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
(5523, '', '(1S,4aS,8aS)-N-methoxy-N-methyl1-(2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8-octahydronaphthalenyl)acetamide', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]12[CH2:6][CH:7]=[C:8]([CH3:17])[C@H:9]([CH2:11][C:12](=O)N([CH3:16])O[CH3:15])[C@@:10]1([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]2([CH3:19])[CH3:18]', '[H][C@@]12CC=C(C)[C@H](CC(=O)N(C)OC)[C@@]1(C)CCC[C@@]2(C)C', '[H][C@@:49]12[CH2:24][CH:122]=[C:134]([CH3:22])[C@H:50]([CH2:29][C:175](=O)N([CH3:33])O[CH3:61])[C@@:36]1([CH3:14])[CH2:39][CH2:19][CH2:42][C@@:33]2([CH3:21])[CH3:33]', '22 23 H 14.93 -15.09 C:15 18.62 -6.34 C:17 18.62 -12.00 C:16 16.16 -7.74 C:19 12.75 -15.89 C:18 14.65 -15.90 C:20 14.93 -11.29 O 18.61 -10.57 C:7 17.40 -14.14 C:2 12.47 -12.72 C:6 16.16 -14.85 C:3 12.47 -14.14 C:1 13.70 -12.00 C:11 16.16 -10.57 O 18.62 -7.74 C:8 17.40 -12.72 C:12 17.40 -9.87 C:9 16.16 -12.00 N 17.40 -8.45 C:4 13.70 -14.85 C:10 14.93 -12.72 C:5 14.93 -14.14 22 1 -2 2 15 1 3 16 1 4 19 1 20 5 -1 20 6 -2 21 7 -1 8 17 2 9 11 1 9 16 2 10 12 1 10 13 1 11 22 1 12 20 1 13 21 1 14 17 1 18 14 -1 15 19 1 16 18 1 17 19 1 18 21 1 20 22 1 21 22 1', '22 23 H 14.93 -15.09 C 18.62 -6.34 C 18.62 -12.00 C 16.16 -7.74 C 12.75 -15.89 C 14.65 -15.90 C 14.93 -11.29 O 18.61 -10.57 C 17.40 -14.14 C 12.47 -12.72 C 16.16 -14.85 C 12.47 -14.14 C 13.70 -12.00 C 16.16 -10.57 O 18.62 -7.74 C 17.40 -12.72 C 17.40 -9.87 C 16.16 -12.00 N 17.40 -8.45 C 13.70 -14.85 C 14.93 -12.72 C 14.93 -14.14 22 1 -2 2 15 1 3 16 1 4 19 1 20 5 -1 20 6 -2 21 7 -1 8 17 2 9 11 1 9 16 2 10 12 1 10 13 1 11 22 1 12 20 1 13 21 1 14 17 1 18 14 -1 15 19 1 16 18 1 17 19 1 18 21 1 20 22 1 21 22 1', '22 23 H 14.93 -15.09 C:61 18.62 -6.34 C:22 18.62 -12.00 C:33 16.16 -7.74 C:21 12.75 -15.89 C:33 14.65 -15.90 C:14 14.93 -11.29 O 18.61 -10.57 C:122 17.40 -14.14 C:19 12.47 -12.72 C:24 16.16 -14.85 C:42 12.47 -14.14 C:39 13.70 -12.00 C:29 16.16 -10.57 O 18.62 -7.74 C:134 17.40 -12.72 C:175 17.40 -9.87 C:50 16.16 -12.00 N 17.40 -8.45 C:33 13.70 -14.85 C:36 14.93 -12.72 C:49 14.93 -14.14 22 1 -2 2 15 1 3 16 1 4 19 1 20 5 -1 20 6 -2 21 7 -1 8 17 2 9 11 1 9 16 2 10 12 1 10 13 1 11 22 1 12 20 1 13 21 1 14 17 1 18 14 -1 15 19 1 16 18 1 17 19 1 18 21 1 20 22 1 21 22 1', 'C18H31NO2', 293.206, 'C', 'np02_661_13', 469, '', '', '1', 1, NULL, NULL),
