 21 1 18 28 1 19 20 1 32 19 -1 20 23 1 33 21 -1 22 32 1 22 33 1 26 27 1 29 30 1 29 31 1 30 32 1 31 33 1', '33 35 O 17.21 -13.50 O 24.48 -17.71 O 9.96 -9.31 O 12.38 -10.71 O 22.06 -6.50 O 22.06 -9.31 O 19.65 -5.10 C:117 19.65 -13.50 C:147 19.65 -14.91 C:132 22.06 -17.71 C:132 23.27 -15.61 C:118 20.85 -17.01 C:118 22.06 -14.91 C:116 11.17 -7.21 C:122 12.38 -6.50 C:117 13.59 -8.61 C:73 16.03 -7.21 C:38 14.82 -6.50 C:65 19.65 -10.71 O 18.43 -11.41 O 17.25 -6.50 O 18.46 -8.61 C:170 18.43 -12.81 C:162 23.27 -17.01 C:128 20.85 -15.61 C:148 11.17 -8.61 C:146 12.38 -9.31 C:132 13.59 -7.21 C:79 20.85 -7.21 C:72 20.85 -8.61 C:76 19.65 -6.50 C:76 19.65 -9.31 C:105 18.46 -7.21 1 23 2 2 24 1 3 26 1 4 27 1 29 5 -1 30 6 -2 31 7 -2 8 9 2 8 23 1 9 25 1 10 12 1 10 24 2 11 13 2 11 24 1 12 25 2 13 25 1 14 15 1 14 26 2 15 28 2 16 27 2 16 28 1 17 18 1 17 21 1 18 28 1 19 20 1 32 19 -1 20 23 1 33 21 -1 22 32 1 22 33 1 26 27 1 29 30 1 29 31 1 30 32 1 31 33 1', 'C23H26O10', 462.24, 'D', 'np05_1293_3', 4389, '', '', '1', 47, NULL, NULL),
(17475, '', '4''-Methoxy-8-(3-methyl-2-butenyl)-7,2'',3''-trihydroxyisoflavanone', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([CH:3]2[CH2:2]O[c:9]1[c:10]([cH:5][cH:6][c:7](O)[c:8]1[CH2:201][CH:202]=[C:203]([CH3:205])[CH3:204])[C:4]2=O)[c:102](O)[c:103]3O', 'COc3ccc(C2COc1c(ccc(O)c1CC=C(C)C)C2=O)c(O)c3O', '[CH3:56]O[c:147]3[cH:104][cH:119][c:116]([CH:46]2[CH2:70]O[c:161]1[c:114]([cH:128][cH:111][c:162](O)[c:114]1[CH2:22][CH:121]=[C:135]([CH3:26])[CH3:18])[C:193]2=O)[c:143](O)[c:134]3O', '27 29 C:104001 22.70 -16.69 C:205 16.55 -6.17 C:204 14.12 -6.19 O 16.59 -14.58 O 11.75 -10.40 O 22.70 -12.50 O 20.24 -11.10 C:202 15.36 -8.28 C:6 12.97 -12.50 C:105 20.24 -15.29 C:5 14.18 -13.19 C:106 19.05 -14.58 C:201 14.18 -9.01 C:2 17.84 -11.10 O 22.70 -15.29 O 16.59 -10.40 C:203 15.36 -6.88 C:4 16.59 -13.19 C:7 12.97 -11.10 C:103 21.46 -13.19 C:102 20.24 -12.50 C:104 21.46 -14.58 C:10 15.41 -12.50 C:8 14.18 -10.40 C:101 19.05 -13.19 C:9 15.41 -11.10 C:3 17.84 -12.50 1 15 1 2 17 1 3 17 1 4 18 2 5 19 1 6 20 1 7 21 1 8 13 1 8 17 2 9 11 2 9 19 1 10 12 1 10 22 2 11 23 1 12 25 2 13 24 1 14 16 1 14 27 1 15 22 1 16 26 1 18 23 1 18 27 1 19 24 2 20 21 2 20 22 1 21 25 1 23 26 2 24 26 1 25 27 1', '27 29 C 22.70 -16.69 C 16.55 -6.17 C 14.12 -6.19 O 16.59 -14.58 O 11.75 -10.40 O 22.70 -12.50 O 20.24 -11.10 C 15.36 -8.28 C 12.97 -12.50 C 20.24 -15.29 C 14.18 -13.19 C 19.05 -14.58 C 14.18 -9.01 C 17.84 -11.10 O 22.70 -15.29 O 16.59 -10.40 C 15.36 -6.88 C 16.59 -13.19 C 12.97 -11.10 C 21.46 -13.19 C 20.24 -12.50 C 21.46 -14.58 C 15.41 -12.50 C 14.18 -10.40 C 19.05 -13.19 C 15.41 -11.10 C 17.84 -12.50 1 15 1 2 17 1 3 17 1 4 18 2 5 19 1 6 20 1 7 21 1 8 13 1 8 17 2 9 11 2 9 19 1 10 12 1 10 22 2 11 23 1 12 25 2 13 24 1 14 16 1 14 27 1 15 22 1 16 26 1 18 23 1 18 27 1 19 24 2 20 21 2 20 22 1 21 25 1 23 26 2 24 26 1 25 27 1', '27 29 C:56 22.70 -16.69 C:26 16.55 -6.17 C:18 14.12 -6.19 O 16.59 -14.58 O 11.75 -10.40 O 22.70 -12.50 O 20.24 -11.10 C:121 15.36 -8.28 C:111 12.97 -12.50 C:104 20.24 -15.29 C:128 14.18 -13.19 C:119 19.05 -14.58 C:22 14.18 -9.01 C:70 17.84 -11.10 O 22.70 -15.29 O 16.59 -10.40 C:135 15.36 -6.88 C:193 16.59 -13.19 C:162 12.97 -11.10 C:134 21.46 -13.19 C:143 20.24 -12.50 C:147 21.46 -14.58 C:114 15.41 -12.50 C:114 14.18 -10.40 C:116 19.05 -13.19 C:161 15.41 -11.10 C:46 17.84 -12.50 1 15 1 2 17 1 3 17 1 4 18 2 5 19 1 6 20 1 7 21 1 8 13 1 8 17 2 9 11 2 9 19 1 10 12 1 10 22 2 11 23 1 12 25 2 13 24 1 14 16 1 14 27 1 15 22 1 16 26 1 18 23 1 18 27 1 19 24 2 20 21 2 20 22 1 21 25 1 23 26 2 24 26 1 25 27 1', 'C21H22O6', 370.221, 'C', 'np05_1500_8', 4390, '', '', '1', 47, NULL, NULL),
(17476, '', '8,8-Dimethyl-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4:9,10-tetrahydro-2H,8H-benzo[1,2-b:3,4-b'']dipyran-10-ol', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([CH:3]3[CH2:2]O[c:9]2[c:10]([cH:5][cH:6][c:7]1O[C@:203]([CH3:204])([CH3:205])[CH2:202][CH:201](O)[c:8]12)[CH2:4]3)[c:102](O[CH3:102001])[c:103]4O', 'COc4ccc(C3COc2c(ccc1O[C@](C)(C)CC(O)c12)C3)c(OC)c4O', '[CH3:56]O[c:147]4[cH:107][cH:117][c:128]([CH:32]3[CH2:71]O[c:153]2[c:114]([cH:128][cH:109][c:152]1O[C@:75]([CH3:22])([CH3:25])[CH2:27][CH:70](O)[c:107]12)[CH2:32]3)[c:146](O[CH3:56])[c:139]4O', '28 31 C:104001 23.42 -15.94 C:102001 22.19 -9.67 C:204 12.10 -6.92 C:205 11.11 -8.64 O 23.42 -11.76 O 16.12 -7.57 C:5 14.89 -12.45 C:6 13.68 -11.76 C:105 20.97 -14.55 C:106 19.77 -13.84 C:2 18.56 -10.37 C:4 17.30 -12.45 C:202 13.68 -7.57 O 23.42 -14.55 O 20.97 -10.37 O 17.30 -9.67 O 12.46 -9.67 C:10 16.12 -11.76 C:103 22.19 -12.45 C:104 22.19 -13.84 C:7 13.68 -10.37 C:101 19.77 -12.45 C:102 20.97 -11.76 C:9 16.12 -10.37 C:8 14.89 -9.67 C:201 14.89 -8.27 C:3 18.56 -11.76 C:203 12.46 -8.27 1 14 1 2 15 1 28 3 -1 28 4 -2 5 19 1 6 26 1 7 8 2 7 18 1 8 21 1 9 10 1 9 20 2 10 22 2 11 16 1 11 27 1 12 18 1 12 27 1 13 26 1 13 28 1 14 20 1 15 23 1 16 24 1 17 21 1 17 28 1 18 24 2 19 20 1 19 23 2 21 25 2 22 23 1 22 27 1 24 25 1 25 26 1', '28 31 C 23.42 -15.94 C 22.19 -9.67 C 12.10 -6.92 C 11.11 -8.64 O 23.42 -11.76 O 16.12 -7.57 C 14.89 -12.45 C 13.68 -11.76 C 20.97 -14.55 C 19.77 -13.84 C 18.56 -10.37 C 17.30 -12.45 C 13.68 -7.57 O 23.42 -14.55 O 20.97 -10.37 O 17.30 -9.67 O 12.46 -9.67 C 16.12 -11.76 C 22.19 -12.45 C 22.19 -13.84 C 13.68 -10.37 C 19.77 -12.45 C 20.97 -11.76 C 16.12 -10.37 C 14.89 -9.67 C 14.89 -8.27 C 18.56 -11.76 C 12.46 -8.27 1 14 1 2 15 1 28 3 -1 28 4 -2 5 19 1 6 26 1 7 8 2 7 18 1 8 21 1 9 10 1 9 20 2 10 22 2 11 16 1 11 27 1 12 18 1 12 27 1 13 26 1 13 28 1 14 20 1 15 23 1 16 24 1 17 21 1 17 28 1 18 24 2 19 20 1 19 23 2 21 25 2 22 23 1 22 27 1 24 25 1 25 26 1', '28 31 C:56 23.42 -15.94 C:56 22.19 -9.67 C:22 12.10 -6.92 C:25 11.11 -8.64 O 23.42 -11.76 O 16.12 -7.57 C:128 14.89 -12.45 C:109 13.68 -11.76 C:107 20.97 -14.55 C:117 19.77 -13.84 C:71 18.56 -10.37 C:32 17.30 -12.45 C:27 13.68 -7.57 O 23.42 -14.55 O 20.97 -10.37 O 17.30 -9.67 O 12.46 -9.67 C:114 16.12 -11.76 C:139 22.19 -12.45 C:147 22.19 -13.84 C:152 13.68 -10.37 C:128 19.77 -12.45 C:146 20.97 -11.76 C:153 16.12 -10.37 C:107 14.89 -9.67 C:70 14.89 -8.27 C:32 18.56 -11.76 C:75 12.46 -8.27 1 14 1 2 15 1 28 3 -1 28 4 -2 5 19 1 6 26 1 7 8 2 7 18 1 8 21 1 9 10 1 9 20 2 10 22 2 11 16 1 11 27 1 12 18 1 12 27 1 13 26 1 13 28 1 14 20 1 15 23 1 16 24 1 17 21 1 17 28 1 18 24 2 19 20 1 19 23 2 21 25 2 22 23 1 22 27 1 24 25 1 25 26 1', 'C22H26O6', 386.232, 'C', 'np05_1500_10', 4390, '', '', '1', 47, NULL, NULL),
