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
(19707, 'Tashironin A', '11-O-debenzoyl-11α-O-2-methylcyclopent-1-enecarboxyltashironin', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[CH3:107][C:103]4=[C:102]([C:101](=O)O[C@@:11]23O[CH2:14][C@@:5]1([CH3:13])[C@@:4](O)([CH2:3][CH2:2][C@@H:1]([CH3:15])[CH2:8][C:7](=O)[C@:6]12[CH3:12])[CH2:9][C@@H:10]3O)[CH2:106][CH2:105][CH2:104]4', 'CC4=C(C(=O)O[C@@]23OC[C@@]1(C)[C@@](O)(CC[C@@H](C)CC(=O)[C@]12C)C[C@@H]3O)CCC4', '[CH3:17][C:160]4=[C:126]([C:165](=O)O[C@@:109]23O[CH2:74][C@@:54]1([CH3:15])[C@@:86](O)([CH2:34][CH2:31][C@@H:39]([CH3:13])[CH2:44][C:211](=O)[C@:61]12[CH3:10])[CH2:52][C@@H:76]3O)[CH2:33][CH2:21][CH2:41]4', '28 31 C:107 21.89 -7.86 C:15 11.99 -11.11 C:13 16.62 -14.27 C:12 16.62 -10.33 O 16.15 -9.33 O 19.16 -7.71 O 18.50 -13.87 O 16.28 -15.19 C:105 21.84 -11.48 C:104 22.54 -10.28 C:106 20.49 -11.17 C:2 13.28 -12.97 C:3 14.26 -13.97 C:14 17.94 -13.42 C:8 14.26 -10.63 C:9 15.93 -12.51 O 18.76 -12.31 O 17.94 -9.81 C:103 21.61 -9.23 C:7 15.63 -10.63 C:101 19.16 -9.09 C:102 20.35 -9.81 C:1 13.28 -11.62 C:10 17.43 -12.51 C:4 15.63 -13.97 C:5 16.62 -12.97 C:6 16.62 -11.62 C:11 17.94 -11.17 1 19 1 23 2 -1 26 3 -2 27 4 -2 5 20 2 6 21 2 24 7 -1 25 8 -2 9 10 1 9 11 1 10 19 1 11 22 1 12 13 1 12 23 1 13 25 1 14 17 1 14 26 1 15 20 1 15 23 1 16 24 1 16 25 1 17 28 1 18 21 1 28 18 -2 19 22 2 20 27 1 21 22 1 24 28 1 25 26 1 26 27 1 27 28 1', '28 31 C 21.89 -7.86 C 11.99 -11.11 C 16.62 -14.27 C 16.62 -10.33 O 16.15 -9.33 O 19.16 -7.71 O 18.50 -13.87 O 16.28 -15.19 C 21.84 -11.48 C 22.54 -10.28 C 20.49 -11.17 C 13.28 -12.97 C 14.26 -13.97 C 17.94 -13.42 C 14.26 -10.63 C 15.93 -12.51 O 18.76 -12.31 O 17.94 -9.81 C 21.61 -9.23 C 15.63 -10.63 C 19.16 -9.09 C 20.35 -9.81 C 13.28 -11.62 C 17.43 -12.51 C 15.63 -13.97 C 16.62 -12.97 C 16.62 -11.62 C 17.94 -11.17 1 19 1 23 2 -1 26 3 -2 27 4 -2 5 20 2 6 21 2 24 7 -1 25 8 -2 9 10 1 9 11 1 10 19 1 11 22 1 12 13 1 12 23 1 13 25 1 14 17 1 14 26 1 15 20 1 15 23 1 16 24 1 16 25 1 17 28 1 18 21 1 28 18 -2 19 22 2 20 27 1 21 22 1 24 28 1 25 26 1 26 27 1 27 28 1', '28 31 C:17 21.89 -7.86 C:13 11.99 -11.11 C:15 16.62 -14.27 C:10 16.62 -10.33 O 16.15 -9.33 O 19.16 -7.71 O 18.50 -13.87 O 16.28 -15.19 C:21 21.84 -11.48 C:41 22.54 -10.28 C:33 20.49 -11.17 C:31 13.28 -12.97 C:34 14.26 -13.97 C:74 17.94 -13.42 C:44 14.26 -10.63 C:52 15.93 -12.51 O 18.76 -12.31 O 17.94 -9.81 C:160 21.61 -9.23 C:211 15.63 -10.63 C:165 19.16 -9.09 C:126 20.35 -9.81 C:39 13.28 -11.62 C:76 17.43 -12.51 C:86 15.63 -13.97 C:54 16.62 -12.97 C:61 16.62 -11.62 C:109 17.94 -11.17 1 19 1 23 2 -1 26 3 -2 27 4 -2 5 20 2 6 21 2 24 7 -1 25 8 -2 9 10 1 9 11 1 10 19 1 11 22 1 12 13 1 12 23 1 13 25 1 14 17 1 14 26 1 15 20 1 15 23 1 16 24 1 16 25 1 17 28 1 18 21 1 28 18 -2 19 22 2 20 27 1 21 22 1 24 28 1 25 26 1 26 27 1 27 28 1', 'C22H32O6', 392.232, 'C', 'pm07_372_8', 4943, '', '', '1', 55, NULL, NULL),
(19708, 'isobicyclogermacrenal', '', 'Terpenoids', 'Sesquiterpenoids', 'Biciclogermacranes', '[H][C@@:6]12[CH:5]=[C:4]([CH:15]=O)[CH2:3][CH2:2][CH:1]=[C:10]([CH3:14])[CH2:9][CH2:8][C@:7]1([H])[C@:11]2([CH3:13])[CH3:12]', '[H][C@@]12C=C(C=O)CCC=C(C)CC[C@]1([H])[C@]2(C)C', '[H][C@@:30]12[CH:156]=[C:143]([CH:194]=O)[CH2:24][CH2:28][CH:124]=[C:135]([CH3:17])[CH2:40][CH2:24][C@:38]1([H])[C@:21]2([CH3:29])[CH3:16]', '18 19 H 17.91 -11.11 H 19.18 -13.61 C:14 19.18 -8.16 C:13 16.50 -13.68 C:12 18.30 -14.70 O 14.13 -13.96 C:15 14.09 -12.56 C:1 17.91 -10.36 C:5 16.63 -12.56 C:2 16.63 -9.63 C:3 15.37 -10.36 C:9 20.44 -10.36 C:8 20.44 -11.83 C:10 19.18 -9.63 C:4 15.37 -11.83 C:11 17.91 -13.29 C:6 17.91 -11.83 C:7 19.18 -12.56 17 1 -1 18 2 -1 3 14 1 16 4 -1 16 5 -2 6 7 2 7 15 1 8 10 1 8 14 2 9 15 2 9 17 1 10 11 1 11 15 1 12 13 1 12 14 1 13 18 1 16 17 1 16 18 1 17 18 1', '18 19 H 17.91 -11.11 H 19.18 -13.61 C 19.18 -8.16 C 16.50 -13.68 C 18.30 -14.70 O 14.13 -13.96 C 14.09 -12.56 C 17.91 -10.36 C 16.63 -12.56 C 16.63 -9.63 C 15.37 -10.36 C 20.44 -10.36 C 20.44 -11.83 C 19.18 -9.63 C 15.37 -11.83 C 17.91 -13.29 C 17.91 -11.83 C 19.18 -12.56 17 1 -1 18 2 -1 3 14 1 16 4 -1 16 5 -2 6 7 2 7 15 1 8 10 1 8 14 2 9 15 2 9 17 1 10 11 1 11 15 1 12 13 1 12 14 1 13 18 1 16 17 1 16 18 1 17 18 1', '18 19 H 17.91 -11.11 H 19.18 -13.61 C:17 19.18 -8.16 C:29 16.50 -13.68 C:16 18.30 -14.70 O 14.13 -13.96 C:194 14.09 -12.56 C:124 17.91 -10.36 C:156 16.63 -12.56 C:28 16.63 -9.63 C:24 15.37 -10.36 C:40 20.44 -10.36 C:24 20.44 -11.83 C:135 19.18 -9.63 C:143 15.37 -11.83 C:21 17.91 -13.29 C:30 17.91 -11.83 C:38 19.18 -12.56 17 1 -1 18 2 -1 3 14 1 16 4 -1 16 5 -2 6 7 2 7 15 1 8 10 1 8 14 2 9 15 2 9 17 1 10 11 1 11 15 1 12 13 1 12 14 1 13 18 1 16 17 1 16 18 1 17 18 1', 'C15H22O', 218.176, 'C', 'mrc07_1081_1', 4944, '', '', '1', 55, NULL, NULL),
(19709, 'lepidozenal', '', 'Terpenoids', 'Sesquiterpenoids', 'Biciclogermacranes', '[H][C@@:6]12[CH:5]=[C:4]([CH:15]=O)[CH2:3][CH2:2][CH:1]=[C:10]([CH3:14])[CH2:9][CH2:8][C@@:7]1([H])[C@:11]2([CH3:13])[CH3:12]', '[H][C@@]12C=C(C=O)CCC=C(C)CC[C@@]1([H])[C@]2(C)C', '[H][C@@:35]12[CH:158]=[C:141]([CH:194]=O)[CH2:23][CH2:27][CH:126]=[C:133]([CH3:16])[CH2:40][CH2:24][C@@:38]1([H])[C@:23]2([CH3:21])[CH3:22]', '18 19 H 17.91 -11.11 H 19.18 -13.61 C:14 19.18 -8.16 C:13 16.50 -13.68 C:12 18.30 -14.70 O 14.13 -13.96 C:15 14.09 -12.56 C:1 17.91 -10.36 C:5 16.63 -12.56 C:2 16.63 -9.63 C:3 15.37 -10.36 C:9 20.44 -10.36 C:8 20.44 -11.83 C:10 19.18 -9.63 C:4 15.37 -11.83 C:11 17.91 -13.29 C:6 17.91 -11.83 C:7 19.18 -12.56 17 1 -1 18 2 -2 3 14 1 16 4 -1 16 5 -2 6 7 2 7 15 1 8 10 1 8 14 2 9 15 2 9 17 1 10 11 1 11 15 1 12 13 1 12 14 1 13 18 1 16 17 1 16 18 1 17 18 1', '18 19 H 17.91 -11.11 H 19.18 -13.61 C 19.18 -8.16 C 16.50 -13.68 C 18.30 -14.70 O 14.13 -13.96 C 14.09 -12.56 C 17.91 -10.36 C 16.63 -12.56 C 16.63 -9.63 C 15.37 -10.36 C 20.44 -10.36 C 20.44 -11.83 C 19.18 -9.63 C 15.37 -11.83 C 17.91 -13.29 C 17.91 -11.83 C 19.18 -12.56 17 1 -1 18 2 -2 3 14 1 16 4 -1 16 5 -2 6 7 2 7 15 1 8 10 1 8 14 2 9 15 2 9 17 1 10 11 1 11 15 1 12 13 1 12 14 1 13 18 1 16 17 1 16 18 1 17 18 1', '18 19 H 17.91 -11.11 H 19.18 -13.61 C:16 19.18 -8.16 C:21 16.50 -13.68 C:22 18.30 -14.70 O 14.13 -13.96 C:194 14.09 -12.56 C:126 17.91 -10.36 C:158 16.63 -12.56 C:27 16.63 -9.63 C:23 15.37 -10.36 C:40 20.44 -10.36 C:24 20.44 -11.83 C:133 19.18 -9.63 C:141 15.37 -11.83 C:23 17.91 -13.29 C:35 17.91 -11.83 C:38 19.18 -12.56 17 1 -1 18 2 -2 3 14 1 16 4 -1 16 5 -2 6 7 2 7 15 1 8 10 1 8 14 2 9 15 2 9 17 1 10 11 1 11 15 1 12 13 1 12 14 1 13 18 1 16 17 1 16 18 1 17 18 1', 'C15H22O', 218.176, 'C', 'mrc07_1081_2', 4944, '', '', '1', 55, NULL, NULL),
(19710, '', '3,5,6-Tribromo-1H-indole', 'Alkaloids', 'Indols', '', 'Br[c:6]2[cH:7][c:8]1[nH][cH:2][c:3](Br)[c:9]1[cH:4][c:5]2Br', 'Brc2cc1ncc(Br)c1cc2Br', 'Br[c:119]2[cH:116][c:135]1[nH][cH:125][c:91](Br)[c:128]1[cH:124][c:116]2Br', '12 13 Br 14.36 -13.35 Br 14.36 -10.55 Br 19.77 -9.49 C:2 20.15 -11.95 C:7 16.78 -13.35 C:4 16.78 -10.55 N 19.33 -13.08 C:6 15.57 -12.65 C:5 15.57 -11.25 C:3 19.33 -10.82 C:8 18.00 -12.65 C:9 18.00 -11.25 1 8 1 2 9 1 3 10 1 4 7 1 4 10 2 5 8 2 5 11 1 6 9 2 6 12 1 7 11 1 8 9 1 10 12 1 11 12 2', '12 13 Br 14.36 -13.35 Br 14.36 -10.55 Br 19.77 -9.49 C 20.15 -11.95 C 16.78 -13.35 C 16.78 -10.55 N 19.33 -13.08 C 15.57 -12.65 C 15.57 -11.25 C 19.33 -10.82 C 18.00 -12.65 C 18.00 -11.25 1 8 1 2 9 1 3 10 1 4 7 1 4 10 2 5 8 2 5 11 1 6 9 2 6 12 1 7 11 1 8 9 1 10 12 1 11 12 2', '12 13 Br 14.36 -13.35 Br 14.36 -10.55 Br 19.77 -9.49 C:125 20.15 -11.95 C:116 16.78 -13.35 C:124 16.78 -10.55 N 19.33 -13.08 C:119 15.57 -12.65 C:116 15.57 -11.25 C:91 19.33 -10.82 C:135 18.00 -12.65 C:128 18.00 -11.25 1 8 1 2 9 1 3 10 1 4 7 1 4 10 2 5 8 2 5 11 1 6 9 2 6 12 1 7 11 1 8 9 1 10 12 1 11 12 2', 'C8H3Br3N', 352.804, 'C', 'hca07_385_1', 4945, '', '', '1', 55, NULL, NULL),
(19711, '', '3,5,6-Tribromo-1-methyl-1H-indole', 'Alkaloids', 'Indols', '', '[CH3:1001]n2[cH:2][c:3](Br)[c:9]1[cH:4][c:5](Br)[c:6](Br)[cH:7][c:8]12', 'Cn2cc(Br)c1cc(Br)c(Br)cc12', '[CH3:33]n2[cH:130][c:89](Br)[c:128]1[cH:124][c:116](Br)[c:118](Br)[cH:114][c:136]12', '13 14 C:1001 19.77 -13.86 Br 14.37 -9.99 Br 14.37 -12.79 Br 19.77 -8.93 C:4 16.79 -9.99 C:7 16.79 -12.79 C:2 20.16 -11.39 C:5 15.58 -10.69 C:6 15.58 -12.09 C:3 19.34 -10.26 C:9 18.01 -10.69 C:8 18.01 -12.09 N 19.34 -12.52 1 13 1 2 8 1 3 9 1 4 10 1 5 8 2 5 11 1 6 9 2 6 12 1 7 10 2 7 13 1 8 9 1 10 11 1 11 12 2 12 13 1', '13 14 C 19.77 -13.86 Br 14.37 -9.99 Br 14.37 -12.79 Br 19.77 -8.93 C 16.79 -9.99 C 16.79 -12.79 C 20.16 -11.39 C 15.58 -10.69 C 15.58 -12.09 C 19.34 -10.26 C 18.01 -10.69 C 18.01 -12.09 N 19.34 -12.52 1 13 1 2 8 1 3 9 1 4 10 1 5 8 2 5 11 1 6 9 2 6 12 1 7 10 2 7 13 1 8 9 1 10 11 1 11 12 2 12 13 1', '13 14 C:33 19.77 -13.86 Br 14.37 -9.99 Br 14.37 -12.79 Br 19.77 -8.93 C:124 16.79 -9.99 C:114 16.79 -12.79 C:130 20.16 -11.39 C:116 15.58 -10.69 C:118 15.58 -12.09 C:89 19.34 -10.26 C:128 18.01 -10.69 C:136 18.01 -12.09 N 19.34 -12.52 1 13 1 2 8 1 3 9 1 4 10 1 5 8 2 5 11 1 6 9 2 6 12 1 7 10 2 7 13 1 8 9 1 10 11 1 11 12 2 12 13 1', 'C9H6Br3N', 367.815, 'C', 'hca07_385_2', 4945, '', '', '1', 55, NULL, NULL),