(5524, '', '15,16-Epoxy-12-oxolabda-7,13(16),14-triene ', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[CH2:6][CH:7]=[C:8]([CH3:17])[C@H:9]([CH2:11][C:12](=O)[c:13]1[cH:14][cH:15]o[cH:16]1)[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:18])[CH3:19]', '[H][C@@]23CC=C(C)[C@H](CC(=O)c1ccoc1)[C@@]2(C)CCC[C@]3(C)C', '[H][C@@:46]23[CH2:24][CH:122]=[C:134]([CH3:22])[C@H:48]([CH2:38][C:195](=O)[c:128]1[cH:109][cH:146]o[cH:144]1)[C@@:36]2([CH3:14])[CH2:39][CH2:19][CH2:42][C@:33]3([CH3:33])[CH3:22]', '23 25 H 14.95 -15.17 C:17 18.63 -12.07 C:18 14.67 -15.97 C:19 12.76 -15.96 C:20 14.95 -11.36 O 18.61 -10.65 C:7 17.40 -14.21 C:15 18.10 -6.35 C:14 18.55 -7.68 C:16 16.27 -7.68 C:2 12.48 -12.79 C:6 16.17 -14.93 C:3 12.48 -14.21 C:1 13.72 -12.07 C:11 16.17 -10.65 O 16.70 -6.35 C:8 17.40 -12.79 C:12 17.40 -9.94 C:13 17.40 -8.52 C:9 16.17 -12.07 C:4 13.72 -14.93 C:5 14.95 -14.21 C:10 14.95 -12.79 22 1 -2 2 17 1 21 3 -2 21 4 -1 23 5 -1 6 18 2 7 12 1 7 17 2 8 9 2 8 16 1 9 19 1 10 16 1 10 19 2 11 13 1 11 14 1 12 22 1 13 21 1 14 23 1 15 18 1 20 15 -1 17 20 1 18 19 1 20 23 1 21 22 1 22 23 1', '23 25 H 14.95 -15.17 C 18.63 -12.07 C 14.67 -15.97 C 12.76 -15.96 C 14.95 -11.36 O 18.61 -10.65 C 17.40 -14.21 C 18.10 -6.35 C 18.55 -7.68 C 16.27 -7.68 C 12.48 -12.79 C 16.17 -14.93 C 12.48 -14.21 C 13.72 -12.07 C 16.17 -10.65 O 16.70 -6.35 C 17.40 -12.79 C 17.40 -9.94 C 17.40 -8.52 C 16.17 -12.07 C 13.72 -14.93 C 14.95 -14.21 C 14.95 -12.79 22 1 -2 2 17 1 21 3 -2 21 4 -1 23 5 -1 6 18 2 7 12 1 7 17 2 8 9 2 8 16 1 9 19 1 10 16 1 10 19 2 11 13 1 11 14 1 12 22 1 13 21 1 14 23 1 15 18 1 20 15 -1 17 20 1 18 19 1 20 23 1 21 22 1 22 23 1', '23 25 H 14.95 -15.17 C:22 18.63 -12.07 C:33 14.67 -15.97 C:22 12.76 -15.96 C:14 14.95 -11.36 O 18.61 -10.65 C:122 17.40 -14.21 C:146 18.10 -6.35 C:109 18.55 -7.68 C:144 16.27 -7.68 C:19 12.48 -12.79 C:24 16.17 -14.93 C:42 12.48 -14.21 C:39 13.72 -12.07 C:38 16.17 -10.65 O 16.70 -6.35 C:134 17.40 -12.79 C:195 17.40 -9.94 C:128 17.40 -8.52 C:48 16.17 -12.07 C:33 13.72 -14.93 C:46 14.95 -14.21 C:36 14.95 -12.79 22 1 -2 2 17 1 21 3 -2 21 4 -1 23 5 -1 6 18 2 7 12 1 7 17 2 8 9 2 8 16 1 9 19 1 10 16 1 10 19 2 11 13 1 11 14 1 12 22 1 13 21 1 14 23 1 15 18 1 20 15 -1 17 20 1 18 19 1 20 23 1 21 22 1 22 23 1', 'C20H28O2', 300.221, 'C', 'np02_661_14', 469, '', '', '1', 1, NULL, NULL),
(5525, '', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[CH2:6][CH:7]=[C:8]([CH3:17])[C@H:9]([CH2:11][C@@H:12](O)[c:13]1[cH:14][cH:15]o[cH:16]1)[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:19])[CH3:18]', '[H][C@@]23CC=C(C)[C@H](C[C@@H](O)c1ccoc1)[C@@]2(C)CCC[C@@]3(C)C', '[H][C@@:50]23[CH2:24][CH:123]=[C:135]([CH3:22])[C@H:51]([CH2:36][C@@H:68](O)[c:130]1[cH:109][cH:143]o[cH:139]1)[C@@:36]2([CH3:14])[CH2:39][CH2:19][CH2:42][C@@:33]3([CH3:22])[CH3:33]', '23 