(17477, '', '7,3''-Dihydroxy-4''-methoxy-8-(3-methyl-2-butenyl)isoflavone', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[c:8]([CH2:201][CH:202]=[C:203]([CH3:205])[CH3:204])[c:7](O)[cH:6][cH:5][c:10]1[c:4]2=O)[cH:102][c:103]3O', 'COc3ccc(c2coc1c(CC=C(C)C)c(O)ccc1c2=O)cc3O', '[CH3:56]O[c:145]3[cH:111][cH:121][c:125]([c:124]2[cH:152]o[c:155]1[c:115]([CH2:22][CH:121]=[C:135]([CH3:26])[CH3:18])[c:159](O)[cH:115][cH:125][c:119]1[c:176]2=O)[cH:115][c:147]3O', '26 28 C:104001 22.71 -16.69 C:205 16.55 -6.17 C:204 14.12 -6.19 O 16.59 -14.58 O 11.75 -10.40 O 22.71 -12.50 C:202 15.36 -8.28 C:106 19.05 -14.58 C:105 20.25 -15.29 C:6 12.97 -12.50 C:5 14.18 -13.19 C:2 17.84 -11.10 C:102 20.25 -12.50 C:201 14.18 -9.01 O 22.71 -15.29 O 16.59 -10.40 C:203 15.36 -6.88 C:7 12.97 -11.10 C:103 21.47 -13.19 C:101 19.05 -13.19 C:104 21.47 -14.58 C:3 17.84 -12.50 C:8 14.18 -10.40 C:4 16.59 -13.19 C:10 15.41 -12.50 C:9 15.41 -11.10 1 15 1 2 17 1 3 17 1 4 24 2 5 18 1 6 19 1 7 14 1 7 17 2 8 9 1 8 20 2 9 21 2 10 11 2 10 18 1 11 25 1 12 16 1 12 22 2 13 19 2 13 20 1 14 23 1 15 21 1 16 26 1 18 23 2 19 21 1 20 22 1 22 24 1 23 26 1 24 25 1 25 26 2', '26 28 C 22.71 -16.69 C 16.55 -6.17 C 14.12 -6.19 O 16.59 -14.58 O 11.75 -10.40 O 22.71 -12.50 C 15.36 -8.28 C 19.05 -14.58 C 20.25 -15.29 C 12.97 -12.50 C 14.18 -13.19 C 17.84 -11.10 C 20.25 -12.50 C 14.18 -9.01 O 22.71 -15.29 O 16.59 -10.40 C 15.36 -6.88 C 12.97 -11.10 C 21.47 -13.19 C 19.05 -13.19 C 21.47 -14.58 C 17.84 -12.50 C 14.18 -10.40 C 16.59 -13.19 C 15.41 -12.50 C 15.41 -11.10 1 15 1 2 17 1 3 17 1 4 24 2 5 18 1 6 19 1 7 14 1 7 17 2 8 9 1 8 20 2 9 21 2 10 11 2 10 18 1 11 25 1 12 16 1 12 22 2 13 19 2 13 20 1 14 23 1 15 21 1 16 26 1 18 23 2 19 21 1 20 22 1 22 24 1 23 26 1 24 25 1 25 26 2', '26 28 C:56 22.71 -16.69 C:26 16.55 -6.17 C:18 14.12 -6.19 O 16.59 -14.58 O 11.75 -10.40 O 22.71 -12.50 C:121 15.36 -8.28 C:121 19.05 -14.58 C:111 20.25 -15.29 C:115 12.97 -12.50 C:125 14.18 -13.19 C:152 17.84 -11.10 C:115 20.25 -12.50 C:22 14.18 -9.01 O 22.71 -15.29 O 16.59 -10.40 C:135 15.36 -6.88 C:159 12.97 -11.10 C:147 21.47 -13.19 C:125 19.05 -13.19 C:145 21.47 -14.58 C:124 17.84 -12.50 C:115 14.18 -10.40 C:176 16.59 -13.19 C:119 15.41 -12.50 C:155 15.41 -11.10 1 15 1 2 17 1 3 17 1 4 24 2 5 18 1 6 19 1 7 14 1 7 17 2 8 9 1 8 20 2 9 21 2 10 11 2 10 18 1 11 25 1 12 16 1 12 22 2 13 19 2 13 20 1 14 23 1 15 21 1 16 26 1 18 23 2 19 21 1 20 22 1 22 24 1 23 26 1 24 25 1 25 26 2', 'C21H20O5', 352.222, 'C', 'np05_1500_12', 4390, '', '', '1', 47, NULL, NULL),
(17478, '', '3-[3,4-Dihydro-8-(2-propenyl)-2H-furo[2,3-h]-1-benzopyran-3-yl]-2,6-dimethoxyphenol', 'Flavonoids', 'Isoflavonoids', 'Isoflavanes', '[CH2:204]=[C:203]([CH3:205])[c:202]4[cH:201][c:8]3[c:9]2O[CH2:2][CH:3]([c:101]1[cH:106][cH:105][c:104](O[CH3:104001])[c:103](O)[c:102]1O[CH3:102001])[CH2:4][c:10]2[cH:5][cH:6][c:7]3o4', 'C=C(C)c4cc3c2OCC(c1ccc(OC)c(O)c1OC)Cc2ccc3o4', '[CH2:112]=[C:133]([CH3:19])[c:156]4[cH:100][c:119]3[c:148]2O[CH2:71][CH:32]([c:127]1[cH:117][cH:107][c:147](O[CH3:56])[c:139](O)[c:145]1O[CH3:61])[CH2:32][c:115]2[cH:126][cH:104][c:155]3o4', '27 30 C:204 13.20 -6.30 C:104001 23.42 -16.51 C:102001 22.19 -10.24 C:205 11.09 -7.52 O 23.42 -12.33 C:105 20.97 -15.12 C:5 14.89 -13.02 C:106 19.77 -14.41 C:6 13.68 -12.33 C:201 14.60 -8.87 C:2 18.56 -10.94 C:4 17.30 -13.02 O 23.42 -15.12 O 20.97 -10.94 O 17.30 -10.24 O 12.64 -10.00 C:203 12.49 -7.52 C:10 16.12 -12.33 C:104 22.19 -14.41 C:202 13.20 -8.72 C:103 22.19 -13.02 C:101 19.77 -13.02 C:102 20.97 -12.33 C:9 16.12 -10.94 C:7 13.68 -10.94 C:8 14.89 -10.24 C:3 18.56 -12.33 1 17 2 2 13 1 3 14 1 4 17 1 5 21 1 6 8 1 6 19 2 7 9 2 7 18 1 8 22 2 9 25 1 10 20 2 10 26 1 11 15 1 11 27 1 12 18 1 12 27 1 13 19 1 14 23 1 15 24 1 16 20 1 16 25 1 17 20 1 18 24 2 19 21 1 21 23 2 22 23 1 22 27 1 24 26 1 25 26 2', '27 30 C 13.20 -6.30 C 23.42 -16.51 C 22.19 -10.24 C 11.09 -7.52 O 23.42 -12.33 C 20.97 -15.12 C 14.89 -13.02 C 19.77 -14.41 C 13.68 -12.33 C 14.60 -8.87 C 18.56 -10.94 C 17.30 -13.02 O 23.42 -15.12 O 20.97 -10.94 O 17.30 -10.24 O 12.64 -10.00 C 12.49 -7.52 C 16.12 -12.33 C 22.19 -14.41 C 13.20 -8.72 C 22.19 -13.02 C 19.77 -13.02 C 20.97 -12.33 C 16.12 -10.94 C 13.68 -10.94 C 14.89 -10.24 C 18.56 -12.33 1 17 2 2 13 1 3 14 1 4 17 1 5 21 1 6 8 1 6 19 2 7 9 2 7 18 1 8 22 2 9 25 1 10 20 2 10 26 1 11 15 1 11 27 1 12 18 1 12 27 1 13 19 1 14 23 1 15 24 1 16 20 1 16 25 1 17 20 1 18 24 2 19 21 1 21 23 2 22 23 1 22 27 1 24 26 1 25 26 2', '27 30 C:112 13.20 -6.30 C:56 23.42 -16.51 C:61 22.19 -10.24 C:19 11.09 -7.52 O 23.42 -12.33 C:107 20.97 -15.12 C:126 14.89 -13.02 C:117 19.77 -14.41 C:104 13.68 -12.33 C:100 14.60 -8.87 C:71 18.56 -10.94 C:32 17.30 -13.02 O 23.42 -15.12 O 20.97 -10.94 O 17.30 -10.24 O 12.64 -10.00 C:133 12.49 -7.52 C:115 16.12 -12.33 C:147 22.19 -14.41 C:156 13.20 -8.72 C:139 22.19 -13.02 C:127 19.77 -13.02 C:145 20.97 -12.33 C:148 16.12 -10.94 C:155 13.68 -10.94 C:119 14.89 -10.24 C:32 18.56 -12.33 1 17 2 2 13 1 3 14 1 4 17 1 5 21 1 6 8 1 6 19 2 7 9 2 7 18 1 8 22 2 9 25 1 10 20 2 10 26 1 11 15 1 11 27 1 12 18 1 12 27 1 13 19 1 14 23 1 15 24 1 16 20 1 16 25 1 17 20 1 18 24 2 19 21 1 21 23 2 22 23 1 22 27 1 24 26 1 25 26 2', 'C22H22O5', 366.232, 'C', 'np05_1500_13', 4390, '', '', '1', 47, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(17490, 'isoiridogermanal', '', 'Terpenoids', 'Triterpenoids', 'Iridals', '[CH3:30][C:22]([CH3:29])=[CH:21][CH2:20][CH2:19][C:18]([CH3:28])=[CH:17][CH2:16][C@@H:15](O)[C:14]([CH3:27])=[CH:13][CH2:12][CH2:11][C@@:9]1([CH3:26])[C@H:10]([CH2:1][CH2:2][CH2:3]O)[C:5](=[C:4]([CH3:24])[CH:23]=O)[CH2:6][CH2:7][C@:8]1([CH3:25])O', 'CC(C)=CCCC(C)=CC[C@@H](O)C(C)=CCC[C@@]1(C)[C@H](CCCO)C(=C(C)C=O)CC[C@]1(C)O', '[CH3:26][C:132]([CH3:18])=[CH:124][CH2:27][CH2:40][C:139]([CH3:16])=[CH:120][CH2:34][C@@H:77](O)[C:137]([CH3:12])=[CH:125][CH2:22][CH2:37][C@@:45]1([CH3:18])[C@H:43]([CH2:27][CH2:33][CH2:63]O)[C:163](=[C:133]([CH3:11])[CH:190]=O)[CH2:24][CH2:37][C@:75]1([CH3:26])O', '34 34 C:30 27.52 -9.67 C:29 26.30 -7.55 C:28 21.47 -7.55 C:24 10.60 -15.27 C:27 16.66 -7.55 C:25 15.04 -10.76 C:26 11.79 -10.37 O 8.17 -13.85 O 6.97 -11.75 O 17.89 -11.07 O 15.63 -12.36 C:23 9.39 -13.15 C:21 25.09 -9.67 C:17 20.28 -9.67 C:13 15.45 -9.67 C:3 8.17 -11.07 C:20 23.89 -8.96 C:12 14.23 -8.96 C:16 19.07 -8.96 C:2 9.39 -11.75 C:19 22.67 -9.67 C:6 13.01 -13.85 C:1 10.60 -11.07 C:11 13.01 -9.67 C:7 14.23 -13.15 C:22 26.30 -8.96 C:18 21.47 -8.96 C:4 10.60 -13.87 C:14 16.66 -8.96 C:5 11.79 -13.15 C:15 17.85 -9.67 C:10 11.79 -11.75 C:8 14.23 -11.75 C:9 13.01 -11.07 1 26 1 2 26 1 3 27 1 4 28 1 5 29 1 33 6 -2 34 7 -1 8 12 2 9 16 1 31 10 -1 33 11 -1 12 28 1 13 17 1 13 26 2 14 19 1 14 27 2 15 18 1 15 29 2 16 20 1 17 21 1 18 24 1 19 31 1 20 23 1 21 27 1 22 25 1 22 30 1 32 23 -1 34 24 -2 25 33 1 28 30 2 29 31 1 30 32 1 32 34 1 33 34 1', '34 34 C 27.52 -9.67 C 26.30 -7.55 C 21.47 -7.55 C 10.60 -15.27 C 16.66 -7.55 C 15.04 -10.76 C 11.79 -10.37 O 8.17 -13.85 O 6.97 -11.75 O 17.89 -11.07 O 15.63 -12.36 C 9.39 -13.15 C 25.09 -9.67 C 20.28 -9.67 C 15.45 -9.67 C 8.17 -11.07 C 23.89 -8.96 C 14.23 -8.96 C 19.07 -8.96 C 9.39 -11.75 C 22.67 -9.67 C 13.01 -13.85 C 10.60 -11.07 C 13.01 -9.67 C 14.23 -13.15 C 26.30 -8.96 C 21.47 -8.96 C 10.60 -13.87 C 16.66 -8.96 C 11.79 -13.15 C 17.85 -9.67 C 11.79 -11.75 C 14.23 -11.75 C 13.01 -11.07 1 26 1 2 26 1 3 27 1 4 28 1 5 29 1 33 6 -2 34 7 -1 8 12 2 9 16 1 31 10 -1 33 11 -1 12 28 1 13 17 1 13 26 2 14 19 1 14 27 2 15 18 1 15 29 2 16 20 1 17 21 1 18 24 1 19 31 1 20 23 1 21 27 1 22 25 1 22 30 1 32 23 -1 34 24 -2 25 33 1 28 30 2 29 31 1 30 32 1 32 34 1 33 34 1', '34 34 C:26 27.52 -9.67 C:18 26.30 -7.55 C:16 21.47 -7.55 C:11 10.60 -15.27 C:12 16.66 -7.55 C:26 15.04 -10.76 C:18 11.79 -10.37 O 8.17 -13.85 O 6.97 -11.75 O 17.89 -11.07 O 15.63 -12.36 C:190 9.39 -13.15 C:124 25.09 -9.67 C:120 20.28 -9.67 C:125 15.45 -9.67 C:63 8.17 -11.07 C:27 23.89 -8.96 C:22 14.23 -8.96 C:34 19.07 -8.96 C:33 9.39 -11.75 C:40 22.67 -9.67 C:24 13.01 -13.85 C:27 10.60 -11.07 C:37 13.01 -9.67 C:37 14.23 -13.15 C:132 26.30 -8.96 C:139 21.47 -8.96 C:133 10.60 -13.87 C:137 16.66 -8.96 C:163 11.79 -13.15 C:77 17.85 -9.67 C:43 11.79 -11.75 C:75 14.23 -11.75 C:45 13.01 -11.07 1 26 1 2 26 1 3 27 1 4 28 1 5 29 1 33 6 -2 34 7 -1 8 12 2 9 16 1 31 10 -1 33 11 -1 12 28 1 13 17 1 13 26 2 14 19 1 14 27 2 15 18 1 15 29 2 16 20 1 17 21 1 18 24 1 19 31 1 20 23 1 21 27 1 22 25 1 22 30 1 32 23 -1 34 24 -2 25 33 1 28 30 2 29 31 1 30 32 1 32 34 1 33 34 1', 'C30H50O4', 474.319, 'C+C', 'ph07_1242_4', 4393, '', '', '1', 47, NULL, NULL),