(19712, '', '2,3,6-Tribromo-1H-indole', 'Alkaloids', 'Indols', '', 'Br[c:6]2[cH:5][cH:4][c:9]1[c:3](Br)[c:2](Br)[nH][c:8]1[cH:7]2', 'Brc2ccc1c(Br)c(Br)nc1c2', 'Br[c:117]2[cH:125][cH:120][c:127]1[c:95](Br)[c:111](Br)[nH][c:136]1[cH:114]2', '12 13 Br 13.64 -13.35 Br 20.82 -11.94 Br 19.03 -9.48 C:5 14.84 -11.24 C:4 16.05 -10.54 C:7 16.05 -13.35 N 18.60 -13.08 C:6 14.84 -12.64 C:2 19.42 -11.94 C:3 18.60 -10.81 C:8 17.27 -12.64 C:9 17.27 -11.24 1 8 1 2 9 1 3 10 1 4 5 2 4 8 1 5 12 1 6 8 2 6 11 1 7 9 1 7 11 1 9 10 2 10 12 1 11 12 2', '12 13 Br 13.64 -13.35 Br 20.82 -11.94 Br 19.03 -9.48 C 14.84 -11.24 C 16.05 -10.54 C 16.05 -13.35 N 18.60 -13.08 C 14.84 -12.64 C 19.42 -11.94 C 18.60 -10.81 C 17.27 -12.64 C 17.27 -11.24 1 8 1 2 9 1 3 10 1 4 5 2 4 8 1 5 12 1 6 8 2 6 11 1 7 9 1 7 11 1 9 10 2 10 12 1 11 12 2', '12 13 Br 13.64 -13.35 Br 20.82 -11.94 Br 19.03 -9.48 C:125 14.84 -11.24 C:120 16.05 -10.54 C:114 16.05 -13.35 N 18.60 -13.08 C:117 14.84 -12.64 C:111 19.42 -11.94 C:95 18.60 -10.81 C:136 17.27 -12.64 C:127 17.27 -11.24 1 8 1 2 9 1 3 10 1 4 5 2 4 8 1 5 12 1 6 8 2 6 11 1 7 9 1 7 11 1 9 10 2 10 12 1 11 12 2', 'C8H3Br3N', 352.804, 'C', 'hca07_385_3', 4945, '', '', '1', 55, NULL, NULL),
(19713, '', '(10_)-10-Hydroxyaristolan-9-one', 'Terpenoids', 'Sesquiterpenoids', 'Aristolanes', '[CH3:15][C@@H:4]2[CH2:3][CH2:2][CH2:1][C@:10]3(O)[C:9](=O)[CH2:8][C@@H:7]1[C@@H:6]([C:11]1([CH3:12])[CH3:13])[C@@:5]23[CH3:14]', 'C[C@@H]2CCC[C@]3(O)C(=O)C[C@@H]1[C@@H](C1(C)C)[C@@]23C', '[CH3:17][C@@H:35]2[CH2:29][CH2:23][CH2:30][C@:9999]3(O)[C:216](=O)[CH2:35][C@@H:23]1[C@@H:29]([C:21]1([CH3:17])[CH3:31])[C@@:47]23[CH3:18]', '17 19 C:15 15.41 -13.90 C:12 20.25 -13.90 C:13 19.04 -14.57 C:14 16.62 -13.20 O 17.83 -8.29 O 16.62 -8.98 C:2 14.19 -10.38 C:3 14.19 -11.80 C:1 15.41 -9.69 C:8 19.04 -10.38 C:9 17.83 -9.69 C:4 15.41 -12.51 C:7 19.04 -11.80 C:6 17.83 -12.51 C:11 19.04 -13.20 C:5 16.62 -11.80 C:10 16.62 -10.38 12 1 -2 2 15 1 3 15 1 16 4 -2 5 11 2 17 6 -1 7 8 1 7 9 1 8 12 1 9 17 1 10 11 1 10 13 1 11 17 1 12 16 1 13 14 1 13 15 -1 14 15 -1 14 16 1 16 17 1', '17 19 C 15.41 -13.90 C 20.25 -13.90 C 19.04 -14.57 C 16.62 -13.20 O 17.83 -8.29 O 16.62 -8.98 C 14.19 -10.38 C 14.19 -11.80 C 15.41 -9.69 C 19.04 -10.38 C 17.83 -9.69 C 15.41 -12.51 C 19.04 -11.80 C 17.83 -12.51 C 19.04 -13.20 C 16.62 -11.80 C 16.62 -10.38 12 1 -2 2 15 1 3 15 1 16 4 -2 5 11 2 17 6 -1 7 8 1 7 9 1 8 12 1 9 17 1 10 11 1 10 13 1 11 17 1 12 16 1 13 14 1 13 15 -1 14 15 -1 14 16 1 16 17 1', '17 19 C:17 15.41 -13.90 C:17 20.25 -13.90 C:31 19.04 -14.57 C:18 16.62 -13.20 O 17.83 -8.29 O 16.62 -8.98 C:23 14.19 -10.38 C:29 14.19 -11.80 C:30 15.41 -9.69 C:35 19.04 -10.38 C:216 17.83 -9.69 C:35 15.41 -12.51 C:23 19.04 -11.80 C:29 17.83 -12.51 C:21 19.04 -13.20 C:47 16.62 -11.80 C 16.62 -10.38 12 1 -2 2 15 1 3 15 1 16 4 -2 5 11 2 17 6 -1 7 8 1 7 9 1 8 12 1 9 17 1 10 11 1 10 13 1 11 17 1 12 16 1 13 14 1 13 15 -1 14 15 -1 14 16 1 16 17 1', 'C15H24O2', 236.159, 'C', 'hca07_385_4', 4945, '', '', '1', 55, NULL, NULL),
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(19729, 'Rumphellatin A', '', 'Terpenoids', 'Sesquiterpenoids', 'Caryophyllanes', '[H][C@@:1]23[CH2:2][CH2:3][C@@:4]([CH3:14])(Cl)[C@H:5]1[CH2:6][C:7](=O)[C@:8](O)(O1)[C@@:9]2([H])[CH2:10][C@:11]3([CH3:13])[CH3:12]', '[H][C@@]23CC[C@@](C)(Cl)[C@H]1CC(=O)[C@](O)(O1)[C@@]2([H])C[C@]3(C)C', '[H][C@@:49]23[CH2:26][CH2:41][C@@:76]([CH3:29])(Cl)[C@H:84]1[CH2:26][C:33](=O)[C@:110](O)(O1)[C@@:48]2([H])[CH2:36][C@:35]3([CH3:30])[CH3:21]', '20 22 H 16.24 -9.28 H 16.24 -12.59 C:13 14.98 -8.93 C:12 13.41 -10.48 C:14 21.10 -9.53 O 18.66 -14.41 O 16.18 -13.77 Cl 20.24 -8.42 C:3 18.48 -9.04 C:2 17.13 -9.28 C:6 19.71 -12.29 C:10 14.76 -11.73 O 18.48 -11.28 C:7 18.48 -12.99 C:5 20.19 -10.97 C:11 14.76 -10.27 C:4 19.71 -9.71 C:1 16.24 -10.27 C:9 16.24 -11.73 C:8 17.13 -12.74 18 1 -1 19 2 -2 16 3 -1 16 4 -2 17 5 -2 6 14 2 20 7 -2 17 8 -1 9 10 1 9 17 1 10 18 1 11 14 1 11 15 1 12 16 1 12 19 1 15 13 -1 13 20 1 14 20 1 15 17 1 16 18 1 18 19 1 19 20 1', '20 22 H 16.24 -9.28 H 16.24 -12.59 C 14.98 -8.93 C 13.41 -10.48 C 21.10 -9.53 O 18.66 -14.41 O 16.18 -13.77 Cl 20.24 -8.42 C 18.48 -9.04 C 17.13 -9.28 C 19.71 -12.29 C 14.76 -11.73 O 18.48 -11.28 C 18.48 -12.99 C 20.19 -10.97 C 14.76 -10.27 C 19.71 -9.71 C 16.24 -10.27 C 16.24 -11.73 C 17.13 -12.74 18 1 -1 19 2 -2 16 3 -1 16 4 -2 17 5 -2 6 14 2 20 7 -2 17 8 -1 9 10 1 9 17 1 10 18 1 11 14 1 11 15 1 12 16 1 12 19 1 15 13 -1 13 20 1 14 20 1 15 17 1 16 18 1 18 19 1 19 20 1', '20 22 H 16.24 -9.28 H 16.24 -12.59 C:30 14.98 -8.93 C:21 13.41 -10.48 C:29 21.10 -9.53 O 18.66 -14.41 O 16.18 -13.77 Cl 20.24 -8.42 C:41 18.48 -9.04 C:26 17.13 -9.28 C:26 19.71 -12.29 C:36 14.76 -11.73 O 18.48 -11.28 C:33 18.48 -12.99 C:84 20.19 -10.97 C:35 14.76 -10.27 C:76 19.71 -9.71 C:49 16.24 -10.27 C:48 16.24 -11.73 C:110 17.13 -12.74 18 1 -1 19 2 -2 16 3 -1 16 4 -2 17 5 -2 6 14 2 20 7 -2 17 8 -1 9 10 1 9 17 1 10 18 1 11 14 1 11 15 1 12 16 1 12 19 1 15 13 -1 13 20 1 14 20 1 15 17 1 16 18 1 18 19 1 19 20 1', 'C14H21ClO3', 272.617, 'C', 'ttl07_3987_1', 4952, '1', '', '1', 55, NULL, NULL),
(19730, '', '4-hydroxy-4,7-dimethyl-1-tetralone', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH3:15][c:3]1[cH:2][cH:1][c:6]2[c:5]([cH:4]1)[C:10](=O)[CH2:9][CH2:8][C@@:7]2([CH3:14])O', 'Cc1ccc2c(c1)C(=O)CC[C@@]2(C)O', '[CH3:21][c:138]1[cH:135][cH:127][c:147]2[c:130]([cH:125]1)[C:197](=O)[CH2:36][CH2:38][C@@:70]2([CH3:29])O', '14 15 C:15 14.21 -12.70 C:14 19.76 -8.70 O 19.06 -14.10 O 18.36 -8.70 C:2 15.42 -10.60 C:1 16.63 -9.90 C:4 16.63 -12.70 C:9 20.29 -12.00 C:8 20.29 -10.60 C:10 19.06 -12.70 C:3 15.42 -12.00 C:5 17.84 -12.00 C:6 17.84 -10.60 C:7 19.06 -9.90 1 11 1 14 2 -1 3 10 2 14 4 -2 5 6 2 5 11 1 6 13 1 7 11 2 7 12 1 8 9 1 8 10 1 9 14 1 10 12 1 12 13 2 13 14 1', '14 15 C 14.21 -12.70 C 19.76 -8.70 O 19.06 -14.10 O 18.36 -8.70 C 15.42 -10.60 C 16.63 -9.90 C 16.63 -12.70 C 20.29 -12.00 C 20.29 -10.60 C 19.06 -12.70 C 15.42 -12.00 C 17.84 -12.00 C 17.84 -10.60 C 19.06 -9.90 1 11 1 14 2 -1 3 10 2 14 4 -2 5 6 2 5 11 1 6 13 1 7 11 2 7 12 1 8 9 1 8 10 1 9 14 1 10 12 1 12 13 2 13 14 1', '14 15 C:21 14.21 -12.70 C:29 19.76 -8.70 O 19.06 -14.10 O 18.36 -8.70 C:135 15.42 -10.60 C:127 16.63 -9.90 C:125 16.63 -12.70 C:36 20.29 -12.00 C:38 20.29 -10.60 C:197 19.06 -12.70 C:138 15.42 -12.00 C:130 17.84 -12.00 C:147 17.84 -10.60 C:70 19.06 -9.90 1 11 1 14 2 -1 3 10 2 14 4 -2 5 6 2 5 11 1 6 13 1 7 11 2 7 12 1 8 9 1 8 10 1 9 14 1 10 12 1 12 13 2 13 14 1', 'C12H14O2', 190.127, 'C', 'bse06_365_1', 4914, '', '5', '1', 55, NULL, NULL),
(19731, 'Baccharisketone', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[CH3:11][C:10](=O)[CH2:9][CH2:8][CH:7]([c:6]1[cH:1][cH:2][c:3]([CH3:15])[cH:4][cH:5]1)[CH:12]([CH3:14])[CH3:13]', 'CC(=O)CCC(c1ccc(C)cc1)C(C)C', '[CH3:30][C:209](=O)[CH2:42][CH2:27][CH:52]([c:141]1[cH:128][cH:129][c:136]([CH3:21])[cH:129][cH:128]1)[CH:34]([CH3:21])[CH3:21]', '16 16 C:11 22.12 -11.09 C:15 12.42 -13.89 C:14 16.06 -8.99 C:13 18.48 -8.99 O 20.91 -13.19 C:2 13.63 -11.79 C:4 14.84 -13.89 C:1 14.84 -11.09 C:5 16.06 -13.19 C:9 19.69 -11.09 C:8 18.48 -11.79 C:10 20.91 -11.79 C:3 13.63 -13.19 C:6 16.06 -11.79 C:12 17.27 -9.69 C:7 17.27 -11.09 1 12 1 2 13 1 3 15 1 4 15 1 5 12 2 6 8 2 6 13 1 7 9 1 7 13 2 8 14 1 9 14 2 10 11 1 10 12 1 11 16 1 14 16 1 15 16 1', '16 16 C 22.12 -11.09 C 12.42 -13.89 C 16.06 -8.99 C 18.48 -8.99 O 20.91 -13.19 C 13.63 -11.79 C 14.84 -13.89 C 14.84 -11.09 C 16.06 -13.19 C 19.69 -11.09 C 18.48 -11.79 C 20.91 -11.79 C 13.63 -13.19 C 16.06 -11.79 C 17.27 -9.69 C 17.27 -11.09 1 12 1 2 13 1 3 15 1 4 15 1 5 12 2 6 8 2 6 13 1 7 9 1 7 13 2 8 14 1 9 14 2 10 11 1 10 12 1 11 16 1 14 16 1 15 16 1', '16 16 C:30 22.12 -11.09 C:21 12.42 -13.89 C:21 16.06 -8.99 C:21 18.48 -8.99 O 20.91 -13.19 C:129 13.63 -11.79 C:129 14.84 -13.89 C:128 14.84 -11.09 C:128 16.06 -13.19 C:42 19.69 -11.09 C:27 18.48 -11.79 C:209 20.91 -11.79 C:136 13.63 -13.19 C:141 16.06 -11.79 C:34 17.27 -9.69 C:52 17.27 -11.09 1 12 1 2 13 1 3 15 1 4 15 1 5 12 2 6 8 2 6 13 1 7 9 1 7 13 2 8 14 1 9 14 2 10 11 1 10 12 1 11 16 1 14 16 1 15 16 1', 'C15H22O', 218.16, 'C', 'cpb06_1465_1', 4916, '', '', '1', 55, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(19732, 'Witharifeen', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:22]16[CH2:23][C@@:24]([CH3:28])(O[CH2:21][C@@:20]1([H])[C@@:17]5([H])[CH2:16][CH2:15][C@@:14]4([H])[C@:8]3([H])[CH2:7][CH:6]=[C:5]2[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[C@H:11](O)[C@@H:12](O)[C@@:13]45[CH3:18])[C:25](=[CH2:27])[C:26](=O)O6', '[H][C@@]16C[C@@](C)(OC[C@@]1([H])[C@@]5([H])CC[C@@]4([H])[C@]3([H])CC=C2CC=CC(=O)[C@]2(C)[C@@]3([H])[C@H](O)[C@@H](O)[C@@]45C)C(=C)C(=O)O6', '[H][C@@:76]16[CH2:33][C@@:70]([CH3:26])(O[CH2:61][C@@:40]1([H])[C@@:48]5([H])[CH2:26][CH2:24][C@@:56]4([H])[C@:35]3([H])[CH2:30][CH:125]=[C:136]2[CH2:34][CH:145]=[CH:127][C:205](=O)[C@:50]2([CH3:19])[C@@:37]3([H])[C@H:75](O)[C@@H:76](O)[C@@:46]45[CH3:13])[C:139](=[CH2:130])[C:165](=O)O6', '40 45 H 21.60 -11.29 H 16.57 -13.61 H 19.70 -9.87 H 17.87 -15.01 H 20.14 -12.43 H 15.31 -15.01 C:27 20.95 -5.91 C:28 18.47 -6.17 C:19 13.99 -13.23 C:18 17.87 -11.10 O 12.76 -12.56 O 22.94 -7.48 O 14.09 -11.83 O 16.57 -10.40 C:3 11.51 -16.19 C:2 11.51 -14.72 C:6 15.31 -16.97 C:4 12.76 -16.97 C:7 16.57 -16.19 C:15 19.17 -14.38 C:16 20.01 -13.23 C:21 18.47 -9.87 C:23 20.54 -8.91 O 18.33 -8.50 O 21.84 -9.53 C:25 20.54 -7.25 C:1 12.76 -13.96 C:26 21.71 -8.12 C:5 13.99 -16.19 C:11 15.31 -12.53 C:12 16.57 -11.79 C:22 20.95 -10.64 C:8 16.57 -14.72 C:20 19.56 -10.78 C:14 17.87 -13.96 C:17 19.17 -12.08 C:24 19.17 -7.40 C:9 15.31 -13.96 C:10 13.99 -14.72 C:13 17.87 -12.53 32 1 -2 33 2 -1 34 3 -1 35 4 -2 36 5 -2 38 6 -2 7 26 2 37 8 -2 39 9 -1 40 10 -1 11 27 2 12 28 2 30 13 -2 31 