25 H 14.95 -15.17 C:17 18.63 -12.07 C:19 12.76 -15.96 C:18 14.67 -15.97 C:20 14.95 -11.36 O 18.61 -10.64 C:7 17.40 -14.21 C:15 18.10 -6.35 C:14 18.55 -7.68 C:16 16.27 -7.68 C:2 12.48 -12.79 C:6 16.17 -14.93 C:3 12.48 -14.21 C:1 13.72 -12.07 C:11 16.17 -10.65 O 16.70 -6.35 C:8 17.40 -12.79 C:13 17.40 -8.52 C:12 17.40 -9.94 C:9 16.17 -12.07 C:4 13.72 -14.93 C:5 14.95 -14.21 C:10 14.95 -12.79 22 1 -2 2 17 1 21 3 -1 21 4 -2 23 5 -1 19 6 -2 7 12 1 7 17 2 8 9 2 8 16 1 9 18 1 10 16 1 10 18 2 11 13 1 11 14 1 12 22 1 13 21 1 14 23 1 15 19 1 20 15 -1 17 20 1 18 19 1 20 23 1 21 22 1 22 23 1', '23 25 H 14.95 -15.17 C 18.63 -12.07 C 12.76 -15.96 C 14.67 -15.97 C 14.95 -11.36 O 18.61 -10.64 C 17.40 -14.21 C 18.10 -6.35 C 18.55 -7.68 C 16.27 -7.68 C 12.48 -12.79 C 16.17 -14.93 C 12.48 -14.21 C 13.72 -12.07 C 16.17 -10.65 O 16.70 -6.35 C 17.40 -12.79 C 17.40 -8.52 C 17.40 -9.94 C 16.17 -12.07 C 13.72 -14.93 C 14.95 -14.21 C 14.95 -12.79 22 1 -2 2 17 1 21 3 -1 21 4 -2 23 5 -1 19 6 -2 7 12 1 7 17 2 8 9 2 8 16 1 9 18 1 10 16 1 10 18 2 11 13 1 11 14 1 12 22 1 13 21 1 14 23 1 15 19 1 20 15 -1 17 20 1 18 19 1 20 23 1 21 22 1 22 23 1', '23 25 H 14.95 -15.17 C:22 18.63 -12.07 C:22 12.76 -15.96 C:33 14.67 -15.97 C:14 14.95 -11.36 O 18.61 -10.64 C:123 17.40 -14.21 C:143 18.10 -6.35 C:109 18.55 -7.68 C:139 16.27 -7.68 C:19 12.48 -12.79 C:24 16.17 -14.93 C:42 12.48 -14.21 C:39 13.72 -12.07 C:36 16.17 -10.65 O 16.70 -6.35 C:135 17.40 -12.79 C:130 17.40 -8.52 C:68 17.40 -9.94 C:51 16.17 -12.07 C:33 13.72 -14.93 C:50 14.95 -14.21 C:36 14.95 -12.79 22 1 -2 2 17 1 21 3 -1 21 4 -2 23 5 -1 19 6 -2 7 12 1 7 17 2 8 9 2 8 16 1 9 18 1 10 16 1 10 18 2 11 13 1 11 14 1 12 22 1 13 21 1 14 23 1 15 19 1 20 15 -1 17 20 1 18 19 1 20 23 1 21 22 1 22 23 1', 'C20H30O2', 302.221, 'C', 'np02_661_15', 469, '', '', '1', 1, NULL, NULL),
(5526, '', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[CH2:6][CH:7]=[C:8]([CH3:17])[C@H:9]([CH2:11][C@H:12](O)[c:13]1[cH:14][cH:15]o[cH:16]1)[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:18])[CH3:19]', '[H][C@@]23CC=C(C)[C@H](C[C@H](O)c1ccoc1)[C@@]2(C)CCC[C@]3(C)C', '[H][C@@:50]23[CH2:24][CH:123]=[C:135]([CH3:23])[C@H:50]([CH2:36][C@H:68](O)[c:129]1[cH:109][cH:143]o[cH:140]1)[C@@:37]2([CH3:14])[CH2:39][CH2:19][CH2:42][C@:33]3([CH3:33])[CH3:22]', '23 25 H 14.95 -15.17 C:17 18.63 -12.07 C:18 14.67 -15.97 C:19 12.76 -15.96 C:20 14.95 -11.36 O 18.61 -10.64 C:7 17.40 -14.21 C:15 18.10 -6.35 C:14 18.55 -7.68 C:16 16.27 -7.68 C:2 12.48 -12.79 