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(17502, 'Rhabdastrellin  A', '', 'Terpenoids', 'Triterpenoids', 'Isomalabaricanes', '[H][C@@:5]34[CH2:6][CH2:7][C@:8]2([CH3:30])[C:13](=[C:14]([CH3:18])[CH:15]=[CH:16][CH:17]=[C:20]([CH3:21])[c:22]1[cH:23][cH:24][c:25]([CH3:27])[c:26](=O)o1)[C:12](=O)[CH2:11][C@@:9]2([H])[C@@:10]3([CH3:19])[CH2:1][CH2:2][C@H:3](O)[C@:4]4([CH3:28])[CH2:29]O', '[H][C@@]34CC[C@]2(C)C(=C(C)C=CC=C(C)c1ccc(C)c(=O)o1)C(=O)C[C@@]2([H])[C@@]3(C)CC[C@H](O)[C@]4(C)CO', '[H][C@@:47]34[CH2:19][CH2:40][C@:45]2([CH3:26])[C:149](=[C:139]([CH3:14])[CH:137]=[CH:128][CH:130]=[C:130]([CH3:12])[c:159]1[cH:103][cH:139][c:125]([CH3:17])[c:162](=O)o1)[C:206](=O)[CH2:36][C@@:50]2([H])[C@@:35]3([CH3:22])[CH2:33][CH2:26][C@H:80](O)[C@:44]4([CH3:24])[CH2:64]O', '37 40 H 13.70 -11.82 H 14.94 -9.55 C:18 19.53 -7.47 C:21 23.18 -10.69 C:27 24.03 -17.04 C:30 16.21 -7.92 C:28 13.28 -12.64 C:19 13.70 -7.80 O 17.33 -5.81 O 21.30 -16.50 O 11.94 -13.98 O 10.02 -11.35 C:16 20.44 -10.13 C:15 19.06 -9.85 C:17 20.88 -11.46 C:24 24.52 -14.67 C:23 24.07 -13.34 C:29 11.52 -12.64 C:2 11.22 -9.23 C:7 16.21 -10.66 C:6 14.94 -11.38 C:1 12.46 -8.51 C:11 15.24 -7.16 O 21.77 -14.11 C:14 18.61 -8.51 C:20 22.25 -11.74 C:12 16.64 -6.99 C:13 17.23 -8.26 C:25 23.59 -15.72 C:22 22.70 -13.06 C:26 22.22 -15.44 C:3 11.22 -10.66 C:8 16.21 -9.23 C:5 13.70 -10.66 C:9 14.94 -8.51 C:4 12.46 -11.38 C:10 13.70 -9.23 34 1 -2 35 2 -1 3 25 1 4 26 1 5 29 1 33 6 -2 36 7 -2 37 8 -1 9 27 2 10 31 2 11 18 1 32 12 -1 13 14 2 13 15 1 14 25 1 15 26 2 16 17 1 16 29 2 17 30 2 36 18 -1 19 22 1 19 32 1 20 21 1 20 33 1 21 34 1 22 37 1 23 27 1 23 35 1 24 30 1 24 31 1 25 28 2 26 30 1 27 28 1 28 33 1 29 31 1 32 36 1 33 35 1 34 36 1 34 37 1 35 37 1', '37 40 H 13.70 -11.82 H 14.94 -9.55 C 19.53 -7.47 C 23.18 -10.69 C 24.03 -17.04 C 16.21 -7.92 C 13.28 -12.64 C 13.70 -7.80 O 17.33 -5.81 O 21.30 -16.50 O 11.94 -13.98 O 10.02 -11.35 C 20.44 -10.13 C 19.06 -9.85 C 20.88 -11.46 C 24.52 -14.67 C 24.07 -13.34 C 11.52 -12.64 C 11.22 -9.23 C 16.21 -10.66 C 14.94 -11.38 C 12.46 -8.51 C 15.24 -7.16 O 21.77 -14.11 C 18.61 -8.51 C 22.25 -11.74 C 16.64 -6.99 C 17.23 -8.26 C 23.59 -15.72 C 22.70 -13.06 C 22.22 -15.44 C 11.22 -10.66 C 16.21 -9.23 C 13.70 -10.66 C 14.94 -8.51 C 12.46 -11.38 C 13.70 -9.23 34 1 -2 35 2 -1 3 25 1 4 26 1 5 29 1 33 6 -2 36 7 -2 37 8 -1 9 27 2 10 31 2 11 18 1 32 12 -1 13 14 2 13 15 1 14 25 1 15 26 2 16 17 1 16 29 2 17 30 2 36 18 -1 19 22 1 19 32 1 20 21 1 20 33 1 21 34 1 22 37 1 23 27 1 23 35 1 24 30 1 24 31 1 25 28 2 26 30 1 27 28 1 28 33 1 29 31 1 32 36 1 33 35 1 34 36 1 34 37 1 35 37 1', '37 40 H 13.70 -11.82 H 14.94 -9.55 C:14 19.53 -7.47 C:12 23.18 -10.69 C:17 24.03 -17.04 C:26 16.21 -7.92 C:24 13.28 -12.64 C:22 13.70 -7.80 O 17.33 -5.81 O 21.30 -16.50 O 11.94 -13.98 O 10.02 -11.35 C:128 20.44 -10.13 C:137 19.06 -9.85 C:130 20.88 -11.46 C:139 24.52 -14.67 C:103 24.07 -13.34 C:64 11.52 -12.64 C:26 11.22 -9.23 C:40 16.21 -10.66 C:19 14.94 -11.38 C:33 12.46 -8.51 C:36 15.24 -7.16 O 21.77 -14.11 C:139 18.61 -8.51 C:130 22.25 -11.74 C:206 16.64 -6.99 C:149 17.23 -8.26 C:125 23.59 -15.72 C:159 22.70 -13.06 C:162 22.22 -15.44 C:80 11.22 -10.66 C:45 16.21 -9.23 C:47 13.70 -10.66 C:50 14.94 -8.51 C:44 12.46 -11.38 C:35 13.70 -9.23 34 1 -2 35 2 -1 3 25 1 4 26 1 5 29 1 33 6 -2 36 7 -2 37 8 -1 9 27 2 10 31 2 11 18 1 32 12 -1 13 14 2 13 15 1 14 25 1 15 26 2 16 17 1 16 29 2 17 30 2 36 18 -1 19 22 1 19 32 1 20 21 1 20 33 1 21 34 1 22 37 1 23 27 1 23 35 1 24 30 1 24 31 1 25 28 2 26 30 1 27 28 1 28 33 1 29 31 1 32 36 1 33 35 1 34 36 1 34 37 1 35 37 1', 'C30H40O5', 480.334, 'B', 'np08_1738_1', 4398, '', '', '1', 47, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(17503, 'Rhabdastrellin B', '', 'Terpenoids', 'Triterpenoids', 'Isomalabaricanes', '[H][C@@:9]12[CH2:11][C:12](=O)[C:13](=[C:14]([CH3:18])[CH:15]=[CH:16][CH:17]=[C:20]([CH3:21])[CH:22]=[CH:23][CH:24](O)[C:25]([CH3:26])([CH3:27])O)[C@@:8]1([CH3:30])[CH2:7][CH2:6][C@@:5]3([H])[C@@:4]([CH3:28])([CH2:29]O)[C@@H:3](O)[CH2:2][CH2:1][C@:10]23[CH3:19]', '[H][C@@]12CC(=O)C(=C(C)C=CC=C(C)C=CC(O)C(C)(C)O)[C@@]1(C)CC[C@@]3([H])[C@@](C)(CO)[C@@H](O)CC[C@]23C', '[H][C@@:51]12[CH2:36][C:207](=O)[C:147](=[C:143]([CH3:16])[CH:134]=[CH:131][CH:132]=[C:139]([CH3:13])[CH:136]=[CH:131][CH:80](O)[C:73]([CH3:25])([CH3:26])O)[C@@:45]1([CH3:25])[CH2:39][CH2:20][C@@:48]3([H])[C@@:44]([CH3:24])([CH2:64]O)[C@@H:80](O)[CH2:30][CH2:34][C@:37]23[CH3:23]', '37 39 H 12.59 -12.09 H 11.35 -14.36 C:21 21.31 -10.81 C:18 16.71 -12.40 C:26 26.36 -6.83 C:27 25.90 -9.21 C:30 13.86 -10.46 C:28 10.93 -15.18 C:19 11.35 -10.34 O 14.96 -8.31 O 9.59 -16.50 O 23.60 -6.32 O 7.66 -13.89 O 26.80 -8.16 C:16 18.55 -10.27 C:17 19.47 -9.21 C:15 17.18 -10.00 C:22 21.77 -8.42 C:23 23.14 -8.68 C:29 9.17 -15.18 C:2 8.87 -11.77 C:6 12.59 -13.93 C:7 13.86 -13.20 C:1 10.11 -11.06 C:11 12.89 -9.69 C:20 20.84 -9.48 C:14 16.25 -11.06 C:12 14.29 -9.53 C:13 14.87 -10.81 C:24 24.06 -7.63 C:3 8.87 -13.20 C:25 25.44 -7.89 C:9 12.59 -11.06 C:5 11.35 -13.20 C:8 13.86 -11.77 C:4 10.11 -13.93 C:10 11.35 -11.77 33 1 -1 34 2 -2 3 26 1 4 27 1 5 32 1 6 32 1 35 7 -2 36 8 -2 37 9 -1 10 28 2 11 20 1 12 30 1 31 13 -1 14 32 1 15 16 1 15 17 2 16 26 2 17 27 1 18 19 2 18 26 1 19 30 1 36 20 -1 21 24 1 21 31 1 22 23 1 22 34 1 23 35 1 24 37 1 25 28 1 25 33 1 27 29 2 28 29 1 29 35 1 30 32 1 31 36 1 33 35 1 33 37 1 34 36 1 34 37 1', '37 39 H 12.59 -12.09 H 11.35 -14.36 C 21.31 -10.81 C 16.71 -12.40 C 26.36 -6.83 C 25.90 -9.21 C 13.86 -10.46 C 10.93 -15.18 C 11.35 -10.34 O 14.96 -8.31 O 9.59 -16.50 O 23.60 -6.32 O 7.66 -13.89 O 26.80 -8.16 C 18.55 -10.27 C 19.47 -9.21 C 17.18 -10.00 C 21.77 -8.42 C 23.14 -8.68 C 9.17 -15.18 C 8.87 -11.77 C 12.59 -13.93 C 13.86 -13.20 C 10.11 -11.06 C 12.89 -9.69 C 20.84 -9.48 C 16.25 -11.06 C 14.29 -9.53 C 14.87 -10.81 C 24.06 -7.63 C 8.87 -13.20 C 25.44 -7.89 C 12.59 -11.06 C 11.35 -13.20 C 13.86 -11.77 C 10.11 -13.93 C 11.35 -11.77 33 1 -1 34 2 -2 3 26 1 4 27 1 5 32 1 6 32 1 35 7 -2 36 8 -2 37 9 -1 10 28 2 11 20 1 12 30 1 31 13 -1 14 32 1 15 16 1 15 17 2 16 26 2 17 27 1 18 19 2 18 26 1 19 30 1 36 20 -1 21 24 1 21 31 1 22 23 1 22 34 1 23 35 1 24 37 1 25 28 1 25 33 1 27 29 2 28 29 1 29 35 1 30 32 1 31 36 1 33 35 1 33 37 1 34 36 1 34 37 1', '37 39 H 12.59 -12.09 H 11.35 -14.36 C:13 21.31 -10.81 C:16 16.71 -12.40 C:25 26.36 -6.83 C:26 25.90 -9.21 C:25 13.86 -10.46 C:24 10.93 -15.18 C:23 11.35 -10.34 O 14.96 -8.31 O 9.59 -16.50 O 23.60 -6.32 O 7.66 -13.89 O 26.80 -8.16 C:131 18.55 -10.27 C:132 19.47 -9.21 C:134 17.18 -10.00 C:136 21.77 -8.42 C:131 23.14 -8.68 C:64 9.17 -15.18 C:30 8.87 -11.77 C:20 12.59 -13.93 C:39 13.86 -13.20 C:34 10.11 -11.06 C:36 12.89 -9.69 C:139 20.84 -9.48 C:143 16.25 -11.06 C:207 14.29 -9.53 C:147 