14 -1 15 16 2 15 18 1 16 27 1 17 19 1 17 29 2 18 29 1 19 33 1 20 21 1 20 35 1 21 36 1 22 24 1 22 34 1 23 32 1 23 37 1 24 37 1 25 28 1 25 32 1 26 28 1 26 37 1 27 39 1 29 39 1 30 31 1 30 38 1 31 40 1 32 34 1 33 35 1 33 38 1 34 36 1 35 40 1 36 40 1 38 39 1', '40 45 H 21.60 -11.29 H 16.57 -13.61 H 19.70 -9.87 H 17.87 -15.01 H 20.14 -12.43 H 15.31 -15.01 C 20.95 -5.91 C 18.47 -6.17 C 13.99 -13.23 C 17.87 -11.10 O 12.76 -12.56 O 22.94 -7.48 O 14.09 -11.83 O 16.57 -10.40 C 11.51 -16.19 C 11.51 -14.72 C 15.31 -16.97 C 12.76 -16.97 C 16.57 -16.19 C 19.17 -14.38 C 20.01 -13.23 C 18.47 -9.87 C 20.54 -8.91 O 18.33 -8.50 O 21.84 -9.53 C 20.54 -7.25 C 12.76 -13.96 C 21.71 -8.12 C 13.99 -16.19 C 15.31 -12.53 C 16.57 -11.79 C 20.95 -10.64 C 16.57 -14.72 C 19.56 -10.78 C 17.87 -13.96 C 19.17 -12.08 C 19.17 -7.40 C 15.31 -13.96 C 13.99 -14.72 C 17.87 -12.53 32 1 -2 33 2 -1 34 3 -1 35 4 -2 36 5 -2 38 6 -2 7 26 2 37 8 -2 39 9 -1 40 10 -1 11 27 2 12 28 2 30 13 -2 31 14 -1 15 16 2 15 18 1 16 27 1 17 19 1 17 29 2 18 29 1 19 33 1 20 21 1 20 35 1 21 36 1 22 24 1 22 34 1 23 32 1 23 37 1 24 37 1 25 28 1 25 32 1 26 28 1 26 37 1 27 39 1 29 39 1 30 31 1 30 38 1 31 40 1 32 34 1 33 35 1 33 38 1 34 36 1 35 40 1 36 40 1 38 39 1', '40 45 H 21.60 -11.29 H 16.57 -13.61 H 19.70 -9.87 H 17.87 -15.01 H 20.14 -12.43 H 15.31 -15.01 C:130 20.95 -5.91 C:26 18.47 -6.17 C:19 13.99 -13.23 C:13 17.87 -11.10 O 12.76 -12.56 O 22.94 -7.48 O 14.09 -11.83 O 16.57 -10.40 C:145 11.51 -16.19 C:127 11.51 -14.72 C:125 15.31 -16.97 C:34 12.76 -16.97 C:30 16.57 -16.19 C:24 19.17 -14.38 C:26 20.01 -13.23 C:61 18.47 -9.87 C:33 20.54 -8.91 O 18.33 -8.50 O 21.84 -9.53 C:139 20.54 -7.25 C:205 12.76 -13.96 C:165 21.71 -8.12 C:136 13.99 -16.19 C:75 15.31 -12.53 C:76 16.57 -11.79 C:76 20.95 -10.64 C:35 16.57 -14.72 C:40 19.56 -10.78 C:56 17.87 -13.96 C:48 19.17 -12.08 C:70 19.17 -7.40 C:37 15.31 -13.96 C:50 13.99 -14.72 C:46 17.87 -12.53 32 1 -2 33 2 -1 34 3 -1 35 4 -2 36 5 -2 38 6 -2 7 26 2 37 8 -2 39 9 -1 40 10 -1 11 27 2 12 28 2 30 13 -2 31 14 -1 15 16 2 15 18 1 16 27 1 17 19 1 17 29 2 18 29 1 19 33 1 20 21 1 20 35 1 21 36 1 22 24 1 22 34 1 23 32 1 23 37 1 24 37 1 25 28 1 25 32 1 26 28 1 26 37 1 27 39 1 29 39 1 30 31 1 30 38 1 31 40 1 32 34 1 33 35 1 33 38 1 34 36 1 35 40 1 36 40 1 38 39 1', 'C28H36O6', 468.344, 'C', 'hr05_857_1', 4953, '', '', '1', 34, 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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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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(19765, 'Salpichrolide K', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]36[CH2:7][C@@H:6]1O[C@@:5]12[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12][c:13]5[cH:18][c:17]([C@H:20]([CH3:21])[C@@:22]4(O)[CH2:23][C@@:24]([CH3:28])(O)[C@:25]([CH3:27])(O)[CH2:26]O4)[cH:16][cH:15][c:14]56', '[H][C@@]36C[C@@H]1O[C@@]12CC=CC(=O)[C@]2(C)[C@@]3([H])CCc5cc([C@H](C)[C@@]4(O)C[C@@](C)(O)[C@](C)(O)CO4)ccc56', '[H][C@@:33]36[CH2:31][C@@H:59]1O[C@@:65]12[CH2:34][CH:143]=[CH:129][C:203](=O)[C@:49]2([CH3:15])[C@@:36]3([H])[CH2:25][CH2:30][c:137]5[cH:130][c:139]([C@H:43]([CH3:16])[C@@:99]4(O)[CH2:53][C@@:73]([CH3:23])(O)[C@:72]([CH3:17])(O)[CH2:66]O4)[cH:127][cH:127][c:138]56', '36 41 H 14.80 -10.98 H 13.57 -12.38 C:21 19.70 -7.85 C:27 23.97 -12.56 C:28 22.80 -13.23 C:19 12.29 -10.63 O 11.06 -9.95 O 24.69 -11.35 O 21.40 -13.23 O 20.90 -8.54 C:3 9.82 -13.54 C:2 9.82 -12.08 C:16 18.48 -11.35 C:15 17.28 -12.03 C:18 17.28 -9.25 C:4 11.06 -14.29 C:12 14.80 -9.21 C:11 13.57 -9.95 C:26 23.30 -9.95 C:7 14.80 -13.54 C:23 20.90 -11.35 O 22.10 -9.25 O 12.32 -14.95 C:1 11.06 -11.35 C:17 18.48 -9.95 C:13 16.08 -9.95 C:14 16.08 -11.35 C:20 19.70 -9.25 C:6 13.57 -14.29 C:25 23.30 -11.35 C:24 22.10 -12.03 C:8 14.80 -12.08 C:9 13.57 -11.35 C:22 20.90 -9.95 C:10 12.29 -12.08 C:5 12.29 -13.54 32 1 -1 33 2 -2 28 3 -2 30 4 -2 31 5 -1 35 6 -1 7 24 2 30 8 -1 31 9 -2 34 10 -1 11 12 2 11 16 1 12 24 1 13 14 2 13 25 1 14 27 1 15 25 2 15 26 1 16 36 1 17 18 1 17 26 1 18 33 1 19 22 1 19 30 1 20 29 1 20 32 1 21 31 1 21 34 1 22 34 1 29 23 -2 36 23 -2 24 35 1 25 28 1 26 27 2 27 32 1 28 34 1 29 36 1 30 31 1 32 33 1 33 35 1 35 36 1', '36 41 H 14.80 -10.98 H 13.57 -12.38 C 19.70 -7.85 C 23.97 -12.56 C 22.80 -13.23 C 12.29 -10.63 O 11.06 -9.95 O 24.69 -11.35 O 21.40 -13.23 O 20.90 -8.54 C 9.82 -13.54 C 9.82 -12.08 C 18.48 -11.35 C 17.28 -12.03 C 17.28 -9.25 C 11.06 -14.29 C 14.80 -9.21 C 13.57 -9.95 C 23.30 -9.95 C 14.80 -13.54 C 20.90 -11.35 O 22.10 -9.25 O 12.32 -14.95 C 11.06 -11.35 C 18.48 -9.95 C 16.08 -9.95 C 16.08 -11.35 C 19.70 -9.25 C 13.57 -14.29 C 23.30 -11.35 C 22.10 -12.03 C 14.80 -12.08 C 13.57 -11.35 C 20.90 -9.95 C 12.29 -12.08 C 12.29 -13.54 32 1 -1 33 2 -2 28 3 -2 30 4 -2 31 5 -1 35 6 -1 7 24 2 30 8 -1 31 9 -2 34 10 -1 11 12 2 11 16 1 12 24 1 13 14 2 13 25 1 14 27 1 15 25 2 15 26 1 16 36 1 17 18 1 17 26 1 18 33 1 19 22 1 19 30 1 20 29 1 20 32 1 21 31 1 21 34 1 22 34 1 29 23 -2 36 23 -2 24 35 1 25 28 1 26 27 2 27 32 1 28 34 1 29 36 1 30 31 1 32 33 1 33 35 1 35 36 1', '36 41 H 14.80 -10.98 H 13.57 -12.38 C:16 19.70 -7.85 C:17 23.97 -12.56 C:23 22.80 -13.23 C:15 12.29 -10.63 O 11.06 -9.95 O 24.69 -11.35 O 21.40 -13.23 O 20.90 -8.54 C:143 9.82 -13.54 C:129 9.82 -12.08 C:127 18.48 -11.35 C:127 17.28 -12.03 C:130 17.28 -9.25 C:34 11.06 -14.29 C:30 14.80 -9.21 C:25 13.57 -9.95 C:66 23.30 -9.95 C:31 14.80 -13.54 C:53 20.90 -11.35 O 22.10 -9.25 O 12.32 -14.95 C:203 11.06 -11.35 C:139 18.48 -9.95 C:137 16.08 -9.95 C:138 16.08 -11.35 C:43 19.70 -9.25 C:59 13.57 -14.29 C:72 23.30 -11.35 C:73 22.10 -12.03 C:33 14.80 -12.08 C:36 13.57 -11.35 C:99 20.90 -9.95 C:49 12.29 -12.08 C:65 12.29 -13.54 32 1 -1 33 2 -2 28 3 -2 30 4 -2 31 5 -1 35 6 -1 7 24 2 30 8 -1 31 9 -2 34 10 -1 11 12 2 11 16 1 12 24 1 13 14 2 13 25 1 14 27 1 15 25 2 15 26 1 16 36 1 17 18 1 17 26 1 18 33 1 19 22 1 19 30 1 20 29 1 20 32 1 21 31 1 21 34 1 22 34 1 29 23 -2 36 23 -2 24 35 1 25 28 1 26 27 2 27 32 1 28 34 1 29 36 1 30 31 1 32 33 1 33 35 1 35 36 1', 'C28H36O6', 468.312, 'C', 'np01_783_5', 4960, '', '', '1', 34, 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
(19766, '(26S)-Salpichrolide A', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]25[CH2:7][C@@H:6](O)[C@@:5]1(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][c:13]4[cH:18][c:17]([C@H:20]([CH3:21])[C@@:22]3(O)[CH2:23][C@@:24]([CH3:28])(O)[C@:25]([CH3:27])(O)[C@@H:26](O)O3)[cH:16][cH:15][c:14]45', '[H][C@@]25C[C@@H](O)[C@@]1(O)CC=CC(=O)[C@]1(C)[C@@]2([H])CCc4cc([C@H](C)[C@@]3(O)C[C@@](C)(O)[C@](C)(O)[C@@H](O)O3)ccc45', '[H][C@@:32]25[CH2:34][C@@H:74](O)[C@@:76]1(O)[CH2:35][CH:142]=[CH:128][C:203](=O)[C@:52]1([CH3:14])[C@@:38]2([H])[CH2:26][CH2:31][c:138]4[cH:128][c:141]([C@H:44]([CH3:18])[C@@:71]3(O)[CH2:40][C@@:74]([CH3:24])(O)[C@:76]([CH3:21])(O)[C@@H:97](O)O3)[cH:125][cH:125][c:137]45', '38 42 H 14.77 -10.61 H 13.54 -12.01 C:21 19.69 -7.48 C:28 22.79 -12.86 C:27 23.96 -12.19 C:19 12.26 -10.26 O 11.03 -9.58 O 13.58 -15.32 O 24.50 -8.88 O 21.39 -12.86 O 24.68 -10.98 O 20.89 -8.17 O 12.26 -14.57 C:3 9.79 -13.17 C:2 9.79 -11.71 C:16 18.47 -10.98 C:15 17.26 -11.66 C:18 17.26 -8.88 C:4 11.03 -13.92 C:12 14.77 -8.84 C:11 13.54 -9.58 C:7 14.77 -13.17 C:23 20.89 -10.98 O 22.09 -8.88 C:1 11.03 -10.98 C:17 18.47 -9.58 C:13 16.05 -9.58 C:14 16.05 -10.98 C:20 19.69 -8.88 C:6 13.54 -13.92 C:26 23.29 -9.58 C:24 22.09 -11.66 C:25 23.29 -10.98 C:8 14.77 -11.71 C:9 13.54 -10.98 C:22 20.89 -9.58 C:10 12.26 -11.71 C:5 12.26 -13.17 34 1 -1 35 2 -2 29 3 -2 32 4 -1 33 5 -2 37 6 -1 7 25 2 30 8 -1 31 9 -2 32 10 -2 33 11 -1 36 12 -1 38 13 -2 14 15 2 14 19 1 15 25 1 16 17 2 16 26 1 17 28 1 18 26 2 18 27 1 19 38 1 20 21 1 20 27 1 21 35 1 22 30 1 22 34 1 23 32 1 23 36 1 24 31 1 24 36 1 25 37 1 26 29 1 27 28 2 28 34 1 29 36 1 30 38 1 31 33 1 32 33 1 34 35 1 35 37 1 37 38 1', '38 42 H 14.77 -10.61 H 13.54 -12.01 C 19.69 -7.48 C 22.79 -12.86 C 23.96 -12.19 C 12.26 -10.26 O 11.03 -9.58 O 13.58 -15.32 O 24.50 -8.88 O 21.39 -12.86 O 24.68 -10.98 O 20.89 -8.17 O 12.26 -14.57 C 9.79 -13.17 C 9.79 -11.71 C 18.47 -10.98 C 17.26 -11.66 C 17.26 -8.88 C 11.03 -13.92 C 14.77 -8.84 C 13.54 -9.58 C 14.77 -13.17 C 20.89 -10.98 O 22.09 -8.88 C 11.03 -10.98 C 18.47 -9.58 C 16.05 -9.58 C 16.05 -10.98 C 19.69 -8.88 C 13.54 -13.92 C 23.29 -9.58 C 22.09 -11.66 C 23.29 -10.98 C 14.77 -11.71 C 13.54 -10.98 C 20.89 -9.58 C 12.26 -11.71 C 12.26 -13.17 34 1 -1 35 2 -2 29 3 -2 32 4 -1 33 5 -2 37 6 -1 7 25 2 30 8 -1 31 9 -2 32 10 -2 33 11 -1 36 12 -1 38 13 -2 14 15 2 14 19 1 15 25 1 16 17 2 16 26 1 17 28 1 18 26 2 18 27 1 19 38 1 20 21 1 20 27 1 21 35 1 22 30 1 22 34 1 23 32 1 23 36 1 24 31 1 24 36 1 25 37 1 26 29 1 27 28 2 28 34 1 29 36 1 30 38 1 31 33 1 32 33 1 34 35 1 35 37 1 37 38 1', '38 42 H 14.77 -10.61 H 13.54 -12.01 C:18 19.69 -7.48 C:24 22.79 -12.86 C:21 23.96 -12.19 C:14 12.26 -10.26 O 11.03 -9.58 O 13.58 -15.32 O 24.50 -8.88 O 21.39 -12.86 O 24.68 -10.98 O 20.89 -8.17 O 12.26 -14.57 C:142 9.79 -13.17 C:128 9.79 -11.71 C:125 18.47 -10.98 C:125 17.26 -11.66 C:128 17.26 -8.88 C:35 11.03 -13.92 C:31 14.77 -8.84 C:26 13.54 -9.58 C:34 14.77 -13.17 C:40 20.89 -10.98 O 22.09 -8.88 C:203 11.03 -10.98 C:141 18.47 -9.58 C:138 16.05 -9.58 C:137 16.05 -10.98 C:44 19.69 -8.88 C:74 13.54 -13.92 C:97 23.29 -9.58 C:74 22.09 -11.66 C:76 23.29 -10.98 C:32 14.77 -11.71 C:38 13.54 -10.98 C:71 20.89 -9.58 C:52 12.26 -11.71 C:76 12.26 -13.17 34 1 -1 35 2 -2 29 3 -2 32 4 -1 33 5 -2 37 6 -1 7 25 2 30 8 -1 31 9 -2 32 10 -2 33 11 -1 36 12 -1 38 13 -2 14 15 2 14 19 1 15 25 1 16 17 2 16 26 1 17 28 1 18 26 2 18 27 1 19 38 1 20 21 1 20 27 1 21 35 1 22 30 1 22 34 1 23 32 1 23 36 1 24 31 1 24 36 1 25 37 1 26 29 1 27 28 2 28 34 1 29 36 1 30 38 1 31 33 1 32 33 1 34 35 1 35 37 1 37 38 1', 'C28H38O8', 502.311, 'C', 'np01_783_6a_26S', 4960, '', '', '1', 34, NULL, NULL),