14.87 -10.81 C:80 24.06 -7.63 C:80 8.87 -13.20 C:73 25.44 -7.89 C:51 12.59 -11.06 C:48 11.35 -13.20 C:45 13.86 -11.77 C:44 10.11 -13.93 C:37 11.35 -11.77 33 1 -1 34 2 -2 3 26 1 4 27 1 5 32 1 6 32 1 35 7 -2 36 8 -2 37 9 -1 10 28 2 11 20 1 12 30 1 31 13 -1 14 32 1 15 16 1 15 17 2 16 26 2 17 27 1 18 19 2 18 26 1 19 30 1 36 20 -1 21 24 1 21 31 1 22 23 1 22 34 1 23 35 1 24 37 1 25 28 1 25 33 1 27 29 2 28 29 1 29 35 1 30 32 1 31 36 1 33 35 1 33 37 1 34 36 1 34 37 1', 'C30H46O5', 486.334, 'M', 'np08_1738_2', 4398, '', '', '1', 47, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(17524, 'Haperforine A', '', 'Terpenoids', 'Triterpenoids', 'Limonoids', '[H][C@@:17]3([c:20]1[cH:22][cH:23]o[cH:21]1)O[C:16](=O)[C@H:15]2O[C@@:14]26[C@@:13]3([CH3:18])[C@H:12](O[C:12001]([CH3:12002])=O)[C@H:11](O[C:11001]([CH3:11002])=O)[C@:9]5([H])[C@@:10]([CH3:19])([CH:5]=[CH:6][C:7](=O)O[CH3:7001])[C@@:2]4(O)[C:1](=O)[C@:4]([CH3:28])([CH3:29])O[C@@:3]4(O)[C@:8]56[CH3:30]', '[H][C@@]3(c1ccoc1)OC(=O)[C@H]2O[C@@]26[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]5([H])[C@@](C)(C=CC(=O)OC)[C@@]4(O)C(=O)[C@](C)(C)O[C@@]4(O)[C@]56C', '[H][C@@:76]3([c:120]1[cH:110][cH:142]o[cH:144]1)O[C:168](=O)[C@H:55]2O[C@@:67]26[C@@:43]3([CH3:16])[C@H:72](O[C:171]([CH3:21])=O)[C@H:64](O[C:170]([CH3:22])=O)[C@:49]5([H])[C@@:51]([CH3:19])([CH:152]=[CH:124][C:167](=O)O[CH3:53])[C@@:88]4(O)[C:204](=O)[C@:82]([CH3:28])([CH3:25])O[C@@:109]4(O)[C@:50]56[CH3:17]', '47 52 H 20.00 -10.41 H 15.35 -11.07 C:7001 12.28 -8.42 C:11002 13.75 -7.21 C:12002 16.04 -5.97 C:28 17.52 -16.97 C:29 16.12 -17.13 C:19 14.12 -11.61 C:18 18.78 -8.65 C:30 17.47 -10.84 O 12.52 -9.28 O 15.07 -8.19 O 14.37 -10.24 O 22.47 -12.24 O 14.20 -15.73 O 18.51 -13.49 O 14.37 -13.95 C:6 12.81 -12.06 C:5 13.86 -12.98 C:23 20.70 -5.74 C:22 21.15 -7.10 C:21 18.84 -7.10 O 12.02 -9.78 O 14.95 -9.34 O 17.52 -7.92 O 21.24 -10.05 O 18.79 -12.95 O 17.71 -14.91 O 19.27 -5.74 C:11001 13.75 -8.61 C:12001 16.20 -7.36 C:7 13.08 -10.70 C:16 21.24 -11.55 C:1 15.48 -15.16 C:20 20.00 -7.95 C:15 20.00 -12.24 C:11 16.12 -10.05 C:12 17.47 -9.32 C:4 16.68 -15.84 C:17 20.00 -9.38 C:10 15.18 -12.52 C:9 16.12 -11.55 C:13 18.78 -10.05 C:8 17.47 -12.30 C:3 17.14 -13.63 C:2 15.75 -13.79 C:14 18.78 -11.55 40 1 -1 42 2 -2 3 23 1 4 30 1 5 31 1 39 6 -2 39 7 -1 41 8 -1 43 9 -2 44 10 -1 11 30 2 12 31 2 13 32 2 14 33 2 15 34 2 45 16 -1 46 17 -1 18 19 2 18 32 1 41 19 -2 20 21 2 20 29 1 21 35 1 22 29 1 22 35 2 23 32 1 24 30 1 37 24 -1 25 31 1 38 25 -1 26 33 1 26 40 1 36 27 -1 47 27 -1 28 39 1 28 45 1 33 36 1 34 39 1 34 46 1 35 40 1 36 47 1 37 38 1 37 42 1 38 43 1 40 43 1 41 42 1 41 46 1 42 44 1 43 47 1 44 45 1 44 47 1 45 46 1', '47 52 H 20.00 -10.41 H 15.35 -11.07 C 12.28 -8.42 C 13.75 -7.21 C 16.04 -5.97 C 17.52 -16.97 C 16.12 -17.13 C 14.12 -11.61 C 18.78 -8.65 C 17.47 -10.84 O 12.52 -9.28 O 15.07 -8.19 O 14.37 -10.24 O 22.47 -12.24 O 14.20 -15.73 O 18.51 -13.49 O 14.37 -13.95 C 12.81 -12.06 C 13.86 -12.98 C 20.70 -5.74 C 21.15 -7.10 C 18.84 -7.10 O 12.02 -9.78 O 14.95 -9.34 O 17.52 -7.92 O 21.24 -10.05 O 18.79 -12.95 O 17.71 -14.91 O 19.27 -5.74 C 13.75 -8.61 C 16.20 -7.36 C 13.08 -10.70 C 21.24 -11.55 C 15.48 -15.16 C 20.00 -7.95 C 20.00 -12.24 C 16.12 -10.05 C 17.47 -9.32 C 16.68 -15.84 C 20.00 -9.38 C 15.18 -12.52 C 16.12 -11.55 C 18.78 -10.05 C 17.47 -12.30 C 17.14 -13.63 C 15.75 -13.79 C 18.78 -11.55 40 1 -1 42 2 -2 3 23 1 4 30 1 5 31 1 39 6 -2 39 7 -1 41 8 -1 43 9 -2 44 10 -1 11 30 2 12 31 2 13 32 2 14 33 2 15 34 2 45 16 -1 46 17 -1 18 19 2 18 32 1 41 19 -2 20 21 2 20 29 1 21 35 1 22 29 1 22 35 2 23 32 1 24 30 1 37 24 -1 25 31 1 38 25 -1 26 33 1 26 40 1 36 27 -1 47 27 -1 28 39 1 28 45 1 33 36 1 34 39 1 34 46 1 35 40 1 36 47 1 37 38 1 37 42 1 38 43 1 40 43 1 41 42 1 41 46 1 42 44 1 43 47 1 44 45 1 44 47 1 45 46 1', '47 52 H 20.00 -10.41 H 15.35 -11.07 C:53 12.28 -8.42 C:22 13.75 -7.21 C:21 16.04 -5.97 C:28 17.52 -16.97 C:25 16.12 -17.13 C:19 14.12 -11.61 C:16 18.78 -8.65 C:17 17.47 -10.84 O 12.52 -9.28 O 15.07 -8.19 O 14.37 -10.24 O 22.47 -12.24 O 14.20 -15.73 O 18.51 -13.49 O 14.37 -13.95 C:124 12.81 -12.06 C:152 13.86 -12.98 C:142 20.70 -5.74 C:110 21.15 -7.10 C:144 18.84 -7.10 O 12.02 -9.78 O 14.95 -9.34 O 17.52 -7.92 O 21.24 -10.05 O 18.79 -12.95 O 17.71 -14.91 O 19.27 -5.74 C:170 13.75 -8.61 C:171 16.20 -7.36 C:167 13.08 -10.70 C:168 21.24 -11.55 C:204 15.48 -15.16 C:120 20.00 -7.95 C:55 20.00 -12.24 C:64 16.12 -10.05 C:72 17.47 -9.32 C:82 16.68 -15.84 C:76 20.00 -9.38 C:51 15.18 -12.52 C:49 16.12 -11.55 C:43 18.78 -10.05 C:50 17.47 -12.30 C:109 17.14 -13.63 C:88 15.75 -13.79 C:67 18.78 -11.55 40 1 -1 42 2 -2 3 23 1 4 30 1 5 31 1 39 6 -2 39 7 -1 41 8 -1 43 9 -2 44 10 -1 11 30 2 12 31 2 13 32 2 14 33 2 15 34 2 45 16 -1 46 17 -1 18 19 2 18 32 1 41 19 -2 20 21 2 20 29 1 21 35 1 22 29 1 22 35 2 23 32 1 24 30 1 37 24 -1 25 31 1 38 25 -1 26 33 1 26 40 1 36 27 -1 47 27 -1 28 39 1 28 45 1 33 36 1 34 39 1 34 46 1 35 40 1 36 47 1 37 38 1 37 42 1 38 43 1 40 43 1 41 42 1 41 46 1 42 44 1 43 47 1 44 45 1 44 47 1 45 46 1', 'C31H36O14', 632.339, 'C', 'np00_1015_1', 4404, '', '', '1', 47, NULL, NULL),
(17525, 'Haperforine E', '', 'Terpenoids', 'Triterpenoids', 'Limonoids', '[H][C@@:9]35[CH2:11][CH2:12][C@@:13]2([CH3:18])[C@:17]([H])([c:20]1[cH:22][cH:23]o[cH:21]1)O[C:16](=O)[CH2:15][C@:14]2(O[C@@H:5]([CH2:6][C:7](=O)O[CH3:7001])[C@@:10]3([CH3:19])[CH:3]4[CH2:2][C:1](=O)O[C@@:4]4([CH3:29])[CH3:28])[C:8]5=[CH2:30]', '[H][C@@]35CC[C@@]2(C)[C@]([H])(c1ccoc1)OC(=O)C[C@]2(O[C@@H](CC(=O)OC)[C@@]3(C)C4CC(=O)O[C@@]4(C)C)C5=C', '[H][C@@:49]35[CH2:26][CH2:30][C@@:42]2([CH3:15])[C@:80]([H])([c:121]1[cH:110][cH:141]o[cH:143]1)O[C:170](=O)[CH2:33][C@:82]2(O[C@@H:78]([CH2:35][C:171](=O)O[CH3:52])[C@@:48]3([CH3:27])[CH:51]4[CH2:34][C:175](=O)O[C@@:88]4([CH3:33])[CH3:25])[C:147]5=[CH2:112]', '37 41 H 15.68 -10.69 H 20.38 -9.99 C:30 17.87 -12.80 C:7001 20.20 -17.47 C:29 15.55 -15.99 C:28 16.51 -14.92 C:18 19.19 -8.25 C:19 16.51 -13.95 O 20.20 -14.64 O 11.66 -13.52 O 22.86 -11.87 C:23 21.09 -5.34 C:22 21.53 -6.70 C:21 19.19 -6.70 C:11 16.51 -9.64 C:12 17.87 -8.92 C:6 17.76 -14.64 C:2 14.04 -12.67 C:15 20.38 -11.87 O 18.99 -16.78 O 13.78 -14.92 O 21.62 -9.64 O 19.19 -12.56 O 19.67 -5.34 C:7 18.99 -15.35 C:1 13.08 -13.69 C:16 21.62 -11.15 C:8 17.87 -11.87 C:20 20.38 -7.55 C:5 17.76 -13.25 C:3 15.30 -13.25 C:4 15.14 -14.64 C:9 16.51 -11.15 C:17 20.38 -8.98 C:13 19.19 -9.64 C:10 16.51 -12.56 C:14 19.19 -11.15 33 1 -2 34 2 -1 3 28 2 4 20 1 32 5 -1 32 6 -2 35 7 -2 36 8 -2 9 25 2 10 26 2 11 27 2 12 13 2 12 24 1 13 29 1 14 24 1 14 29 2 15 16 1 15 33 1 16 35 1 17 25 1 30 17 -1 18 26 1 18 31 1 19 27 1 19 37 1 20 25 1 21 26 1 21 32 1 22 27 1 22 34 1 23 30 1 37 23 -1 28 33 1 28 37 1 29 34 1 30 36 1 31 32 1 31 36 1 33 36 1 34 35 1 35 37 1', '37 41 H 15.68 -10.69 H 20.38 -9.99 C 17.87 -12.80 C 20.20 -17.47 C 15.55 -15.99 C 16.51 -14.92 C 19.19 -8.25 C 16.51 -13.95 O 20.20 -14.64 O 11.66 -13.52 O 22.86 -11.87 C 21.09 -5.34 C 21.53 -6.70 C 19.19 -6.70 C 16.51 -9.64 C 17.87 -8.92 C 17.76 -14.64 C 14.04 -12.67 C 20.38 -11.87 O 18.99 -16.78 O 13.78 -14.92 O 21.62 -9.64 O 19.19 -12.56 O 19.67 -5.34 C 18.99 -15.35 C 13.08 -13.69 C 21.62 -11.15 C 17.87 -11.87 C 20.38 -7.55 C 17.76 -13.25 C 15.30 -13.25 C 15.14 -14.64 C 16.51 -11.15 C 20.38 -8.98 C 19.19 -9.64 C 16.51 -12.56 C 19.19 -11.15 33 1 -2 34 2 -1 3 28 2 4 20 1 32 5 -1 32 6 -2 35 7 -2 36 8 -2 9 25 2 10 26 2 11 27 2 12 13 2 12 24 1 13 29 1 14 24 1 14 29 2 15 16 1 15 33 1 16 35 1 17 25 1 30 17 -1 18 26 1 18 31 1 19 27 1 19 37 1 20 25 1 21 26 1 21 32 1 22 27 1 22 34 1 23 30 1 37 23 -1 28 33 1 28 37 1 29 34 1 30 36 1 31 32 1 31 36 1 33 36 1 34 35 1 35 37 1', '37 41 H 15.68 -10.69 H 20.38 -9.99 C:112 17.87 -12.80 C:52 20.20 -17.47 C:33 15.55 -15.99 C:25 16.51 -14.92 C:15 19.19 -8.25 C:27 16.51 -13.95 O 20.20 -14.64 O 11.66 -13.52 O 22.86 -11.87 C:141 21.09 -5.34 C:110 21.53 -6.70 C:143 19.19 -6.70 C:26 16.51 -9.64 C:30 17.87 -8.92 C:35 17.76 -14.64 C:34 14.04 -12.67 C:33 20.38 -11.87 O 18.99 -16.78 O 13.78 -14.92 O 21.62 -9.64 O 19.19 -12.56 O 19.67 -5.34 C:171 18.99 -15.35 C:175 13.08 -13.69 C:170 21.62 -11.15 C:147 17.87 -11.87 C:121 20.38 -7.55 C:78 17.76 -13.25 C:51 15.30 -13.25 C:88 15.14 -14.64 C:49 16.51 -11.15 C:80 20.38 -8.98 C:42 19.19 -9.64 C:48 16.51 -12.56 C:82 19.19 -11.15 33 1 -2 34 2 -1 3 28 2 4 20 1 32 5 -1 32 6 -2 35 7 -2 36 8 -2 9 25 2 10 26 2 11 27 2 12 13 2 12 24 1 13 29 1 14 24 1 14 29 2 15 16 1 15 33 1 16 35 1 17 25 1 30 17 -1 18 26 1 18 31 1 19 27 1 19 37 1 20 25 1 21 26 1 21 32 1 22 27 1 22 34 1 23 30 1 37 23 -1 28 33 1 28 37 1 29 34 1 30 36 1 31 32 1 31 36 1 33 36 1 34 35 1 35 37 1', 'C27H34O8', 486.3, 'C', 'ph00_1015_2', 4404, '', '', '1', 47, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(17526, '12-Desacetylhaperforine A', '', 'Terpenoids', 'Triterpenoids', 'Limonoids', '[H][C@@:17]3([c:20]1[cH:22][cH:23]o[cH:21]1)O[C:16](=O)[C@H:15]2O[C@@:14]26[C@@:13]3([CH3:18])[C@H:12](O)[C@H:11](O[C:11001]([CH3:11002])=O)[C@:9]5([H])[C@@:10]([CH3:19])([CH:5]=[CH:6][C:7](=O)O[CH3:7001])[C@@:2]4(O)[C:1](=O)[C@:4]([CH3:28])([CH3:29])O[C@@:3]4(O)[C@:8]56[CH3:30]', '[H][C@@]3(c1ccoc1)OC(=O)[C@H]2O[C@@]26[C@@]3(C)[C@H](O)[C@H](OC(C)=O)[C@]5([H])[C@@](C)(C=CC(=O)OC)[C@@]4(O)C(=O)[C@](C)(C)O[C@@]4(O)[C@]56C', '[H][C@@:77]3([c:121]1[cH:111][cH:142]o[cH:144]1)O[C:168](=O)[C@H:55]2O[C@@:66]26[C@@:44]3([CH3:16])[C@H:70](O)[C@H:68](O[C:171]([CH3:22])=O)[C@:49]5([H])[C@@:51]([CH3:20])([CH:153]=[CH:124][C:167](=O)O[CH3:53])[C@@:88]4(O)[C:205](=O)[C@:82]([CH3:28])([CH3:25])O[C@@:109]4(O)[C@:50]56[CH3:17]', '44 49 H 20.01 -10.41 H 15.36 -11.07 C:7001 12.28 -8.43 C:11002 13.75 -7.23 C:28 17.53 -16.98 C:29 16.13 -17.14 C:19 14.12 -11.61 C:18 18.79 -8.65 C:30 17.48 -10.84 O 16.13 -7.23 O 14.37 -10.24 O 22.48 -12.24 O 14.20 -15.74 O 17.53 -7.92 O 18.52 -13.49 O 14.37 -13.95 C:6 12.81 -12.06 C:5 13.86 -12.98 C:23 20.71 -5.74 C:22 21.16 -7.10 C:21 18.85 -7.10 O 12.02 -9.78 O 14.96 -9.34 O 21.25 -10.05 O 18.80 -12.95 O 17.72 -14.92 O 19.28 -5.74 C:11001 14.96 -7.93 C:7 13.08 -10.70 C:16 21.25 -11.55 C:1 15.49 -15.17 C:20 20.01 -7.95 C:12 17.48 -9.32 C:15 20.01 -12.24 C:11 16.13 -10.05 C:4 16.69 -15.85 C:17 20.01 -9.38 C:10 15.19 -12.52 C:9 16.13 -11.55 C:13 18.79 -10.05 C:8 17.48 -12.30 C:3 17.15 -13.63 C:2 15.76 -13.79 C:14 18.79 -11.55 37 1 -1 39 2 -2 3 22 1 4 28 1 36 5 -2 36 6 -1 38 7 -1 40 8 -2 41 9 -1 10 28 2 11 29 2 12 30 2 13 31 2 33 14 -1 42 15 -1 43 16 -1 17 18 2 17 29 1 38 18 -2 19 20 2 19 27 1 20 32 1 21 27 1 21 32 2 22 29 1 23 28 1 35 23 -1 24 30 1 24 37 1 34 25 -1 44 25 -1 26 36 1 26 42 1 30 34 1 31 36 1 31 43 1 32 37 1 33 35 1 33 40 1 34 44 1 35 39 1 37 40 1 38 39 1 38 43 1 39 41 1 40 44 1 41 42 1 41 44 1 42 43 1', '44 49 H 20.01 -10.41 H 15.36 -11.07 C 12.28 -8.43 C 13.75 -7.23 C 17.53 -16.98 C 16.13 -17.14 C 14.12 -11.61 C 18.79 -8.65 C 17.48 -10.84 O 16.13 -7.23 O 14.37 -10.24 O 22.48 -12.24 O 14.20 -15.74 O 17.53 -7.92 O 18.52 -13.49 O 14.37 -13.95 C 12.81 -12.06 C 13.86 -12.98 C 20.71 -5.74 C 21.16 -7.10 C 18.85 -7.10 O 12.02 -9.78 O 14.96 -9.34 O 21.25 -10.05 O 18.80 -12.95 O 17.72 -14.92 O 19.28 -5.74 C 14.96 -7.93 C 13.08 -10.70 C 21.25 -11.55 C 15.49 -15.17 C 20.01 -7.95 C 17.48 -9.32 C 20.01 -12.24 C 16.13 -10.05 C 16.69 -15.85 C 20.01 -9.38 C 15.19 -12.52 C 16.13 -11.55 C 18.79 -10.05 C 17.48 -12.30 C 17.15 -13.63 C 15.76 -13.79 C 18.79 -11.55 37 1 -1 39 2 -2 3 22 1 4 28 1 36 5 -2 36 6 -1 38 7 -1 40 8 -2 41 9 -1 10 28 2 11 29 2 12 30 2 13 31 2 33 14 -1 42 15 -1 43 16 -1 17 18 2 17 29 1 38 18 -2 19 20 2 19 27 1 20 32 1 21 27 1 21 32 2 22 29 1 23 28 1 35 23 -1 24 30 1 24 37 1 34 25 -1 44 25 -1 26 36 1 26 42 1 30 34 1 31 36 1 31 43 1 32 37 1 33 35 1 33 40 1 34 44 1 35 39 1 37 40 1 38 39 1 38 43 1 39 41 1 40 44 1 41 42 1 41 44 1 42 43 1', '44 49 H 20.01 -10.41 H 15.36 -11.07 C:53 12.28 -8.43 C:22 13.75 -7.23 C:28 17.53 -16.98 C:25 16.13 -17.14 C:20 14.12 -11.61 C:16 18.79 -8.65 C:17 17.48 -10.84 O 16.13 -7.23 O 14.37 -10.24 O 22.48 -12.24 O 14.20 -15.74 O 17.53 -7.92 O 18.52 -13.49 O 14.37 -13.95 C:124 12.81 -12.06 C:153 13.86 -12.98 C:142 20.71 -5.74 C:111 21.16 -7.10 C:144 18.85 -7.10 O 12.02 -9.78 O 14.96 -9.34 O 21.25 -10.05 O 18.80 -12.95 O 17.72 -14.92 O 19.28 -5.74 C:171 14.96 -7.93 C:167 13.08 -10.70 C:168 21.25 -11.55 C:205 15.49 -15.17 C:121 20.01 -7.95 C:70 17.48 -9.32 C:55 20.01 -12.24 C:68 16.13 -10.05 C:82 16.69 -15.85 C:77 20.01 -9.38 C:51 15.19 -12.52 C:49 16.13 -11.55 C:44 18.79 -10.05 C:50 17.48 -12.30 C:109 17.15 -13.63 C:88 15.76 -13.79 C:66 18.79 -11.55 37 1 -1 39 2 -2 3 22 1 4 28 1 36 5 -2 36 6 -1 38 7 -1 40 8 -2 41 9 -1 10 28 2 11 29 2 12 30 2 13 31 2 33 14 -1 42 15 -1 43 16 -1 17 18 2 17 29 1 38 18 -2 19 20 2 19 27 1 20 32 1 21 27 1 21 32 2 22 29 1 23 28 1 35 23 -1 24 30 1 24 37 1 34 25 -1 44 25 -1 26 36 1 26 42 1 30 34 1 31 36 1 31 43 1 32 37 1 33 35 1 33 40 1 34 44 1 35 39 1 37 40 1 38 39 1 38 43 1 39 41 1 40 44 1 41 42 1 41 44 1 42 43 1', 'C29H34O13', 590.318, 'C', 'ph00_1015_3', 4404, '', '', '1', 47, NULL, NULL),
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(17536, '', '11-Acetoxy-8-isobutyryl-4-guaien-3-one', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:1]12[CH2:2][C:3](=O)[C:4]([CH3:15])=[C:5]1[CH2:6][C@H:7]([C:11]([CH3:13])([CH3:12])O[C:11001]([CH3:11002])=O)[C@H:8](O[C:8001](=O)[CH:8002]([CH3:8201])[CH3:8003])[CH2:9][C@@H:10]2[CH3:14]', '[H][C@]12CC(=O)C(C)=C1C[C@H](C(C)(C)OC(C)=O)[C@H](OC(=O)C(C)C)C[C@@H]2C', '[H][C@:51]12[CH2:41][C:208](=O)[C:135]([CH3:88])=[C:174]1[CH2:26][C@H:46]([C:84]([CH3:24])([CH3:25])O[C:170]([CH3:23])=O)[C@H:71](O[C:176](=O)[CH:34]([CH3:19])[CH3:19])[CH2:40][C@@H:33]2[CH3:23]', '27 28 H 15.58 -7.65 C:11002 18.39 -16.16 C:15 12.70 -11.26 C:8201 22.29 -10.98 C:8003 22.79 -8.63 C:14 16.64 -6.70 C:13 19.40 -12.44 C:12 17.19 -13.67 O 16.39 -14.77 O 11.74 -8.43 O 20.08 -8.05 C:6 15.94 -11.22 C:2 14.19 -7.93 C:9 17.94 -8.74 O 19.60 -10.39 O 18.58 -13.74 C:11001 17.80 -14.89 C:3 13.07 -8.80 C:4 13.54 -10.12 C:8001 20.52 -9.37 C:5 15.06 -10.10 C:8002 21.86 -9.64 C:10 16.64 -8.12 C:8 18.25 -10.10 C:7 17.36 -11.22 C:11 17.99 -12.49 C:1 15.38 -8.74 27 1 -1 2 17 1 3 19 1 4 22 1 5 22 1 23 6 -1 7 26 1 8 26 1 9 17 2 10 18 2 11 20 2 12 21 1 12 25 1 13 18 1 13 27 1 14 23 1 14 24 1 15 20 1 24 15 -1 16 17 1 16 26 1 18 19 1 19 21 2 20 22 1 21 27 1 23 27 1 24 25 1 25 26 -1', '27 28 H 15.58 -7.65 C 18.39 -16.16 C 12.70 -11.26 C 22.29 -10.98 C 22.79 -8.63 C 16.64 -6.70 C 19.40 -12.44 C 17.19 -13.67 O 16.39 -14.77 O 11.74 -8.43 O 20.08 -8.05 C 15.94 -11.22 C 14.19 -7.93 C 17.94 -8.74 O 19.60 -10.39 O 18.58 -13.74 C 17.80 -14.89 C 13.07 -8.80 C 13.54 -10.12 C 20.52 -9.37 C 15.06 -10.10 C 21.86 -9.64 C 16.64 -8.12 C 18.25 -10.10 C 17.36 -11.22 C 17.99 -12.49 C 15.38 -8.74 27 1 -1 2 17 1 3 19 1 4 22 1 5 22 1 23 6 -1 7 26 1 8 26 1 9 17 2 10 18 2 11 20 2 12 21 1 12 25 1 13 18 1 13 27 1 14 23 1 14 24 1 15 20 1 24 15 -1 16 17 1 16 26 1 18 19 1 19 21 2 20 22 1 21 27 1 23 27 1 24 25 1 25 26 -1', '27 28 H 15.58 -7.65 C:23 18.39 -16.16 C:8 12.70 -11.26 C:19 22.29 -10.98 C:19 22.79 -8.63 C:23 16.64 -6.70 C:24 19.40 -12.44 C:25 17.19 -13.67 O 16.39 -14.77 O 11.74 -8.43 O 20.08 -8.05 C:26 15.94 -11.22 C:41 14.19 -7.93 C:40 17.94 -8.74 O 19.60 -10.39 O 18.58 -13.74 C:170 17.80 -14.89 C:208 13.07 -8.80 C:135 13.54 -10.12 C:176 20.52 -9.37 C:174 15.06 -10.10 C:34 21.86 -9.64 C:33 16.64 -8.12 C:71 18.25 -10.10 C:46 17.36 -11.22 C:84 17.99 -12.49 C:51 15.38 -8.74 27 1 -1 2 17 1 3 19 1 4 22 1 5 22 1 23 6 -1 7 26 1 8 26 1 9 17 2 10 18 2 11 20 2 12 21 1 12 25 1 13 18 1 13 27 1 14 23 1 14 24 1 15 20 1 24 15 -1 16 17 1 16 26 1 18 19 1 19 21 2 20 22 1 21 27 1 23 27 1 24 25 1 25 26 -1', 'C21H32O5', 364.23, 'C', 'cpb08_1483_2', 4408, '1', '', '1', 47, NULL, NULL),
(17537, '', '11-Acetoxy-8-methacrylyl-4-guaien-3-one', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:1]12[CH2:2][C:3](=O)[C:4]([CH3:15])=[C:5]1[CH2:6][C@H:7]([C:11]([CH3:12])([CH3:13])O[C:11001]([CH3:11002])=O)[C@H:8](O[C:8001](=O)[C:8002](=[CH2:8003])[CH3:8201])[CH2:9][C@@H:10]2[CH3:14]', '[H][C@]12CC(=O)C(C)=C1C[C@H](C(C)(C)OC(C)=O)[C@H](OC(=O)C(=C)C)C[C@@H]2C', '[H][C@:51]12[CH2:42][C:208](=O)[C:135]([CH3:8])=[C:174]1[CH2:26][C@H:47]([C:85]([CH3:25])([CH3:24])O[C:171]([CH3:23])=O)[C@H:72](O[C:166](=O)[C:137](=[CH2:126])[CH3:19])[CH2:40][C@@H:34]2[CH3:23]', '27 28 H 15.55 -7.66 C:8003 22.77 -8.64 C:8201 22.27 -11.00 C:11002 18.37 -16.19 C:15 12.67 -11.28 C:14 16.62 -6.71 C:12 17.17 -13.70 C:13 19.38 -12.47 O 16.37 -14.80 O 11.71 -8.44 O 20.06 -8.06 C:6 15.91 -11.24 C:9 17.92 -8.75 C:2 14.16 -7.94 O 19.58 -10.41 O 18.56 -13.77 C:8002 21.84 -9.66 C:11001 17.78 -14.92 C:3 13.04 -8.82 C:4 13.51 -10.14 C:8001 20.50 -9.39 C:5 15.03 -10.12 C:10 16.62 -8.13 C:8 18.23 -10.12 C:7 17.34 -11.24 C:11 17.97 -12.52 C:1 15.35 -8.75 27 1 -1 2 17 2 3 17 1 4 18 1 5 20 1 23 6 -1 7 26 1 8 26 1 9 18 2 10 19 2 11 21 2 12 22 1 12 25 1 13 23 1 13 24 1 14 19 1 14 27 1 15 21 1 24 15 -1 16 18 1 16 26 1 17 21 1 19 20 1 20 22 2 22 27 1 23 27 1 24 25 1 25 26 -1', '27 28 H 15.55 -7.66 C 22.77 -8.64 C 22.27 -11.00 C 18.37 -16.19 C 12.67 -11.28 C 16.62 -6.71 C 17.17 -13.70 C 19.38 -12.47 O 16.37 -14.80 O 11.71 -8.44 O 20.06 -8.06 C 15.91 -11.24 C 17.92 -8.75 C 14.16 -7.94 O 19.58 -10.41 O 18.56 -13.77 C 21.84 -9.66 C 17.78 -14.92 C 13.04 -8.82 C 13.51 -10.14 C 20.50 -9.39 C 15.03 -10.12 C 16.62 -8.13 C 18.23 -10.12 C 17.34 -11.24 C 17.97 -12.52 C 15.35 -8.75 27 1 -1 2 17 2 3 17 1 4 18 1 5 20 1 23 6 -1 7 26 1 8 26 1 9 18 2 10 19 2 11 21 2 12 22 1 12 25 1 13 23 1 13 24 1 14 19 1 14 27 1 15 21 1 24 15 -1 16 18 1 16 26 1 17 21 1 19 20 1 20 22 2 22 27 1 23 27 1 24 25 1 25 26 -1', '27 28 H 15.55 -7.66 C:126 22.77 -8.64 C:19 22.27 -11.00 C:23 18.37 -16.19 C:8 12.67 -11.28 C:23 16.62 -6.71 C:25 17.17 -13.70 C:24 19.38 -12.47 O 16.37 -14.80 O 11.71 -8.44 O 20.06 -8.06 C:26 15.91 -11.24 C:40 17.92 -8.75 C:42 14.16 -7.94 O 19.58 -10.41 O 18.56 -13.77 C:137 21.84 -9.66 C:171 17.78 -14.92 C:208 13.04 -8.82 C:135 13.51 -10.14 C:166 20.50 -9.39 C:174 15.03 -10.12 C:34 16.62 -8.13 C:72 18.23 -10.12 C:47 17.34 -11.24 C:85 17.97 -12.52 C:51 15.35 -8.75 27 1 -1 2 17 2 3 17 1 4 18 1 5 20 1 23 6 -1 7 26 1 8 26 1 9 18 2 10 19 2 11 21 2 12 22 1 12 25 1 13 23 1 13 24 1 14 19 1 14 27 1 15 21 1 24 15 -1 16 18 1 16 26 1 17 21 1 19 20 1 20 22 2 22 27 1 23 27 1 24 25 1 25 26 -1', 'C21H30O5', 362.23, 'C', 'cpb08_1843_3', 4408, '1', '', '1', 47, NULL, NULL),
(17538, '', '11-Acetoxy-8-propionyl-4-guaien-3-one', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:1]12[CH2:2][C:3](=O)[C:4]([CH3:15])=[C:5]1[CH2:6][C@H:7]([C:11]([CH3:13])([CH3:12])O[C:11001]([CH3:11002])=O)[C@H:8](O[C:8001](=O)[CH2:8002][CH3:8003])[CH2:9][C@@H:10]2[CH3:14]', '[H][C@]12CC(=O)C(C)=C1C[C@H](C(C)(C)OC(C)=O)[C@H](OC(=O)CC)C[C@@H]2C', '[H][C@:51]12[CH2:41][C:208](=O)[C:135]([CH3:8])=[C:174]1[CH2:26][C@H:46]([C:85]([CH3:24])([CH3:25])O[C:171]([CH3:23])=O)[C@H:71](O[C:174](=O)[CH2:28][CH3:9])[CH2:40][C@@H:34]2[CH3:23]', '26 27 H 15.55 -7.61 C:8003 22.78 -8.58 C:11002 18.37 -16.14 C:15 12.67 -11.22 C:14 16.62 -6.66 C:13 19.38 -12.41 C:12 17.17 -13.64 O 16.37 -14.74 O 20.06 -8.01 O 11.71 -8.39 C:8002 21.85 -9.60 C:6 15.91 -11.18 C:2 14.16 -7.89 C:9 17.92 -8.69 O 19.58 -10.35 O 18.56 -13.71 C:11001 17.78 -14.86 C:8001 20.50 -9.33 C:3 13.04 -8.76 C:4 13.51 -10.08 C:5 15.03 -10.06 C:10 16.62 -8.08 C:8 18.23 -10.06 C:7 17.34 -11.18 C:11 17.97 -12.46 C:1 15.35 -8.69 26 1 -1 2 11 1 3 17 1 4 20 1 22 5 -1 6 25 1 7 25 1 8 17 2 9 18 2 10 19 2 11 18 1 12 21 1 12 24 1 13 19 1 13 26 1 14 22 1 14 23 1 15 18 1 23 15 -1 16 17 1 16 25 1 19 20 1 20 21 2 21 26 1 22 26 1 23 24 1 24 25 -1', '26 27 H 15.55 -7.61 C 22.78 -8.58 C 18.37 -16.14 C 12.67 -11.22 C 16.62 -6.66 C 19.38 -12.41 C 17.17 -13.64 O 16.37 -14.74 O 20.06 -8.01 O 11.71 -8.39 C 21.85 -9.60 C 15.91 -11.18 C 14.16 -7.89 C 17.92 -8.69 O 19.58 -10.35 O 18.56 -13.71 C 17.78 -14.86 C 20.50 -9.33 C 13.04 -8.76 C 13.51 -10.08 C 15.03 -10.06 C 16.62 -8.08 C 18.23 -10.06 C 17.34 -11.18 C 17.97 -12.46 C 15.35 -8.69 26 1 -1 2 11 1 3 17 1 4 20 1 22 5 -1 6 25 1 7 25 1 8 17 2 9 18 2 10 19 2 11 18 1 12 21 1 12 24 1 13 19 1 13 26 1 14 22 1 14 23 1 15 18 1 23 15 -1 16 17 1 16 25 1 19 20 1 20 21 2 21 26 1 22 26 1 23 24 1 24 25 -1', '26 27 H 15.55 -7.61 C:9 22.78 -8.58 C:23 18.37 -16.14 C:8 12.67 -11.22 C:23 16.62 -6.66 C:24 19.38 -12.41 C:25 17.17 -13.64 O 16.37 -14.74 O 20.06 -8.01 O 11.71 -8.39 C:28 21.85 -9.60 C:26 15.91 -11.18 C:41 14.16 -7.89 C:40 17.92 -8.69 O 19.58 -10.35 O 18.56 -13.71 C:171 17.78 -14.86 C:174 20.50 -9.33 C:208 13.04 -8.76 C:135 13.51 -10.08 C:174 15.03 -10.06 C:34 16.62 -8.08 C:71 18.23 -10.06 C:46 17.34 -11.18 C:85 17.97 -12.46 C:51 15.35 -8.69 26 1 -1 2 11 1 3 17 1 4 20 1 22 5 -1 6 25 1 7 25 1 8 17 2 9 18 2 10 19 2 11 18 1 12 21 1 12 24 1 13 19 1 13 26 1 14 22 1 14 23 1 15 18 1 23 15 -1 16 17 1 16 25 1 19 20 1 20 21 2 21 26 1 22 26 1 23 24 1 24 25 -1', 'C20H30O5', 350.219, 'C', 'cpb08_1843_4', 4408, '1', '', '1', 47, NULL, NULL),