(19767, '(26R)-Salpichrolide A', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]25[CH2:7][C@@H:6](O)[C@@:5]1(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][CH2:12][c:13]4[cH:18][c:17]([C@H:20]([CH3:21])[C@@:22]3(O)[CH2:23][C@@:24]([CH3:28])(O)[C@:25]([CH3:27])(O)[C@H:26](O)O3)[cH:16][cH:15][c:14]45', '[H][C@@]25C[C@@H](O)[C@@]1(O)CC=CC(=O)[C@]1(C)[C@@]2([H])CCc4cc([C@H](C)[C@@]3(O)C[C@@](C)(O)[C@](C)(O)[C@H](O)O3)ccc45', '[H][C@@:32]25[CH2:34][C@@H:74](O)[C@@:76]1(O)[CH2:35][CH:142]=[CH:128][C:203](=O)[C@:52]1([CH3:14])[C@@:38]2([H])[CH2:26][CH2:31][c:138]4[cH:128][c:141]([C@H:44]([CH3:17])[C@@:76]3(O)[CH2:40][C@@:74]([CH3:22])(O)[C@:73]([CH3:14])(O)[C@H:96](O)O3)[cH:125][cH:125][c:137]45', '38 42 H 14.77 -10.61 H 13.54 -12.01 C:21 19.68 -7.48 C:28 22.78 -12.86 C:27 23.95 -12.19 C:19 12.26 -10.26 O 11.03 -9.58 O 13.58 -15.32 O 24.49 -8.88 O 21.38 -12.86 O 24.67 -10.98 O 20.88 -8.17 O 12.26 -14.57 C:3 9.79 -13.17 C:2 9.79 -11.71 C:16 18.46 -10.98 C:15 17.25 -11.66 C:18 17.25 -8.88 C:4 11.03 -13.92 C:12 14.77 -8.84 C:11 13.54 -9.58 C:7 14.77 -13.17 C:23 20.88 -10.98 O 22.08 -8.88 C:1 11.03 -10.98 C:17 18.46 -9.58 C:13 16.05 -9.58 C:14 16.05 -10.98 C:20 19.68 -8.88 C:6 13.54 -13.92 C:26 23.28 -9.58 C:24 22.08 -11.66 C:25 23.28 -10.98 C:8 14.77 -11.71 C:9 13.54 -10.98 C:22 20.88 -9.58 C:10 12.26 -11.71 C:5 12.26 -13.17 34 1 -1 35 2 -2 29 3 -2 32 4 -1 33 5 -2 37 6 -1 7 25 2 30 8 -1 31 9 -1 32 10 -2 33 11 -1 36 12 -1 38 13 -2 14 15 2 14 19 1 15 25 1 16 17 2 16 26 1 17 28 1 18 26 2 18 27 1 19 38 1 20 21 1 20 27 1 21 35 1 22 30 1 22 34 1 23 32 1 23 36 1 24 31 1 24 36 1 25 37 1 26 29 1 27 28 2 28 34 1 29 36 1 30 38 1 31 33 1 32 33 1 34 35 1 35 37 1 37 38 1', '38 42 H 14.77 -10.61 H 13.54 -12.01 C 19.68 -7.48 C 22.78 -12.86 C 23.95 -12.19 C 12.26 -10.26 O 11.03 -9.58 O 13.58 -15.32 O 24.49 -8.88 O 21.38 -12.86 O 24.67 -10.98 O 20.88 -8.17 O 12.26 -14.57 C 9.79 -13.17 C 9.79 -11.71 C 18.46 -10.98 C 17.25 -11.66 C 17.25 -8.88 C 11.03 -13.92 C 14.77 -8.84 C 13.54 -9.58 C 14.77 -13.17 C 20.88 -10.98 O 22.08 -8.88 C 11.03 -10.98 C 18.46 -9.58 C 16.05 -9.58 C 16.05 -10.98 C 19.68 -8.88 C 13.54 -13.92 C 23.28 -9.58 C 22.08 -11.66 C 23.28 -10.98 C 14.77 -11.71 C 13.54 -10.98 C 20.88 -9.58 C 12.26 -11.71 C 12.26 -13.17 34 1 -1 35 2 -2 29 3 -2 32 4 -1 33 5 -2 37 6 -1 7 25 2 30 8 -1 31 9 -1 32 10 -2 33 11 -1 36 12 -1 38 13 -2 14 15 2 14 19 1 15 25 1 16 17 2 16 26 1 17 28 1 18 26 2 18 27 1 19 38 1 20 21 1 20 27 1 21 35 1 22 30 1 22 34 1 23 32 1 23 36 1 24 31 1 24 36 1 25 37 1 26 29 1 27 28 2 28 34 1 29 36 1 30 38 1 31 33 1 32 33 1 34 35 1 35 37 1 37 38 1', '38 42 H 14.77 -10.61 H 13.54 -12.01 C:17 19.68 -7.48 C:22 22.78 -12.86 C:14 23.95 -12.19 C:14 12.26 -10.26 O 11.03 -9.58 O 13.58 -15.32 O 24.49 -8.88 O 21.38 -12.86 O 24.67 -10.98 O 20.88 -8.17 O 12.26 -14.57 C:142 9.79 -13.17 C:128 9.79 -11.71 C:125 18.46 -10.98 C:125 17.25 -11.66 C:128 17.25 -8.88 C:35 11.03 -13.92 C:31 14.77 -8.84 C:26 13.54 -9.58 C:34 14.77 -13.17 C:40 20.88 -10.98 O 22.08 -8.88 C:203 11.03 -10.98 C:141 18.46 -9.58 C:138 16.05 -9.58 C:137 16.05 -10.98 C:44 19.68 -8.88 C:74 13.54 -13.92 C:96 23.28 -9.58 C:74 22.08 -11.66 C:73 23.28 -10.98 C:32 14.77 -11.71 C:38 13.54 -10.98 C:76 20.88 -9.58 C:52 12.26 -11.71 C:76 12.26 -13.17 34 1 -1 35 2 -2 29 3 -2 32 4 -1 33 5 -2 37 6 -1 7 25 2 30 8 -1 31 9 -1 32 10 -2 33 11 -1 36 12 -1 38 13 -2 14 15 2 14 19 1 15 25 1 16 17 2 16 26 1 17 28 1 18 26 2 18 27 1 19 38 1 20 21 1 20 27 1 21 35 1 22 30 1 22 34 1 23 32 1 23 36 1 24 31 1 24 36 1 25 37 1 26 29 1 27 28 2 28 34 1 29 36 1 30 38 1 31 33 1 32 33 1 34 35 1 35 37 1 37 38 1', 'C28H38O8', 502.311, 'C', 'np01_783_6a_26R', 4960, '', '', '1', 34, NULL, NULL),
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(19777, 'Subtrifloralactone L', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]23[CH2:7][C@@H:6](O)[C:5]1=[CH:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C@@:12]47O[C@@H:16]5[CH2:15][C@:14]3([H])[C@:13]4([H])[CH:17]5[C@@:20]([CH3:21])(O)[CH:22]([CH:23]6O[C:26](=O)[C@H:25]([CH3:27])[C@H:24]6[CH3:28])O7', '[H][C@@]23C[C@@H](O)C1=CC=CC(=O)[C@]1(C)[C@@]2([H])C[C@@]47O[C@@H]5C[C@]3([H])[C@]4([H])C5[C@@](C)(O)C(C6OC(=O)[C@H](C)[C@H]6C)O7', '[H][C@@:36]23[CH2:43][C@@H:73](O)[C:157]1=[CH:119][CH:140]=[CH:127][C:205](=O)[C@:53]1([CH3:21])[C@@:42]2([H])[CH2:32][C@@:105]47O[C@@H:79]5[CH2:42][C@:37]3([H])[C@:39]4([H])[CH:59]5[C@@:70]([CH3:26])(O)[CH:78]([CH:82]6O[C:179](=O)[C@H:42]([CH3:13])[C@H:43]6[CH3:18])O7', '38 44 H 17.70 -13.29 H 18.94 -14.55 H 16.53 -14.55 H 18.94 -11.16 C:27 17.41 -4.95 C:28 16.44 -7.87 C:21 20.91 -9.04 C:19 15.27 -12.82 O 14.05 -12.18 O 20.47 -4.95 O 16.53 -17.87 O 21.65 -10.30 C:3 12.89 -15.67 C:2 12.89 -14.26 C:4 14.05 -16.41 C:7 17.70 -15.67 C:15 20.20 -13.94 C:11 16.53 -12.18 O 20.07 -7.41 O 17.70 -12.73 O 17.70 -10.21 C:1 14.05 -13.55 C:26 19.63 -6.12 C:5 15.27 -15.67 C:25 18.28 -6.12 C:24 17.84 -7.41 C:6 16.53 -16.41 C:16 20.97 -12.82 C:23 18.94 -8.26 C:22 18.94 -9.59 C:17 20.20 -11.74 C:20 20.20 -10.30 C:8 17.70 -14.26 C:14 18.94 -13.55 C:9 16.53 -13.55 C:10 15.27 -14.26 C:13 18.94 -12.18 C:12 17.70 -11.48 33 1 -1 34 2 -2 35 3 -2 37 4 -2 25 5 -1 26 6 -2 32 7 -1 36 8 -1 9 22 2 10 23 2 27 11 -1 32 12 -2 13 14 2 13 15 1 14 22 1 15 24 2 16 27 1 16 33 1 17 28 1 17 34 1 18 35 1 18 38 1 19 23 1 19 29 1 28 20 -1 38 20 -1 21 30 1 21 38 1 22 36 1 23 25 1 24 27 1 24 36 1 25 26 1 26 29 1 28 31 1 29 30 1 30 32 1 31 32 1 31 37 1 33 34 1 33 35 1 34 37 1 35 36 1 37 38 1', '38 44 H 17.70 -13.29 H 18.94 -14.55 H 16.53 -14.55 H 18.94 -11.16 C 17.41 -4.95 C 16.44 -7.87 C 20.91 -9.04 C 15.27 -12.82 O 14.05 -12.18 O 20.47 -4.95 O 16.53 -17.87 O 21.65 -10.30 C 12.89 -15.67 C 12.89 -14.26 C 14.05 -16.41 C 17.70 -15.67 C 20.20 -13.94 C 16.53 -12.18 O 20.07 -7.41 O 17.70 -12.73 O 17.70 -10.21 C 14.05 -13.55 C 19.63 -6.12 C 15.27 -15.67 C 18.28 -6.12 C 17.84 -7.41 C 16.53 -16.41 C 20.97 -12.82 C 18.94 -8.26 C 18.94 -9.59 C 20.20 -11.74 C 20.20 -10.30 C 17.70 -14.26 C 18.94 -13.55 C 16.53 -13.55 C 15.27 -14.26 C 18.94 -12.18 C 17.70 -11.48 33 1 -1 34 2 -2 35 3 -2 37 4 -2 25 5 -1 26 6 -2 32 7 -1 36 8 -1 9 22 2 10 23 2 27 11 -1 32 12 -2 13 14 2 13 15 1 14 22 1 15 24 2 16 27 1 16 33 1 17 28 1 17 34 1 18 35 1 18 38 1 19 23 1 19 29 1 28 20 -1 38 20 -1 21 30 1 21 38 1 22 36 1 23 25 1 24 27 1 24 36 1 25 26 1 26 29 1 28 31 1 29 30 1 30 32 1 31 32 1 31 37 1 33 34 1 33 35 1 34 37 1 35 36 1 37 38 1', '38 44 H 17.70 -13.29 H 18.94 -14.55 H 16.53 -14.55 H 18.94 -11.16 C:13 17.41 -4.95 C:18 16.44 -7.87 C:26 20.91 -9.04 C:21 15.27 -12.82 O 14.05 -12.18 O 20.47 -4.95 O 16.53 -17.87 O 21.65 -10.30 C:140 12.89 -15.67 C:127 12.89 -14.26 C:119 14.05 -16.41 C:43 17.70 -15.67 C:42 20.20 -13.94 C:32 16.53 -12.18 O 20.07 -7.41 O 17.70 -12.73 O 17.70 -10.21 C:205 14.05 -13.55 C:179 19.63 -6.12 C:157 15.27 -15.67 C:42 18.28 -6.12 C:43 17.84 -7.41 C:73 16.53 -16.41 C:79 20.97 -12.82 C:82 18.94 -8.26 C:78 18.94 -9.59 C:59 20.20 -11.74 C:70 20.20 -10.30 C:36 17.70 -14.26 C:37 18.94 -13.55 C:42 16.53 -13.55 C:53 15.27 -14.26 C:39 18.94 -12.18 C:105 17.70 -11.48 33 1 -1 34 2 -2 35 3 -2 37 4 -2 25 5 -1 26 6 -2 32 7 -1 36 8 -1 9 22 2 10 23 2 27 11 -1 32 12 -2 13 14 2 13 15 1 14 22 1 15 24 2 16 27 1 16 33 1 17 28 1 17 34 1 18 35 1 18 38 1 19 23 1 19 29 1 28 20 -1 38 20 -1 21 30 1 21 38 1 22 36 1 23 25 1 24 27 1 24 36 1 25 26 1 26 29 1 28 31 1 29 30 1 30 32 1 31 32 1 31 37 1 33 34 1 33 35 1 34 37 1 35 36 1 37 38 1', 'C27H34O7', 470.316, 'C', 'np03_1089_2', 4963, '', '', '1', 34, 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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(19780, 'Withaphysalin M', 'rel-(17S,20R,22R)-5b,6b:18,20-Diepoxy-4b-hydroxy-1,18-dioxowitha-2,24-dienolide', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]7([C@:20]5([CH3:21])O[C:18](=O)[C@:13]46[CH2:12][CH2:11][C@@:9]2([H])[C@@:8]([H])([CH2:7][C@H:6]1O[C@:5]13[C@@H:4](O)[CH:3]=[CH:2][C:1](=O)[C@:10]23[CH3:19])[C@:14]4([H])[CH2:15][CH2:16][C@:17]56[H])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O7', '[H][C@]7([C@]5(C)OC(=O)[C@]46CC[C@@]2([H])[C@@]([H])(C[C@H]1O[C@]13[C@@H](O)C=CC(=O)[C@]23C)[C@]4([H])CC[C@]56[H])CC(C)=C(C)C(=O)O7', '[H][C@:80]7([C@:85]5([CH3:23])O[C:178](=O)[C@:56]46[CH2:35][CH2:22][C@@:44]2([H])[C@@:29]([H])([CH2:32][C@H:60]1O[C@:65]13[C@@H:71](O)[CH:146]=[CH:133][C:203](=O)[C@:49]23[CH3:18])[C@:57]4([H])[CH2:28][CH2:26][C@:53]56[H])[CH2:31][C:149]([CH3:20])=[C:122]([CH3:13])[C:166](=O)O7', '40 46 H 19.97 -9.93 H 14.75 -14.04 H 17.32 -14.04 H 18.55 -12.07 H 16.00 -12.59 C:28 21.19 -5.43 C:27 23.62 -6.82 C:21 18.75 -8.22 C:19 13.41 -12.22 O 12.15 -11.57 O 23.62 -9.62 O 15.36 -9.68 O 12.15 -17.40 C:2 10.90 -13.71 C:3 10.90 -15.24 C:15 18.66 -13.37 C:11 14.75 -11.52 C:16 19.50 -12.22 C:12 16.00 -10.76 C:23 19.97 -7.51 C:7 16.00 -15.24 O 21.19 -9.62 O 17.52 -9.17 O 13.47 -16.67 C:24 21.19 -6.82 C:25 22.40 -7.51 C:1 12.15 -12.95 C:26 22.40 -8.93 C:18 16.66 -10.19 C:4 12.15 -16.01 C:6 14.75 -16.01 C:22 19.97 -8.93 C:9 14.75 -12.95 C:14 17.32 -12.95 C:17 18.75 -11.05 C:8 16.00 -13.71 