(17539, '1-Epimenverin B', '(4aR,7aR,8R)-4a,5,6,7,7a,8-Hexahydro-8-hydroxy-3,8-dimethyl-5-methyleneazuleno[5,6-b]furan-2(4H)-one', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:5]23[CH2:6][c:7]1[c:11]([CH3:13])[c:12](=O)o[c:8]1=[CH:9][C@@:10]([CH3:14])(O)[C@@:1]2([H])[CH2:2][CH2:3][C:4]3=[CH2:15]', '[H][C@]23Cc1c(C)c(=O)oc1=C[C@@](C)(O)[C@@]2([H])CCC3=C', '[H][C@:41]23[CH2:26][c:150]1[c:126]([CH3:9])[c:171](=O)o[c:153]1=[CH:116][C@@:73]([CH3:33])(O)[C@@:54]2([H])[CH2:30][CH2:34][C:154]3=[CH2:104]', '20 22 H 15.40 -12.31 H 16.16 -8.78 C:15 13.25 -12.48 C:13 18.29 -14.93 C:14 17.91 -8.08 O 21.28 -14.07 O 16.74 -7.92 C:9 18.58 -9.89 C:3 13.63 -9.96 C:2 14.76 -9.08 C:6 16.53 -12.45 O 20.15 -11.82 C:4 14.11 -11.34 C:11 18.79 -13.59 C:7 17.99 -12.45 C:12 20.15 -13.22 C:8 18.90 -11.34 C:10 17.26 -9.26 C:5 15.65 -11.34 C:1 15.97 -9.89 19 1 -1 20 2 -1 3 13 2 4 14 1 18 5 -1 6 16 2 18 7 -2 8 17 2 8 18 1 9 10 1 9 13 1 10 20 1 11 15 1 11 19 1 12 16 1 12 17 1 13 19 1 14 15 2 14 16 1 15 17 1 18 20 1 19 20 1', '20 22 H 15.40 -12.31 H 16.16 -8.78 C 13.25 -12.48 C 18.29 -14.93 C 17.91 -8.08 O 21.28 -14.07 O 16.74 -7.92 C 18.58 -9.89 C 13.63 -9.96 C 14.76 -9.08 C 16.53 -12.45 O 20.15 -11.82 C 14.11 -11.34 C 18.79 -13.59 C 17.99 -12.45 C 20.15 -13.22 C 18.90 -11.34 C 17.26 -9.26 C 15.65 -11.34 C 15.97 -9.89 19 1 -1 20 2 -1 3 13 2 4 14 1 18 5 -1 6 16 2 18 7 -2 8 17 2 8 18 1 9 10 1 9 13 1 10 20 1 11 15 1 11 19 1 12 16 1 12 17 1 13 19 1 14 15 2 14 16 1 15 17 1 18 20 1 19 20 1', '20 22 H 15.40 -12.31 H 16.16 -8.78 C:104 13.25 -12.48 C:9 18.29 -14.93 C:33 17.91 -8.08 O 21.28 -14.07 O 16.74 -7.92 C:116 18.58 -9.89 C:34 13.63 -9.96 C:30 14.76 -9.08 C:26 16.53 -12.45 O 20.15 -11.82 C:154 14.11 -11.34 C:126 18.79 -13.59 C:150 17.99 -12.45 C:171 20.15 -13.22 C:153 18.90 -11.34 C:73 17.26 -9.26 C:41 15.65 -11.34 C:54 15.97 -9.89 19 1 -1 20 2 -1 3 13 2 4 14 1 18 5 -1 6 16 2 18 7 -2 8 17 2 8 18 1 9 10 1 9 13 1 10 20 1 11 15 1 11 19 1 12 16 1 12 17 1 13 19 1 14 15 2 14 16 1 15 17 1 18 20 1 19 20 1', 'C15H18O3', 246.175, 'C', 'hca08_111_1', 4409, '1', '', '1', 47, NULL, NULL),
(17540, 'Menverin F', '(1aR,1bR,5aR,8aS,8bS)-1a,5,5a,6,7,8,8a,8b-Octahydro-1b,8a-dihydroxy-4,8b-dimethyl-6-methyleneoxireno[7,8]azuleno[5,6-b]furan-3(1bH)-one', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:5]34[CH2:6][C:7]1=[C:11]([CH3:13])[C:12](=O)O[C@@:8]1(O)[C@@H:9]2O[C@:10]2([CH3:14])[C@:1]3(O)[CH2:2][CH2:3][C:4]4=[CH2:15]', '[H][C@]34CC1=C(C)C(=O)O[C@@]1(O)[C@@H]2O[C@]2(C)[C@]3(O)CCC4=C', '[H][C@:47]34[CH2:28][C:157]1=[C:126]([CH3:9])[C:171](=O)O[C@@:106]1(O)[C@@H:65]2O[C@:63]2([CH3:20])[C@:84]3(O)[CH2:36][CH2:28][C:153]4=[CH2:107]', '21 24 H 15.42 -12.31 C:15 13.30 -12.48 C:13 18.29 -14.90 C:14 17.24 -7.90 O 21.25 -14.05 O 19.77 -10.27 O 16.29 -8.56 C:3 13.68 -9.98 C:2 14.80 -9.11 C:6 16.54 -12.45 O 20.13 -11.82 O 18.45 -8.51 C:4 14.15 -11.35 C:11 18.78 -13.58 C:12 20.13 -13.21 C:7 17.99 -12.45 C:9 18.57 -9.91 C:5 15.67 -11.35 C:10 17.27 -9.28 C:8 18.89 -11.35 C:1 15.99 -9.91 18 1 -1 2 13 2 3 14 1 19 4 -2 5 15 2 20 6 -1 21 7 -2 8 9 1 8 13 1 9 21 1 10 16 1 10 18 1 11 15 1 11 20 1 17 12 -1 12 19 1 13 18 1 14 15 1 14 16 2 16 20 1 17 19 1 17 20 1 18 21 1 19 21 1', '21 24 H 15.42 -12.31 C 13.30 -12.48 C 18.29 -14.90 C 17.24 -7.90 O 21.25 -14.05 O 19.77 -10.27 O 16.29 -8.56 C 13.68 -9.98 C 14.80 -9.11 C 16.54 -12.45 O 20.13 -11.82 O 18.45 -8.51 C 14.15 -11.35 C 18.78 -13.58 C 20.13 -13.21 C 17.99 -12.45 C 18.57 -9.91 C 15.67 -11.35 C 17.27 -9.28 C 18.89 -11.35 C 15.99 -9.91 18 1 -1 2 13 2 3 14 1 19 4 -2 5 15 2 20 6 -1 21 7 -2 8 9 1 8 13 1 9 21 1 10 16 1 10 18 1 11 15 1 11 20 1 17 12 -1 12 19 1 13 18 1 14 15 1 14 16 2 16 20 1 17 19 1 17 20 1 18 21 1 19 21 1', '21 24 H 15.42 -12.31 C:107 13.30 -12.48 C:9 18.29 -14.90 C:20 17.24 -7.90 O 21.25 -14.05 O 19.77 -10.27 O 16.29 -8.56 C:28 13.68 -9.98 C:36 14.80 -9.11 C:28 16.54 -12.45 O 20.13 -11.82 O 18.45 -8.51 C:153 14.15 -11.35 C:126 18.78 -13.58 C:171 20.13 -13.21 C:157 17.99 -12.45 C:65 18.57 -9.91 C:47 15.67 -11.35 C:63 17.27 -9.28 C:106 18.89 -11.35 C:84 15.99 -9.91 18 1 -1 2 13 2 3 14 1 19 4 -2 5 15 2 20 6 -1 21 7 -2 8 9 1 8 13 1 9 21 1 10 16 1 10 18 1 11 15 1 11 20 1 17 12 -1 12 19 1 13 18 1 14 15 1 14 16 2 16 20 1 17 19 1 17 20 1 18 21 1 19 21 1', 'C15H18O5', 278.165, 'C', 'hca08_111_2', 4409, '1', '', '1', 47, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(17541, '1-Deoxymenverin F', '(1aR,1bR,5aS,8aR,8bR)-1a,5,5a,6,7,8,8a,8b-Octahydro-1b-hydroxy-4,8bdimethyl-6-methyleneoxireno[7,8]azuleno[5,6-b]furan-3(1bH)-one', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:5]34[CH2:6][C:7]1=[C:11]([CH3:13])[C:12](=O)O[C@@:8]1(O)[C@@H:9]2O[C@:10]2([CH3:14])[C@:1]3([H])[CH2:2][CH2:3][C:4]4=[CH2:15]', '[H][C@]34CC1=C(C)C(=O)O[C@@]1(O)[C@@H]2O[C@]2(C)[C@]3([H])CCC4=C', '[H][C@:46]34[CH2:27][C:158]1=[C:123]([CH3:8])[C:171](=O)O[C@@:107]1(O)[C@@H:66]2O[C@:63]2([CH3:31])[C@:49]3([H])[CH2:28][CH2:29][C:155]4=[CH2:107]', '21 24 H 15.35 -12.37 H 16.12 -9.00 C:15 13.21 -12.54 C:13 18.26 -14.99 C:14 17.20 -7.90 O 21.25 -14.13 O 19.76 -10.30 C:3 13.59 -10.00 C:2 14.73 -9.12 C:6 16.49 -12.51 O 20.12 -11.87 O 18.43 -8.51 C:4 14.07 -11.39 C:11 18.76 -13.65 C:12 20.12 -13.28 C:7 17.96 -12.51 C:9 18.55 -9.93 C:5 15.61 -11.39 C:1 15.93 -9.93 C:10 17.23 -9.29 C:8 18.87 -11.39 18 1 -1 19 2 -2 3 13 2 4 14 1 20 5 -2 6 15 2 21 7 -1 8 9 1 8 13 1 9 19 1 10 16 1 10 18 1 11 15 1 11 21 1 17 12 -1 12 20 1 13 18 1 14 15 1 14 16 2 16 21 1 17 20 1 17 21 1 18 19 1 19 20 1', '21 24 H 15.35 -12.37 H 16.12 -9.00 C 13.21 -12.54 C 18.26 -14.99 C 17.20 -7.90 O 21.25 -14.13 O 19.76 -10.30 C 13.59 -10.00 C 14.73 -9.12 C 16.49 -12.51 O 20.12 -11.87 O 18.43 -8.51 C 14.07 -11.39 C 18.76 -13.65 C 20.12 -13.28 C 17.96 -12.51 C 18.55 -9.93 C 15.61 -11.39 C 15.93 -9.93 C 17.23 -9.29 C 18.87 -11.39 18 1 -1 19 2 -2 3 13 2 4 14 1 20 5 -2 6 15 2 21 7 -1 8 9 1 8 13 1 9 19 1 10 16 1 10 18 1 11 15 1 11 21 1 17 12 -1 12 20 1 13 18 1 14 15 1 14 16 2 16 21 1 17 20 1 17 21 1 18 19 1 19 20 1', '21 24 H 15.35 -12.37 H 16.12 -9.00 C:107 13.21 -12.54 C:8 18.26 -14.99 C:31 17.20 -7.90 O 21.25 -14.13 O 19.76 -10.30 C:29 13.59 -10.00 C:28 14.73 -9.12 C:27 16.49 -12.51 O 20.12 -11.87 O 18.43 -8.51 C:155 14.07 -11.39 C:123 18.76 -13.65 C:171 20.12 -13.28 C:158 17.96 -12.51 C:66 18.55 -9.93 C:46 15.61 -11.39 C:49 15.93 -9.93 C:63 17.23 -9.29 C:107 18.87 -11.39 18 1 -1 19 2 -2 3 13 2 4 14 1 20 5 -2 6 15 2 21 7 -1 8 9 1 8 13 1 9 19 1 10 16 1 10 18 1 11 15 1 11 21 1 17 12 -1 12 20 1 13 18 1 14 15 1 14 16 2 16 21 1 17 20 1 17 21 1 18 19 1 19 20 1', 'C15H18O4', 262.174, 'C', 'hca08_111_3', 4409, '1', '', '1', 47, NULL, NULL),
(17542, 'Menverin G', '(1aR,1bS,5aR,8aS,8bR)-1a,5,5a,6,7,8,8a,8b-Octahydro-1b-hydroxy-4,8b-dimethyl-6-methyleneoxireno[7,8]azuleno[5,6-b]furan-3(1bH)-one', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@:5]34[CH2:6][C:7]1=[C:11]([CH3:13])[C:12](=O)O[C@@:8]1(O)[C@H:9]2O[C@@:10]2([CH3:14])[C@:1]3([H])[CH2:2][CH2:3][C:4]4=[CH2:15]', '[H][C@]34CC1=C(C)C(=O)O[C@@]1(O)[C@H]2O[C@@]2(C)[C@]3([H])CCC4=C', '[H][C@:44]34[CH2:28][C:159]1=[C:124]([CH3:9])[C:171](=O)O[C@@:106]1(O)[C@H:67]2O[C@@:62]2([CH3:23])[C@:49]3([H])[CH2:30][CH2:31][C:154]4=[CH2:106]', '21 24 H 15.35 -12.37 H 16.13 -9.00 C:15 13.21 -12.54 C:13 18.27 -14.99 C:14 17.21 -7.90 O 21.26 -14.13 O 19.77 -10.30 C:3 13.59 -10.00 C:2 14.73 -9.12 C:6 16.50 -12.51 O 20.13 -11.87 O 18.44 -8.51 C:4 14.07 -11.39 C:11 18.77 -13.65 C:12 20.13 -13.28 C:7 17.97 -12.51 C:9 18.56 -9.93 C:5 15.61 -11.39 C:1 15.93 -9.93 C:10 17.24 -9.29 C:8 18.88 -11.39 18 1 -1 19 2 -2 3 13 2 4 14 1 20 5 -1 6 15 2 21 7 -1 8 9 1 8 13 1 9 19 1 10 16 1 10 18 1 11 15 1 11 21 1 17 12 -2 12 20 1 13 18 1 14 15 1 14 16 2 16 21 1 17 20 1 17 21 1 18 19 1 19 20 1', '21 24 H 15.35 -12.37 H 16.13 -9.00 C 13.21 -12.54 C 18.27 -14.99 C 17.21 -7.90 O 21.26 -14.13 O 19.77 -10.30 C 13.59 -10.00 C 14.73 -9.12 C 16.50 -12.51 O 20.13 -11.87 O 18.44 -8.51 C 14.07 -11.39 C 18.77 -13.65 C 20.13 -13.28 C 17.97 -12.51 C 18.56 -9.93 C 15.61 -11.39 C 15.93 -9.93 C 17.24 -9.29 C 18.88 -11.39 18 1 -1 19 2 -2 3 13 2 4 14 1 20 5 -1 6 15 2 21 7 -1 8 9 1 8 13 1 9 19 1 10 16 1 10 18 1 11 15 1 11 21 1 17 12 -2 12 20 1 13 18 1 14 15 1 14 16 2 16 21 1 17 20 1 17 21 1 18 19 1 19 20 1', '21 24 H 15.35 -12.37 H 16.13 -9.00 C:106 13.21 -12.54 C:9 18.27 -14.99 C:23 17.21 -7.90 O 21.26 -14.13 O 19.77 -10.30 C:31 13.59 -10.00 C:30 14.73 -9.12 C:28 16.50 -12.51 O 20.13 -11.87 O 18.44 -8.51 C:154 14.07 -11.39 C:124 18.77 -13.65 C:171 20.13 -13.28 C:159 17.97 -12.51 C:67 18.56 -9.93 C:44 15.61 -11.39 C:49 15.93 -9.93 C:62 17.24 -9.29 C:106 18.88 -11.39 18 1 -1 19 2 -2 3 13 2 4 14 1 20 5 -1 6 15 2 21 7 -1 8 9 1 8 13 1 9 19 1 10 16 1 10 18 1 11 15 1 11 21 1 17 12 -2 12 20 1 13 18 1 14 15 1 14 16 2 16 21 1 17 20 1 17 21 1 18 19 1 19 20 1', 'C15H18O4', 262.174, 'C', 'hca08_111_4', 4409, '1', '', '1', 47, NULL, NULL),