C:20 18.75 -9.62 C:10 13.41 -13.71 C:13 17.32 -11.52 C:5 13.41 -15.24 32 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 25 1 7 26 1 37 8 -2 38 9 -1 10 27 2 11 28 2 12 29 2 30 13 -1 14 15 2 14 27 1 15 30 1 16 18 1 16 34 1 17 19 1 17 33 1 18 35 1 19 39 1 20 25 1 20 32 1 21 31 1 21 36 1 22 28 1 22 32 1 23 29 1 23 37 1 31 24 -1 40 24 -1 25 26 2 26 28 1 27 38 1 39 29 -1 30 40 1 31 40 1 32 37 1 33 36 1 33 38 1 34 36 1 34 39 1 35 37 1 35 39 1 38 40 1', '40 46 H 19.97 -9.93 H 14.75 -14.04 H 17.32 -14.04 H 18.55 -12.07 H 16.00 -12.59 C 21.19 -5.43 C 23.62 -6.82 C 18.75 -8.22 C 13.41 -12.22 O 12.15 -11.57 O 23.62 -9.62 O 15.36 -9.68 O 12.15 -17.40 C 10.90 -13.71 C 10.90 -15.24 C 18.66 -13.37 C 14.75 -11.52 C 19.50 -12.22 C 16.00 -10.76 C 19.97 -7.51 C 16.00 -15.24 O 21.19 -9.62 O 17.52 -9.17 O 13.47 -16.67 C 21.19 -6.82 C 22.40 -7.51 C 12.15 -12.95 C 22.40 -8.93 C 16.66 -10.19 C 12.15 -16.01 C 14.75 -16.01 C 19.97 -8.93 C 14.75 -12.95 C 17.32 -12.95 C 18.75 -11.05 C 16.00 -13.71 C 18.75 -9.62 C 13.41 -13.71 C 17.32 -11.52 C 13.41 -15.24 32 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 25 1 7 26 1 37 8 -2 38 9 -1 10 27 2 11 28 2 12 29 2 30 13 -1 14 15 2 14 27 1 15 30 1 16 18 1 16 34 1 17 19 1 17 33 1 18 35 1 19 39 1 20 25 1 20 32 1 21 31 1 21 36 1 22 28 1 22 32 1 23 29 1 23 37 1 31 24 -1 40 24 -1 25 26 2 26 28 1 27 38 1 39 29 -1 30 40 1 31 40 1 32 37 1 33 36 1 33 38 1 34 36 1 34 39 1 35 37 1 35 39 1 38 40 1', '40 46 H 19.97 -9.93 H 14.75 -14.04 H 17.32 -14.04 H 18.55 -12.07 H 16.00 -12.59 C:20 21.19 -5.43 C:13 23.62 -6.82 C:23 18.75 -8.22 C:18 13.41 -12.22 O 12.15 -11.57 O 23.62 -9.62 O 15.36 -9.68 O 12.15 -17.40 C:133 10.90 -13.71 C:146 10.90 -15.24 C:28 18.66 -13.37 C:22 14.75 -11.52 C:26 19.50 -12.22 C:35 16.00 -10.76 C:31 19.97 -7.51 C:32 16.00 -15.24 O 21.19 -9.62 O 17.52 -9.17 O 13.47 -16.67 C:149 21.19 -6.82 C:122 22.40 -7.51 C:203 12.15 -12.95 C:166 22.40 -8.93 C:178 16.66 -10.19 C:71 12.15 -16.01 C:60 14.75 -16.01 C:80 19.97 -8.93 C:44 14.75 -12.95 C:57 17.32 -12.95 C:53 18.75 -11.05 C:29 16.00 -13.71 C:85 18.75 -9.62 C:49 13.41 -13.71 C:56 17.32 -11.52 C:65 13.41 -15.24 32 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 25 1 7 26 1 37 8 -2 38 9 -1 10 27 2 11 28 2 12 29 2 30 13 -1 14 15 2 14 27 1 15 30 1 16 18 1 16 34 1 17 19 1 17 33 1 18 35 1 19 39 1 20 25 1 20 32 1 21 31 1 21 36 1 22 28 1 22 32 1 23 29 1 23 37 1 31 24 -1 40 24 -1 25 26 2 26 28 1 27 38 1 39 29 -1 30 40 1 31 40 1 32 37 1 33 36 1 33 38 1 34 36 1 34 39 1 35 37 1 35 39 1 38 40 1', 'C28H34O7', 482.335, 'P', 'np04_710_1', 4964, '', '', '1', 34, NULL, NULL),
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(19782, 'Withaphysalin N)', 'rel-(17S,20R,22R)-5b,6b-18,20-Diepoxy-4b-hydroxy-1,18-dioxowitha-2,24-dienolide', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]7([C@:20]5([CH3:21])O[C:18](=O)[C@:13]46[CH2:12][CH2:11][C@@:9]2([H])[C@@:8]([H])([CH2:7][C@H:6]1O[C@:5]13[C@@H:4](O)[CH2:3][CH2:2][C:1](=O)[C@:10]23[CH3:19])[C@:14]4([H])[CH2:15][CH2:16][C@:17]56[H])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O7', '[H][C@]7([C@]5(C)OC(=O)[C@]46CC[C@@]2([H])[C@@]([H])(C[C@H]1O[C@]13[C@@H](O)CCC(=O)[C@]23C)[C@]4([H])CC[C@]56[H])CC(C)=C(C)C(=O)O7', '[H][C@:79]7([C@:85]5([CH3:23])O[C:178](=O)[C@:56]46[CH2:35][CH2:22][C@@:43]2([H])[C@@:29]([H])([CH2:28][C@H:57]1O[C@:67]13[C@@H:73](O)[CH2:32][CH2:32][C:211](=O)[C@:51]23[CH3:16])[C@:56]4([H])[CH2:27][CH2:26][C@:52]56[H])[CH2:31][C:149]([CH3:20])=[C:122]([CH3:13])[C:165](=O)O7', '40 46 H 19.95 -9.92 H 14.74 -14.02 H 17.31 -14.02 H 18.54 -12.05 H 15.99 -12.57 C:28 21.17 -5.43 C:27 23.60 -6.82 C:21 18.74 -8.21 C:19 13.39 -12.20 O 23.60 -9.61 O 12.13 -11.55 O 15.35 -9.67 O 12.13 -17.39 C:2 10.89 -13.69 C:3 10.89 -15.23 C:15 18.65 -13.35 C:11 14.74 -11.50 C:16 19.49 -12.20 C:12 15.99 -10.75 C:23 19.95 -7.51 C:7 15.99 -15.23 O 21.17 -9.61 O 17.51 -9.16 O 13.45 -16.66 C:24 21.17 -6.82 C:25 22.38 -7.51 C:26 22.38 -8.92 C:1 12.13 -12.93 C:18 16.65 -10.18 C:4 12.13 -16.00 C:6 14.74 -16.00 C:22 19.95 -8.92 C:9 14.74 -12.93 C:14 17.31 -12.93 C:17 18.74 -11.04 C:8 15.99 -13.69 C:20 18.74 -9.61 C:10 13.39 -13.69 C:13 17.31 -11.50 C:5 13.39 -15.23 32 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 25 1 7 26 1 37 8 -2 38 9 -1 10 27 2 11 28 2 12 29 2 30 13 -1 14 15 1 14 28 1 15 30 1 16 18 1 16 34 1 17 19 1 17 33 1 18 35 1 19 39 1 20 25 1 20 32 1 21 31 1 21 36 1 22 27 1 22 32 1 23 29 1 23 37 1 31 24 -1 40 24 -1 25 26 2 26 27 1 28 38 1 39 29 -1 30 40 1 31 40 1 32 37 1 33 36 1 33 38 1 34 36 1 34 39 1 35 37 1 35 39 1 38 40 1', '40 46 H 19.95 -9.92 H 14.74 -14.02 H 17.31 -14.02 H 18.54 -12.05 H 15.99 -12.57 C 21.17 -5.43 C 23.60 -6.82 C 18.74 -8.21 C 13.39 -12.20 O 23.60 -9.61 O 12.13 -11.55 O 15.35 -9.67 O 12.13 -17.39 C 10.89 -13.69 C 10.89 -15.23 C 18.65 -13.35 C 14.74 -11.50 C 19.49 -12.20 C 15.99 -10.75 C 19.95 -7.51 C 15.99 -15.23 O 21.17 -9.61 O 17.51 -9.16 O 13.45 -16.66 C 21.17 -6.82 C 22.38 -7.51 C 22.38 -8.92 C 12.13 -12.93 C 16.65 -10.18 C 12.13 -16.00 C 14.74 -16.00 C 19.95 -8.92 C 14.74 -12.93 C 17.31 -12.93 C 18.74 -11.04 C 15.99 -13.69 C 18.74 -9.61 C 13.39 -13.69 C 17.31 -11.50 C 13.39 -15.23 32 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 25 1 7 26 1 37 8 -2 38 9 -1 10 27 2 11 28 2 12 29 2 30 13 -1 14 15 1 14 28 1 15 30 1 16 18 1 16 34 1 17 19 1 17 33 1 18 35 1 19 39 1 20 25 1 20 32 1 21 31 1 21 36 1 22 27 1 22 32 1 23 29 1 23 37 1 31 24 -1 40 24 -1 25 26 2 26 27 1 28 38 1 39 29 -1 30 40 1 31 40 1 32 37 1 33 36 1 33 38 1 34 36 1 34 39 1 35 37 1 35 39 1 38 40 1', '40 46 H 19.95 -9.92 H 14.74 -14.02 H 17.31 -14.02 H 18.54 -12.05 H 15.99 -12.57 C:20 21.17 -5.43 C:13 23.60 -6.82 C:23 18.74 -8.21 C:16 13.39 -12.20 O 23.60 -9.61 O 12.13 -11.55 O 15.35 -9.67 O 12.13 -17.39 C:32 10.89 -13.69 C:32 10.89 -15.23 C:27 18.65 -13.35 C:22 14.74 -11.50 C:26 19.49 -12.20 C:35 15.99 -10.75 C:31 19.95 -7.51 C:28 15.99 -15.23 O 21.17 -9.61 O 17.51 -9.16 O 13.45 -16.66 C:149 21.17 -6.82 C:122 22.38 -7.51 C:165 22.38 -8.92 C:211 12.13 -12.93 C:178 16.65 -10.18 C:73 12.13 -16.00 C:57 14.74 -16.00 C:79 19.95 -8.92 C:43 14.74 -12.93 C:56 17.31 -12.93 C:52 18.74 -11.04 C:29 15.99 -13.69 C:85 18.74 -9.61 C:51 13.39 -13.69 C:56 17.31 -11.50 C:67 13.39 -15.23 32 1 -2 33 2 -2 34 3 -2 35 4 -2 36 5 -1 6 25 1 7 26 1 37 8 -2 38 9 -1 10 27 2 11 28 2 12 29 2 30 13 -1 14 15 1 14 28 1 15 30 1 16 18 1 16 34 1 17 19 1 17 33 1 18 35 1 19 39 1 20 25 1 20 32 1 21 31 1 21 36 1 22 27 1 22 32 1 23 29 1 23 37 1 31 24 -1 40 24 -1 25 26 2 26 27 1 28 38 1 39 29 -1 30 40 1 31 40 1 32 37 1 33 36 1 33 38 1 34 36 1 34 39 1 35 37 1 35 39 1 38 40 1', 'C28H36O7', 484.335, 'P', 'np04_710_3', 4964, '', '', '1', 34, NULL, NULL),
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(19790, '', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@@:8]24[CH2:7][C@@H:6](O)[C@@:5]1(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]1([CH3:19])[C@@:9]2([H])[CH2:11][C@:12]5(O)O[C@H:22]([CH:23]3O[C:26](=O)[C:25]([CH3:27])=[C:24]3[CH3:28])[C@@H:20]([CH3:21])[C@:17]6(O)[CH2:16][CH2:15][C@:14]4([H])[C@:13]56[CH3:18]', '[H][C@@]24C[C@@H](O)[C@@]1(O)CC=CC(=O)[C@]1(C)[C@@]2([H])C[C@]5(O)O[C@H](C3OC(=O)C(C)=C3C)[C@@H](C)[C@]6(O)CC[C@]4([H])[C@]56C', '[H][C@@:30]24[CH2:33][C@@H:74](O)[C@@:77]1(O)[CH2:35][CH:142]=[CH:128][C:205](=O)[C@:52]1([CH3:15])[C@@:38]2([H])[CH2:30][C@:102]5(O)O[C@H:71]([CH:86]3O[C:175](=O)[C:124]([CH3:8])=[C:159]3[CH3:13])[C@@H:36]([CH3:10])[C@:81]6(O)[CH2:33][CH2:23][C@:46]4([H])[C@:48]56[CH3:1]', '39 44 H 17.76 -13.38 H 19.05 -14.68 H 16.55 -14.68 C:27 17.47 -4.80 C:28 16.49 -7.80 C:21 21.60 -9.56 C:19 15.26 -12.90 C:18 19.05 -10.82 O 14.02 -12.26 O 20.63 -4.80 O 16.55 -18.01 O 17.76 -12.80 O 15.23 -17.24 O 21.66 -11.37 C:3 12.81 -15.84 C:2 12.81 -14.39 C:4 14.02 -16.60 C:15 20.33 -14.06 C:16 21.14 -12.90 C:7 17.76 -15.84 C:11 16.55 -12.26 O 20.21 -7.35 O 17.76 -10.22 C:25 18.35 -5.99 C:24 17.90 -7.35 C:1 14.02 -13.65 C:26 19.76 -5.99 C:20 20.33 -10.32 C:6 16.55 -16.60 C:23 19.05 -8.21 C:22 19.05 -9.56 C:8 17.76 -14.39 C:14 19.05 -13.65 C:9 16.55 -13.65 C:12 17.76 -11.52 C:10 15.26 -14.39 C:5 15.26 -15.84 C:17 20.33 -11.81 C:13 19.05 -12.26 32 1 -1 33 2 -2 34 3 -2 4 24 1 5 25 1 28 6 -1 36 7 -1 39 8 -1 9 26 2 10 27 2 29 11 -1 35 12 -1 37 13 -2 38 14 -1 15 16 2 15 17 1 16 26 1 17 37 1 18 19 1 18 33 1 19 38 1 20 29 1 20 32 1 21 34 1 21 35 1 22 27 1 22 30 1 23 31 1 23 35 1 24 25 2 24 27 1 25 30 1 26 36 1 28 31 1 28 38 1 29 37 1 31 30 -2 32 33 1 32 34 1 33 39 1 34 36 1 35 39 1 36 37 1 38 39 1', '39 44 H 17.76 -13.38 H 19.05 -14.68 H 16.55 -14.68 C 17.47 -4.80 C 16.49 -7.80 C 21.60 -9.56 C 15.26 -12.90 C 19.05 -10.82 O 14.02 -12.26 O 20.63 -4.80 O 16.55 -18.01 O 17.76 -12.80 O 15.23 -17.24 O 21.66 -11.37 C 12.81 -15.84 C 12.81 -14.39 C 14.02 -16.60 C 20.33 -14.06 C 21.14 -12.90 C 17.76 -15.84 C 16.55 -12.26 O 20.21 -7.35 O 17.76 -10.22 C 18.35 -5.99 C 17.90 -7.35 C 14.02 -13.65 C 19.76 -5.99 C 20.33 -10.32 C 16.55 -16.60 C 19.05 -8.21 C 19.05 -9.56 C 17.76 -14.39 C 19.05 -13.65 C 16.55 -13.65 C 17.76 -11.52 C 15.26 -14.39 C 15.26 -15.84 C 20.33 -11.81 C 19.05 -12.26 32 1 -1 33 2 -2 34 3 -2 4 24 1 5 25 1 28 6 -1 36 7 -1 39 8 -1 9 26 2 10 27 2 29 11 -1 35 12 -1 37 13 -2 38 14 -1 15 16 2 15 17 1 16 26 1 17 37 1 18 19 1 18 33 1 19 38 1 20 29 1 20 32 1 21 34 1 21 35 1 22 27 1 22 30 1 23 31 1 23 35 1 24 25 2 24 27 1 25 30 1 26 36 1 28 31 1 28 38 1 29 37 1 31 30 -2 32 33 1 32 34 1 33 39 1 34 36 1 35 39 1 36 37 1 38 39 1', '39 44 H 17.76 -13.38 H 19.05 -14.68 H 16.55 -14.68 C:8 17.47 -4.80 C:13 16.49 -7.80 C:10 21.60 -9.56 C:15 15.26 -12.90 C:1 19.05 -10.82 O 14.02 -12.26 O 20.63 -4.80 O 16.55 -18.01 O 17.76 -12.80 O 15.23 -17.24 O 21.66 -11.37 C:142 12.81 -15.84 C:128 12.81 -14.39 C:35 14.02 -16.60 C:23 20.33 -14.06 C:33 21.14 -12.90 C:33 17.76 -15.84 C:30 16.55 -12.26 O 20.21 -7.35 O 17.76 -10.22 C:124 18.35 -5.99 C:159 17.90 -7.35 C:205 14.02 -13.65 C:175 19.76 -5.99 C:36 20.33 -10.32 C:74 16.55 -16.60 C:86 19.05 -8.21 C:71 19.05 -9.56 C:30 17.76 -14.39 C:46 19.05 -13.65 C:38 16.55 -13.65 C:102 17.76 -11.52 C:52 15.26 -14.39 C:77 15.26 -15.84 C:81 20.33 -11.81 C:48 19.05 -12.26 32 1 -1 33 2 -2 34 3 -2 4 24 1 5 25 1 28 6 -1 36 7 -1 39 8 -1 9 26 2 10 27 2 29 11 -1 35 12 -1 37 13 -2 38 14 -1 15 16 2 15 17 1 16 26 1 17 37 1 18 19 1 18 33 1 19 38 1 20 29 1 20 32 1 21 34 1 21 35 1 22 27 1 22 30 1 23 31 1 23 35 1 24 25 2 24 27 1 25 30 1 26 36 1 28 31 1 28 38 1 29 37 1 31 30 -2 32 33 1 32 34 1 33 39 1 34 36 1 35 39 1 36 37 1 38 39 1', 'C28H38O8', 502.319, 'C', 'np06_783_9', 4965, '13C NMR data correspond to 11-OCD3', '', '1', 34, 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
(19791, 'Jaborosalactone 34', '(22S,23R)-6x-chloro-12x,22-epoxy-5b,12b,-17b-trihydroxy-1-oxowitha-2,24-dien-26,23-olide', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:14]25[CH2:15][CH2:16][C@@:17]6(O)[C@H:20]([CH3:21])[C@@H:22]([CH:23]1O[C:26](=O)[C:25]([CH3:27])=[C:24]1[CH3:28])O[C@@:12](O)([CH2:11][C@@:9]3([H])[C@@:8]2([H])[CH2:7][C@H:6](Cl)[C@:5]4(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]34[CH3:19])[C@@:13]56[CH3:18]', '[H][C@]25CC[C@@]6(O)[C@H](C)[C@@H](C1OC(=O)C(C)=C1C)O[C@@](O)(C[C@@]3([H])[C@@]2([H])C[C@H](Cl)[C@]4(O)CC=CC(=O)[C@]34C)[C@@]56C', '[H][C@:46]25[CH2:23][CH2:34][C@@:80]6(O)[C@H:36]([CH3:10])[C@@H:71]([CH:86]1O[C:175](=O)[C:124]([CH3:8])=[C:158]1[CH3:13])O[C@@:99](O)([CH2:36][C@@:42]3([H])[C@@:35]2([H])[CH2:38][C@H:66](Cl)[C@:77]4(O)[CH2:32][CH:143]=[CH:127][C:200](=O)[C@:55]34[CH3:9])[C@@:48]56[CH3:12]', '39 44 H 19.05 -14.68 H 17.76 -13.38 H 16.55 -14.68 C:27 17.47 -4.80 C:28 16.49 -7.80 C:21 21.60 -9.56 C:19 15.26 -12.90 C:18 19.05 -10.82 O 14.02 -12.26 O 20.63 -4.80 O 17.76 -12.80 O 15.23 -17.24 O 21.66 -11.37 Cl 16.55 -18.01 C:3 12.81 -15.84 C:2 12.81 -14.39 C:4 14.02 -16.60 C:15 20.33 -14.06 C:16 21.14 -12.90 C:7 17.76 -15.84 C:11 16.55 -12.26 O 20.21 -7.35 O 17.76 -10.22 C:25 18.35 -5.99 C:24 17.90 -7.35 C:1 14.02 -13.65 C:26 19.76 -5.99 C:20 20.33 -10.32 C:6 16.55 -16.60 C:23 19.05 -8.21 C:22 19.05 -9.56 C:14 19.05 -13.65 C:8 17.76 -14.39 C:9 16.55 -13.65 C:10 15.26 -14.39 C:12 17.76 -11.52 C:13 19.05 -12.26 C:5 15.26 -15.84 C:17 20.33 -11.81 32 1 -2 33 2 -1 34 3 -2 4 24 1 5 25 1 28 6 -1 35 7 -1 37 8 -1 9 26 2 10 27 2 36 11 -1 38 12 -1 39 13 -1 29 14 -2 15 16 2 15 17 1 16 26 1 17 38 1 18 19 1 18 32 1 19 39 1 20 29 1 20 33 1 21 34 1 21 36 1 22 27 1 22 30 1 23 31 1 23 36 1 24 25 2 24 27 1 25 30 1 26 35 1 28 31 1 28 39 1 29 38 1 31 30 -2 32 33 1 32 37 1 33 34 1 34 35 1 35 38 1 36 37 1 37 39 1', '39 44 H 19.05 -14.68 H 17.76 -13.38 H 16.55 -14.68 C 17.47 -4.80 C 16.49 -7.80 C 21.60 -9.56 C 15.26 -12.90 C 19.05 -10.82 O 14.02 -12.26 O 20.63 -4.80 O 17.76 -12.80 O 15.23 -17.24 O 21.66 -11.37 Cl 16.55 -18.01 C 12.81 -15.84 C 12.81 -14.39 C 14.02 -16.60 C 20.33 -14.06 C 21.14 -12.90 C 17.76 -15.84 C 16.55 -12.26 O 20.21 -7.35 O 17.76 -10.22 C 18.35 -5.99 C 17.90 -7.35 C 14.02 -13.65 C 19.76 -5.99 C 20.33 -10.32 C 16.55 -16.60 C 19.05 -8.21 C 19.05 -9.56 C 19.05 -13.65 C 17.76 -14.39 C 16.55 -13.65 C 15.26 -14.39 C 17.76 -11.52 C 19.05 -12.26 C 15.26 -15.84 C 20.33 -11.81 32 1 -2 33 2 -1 34 3 -2 4 24 1 5 25 1 28 6 -1 35 7 -1 37 8 -1 9 26 2 10 27 2 36 11 -1 38 12 -1 39 13 -1 29 14 -2 15 16 2 15 17 1 16 26 1 17 38 1 18 19 1 18 32 1 19 39 1 20 29 1 20 33 1 21 34 1 21 36 1 22 27 1 22 30 1 23 31 1 23 36 1 24 25 2 24 27 1 25 30 1 26 35 1 28 31 1 28 39 1 29 38 1 31 30 -2 32 33 1 32 37 1 33 34 1 34 35 1 35 38 1 36 37 1 37 39 1', '39 44 H 19.05 -14.68 H 17.76 -13.38 H 16.55 -14.68 C:8 17.47 -4.80 C:13 16.49 -7.80 C:10 21.60 -9.56 C:9 15.26 -12.90 C:12 19.05 -10.82 O 14.02 -12.26 O 20.63 -4.80 O 17.76 -12.80 O 15.23 -17.24 O 21.66 -11.37 Cl 16.55 -18.01 C:143 12.81 -15.84 C:127 12.81 -14.39 C:32 14.02 -16.60 C:23 20.33 -14.06 C:34 21.14 -12.90 C:38 17.76 -15.84 C:36 16.55 -12.26 O 20.21 -7.35 O 17.76 -10.22 C:124 18.35 -5.99 C:158 17.90 -7.35 C:200 14.02 -13.65 C:175 19.76 -5.99 C:36 20.33 -10.32 C:66 16.55 -16.60 C:86 19.05 -8.21 C:71 19.05 -9.56 C:46 19.05 -13.65 C:35 17.76 -14.39 C:42 16.55 -13.65 C:55 15.26 -14.39 C:99 17.76 -11.52 C:48 19.05 -12.26 C:77 15.26 -15.84 C:80 20.33 -11.81 32 1 -2 33 2 -1 34 3 -2 4 24 1 5 25 1 28 6 -1 35 7 -1 37 8 -1 9 26 2 10 27 2 36 11 -1 38 12 -1 39 13 -1 29 14 -2 15 16 2 15 17 1 16 26 1 17 38 1 18 19 1 18 32 1 19 39 1 20 29 1 20 33 1 21 34 1 21 36 1 22 27 1 22 30 1 23 31 1 23 36 1 24 25 2 24 27 1 25 30 1 26 35 1 28 31 1 28 39 1 29 38 1 31 30 -2 32 33 1 32 37 1 33 34 1 34 35 1 35 38 1 36 37 1 37 39 1', 'C28H37ClO7', 520.772, 'C', 'np06_783_10', 4965, '', '', '1', 34, NULL, NULL),
(19792, 'Jaborosalactone 35', '(22S*,23S*,24R*,25S*)-12x,22:21,24-diepoxy-5x,6b,12b,17b,25-pentahydroxy-1-oxowith-2-en-26,23-olide', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:14]36[CH2:15][CH2:16][C@@:17]7(O)[C@@H:20]2[CH2:21]O[C@:24]1([CH3:28])[CH:23](O[C:26](=O)[C@@:25]1([CH3:27])O)[C@H:22]2O[C@@:12](O)([CH2:11][C@@:9]4([H])[C@@:8]3([H])[CH2:7][C@@H:6](O)[C@@:5]5(O)[CH2:4][CH:3]=[CH:2][C:1](=O)[C@:10]45[CH3:19])[C@@:13]67[CH3:18]', '[H][C@]36CC[C@@]7(O)[C@@H]2CO[C@]1(C)C(OC(=O)[C@@]1(C)O)[C@H]2O[C@@](O)(C[C@@]4([H])[C@@]3([H])C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]45C)[C@@]67C', '[H][C@:45]36[CH2:23][CH2:34][C@@:78]7(O)[C@@H:37]2[CH2:62]O[C@:81]1([CH3:16])[CH:80](O[C:178](=O)[C@@:78]1([CH3:12])O)[C@H:65]2O[C@@:100](O)([CH2:37][C@@:38]4([H])[C@@:30]3([H])[CH2:33][C@@H:74](O)[C@@:77]5(O)[CH2:35][CH:143]=[CH:128][C:205](=O)[C@:52]45[CH3:16])[C@@:48]67[CH3:12]', '41 47 H 19.11 -14.77 H 17.80 -13.45 H 16.59 -14.77 C:27 20.39 -4.78 C:28 21.60 -6.82 C:19 15.26 -12.97 C:18 19.11 -10.85 O 14.01 -12.33 O 17.99 -4.80 O 16.59 -18.10 O 21.42 -5.71 O 17.80 -12.87 O 15.22 -17.33 O 21.73 -11.42 C:3 12.78 -15.94 C:2 12.78 -14.46 C:4 14.01 -16.70 C:15 20.42 -14.13 C:16 21.23 -12.97 C:21 21.60 -9.62 C:7 17.80 -15.94 C:11 16.59 -12.29 O 21.60 -8.21 O 18.13 -7.28 O 17.80 -10.24 C:1 14.01 -13.73 C:26 18.70 -6.00 C:6 16.59 -16.70 C:20 20.42 -10.34 C:22 19.11 -9.59 C:23 19.16 -8.21 C:25 20.09 -6.15 C:14 19.11 -13.73 C:8 17.80 -14.46 C:9 16.59 -13.73 C:24 20.39 -7.51 C:12 17.80 -11.56 C:10 15.26 -14.46 C:5 15.26 -15.94 C:17 20.42 -11.86 C:13 19.11 -12.29 33 1 -2 34 2 -1 35 3 -2 32 4 -2 36 5 -1 38 6 -1 41 7 -1 8 26 2 9 27 2 28 10 -1 32 11 -1 37 12 -1 39 13 -2 40 14 -1 15 16 2 15 17 1 16 26 1 17 39 1 18 19 1 18 33 1 19 40 1 20 23 1 29 20 -1 21 28 1 21 34 1 22 35 1 22 37 1 23 36 1 24 27 1 24 31 1 25 30 1 25 37 1 26 38 1 27 32 1 28 39 1 29 30 1 29 40 1 30 31 -2 31 36 1 32 36 1 33 34 1 33 41 1 34 35 1 35 38 1 37 41 1 38 39 1 40 41 1', '41 47 H 19.11 -14.77 H 17.80 -13.45 H 16.59 -14.77 C 20.39 -4.78 C 21.60 -6.82 C 15.26 -12.97 C 19.11 -10.85 O 14.01 -12.33 O 17.99 -4.80 O 16.59 -18.10 O 21.42 -5.71 O 17.80 -12.87 O 15.22 -17.33 O 21.73 -11.42 C 12.78 -15.94 C 12.78 -14.46 C 14.01 -16.70 C 20.42 -14.13 C 21.23 -12.97 C 21.60 -9.62 C 17.80 -15.94 C 16.59 -12.29 O 21.60 -8.21 O 18.13 -7.28 O 17.80 -10.24 C 14.01 -13.73 C 18.70 -6.00 C 16.59 -16.70 C 20.42 -10.34 C 19.11 -9.59 C 19.16 -8.21 C 20.09 -6.15 C 19.11 -13.73 C 17.80 -14.46 C 16.59 -13.73 C 20.39 -7.51 C 17.80 -11.56 C 15.26 -14.46 C 15.26 -15.94 C 20.42 -11.86 C 19.11 -12.29 33 1 -2 34 2 -1 35 3 -2 32 4 -2 36 5 -1 38 6 -1 41 7 -1 8 26 2 9 27 2 28 10 -1 32 11 -1 37 12 -1 39 13 -2 40 14 -1 15 16 2 15 17 1 16 26 1 17 39 1 18 19 1 18 33 1 19 40 1 20 23 1 29 20 -1 21 28 1 21 34 1 22 35 1 22 37 1 23 36 1 24 27 1 24 31 1 25 30 1 25 37 1 26 38 1 27 32 1 28 39 1 29 30 1 29 40 1 30 31 -2 31 36 1 32 36 1 33 34 1 33 41 1 34 35 1 35 38 1 37 41 1 38 39 1 40 41 1', '41 47 H 19.11 -14.77 H 17.80 -13.45 H 16.59 -14.77 C:12 20.39 -4.78 C:16 21.60 -6.82 C:16 15.26 -12.97 C:12 19.11 -10.85 O 14.01 -12.33 O 17.99 -4.80 O 16.59 -18.10 O 21.42 -5.71 O 17.80 -12.87 O 15.22 -17.33 O 21.73 -11.42 C:143 12.78 -15.94 C:128 12.78 -14.46 C:35 14.01 -16.70 C:23 20.42 -14.13 C:34 21.23 -12.97 C:62 21.60 -9.62 C:33 17.80 -15.94 C:37 16.59 -12.29 O 21.60 -8.21 O 18.13 -7.28 O 17.80 -10.24 C:205 14.01 -13.73 C:178 18.70 -6.00 C:74 16.59 -16.70 C:37 20.42 -10.34 C:65 19.11 -9.59 C:80 19.16 -8.21 C:78 20.09 -6.15 C:45 19.11 -13.73 C:30 17.80 -14.46 C:38 16.59 -13.73 C:81 20.39 -7.51 C:100 17.80 -11.56 C:52 15.26 -14.46 C:77 15.26 -15.94 C:78 20.42 -11.86 C:48 19.11 -12.29 33 1 -2 34 2 -1 35 3 -2 32 4 -2 36 5 -1 38 6 -1 41 7 -1 8 26 2 9 27 2 28 10 -1 32 11 -1 37 12 -1 39 13 -2 40 14 -1 15 16 2 15 17 1 16 26 1 17 39 1 18 19 1 18 33 1 19 40 1 20 23 1 29 20 -1 21 28 1 21 34 1 22 35 1 22 37 1 23 36 1 24 27 1 24 31 1 25 30 1 25 37 1 26 38 1 27 32 1 28 39 1 29 30 1 29 40 1 30 31 -2 31 36 1 32 36 1 33 34 1 33 41 1 34 35 1 35 38 1 37 41 1 38 39 1 40 41 1', 'C28H38O10', 534.317, 'C', 'np06_783_11', 4965, '', '', '1', 34, NULL, NULL),