(17543, 'Parthenin', '', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:7]23[CH2:8][CH2:9][C@H:10]([CH3:14])[C@:1]1(O)[CH:2]=[CH:3][C:4](=O)[C@@:5]1([CH3:15])[C@:6]2([H])O[C:12](=O)[C:11]3=[CH2:13]', '[H][C@@]23CC[C@H](C)[C@]1(O)C=CC(=O)[C@@]1(C)[C@]2([H])OC(=O)C3=C', '[H][C@@:45]23[CH2:28][CH2:30][C@H:40]([CH3:18])[C@:85]1(O)[CH:163]=[CH:132][C:211](=O)[C@@:59]1([CH3:18])[C@:79]2([H])O[C:171](=O)[C:141]3=[CH2:122]', '21 23 H 18.48 -11.06 H 17.63 -11.09 C:13 20.56 -13.76 C:14 18.06 -7.29 C:15 16.12 -12.13 O 13.97 -11.98 O 18.06 -15.58 O 17.06 -8.05 C:3 14.38 -9.46 C:2 15.53 -8.58 C:9 19.39 -9.40 C:8 19.72 -10.81 O 16.90 -13.31 C:11 19.21 -13.31 C:4 14.85 -10.83 C:12 18.06 -14.13 C:10 18.06 -8.75 C:7 18.79 -11.94 C:6 17.35 -11.94 C:5 16.43 -10.81 C:1 16.75 -9.40 18 1 -2 19 2 -2 3 14 2 17 4 -1 20 5 -1 6 15 2 7 16 2 21 8 -2 9 10 2 9 15 1 10 21 1 11 12 1 11 17 1 12 18 1 13 16 1 13 19 1 14 16 1 14 18 1 15 20 1 17 21 1 18 19 1 19 20 1 20 21 1', '21 23 H 18.48 -11.06 H 17.63 -11.09 C 20.56 -13.76 C 18.06 -7.29 C 16.12 -12.13 O 13.97 -11.98 O 18.06 -15.58 O 17.06 -8.05 C 14.38 -9.46 C 15.53 -8.58 C 19.39 -9.40 C 19.72 -10.81 O 16.90 -13.31 C 19.21 -13.31 C 14.85 -10.83 C 18.06 -14.13 C 18.06 -8.75 C 18.79 -11.94 C 17.35 -11.94 C 16.43 -10.81 C 16.75 -9.40 18 1 -2 19 2 -2 3 14 2 17 4 -1 20 5 -1 6 15 2 7 16 2 21 8 -2 9 10 2 9 15 1 10 21 1 11 12 1 11 17 1 12 18 1 13 16 1 13 19 1 14 16 1 14 18 1 15 20 1 17 21 1 18 19 1 19 20 1 20 21 1', '21 23 H 18.48 -11.06 H 17.63 -11.09 C:122 20.56 -13.76 C:18 18.06 -7.29 C:18 16.12 -12.13 O 13.97 -11.98 O 18.06 -15.58 O 17.06 -8.05 C:132 14.38 -9.46 C:163 15.53 -8.58 C:30 19.39 -9.40 C:28 19.72 -10.81 O 16.90 -13.31 C:141 19.21 -13.31 C:211 14.85 -10.83 C:171 18.06 -14.13 C:40 18.06 -8.75 C:45 18.79 -11.94 C:79 17.35 -11.94 C:59 16.43 -10.81 C:85 16.75 -9.40 18 1 -2 19 2 -2 3 14 2 17 4 -1 20 5 -1 6 15 2 7 16 2 21 8 -2 9 10 2 9 15 1 10 21 1 11 12 1 11 17 1 12 18 1 13 16 1 13 19 1 14 16 1 14 18 1 15 20 1 17 21 1 18 19 1 19 20 1 20 21 1', 'C15H18O4', 262.174, 'C', 'hca08_1137_1', 4410, '1', '', '1', 47, NULL, NULL),
(17544, '', '(3aR,3bS,4R,5aS,6aR,7S,9aS)-Octahydro-4-hydroxy-1,3b,7-trimethyl-4H-oxireno[1,8a]azuleno[4,5-b]furan-2(1H)-one', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:7]34[CH2:8][CH2:9][C@H:10]([CH3:14])[C@:1]12O[C@H:2]1[CH2:3][C@@H:4](O)[C@@:5]2([CH3:15])[C@:6]3([H])O[C:12](=O)[C@H:11]4[CH3:13]', '[H][C@@]34CC[C@H](C)[C@]12O[C@H]1C[C@@H](O)[C@@]2(C)[C@]3([H])OC(=O)[C@H]4C', '[H][C@@:46]34[CH2:23][CH2:28][C@H:38]([CH3:17])[C@:73]12O[C@H:63]1[CH2:35][C@@H:79](O)[C@@:53]2([CH3:18])[C@:79]3([H])O[C:179](=O)[C@H:42]4[CH3:15]', '21 24 H 18.45 -11.04 H 17.60 -11.07 C:14 18.03 -7.28 C:13 20.53 -13.74 C:15 16.10 -12.11 O 18.03 -15.56 O 13.95 -11.96 C:9 19.36 -9.39 C:8 19.69 -10.81 C:3 14.36 -9.45 O 16.88 -13.29 O 16.80 -7.97 C:12 18.03 -14.11 C:10 18.03 -8.74 C:11 19.18 -13.29 C:4 14.83 -10.81 C:2 15.51 -8.57 C:7 18.76 -11.92 C:6 17.32 -11.92 C:5 16.41 -10.81 C:1 16.73 -9.39 18 1 -2 19 2 -2 14 3 -1 15 4 -2 20 5 -1 6 13 2 16 7 -2 8 9 1 8 14 1 9 18 1 10 16 1 10 17 1 11 13 1 11 19 1 17 12 -2 21 12 -2 13 15 1 14 21 1 15 18 1 16 20 1 17 21 1 18 19 1 19 20 1 20 21 1', '21 24 H 18.45 -11.04 H 17.60 -11.07 C 18.03 -7.28 C 20.53 -13.74 C 16.10 -12.11 O 18.03 -15.56 O 13.95 -11.96 C 19.36 -9.39 C 19.69 -10.81 C 14.36 -9.45 O 16.88 -13.29 O 16.80 -7.97 C 18.03 -14.11 C 18.03 -8.74 C 19.18 -13.29 C 14.83 -10.81 C 15.51 -8.57 C 18.76 -11.92 C 17.32 -11.92 C 16.41 -10.81 C 16.73 -9.39 18 1 -2 19 2 -2 14 3 -1 15 4 -2 20 5 -1 6 13 2 16 7 -2 8 9 1 8 14 1 9 18 1 10 16 1 10 17 1 11 13 1 11 19 1 17 12 -2 21 12 -2 13 15 1 14 21 1 15 18 1 16 20 1 17 21 1 18 19 1 19 20 1 20 21 1', '21 24 H 18.45 -11.04 H 17.60 -11.07 C:17 18.03 -7.28 C:15 20.53 -13.74 C:18 16.10 -12.11 O 18.03 -15.56 O 13.95 -11.96 C:28 19.36 -9.39 C:23 19.69 -10.81 C:35 14.36 -9.45 O 16.88 -13.29 O 16.80 -7.97 C:179 18.03 -14.11 C:38 18.03 -8.74 C:42 19.18 -13.29 C:79 14.83 -10.81 C:63 15.51 -8.57 C:46 18.76 -11.92 C:79 17.32 -11.92 C:53 16.41 -10.81 C:73 16.73 -9.39 18 1 -2 19 2 -2 14 3 -1 15 4 -2 20 5 -1 6 13 2 16 7 -2 8 9 1 8 14 1 9 18 1 10 16 1 10 17 1 11 13 1 11 19 1 17 12 -2 21 12 -2 13 15 1 14 21 1 15 18 1 16 20 1 17 21 1 18 19 1 19 20 1 20 21 1', 'C15H22O4', 266.174, 'C', 'hca08_1137_2', 4410, '1', '', '1', 47, NULL, NULL),
(17545, '', '(3aS,6S,9S,9aS,9bR)-3a,4,5,6,8,9,9a,9b-Octahydro-9-hydroxy-3,6,9a-trimethylazuleno[4,5-b]furan-2(3H)-one', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:7]23[CH2:8][CH2:9][C@H:10]([CH3:14])[C:1]1=[CH:2][CH2:3][C@H:4](O)[C@@:5]1([CH3:15])[C@:6]2([H])O[C:12](=O)[C@H:11]3[CH3:13]', '[H][C@@]23CC[C@H](C)C1=CC[C@H](O)[C@@]1(C)[C@]2([H])OC(=O)[C@H]3C', '[H][C@@:41]23[CH2:21][CH2:29][C@H:36]([CH3:15])[C:152]1=[CH:124][CH2:36][C@H:79](O)[C@@:53]1([CH3:22])[C@:85]2([H])O[C:180](=O)[C@H:39]3[CH3:10]', '20 22 H 18.48 -11.06 H 17.63 -11.09 C:14 18.06 -7.29 C:13 20.56 -13.76 C:15 16.13 -12.13 O 18.06 -15.59 O 13.97 -11.98 C:2 15.54 -8.58 C:3 14.38 -9.47 C:9 19.39 -9.41 C:8 19.72 -10.83 O 16.91 -13.31 C:12 18.06 -14.13 C:1 16.76 -9.41 C:10 18.06 -8.75 C:11 19.21 -13.31 C:4 14.85 -10.83 C:7 18.79 -11.94 C:6 17.35 -11.94 C:5 16.44 -10.83 18 1 -2 19 2 -2 15 3 -1 16 4 -2 20 5 -1 6 13 2 17 7 -1 8 9 1 8 14 2 9 17 1 10 11 1 10 15 1 11 18 1 12 13 1 12 19 1 13 16 1 14 15 1 14 20 1 16 18 1 17 20 1 18 19 1 19 20 1', '20 22 H 18.48 -11.06 H 17.63 -11.09 C 18.06 -7.29 C 20.56 -13.76 C 16.13 -12.13 O 18.06 -15.59 O 13.97 -11.98 C 15.54 -8.58 C 14.38 -9.47 C 19.39 -9.41 C 19.72 -10.83 O 16.91 -13.31 C 18.06 -14.13 C 16.76 -9.41 C 18.06 -8.75 C 19.21 -13.31 C 14.85 -10.83 C 18.79 -11.94 C 17.35 -11.94 C 16.44 -10.83 18 1 -2 19 2 -2 15 3 -1 16 4 -2 20 5 -1 6 13 2 17 7 -1 8 9 1 8 14 2 9 17 1 10 11 1 10 15 1 11 18 1 12 13 1 12 19 1 13 16 1 14 15 1 14 20 1 16 18 1 17 20 1 18 19 1 19 20 1', '20 22 H 18.48 -11.06 H 17.63 -11.09 C:15 18.06 -7.29 C:10 20.56 -13.76 C:22 16.13 -12.13 O 18.06 -15.59 O 13.97 -11.98 C:124 15.54 -8.58 C:36 14.38 -9.47 C:29 19.39 -9.41 C:21 19.72 -10.83 O 16.91 -13.31 C:180 18.06 -14.13 C:152 16.76 -9.41 C:36 18.06 -8.75 C:39 19.21 -13.31 C:79 14.85 -10.83 C:41 18.79 -11.94 C:85 17.35 -11.94 C:53 16.44 -10.83 18 1 -2 19 2 -2 15 3 -1 16 4 -2 20 5 -1 6 13 2 17 7 -1 8 9 1 8 14 2 9 17 1 10 11 1 10 15 1 11 18 1 12 13 1 12 19 1 13 16 1 14 15 1 14 20 1 16 18 1 17 20 1 18 19 1 19 20 1', 'C15H22O3', 250.175, 'C', 'hca08_1137_3', 4410, '1', '', '1', 47, NULL, NULL),
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