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(19802, 'Tubocapsenolide A', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]6([C@@H:20]([CH3:21])[C@@:17]1([CH3:18])[C:13]5=[C:14]([CH2:15][C@H:16]1O)[C@:8]4([H])[CH2:7][C@H:6]2O[C@:5]23[C@@H:4](O)[CH:3]=[CH:2][C:1](=O)[C@:10]3([CH3:19])[C@@:9]4([H])[CH2:11][CH2:12]5)[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O6', '[H][C@]6([C@@H](C)[C@@]1(C)C5=C(C[C@H]1O)[C@]4([H])C[C@H]2O[C@]23[C@@H](O)C=CC(=O)[C@]3(C)[C@@]4([H])CC5)CC(C)=C(C)C(=O)O6', '[H][C@:79]6([C@@H:42]([CH3:12])[C@@:53]1([CH3:25])[C:140]5=[C:135]([CH2:42][C@H:82]1O)[C@:31]4([H])[CH2:31][C@H:60]2O[C@:65]23[C@@H:70](O)[CH:146]=[CH:132][C:202](=O)[C@:48]3([CH3:16])[C@@:44]4([H])[CH2:23][CH2:24]5)[CH2:33][C:150]([CH3:20])=[C:122]([CH3:12])[C:167](=O)O6', '37 42 H 19.93 -9.98 H 15.48 -12.14 H 14.25 -13.56 C:28 22.16 -6.04 C:27 24.03 -8.12 C:21 17.58 -8.21 C:18 17.27 -9.50 C:19 12.94 -11.79 O 11.73 -11.12 O 23.18 -10.74 O 11.73 -16.86 O 20.30 -11.79 C:2 10.46 -13.25 C:3 10.46 -14.73 C:12 15.48 -10.33 C:11 14.25 -11.08 C:15 18.09 -12.91 C:23 20.37 -7.66 C:7 15.48 -14.73 O 20.89 -10.05 O 13.00 -16.13 C:24 21.73 -7.36 C:25 22.66 -8.38 C:1 11.73 -12.49 C:26 22.26 -9.74 C:13 16.79 -11.08 C:14 16.79 -12.49 C:4 11.73 -15.47 C:20 18.52 -9.27 C:16 18.90 -11.79 C:6 14.25 -15.47 C:22 19.93 -8.97 C:8 15.48 -13.25 C:9 14.25 -12.49 C:17 18.09 -10.62 C:10 12.94 -13.25 C:5 12.94 -14.73 32 1 -2 33 2 -1 34 3 -2 4 22 1 5 23 1 29 6 -2 35 7 -1 36 8 -1 9 24 2 10 25 2 28 11 -1 30 12 -2 13 14 2 13 24 1 14 28 1 15 16 1 15 26 1 16 34 1 17 27 1 17 30 1 18 22 1 18 32 1 19 31 1 19 33 1 20 25 1 20 32 1 31 21 -1 37 21 -1 22 23 2 23 25 1 24 36 1 26 27 2 26 35 1 27 33 1 28 37 1 29 32 1 29 35 1 30 35 1 31 37 1 33 34 1 34 36 1 36 37 1', '37 42 H 19.93 -9.98 H 15.48 -12.14 H 14.25 -13.56 C 22.16 -6.04 C 24.03 -8.12 C 17.58 -8.21 C 17.27 -9.50 C 12.94 -11.79 O 11.73 -11.12 O 23.18 -10.74 O 11.73 -16.86 O 20.30 -11.79 C 10.46 -13.25 C 10.46 -14.73 C 15.48 -10.33 C 14.25 -11.08 C 18.09 -12.91 C 20.37 -7.66 C 15.48 -14.73 O 20.89 -10.05 O 13.00 -16.13 C 21.73 -7.36 C 22.66 -8.38 C 11.73 -12.49 C 22.26 -9.74 C 16.79 -11.08 C 16.79 -12.49 C 11.73 -15.47 C 18.52 -9.27 C 18.90 -11.79 C 14.25 -15.47 C 19.93 -8.97 C 15.48 -13.25 C 14.25 -12.49 C 18.09 -10.62 C 12.94 -13.25 C 12.94 -14.73 32 1 -2 33 2 -1 34 3 -2 4 22 1 5 23 1 29 6 -2 35 7 -1 36 8 -1 9 24 2 10 25 2 28 11 -1 30 12 -2 13 14 2 13 24 1 14 28 1 15 16 1 15 26 1 16 34 1 17 27 1 17 30 1 18 22 1 18 32 1 19 31 1 19 33 1 20 25 1 20 32 1 31 21 -1 37 21 -1 22 23 2 23 25 1 24 36 1 26 27 2 26 35 1 27 33 1 28 37 1 29 32 1 29 35 1 30 35 1 31 37 1 33 34 1 34 36 1 36 37 1', '37 42 H 19.93 -9.98 H 15.48 -12.14 H 14.25 -13.56 C:20 22.16 -6.04 C:12 24.03 -8.12 C:12 17.58 -8.21 C:25 17.27 -9.50 C:16 12.94 -11.79 O 11.73 -11.12 O 23.18 -10.74 O 11.73 -16.86 O 20.30 -11.79 C:132 10.46 -13.25 C:146 10.46 -14.73 C:24 15.48 -10.33 C:23 14.25 -11.08 C:42 18.09 -12.91 C:33 20.37 -7.66 C:31 15.48 -14.73 O 20.89 -10.05 O 13.00 -16.13 C:150 21.73 -7.36 C:122 22.66 -8.38 C:202 11.73 -12.49 C:167 22.26 -9.74 C:140 16.79 -11.08 C:135 16.79 -12.49 C:70 11.73 -15.47 C:42 18.52 -9.27 C:82 18.90 -11.79 C:60 14.25 -15.47 C:79 19.93 -8.97 C:31 15.48 -13.25 C:44 14.25 -12.49 C:53 18.09 -10.62 C:48 12.94 -13.25 C:65 12.94 -14.73 32 1 -2 33 2 -1 34 3 -2 4 22 1 5 23 1 29 6 -2 35 7 -1 36 8 -1 9 24 2 10 25 2 28 11 -1 30 12 -2 13 14 2 13 24 1 14 28 1 15 16 1 15 26 1 16 34 1 17 27 1 17 30 1 18 22 1 18 32 1 19 31 1 19 33 1 20 25 1 20 32 1 31 21 -1 37 21 -1 22 23 2 23 25 1 24 36 1 26 27 2 26 35 1 27 33 1 28 37 1 29 32 1 29 35 1 30 35 1 31 37 1 33 34 1 34 36 1 36 37 1', 'C28H36O6', 468.32, 'P', 'np07_747_1', 4968, '', '', '1', 34, 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
(19803, 'Tubocapsenolide F', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@@H:20]([CH3:21])[C@@:17]1([CH3:18])[C:13]4=[C:14]([CH2:15][C@H:16]1O)[C@:8]3([H])[CH2:7][C@H:6](O)[C@:5]2(O)[C@@H:4](O)[CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12]4)[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@@H](C)[C@@]1(C)C4=C(C[C@H]1O)[C@]3([H])C[C@H](O)[C@]2(O)[C@@H](O)C=CC(=O)[C@]2(C)[C@@]3([H])CC4)CC(C)=C(C)C(=O)O5', '[H][C@:79]5([C@@H:42]([CH3:12])[C@@:53]1([CH3:26])[C:139]4=[C:135]([CH2:41][C@H:81]1O)[C@:37]3([H])[CH2:36][C@H:62](O)[C@:81]2(O)[C@@H:66](O)[CH:148]=[CH:127][C:202](=O)[C@:58]2([CH3:11])[C@@:43]3([H])[CH2:25][CH2:25]4)[CH2:33][C:149]([CH3:20])=[C:122]([CH3:13])[C:167](=O)O5', '38 42 H 19.93 -9.96 H 15.50 -12.14 H 14.25 -13.55 C:28 22.16 -6.02 C:27 24.03 -8.10 C:21 17.59 -8.19 C:18 17.28 -9.48 C:19 12.95 -11.78 O 11.74 -11.11 O 23.18 -10.73 O 11.74 -16.85 O 20.30 -11.78 O 14.25 -16.86 O 12.99 -16.12 C:2 10.47 -13.24 C:3 10.47 -14.72 C:12 15.50 -10.32 C:11 14.25 -11.07 C:15 18.09 -12.90 C:23 20.37 -7.64 C:7 15.50 -14.72 O 20.90 -10.03 C:24 21.73 -7.34 C:25 22.67 -8.37 C:1 11.74 -12.49 C:26 22.26 -9.72 C:13 16.79 -11.07 C:14 16.79 -12.49 C:4 11.74 -15.47 C:20 18.52 -9.25 C:16 18.91 -11.78 C:6 14.25 -15.47 C:22 19.93 -8.96 C:8 15.50 -13.24 C:9 14.25 -12.49 C:17 18.09 -10.61 C:10 12.95 -13.24 C:5 12.95 -14.72 33 1 -2 34 2 -1 35 3 -2 4 23 1 5 24 1 30 6 -2 36 7 -1 37 8 -1 9 25 2 10 26 2 29 11 -1 31 12 -2 32 13 -2 38 14 -1 15 16 2 15 25 1 16 29 1 17 18 1 17 27 1 18 35 1 19 28 1 19 31 1 20 23 1 20 33 1 21 32 1 21 34 1 22 26 1 22 33 1 23 24 2 24 26 1 25 37 1 27 28 2 27 36 1 28 34 1 29 38 1 30 33 1 30 36 1 31 36 1 32 38 1 34 35 1 35 37 1 37 38 1', '38 42 H 19.93 -9.96 H 15.50 -12.14 H 14.25 -13.55 C 22.16 -6.02 C 24.03 -8.10 C 17.59 -8.19 C 17.28 -9.48 C 12.95 -11.78 O 11.74 -11.11 O 23.18 -10.73 O 11.74 -16.85 O 20.30 -11.78 O 14.25 -16.86 O 12.99 -16.12 C 10.47 -13.24 C 10.47 -14.72 C 15.50 -10.32 C 14.25 -11.07 C 18.09 -12.90 C 20.37 -7.64 C 15.50 -14.72 O 20.90 -10.03 C 21.73 -7.34 C 22.67 -8.37 C 11.74 -12.49 C 22.26 -9.72 C 16.79 -11.07 C 16.79 -12.49 C 11.74 -15.47 C 18.52 -9.25 C 18.91 -11.78 C 14.25 -15.47 C 19.93 -8.96 C 15.50 -13.24 C 14.25 -12.49 C 18.09 -10.61 C 12.95 -13.24 C 12.95 -14.72 33 1 -2 34 2 -1 35 3 -2 4 23 1 5 24 1 30 6 -2 36 7 -1 37 8 -1 9 25 2 10 26 2 29 11 -1 31 12 -2 32 13 -2 38 14 -1 15 16 2 15 25 1 16 29 1 17 18 1 17 27 1 18 35 1 19 28 1 19 31 1 20 23 1 20 33 1 21 32 1 21 34 1 22 26 1 22 33 1 23 24 2 24 26 1 25 37 1 27 28 2 27 36 1 28 34 1 29 38 1 30 33 1 30 36 1 31 36 1 32 38 1 34 35 1 35 37 1 37 38 1', '38 42 H 19.93 -9.96 H 15.50 -12.14 H 14.25 -13.55 C:20 22.16 -6.02 C:13 24.03 -8.10 C:12 17.59 -8.19 C:26 17.28 -9.48 C:11 12.95 -11.78 O 11.74 -11.11 O 23.18 -10.73 O 11.74 -16.85 O 20.30 -11.78 O 14.25 -16.86 O 12.99 -16.12 C:127 10.47 -13.24 C:148 10.47 -14.72 C:25 15.50 -10.32 C:25 14.25 -11.07 C:41 18.09 -12.90 C:33 20.37 -7.64 C:36 15.50 -14.72 O 20.90 -10.03 C:149 21.73 -7.34 C:122 22.67 -8.37 C:202 11.74 -12.49 C:167 22.26 -9.72 C:139 16.79 -11.07 C:135 16.79 -12.49 C:66 11.74 -15.47 C:42 18.52 -9.25 C:81 18.91 -11.78 C:62 14.25 -15.47 C:79 19.93 -8.96 C:37 15.50 -13.24 C:43 14.25 -12.49 C:53 18.09 -10.61 C:58 12.95 -13.24 C:81 12.95 -14.72 33 1 -2 34 2 -1 35 3 -2 4 23 1 5 24 1 30 6 -2 36 7 -1 37 8 -1 9 25 2 10 26 2 29 11 -1 31 12 -2 32 13 -2 38 14 -1 15 16 2 15 25 1 16 29 1 17 18 1 17 27 1 18 35 1 19 28 1 19 31 1 20 23 1 20 33 1 21 32 1 21 34 1 22 26 1 22 33 1 23 24 2 24 26 1 25 37 1 27 28 2 27 36 1 28 34 1 29 38 1 30 33 1 30 36 1 31 36 1 32 38 1 34 35 1 35 37 1 37 38 1', 'C28H38O7', 486.319, 'P', 'np07_747_2', 4968, '', '', '1', 34, NULL, NULL),
(19804, 'Tubocapsenolide G', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]5([C@@H:20]([CH3:21])[C@@:17]1([CH3:18])[C:13]4=[C:14]([CH2:15][C@H:16]1O)[C@:8]3([H])[CH2:7][C@H:6](Cl)[C@:5]2(O)[C@@H:4](O)[CH:3]=[CH:2][C:1](=O)[C@:10]2([CH3:19])[C@@:9]3([H])[CH2:11][CH2:12]4)[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O5', '[H][C@]5([C@@H](C)[C@@]1(C)C4=C(C[C@H]1O)[C@]3([H])C[C@H](Cl)[C@]2(O)[C@@H](O)C=CC(=O)[C@]2(C)[C@@]3([H])CC4)CC(C)=C(C)C(=O)O5', '[H][C@:79]5([C@@H:40]([CH3:13])[C@@:54]1([CH3:25])[C:139]4=[C:133]([CH2:41][C@H:82]1O)[C@:36]3([H])[CH2:38][C@H:67](Cl)[C@:78]2(O)[C@@H:66](O)[CH:143]=[CH:128][C:200](=O)[C@:57]2([CH3:10])[C@@:43]3([H])[CH2:24][CH2:24]4)[CH2:35][C:150]([CH3:9999])=[C:122]([CH3:12])[C:166](=O)O5', '38 42 H 19.95 -9.98 H 15.50 -12.16 H 14.27 -13.57 C:28 22.19 -6.04 C:27 24.06 -8.12 C:21 17.60 -8.21 C:18 17.29 -9.50 C:19 12.96 -11.80 O 11.75 -11.13 O 23.21 -10.74 O 11.75 -16.86 O 20.32 -11.80 O 13.00 -16.13 Cl 14.27 -16.86 C:2 10.48 -13.26 C:3 10.48 -14.74 C:12 15.50 -10.34 C:11 14.27 -11.09 C:15 18.11 -12.92 C:23 20.39 -7.66 C:7 15.50 -14.74 O 20.91 -10.05 C:24 21.76 -7.36 C:25 22.69 -8.39 C:1 11.75 -12.51 C:26 22.29 -9.74 C:13 16.80 -11.09 C:14 16.80 -12.51 C:4 11.75 -15.48 C:20 18.54 -9.27 C:16 18.92 -11.80 C:6 14.27 -15.48 C:22 19.95 -8.97 C:8 15.50 -13.26 C:9 14.27 -12.51 C:17 18.11 -10.63 C:10 12.96 -13.26 C:5 12.96 -14.74 33 1 -2 34 2 -1 35 3 -2 4 23 1 5 24 1 30 6 -2 36 7 -1 37 8 -1 9 25 2 10 26 2 29 11 -1 31 12 -2 38 13 -1 32 14 -2 15 16 2 15 25 1 16 29 1 17 18 1 17 27 1 18 35 1 19 28 1 19 31 1 20 23 1 20 33 1 21 32 1 21 34 1 22 26 1 22 33 1 23 24 2 24 26 1 25 37 1 27 28 2 27 36 1 28 34 1 29 38 1 30 33 1 30 36 1 31 36 1 32 38 1 34 35 1 35 37 1 37 38 1', '38 42 H 19.95 -9.98 H 15.50 -12.16 H 14.27 -13.57 C 22.19 -6.04 C 24.06 -8.12 C 17.60 -8.21 C 17.29 -9.50 C 12.96 -11.80 O 11.75 -11.13 O 23.21 -10.74 O 11.75 -16.86 O 20.32 -11.80 O 13.00 -16.13 Cl 14.27 -16.86 C 10.48 -13.26 C 10.48 -14.74 C 15.50 -10.34 C 14.27 -11.09 C 18.11 -12.92 C 20.39 -7.66 C 15.50 -14.74 O 20.91 -10.05 C 21.76 -7.36 C 22.69 -8.39 C 11.75 -12.51 C 22.29 -9.74 C 16.80 -11.09 C 16.80 -12.51 C 11.75 -15.48 C 18.54 -9.27 C 18.92 -11.80 C 14.27 -15.48 C 19.95 -8.97 C 15.50 -13.26 C 14.27 -12.51 C 18.11 -10.63 C 12.96 -13.26 C 12.96 -14.74 33 1 -2 34 2 -1 35 3 -2 4 23 1 5 24 1 30 6 -2 36 7 -1 37 8 -1 9 25 2 10 26 2 29 11 -1 31 12 -2 38 13 -1 32 14 -2 15 16 2 15 25 1 16 29 1 17 18 1 17 27 1 18 35 1 19 28 1 19 31 1 20 23 1 20 33 1 21 32 1 21 34 1 22 26 1 22 33 1 23 24 2 24 26 1 25 37 1 27 28 2 27 36 1 28 34 1 29 38 1 30 33 1 30 36 1 31 36 1 32 38 1 34 35 1 35 37 1 37 38 1', '38 42 H 19.95 -9.98 H 15.50 -12.16 H 14.27 -13.57 C 22.19 -6.04 C:12 24.06 -8.12 C:13 17.60 -8.21 C:25 17.29 -9.50 C:10 12.96 -11.80 O 11.75 -11.13 O 23.21 -10.74 O 11.75 -16.86 O 20.32 -11.80 O 13.00 -16.13 Cl 14.27 -16.86 C:128 10.48 -13.26 C:143 10.48 -14.74 C:24 15.50 -10.34 C:24 14.27 -11.09 C:41 18.11 -12.92 C:35 20.39 -7.66 C:38 15.50 -14.74 O 20.91 -10.05 C:150 21.76 -7.36 C:122 22.69 -8.39 C:200 11.75 -12.51 C:166 22.29 -9.74 C:139 16.80 -11.09 C:133 16.80 -12.51 C:66 11.75 -15.48 C:40 18.54 -9.27 C:82 18.92 -11.80 C:67 14.27 -15.48 C:79 19.95 -8.97 C:36 15.50 -13.26 C:43 14.27 -12.51 C:54 18.11 -10.63 C:57 12.96 -13.26 C:78 12.96 -14.74 33 1 -2 34 2 -1 35 3 -2 4 23 1 5 24 1 30 6 -2 36 7 -1 37 8 -1 9 25 2 10 26 2 29 11 -1 31 12 -2 38 13 -1 32 14 -2 15 16 2 15 25 1 16 29 1 17 18 1 17 27 1 18 35 1 19 28 1 19 31 1 20 23 1 20 33 1 21 32 1 21 34 1 22 26 1 22 33 1 23 24 2 24 26 1 25 37 1 27 28 2 27 36 1 28 34 1 29 38 1 30 33 1 30 36 1 31 36 1 32 38 1 34 35 1 35 37 1 37 38 1', 'C28H37ClO6', 504.773, 'C', 'np07_747_3', 4968, '', '', '1', 34, NULL, NULL),
(19805, 'Tubocapsanolide A', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:22]7([C@@H:20]([CH3:21])[C@@:17]16O[C@@H:16]1[CH2:15][C@@:14]5([H])[C@:8]4([H])[CH2:7][C@H:6]2O[C@:5]23[C@@H:4](O)[CH:3]=[CH:2][C:1](=O)[C@:10]3([CH3:19])[C@@:9]4([H])[CH2:11][CH2:12][C@@:13]56[CH3:18])[CH2:23][C:24]([CH3:28])=[C:25]([CH3:27])[C:26](=O)O7', '[H][C@]7([C@@H](C)[C@@]16O[C@@H]1C[C@@]5([H])[C@]4([H])C[C@H]2O[C@]23[C@@H](O)C=CC(=O)[C@]3(C)[C@@]4([H])CC[C@@]56C)CC(C)=C(C)C(=O)O7', '[H][C@:76]7([C@@H:34]([CH3:13])[C@@:71]16O[C@@H:61]1[CH2:28][C@@:46]5([H])[C@:29]4([H])[CH2:31][C@H:60]2O[C@:65]23[C@@H:70](O)[CH:145]=[CH:132][C:202](=O)[C@:49]3([CH3:17])[C@@:45]4([H])[CH2:22][CH2:33][C@@:42]56[CH3:16])[CH2:34][C:149]([CH3:20])=[C:122]([CH3:13])[C:166](=O)O7', '38 44 H 19.97 -9.96 H 14.26 -13.56 H 15.51 -12.15 H 16.81 -13.56 C:28 22.21 -6.01 C:27 24.09 -8.09 C:21 17.61 -8.18 C:18 16.81 -9.64 C:19 12.94 -11.78 O 11.73 -11.12 O 23.24 -10.74 O 11.73 -16.88 C:2 10.45 -13.25 C:3 10.45 -14.75 C:11 14.26 -11.08 C:12 15.51 -10.34 C:23 20.41 -7.64 C:7 15.51 -14.75 C:15 18.12 -12.92 O 20.94 -10.03 O 13.01 -16.16 O 19.51 -10.51 C:24 21.78 -7.34 C:25 22.72 -8.38 C:1 11.73 -12.50 C:26 22.31 -9.72 C:4 11.73 -15.50 C:20 18.55 -9.26 C:6 14.26 -15.50 C:16 18.95 -11.78 C:22 19.97 -8.96 C:9 14.26 -12.50 C:8 15.51 -13.25 C:14 16.81 -12.50 C:13 16.81 -11.08 C:10 12.94 -13.25 C:5 12.94 -14.75 C:17 18.12 -10.62 31 1 -2 32 2 -2 33 3 -1 34 4 -2 5 23 1 6 24 1 28 7 -2 35 8 -1 36 9 -1 10 25 2 11 26 2 27 12 -1 13 14 2 13 25 1 14 27 1 15 16 1 15 32 1 16 35 1 17 23 1 17 31 1 18 29 1 18 33 1 19 30 1 19 34 1 20 26 1 20 31 1 29 21 -1 37 21 -1 30 22 -2 38 22 -2 23 24 2 24 26 1 25 36 1 27 37 1 28 31 1 28 38 1 29 37 1 30 38 1 32 33 1 32 36 1 33 34 1 34 35 1 35 38 1 36 37 1', '38 44 H 19.97 -9.96 H 14.26 -13.56 H 15.51 -12.15 H 16.81 -13.56 C 22.21 -6.01 C 24.09 -8.09 C 17.61 -8.18 C 16.81 -9.64 C 12.94 -11.78 O 11.73 -11.12 O 23.24 -10.74 O 11.73 -16.88 C 10.45 -13.25 C 10.45 -14.75 C 14.26 -11.08 C 15.51 -10.34 C 20.41 -7.64 C 15.51 -14.75 C 18.12 -12.92 O 20.94 -10.03 O 13.01 -16.16 O 19.51 -10.51 C 21.78 -7.34 C 22.72 -8.38 C 11.73 -12.50 C 22.31 -9.72 C 11.73 -15.50 C 18.55 -9.26 C 14.26 -15.50 C 18.95 -11.78 C 19.97 -8.96 C 14.26 -12.50 C 15.51 -13.25 C 16.81 -12.50 C 16.81 -11.08 C 12.94 -13.25 C 12.94 -14.75 C 18.12 -10.62 31 1 -2 32 2 -2 33 3 -1 34 4 -2 5 23 1 6 24 1 28 7 -2 35 8 -1 36 9 -1 10 25 2 11 26 2 27 12 -1 13 14 2 13 25 1 14 27 1 15 16 1 15 32 1 16 35 1 17 23 1 17 31 1 18 29 1 18 33 1 19 30 1 19 34 1 20 26 1 20 31 1 29 21 -1 37 21 -1 30 22 -2 38 22 -2 23 24 2 24 26 1 25 36 1 27 37 1 28 31 1 28 38 1 29 37 1 30 38 1 32 33 1 32 36 1 33 34 1 34 35 1 35 38 1 36 37 1', '38 44 H 19.97 -9.96 H 14.26 -13.56 H 15.51 -12.15 H 16.81 -13.56 C:20 22.21 -6.01 C:13 24.09 -8.09 C:13 17.61 -8.18 C:16 16.81 -9.64 C:17 12.94 -11.78 O 11.73 -11.12 O 23.24 -10.74 O 11.73 -16.88 C:132 10.45 -13.25 C:145 10.45 -14.75 C:22 14.26 -11.08 C:33 15.51 -10.34 C:34 20.41 -7.64 C:31 15.51 -14.75 C:28 18.12 -12.92 O 20.94 -10.03 O 13.01 -16.16 O 19.51 -10.51 C:149 21.78 -7.34 C:122 22.72 -8.38 C:202 11.73 -12.50 C:166 22.31 -9.72 C:70 11.73 -15.50 C:34 18.55 -9.26 C:60 14.26 -15.50 C:61 18.95 -11.78 C:76 19.97 -8.96 C:45 14.26 -12.50 C:29 15.51 -13.25 C:46 16.81 -12.50 C:42 16.81 -11.08 C:49 12.94 -13.25 C:65 12.94 -14.75 C:71 18.12 -10.62 31 1 -2 32 2 -2 33 3 -1 34 4 -2 5 23 1 6 24 1 28 7 -2 35 8 -1 36 9 -1 10 25 2 11 26 2 27 12 -1 13 14 2 13 25 1 14 27 1 15 16 1 15 32 1 16 35 1 17 23 1 17 31 1 18 29 1 18 33 1 19 30 1 19 34 1 20 26 1 20 31 1 29 21 -1 37 21 -1 30 22 -2 38 22 -2 23 24 2 24 26 1 25 36 1 27 37 1 28 31 1 28 38 1 29 37 1 30 38 1 32 33 1 32 36 1 33 34 1 34 35 1 35 38 1 36 37 1', 'C28H36O6', 468.328, 'P', 'np07_747_4', 4968, '', '', '1', 34, NULL, NULL),
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(19815, 'Anomanolide D', '', 'Steroids', 'Ergostanes', 'Withanolides', '[H][C@:9]45[CH2:11][CH2:12][C@@:13]1([CH3:18])[C@@:14]([H])([CH2:15][C@@H:16](O)[C@:17]1(O)[CH:20]2[CH2:21][C@:24]3([CH3:28])[CH2:23][C@@H:22]2O[C:26](=O)[C@:25]3([CH3:27])O)[C@:8]4([H])[CH2:7][C@H:6](Cl)[C@:5]6(O)[C@@H:4](O)[CH:3]=[CH:2][C:1](=O)[C@:10]56[CH3:19]', '[H][C@]45CC[C@@]1(C)[C@@]([H])(C[C@@H](O)[C@]1(O)C2C[C@]3(C)C[C@@H]2OC(=O)[C@]3(C)O)[C@]4([H])C[C@H](Cl)[C@]6(O)[C@@H](O)C=CC(=O)[C@]56C', '[H][C@:46]45[CH2:23][CH2:33][C@@:48]1([CH3:16])[C@@:48]([H])([CH2:36][C@@H:75](O)[C@:82]1(O)[CH:54]2[CH2:35][C@:48]3([CH3:20])[CH2:41][C@@H:84]2O[C:179](=O)[C@:77]3([CH3:25])O)[C@:35]4([H])[CH2:40][C@H:66](Cl)[C@:80]6(O)[C@@H:65](O)[CH:147]=[CH:126][C:202](=O)[C@:58]56[CH3:10]', '40 45 H 15.39 -14.07 H 16.62 -12.68 H 17.91 -14.07 C:27 21.39 -5.85 C:28 22.85 -7.85 C:18 17.91 -10.21 C:19 14.08 -12.31 O 12.88 -11.63 O 19.57 -5.44 O 12.88 -17.39 O 21.44 -12.31 O 22.41 -6.76 O 14.08 -16.65 O 20.57 -11.50 Cl 15.39 -17.39 C:2 11.62 -13.77 C:3 11.62 -15.24 C:11 15.39 -11.63 C:12 16.62 -10.89 C:15 19.21 -13.43 C:7 16.62 -15.24 C:23 19.93 -8.19 C:21 20.94 -9.65 O 18.66 -7.59 C:1 12.87 -13.02 C:26 19.79 -6.80 C:4 12.88 -15.99 C:16 20.04 -12.31 C:6 15.39 -15.99 C:22 18.57 -8.96 C:20 19.60 -9.87 C:25 21.10 -7.19 C:24 21.62 -8.45 C:9 15.39 -13.02 C:8 16.62 -13.77 C:14 17.91 -13.02 C:13 17.91 -11.63 C:10 14.08 -13.77 C:5 14.08 -15.24 C:17 19.21 -11.18 34 1 -2 35 2 -1 36 3 -2 32 4 -1 33 5 -1 37 6 -1 38 7 -1 8 25 2 9 26 2 27 10 -1 28 11 -2 32 12 -2 39 13 -1 40 14 -2 29 15 -2 16 17 2 16 25 1 17 27 1 18 19 1 18 34 1 19 37 1 20 28 1 20 36 1 21 29 1 21 35 1 30 22 -1 33 22 -1 23 31 1 23 33 1 24 26 1 24 30 1 25 38 1 26 32 1 27 39 1 28 40 1 29 39 1 30 31 1 31 40 1 32 33 1 34 35 1 34 38 1 35 36 1 36 37 1 37 40 1 38 39 1', '40 45 H 15.39 -14.07 H 16.62 -12.68 H 17.91 -14.07 C 21.39 -5.85 C 22.85 -7.85 C 17.91 -10.21 C 14.08 -12.31 O 12.88 -11.63 O 19.57 -5.44 O 12.88 -17.39 O 21.44 -12.31 O 22.41 -6.76 O 14.08 -16.65 O 20.57 -11.50 Cl 15.39 -17.39 C 11.62 -13.77 C 11.62 -15.24 C 15.39 -11.63 C 16.62 -10.89 C 19.21 -13.43 C 16.62 -15.24 C 19.93 -8.19 C 20.94 -9.65 O 18.66 -7.59 C 12.87 -13.02 C 19.79 -6.80 C 12.88 -15.99 C 20.04 -12.31 C 15.39 -15.99 C 18.57 -8.96 C 19.60 -9.87 C 21.10 -7.19 C 21.62 -8.45 C 15.39 -13.02 C 16.62 -13.77 C 17.91 -13.02 C 17.91 -11.63 C 14.08 -13.77 C 14.08 -15.24 C 19.21 -11.18 34 1 -2 35 2 -1 36 3 -2 32 4 -1 33 5 -1 37 6 -1 38 7 -1 8 25 2 9 26 2 27 10 -1 28 11 -2 32 12 -2 39 13 -1 40 14 -2 29 15 -2 16 17 2 16 25 1 17 27 1 18 19 1 18 34 1 19 37 1 20 28 1 20 36 1 21 29 1 21 35 1 30 22 -1 33 22 -1 23 31 1 23 33 1 24 26 1 24 30 1 25 38 1 26 32 1 27 39 1 28 40 1 29 39 1 30 31 1 31 40 1 32 33 1 34 35 1 34 38 1 35 36 1 36 37 1 37 40 1 38 39 1', '40 45 H 15.39 -14.07 H 16.62 -12.68 H 17.91 -14.07 C:25 21.39 -5.85 C:20 22.85 -7.85 C:16 17.91 -10.21 C:10 14.08 -12.31 O 12.88 -11.63 O 19.57 -5.44 O 12.88 -17.39 O 21.44 -12.31 O 22.41 -6.76 O 14.08 -16.65 O 20.57 -11.50 Cl 15.39 -17.39 C:126 11.62 -13.77 C:147 11.62 -15.24 C:23 15.39 -11.63 C:33 16.62 -10.89 C:36 19.21 -13.43 C:40 16.62 -15.24 C:41 19.93 -8.19 C:35 20.94 -9.65 O 18.66 -7.59 C:202 12.87 -13.02 C:179 19.79 -6.80 C:65 12.88 -15.99 C:75 20.04 -12.31 C:66 15.39 -15.99 C:84 18.57 -8.96 C:54 19.60 -9.87 C:77 21.10 -7.19 C:48 21.62 -8.45 C:46 15.39 -13.02 C:35 16.62 -13.77 C:48 17.91 -13.02 C:48 17.91 -11.63 C:58 14.08 -13.77 C:80 14.08 -15.24 C:82 19.21 -11.18 34 1 -2 35 2 -1 36 3 -2 32 4 -1 33 5 -1 37 6 -1 38 7 -1 8 25 2 9 26 2 27 10 -1 28 11 -2 32 12 -2 39 13 -1 40 14 -2 29 15 -2 16 17 2 16 25 1 17 27 1 18 19 1 18 34 1 19 37 1 20 28 1 20 36 1 21 29 1 21 35 1 30 22 -1 33 22 -1 23 31 1 23 33 1 24 26 1 24 30 1 25 38 1 26 32 1 27 39 1 28 40 1 29 39 1 30 31 1 31 40 1 32 33 1 34 35 1 34 38 1 35 36 1 36 37 1 37 40 1 38 39 1', 'C28H39ClO8', 538.771, 'P', 'np07_747_16', 4968, '', '', '1', 34, 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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