C:6 16.17 -14.93 C:3 12.48 -14.21 C:1 13.72 -12.07 C:11 16.17 -10.65 O 16.70 -6.35 C:8 17.40 -12.79 C:13 17.40 -8.52 C:12 17.40 -9.94 C:9 16.17 -12.07 C:4 13.72 -14.93 C:5 14.95 -14.21 C:10 14.95 -12.79 22 1 -2 2 17 1 21 3 -2 21 4 -1 23 5 -1 19 6 -1 7 12 1 7 17 2 8 9 2 8 16 1 9 18 1 10 16 1 10 18 2 11 13 1 11 14 1 12 22 1 13 21 1 14 23 1 15 19 1 20 15 -1 17 20 1 18 19 1 20 23 1 21 22 1 22 23 1', '23 25 H 14.95 -15.17 C 18.63 -12.07 C 14.67 -15.97 C 12.76 -15.96 C 14.95 -11.36 O 18.61 -10.64 C 17.40 -14.21 C 18.10 -6.35 C 18.55 -7.68 C 16.27 -7.68 C 12.48 -12.79 C 16.17 -14.93 C 12.48 -14.21 C 13.72 -12.07 C 16.17 -10.65 O 16.70 -6.35 C 17.40 -12.79 C 17.40 -8.52 C 17.40 -9.94 C 16.17 -12.07 C 13.72 -14.93 C 14.95 -14.21 C 14.95 -12.79 22 1 -2 2 17 1 21 3 -2 21 4 -1 23 5 -1 19 6 -1 7 12 1 7 17 2 8 9 2 8 16 1 9 18 1 10 16 1 10 18 2 11 13 1 11 14 1 12 22 1 13 21 1 14 23 1 15 19 1 20 15 -1 17 20 1 18 19 1 20 23 1 21 22 1 22 23 1', '23 25 H 14.95 -15.17 C:23 18.63 -12.07 C:33 14.67 -15.97 C:22 12.76 -15.96 C:14 14.95 -11.36 O 18.61 -10.64 C:123 17.40 -14.21 C:143 18.10 -6.35 C:109 18.55 -7.68 C:140 16.27 -7.68 C:19 12.48 -12.79 C:24 16.17 -14.93 C:42 12.48 -14.21 C:39 13.72 -12.07 C:36 16.17 -10.65 O 16.70 -6.35 C:135 17.40 -12.79 C:129 17.40 -8.52 C:68 17.40 -9.94 C:50 16.17 -12.07 C:33 13.72 -14.93 C:50 14.95 -14.21 C:37 14.95 -12.79 22 1 -2 2 17 1 21 3 -2 21 4 -1 23 5 -1 19 6 -1 7 12 1 7 17 2 8 9 2 8 16 1 9 18 1 10 16 1 10 18 2 11 13 1 11 14 1 12 22 1 13 21 1 14 23 1 15 19 1 20 15 -1 17 20 1 18 19 1 20 23 1 21 22 1 22 23 1', 'C20H30O2', 302.221, 'C', 'np02_661_16', 469, '', '', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(5540, '', 'Labda-7,14-dien-13(R)-ol-alpha-L-rhamnopyranoside', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[CH2:6][CH:7]=[C:8]([CH3:17])[C@H:9]([CH2:11][CH2:12][C@:13]([CH3:16])([CH:14]=[CH2:15])O[C@@H:101]1O[C@H:105]([CH3:106])[C@@H:104](O)[C@H:103](O)[C@@H:102]1O)[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:19])[CH3:18]', '[H][C@@]23CC=C(C)[C@H](CC[C@](C)(C=C)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)[C@@]2(C)CCC[C@@]3(C)C', '[H][C@@:50]23[CH2:24][CH:122]=[C:135]([CH3:22])[C@H:55]([CH2:22][CH2:45][C@:80]([CH3:22])([CH:142]=[CH2:116])O[C@@H:95]1O[C@H:68]([CH3:18])[C@@H:74](O)[C@H:72](O)[C@@H:72]1O)[C@@:37]2([CH3:14])[CH2:39][CH2:19][CH2:42][C@@:33]3([CH3:22])[CH3:33]', '32 34 H 14.32 -17.18 C:15 19.26 -10.52 C:17 18.04 -14.07 C:106 18.07 -5.68 C:19 12.15 -17.99 C:18 14.04 -18.00 C:16 16.81 -9.16 C:20 14.32 -13.36 O 15.65 -4.25 O 13.21 -5.63 O 13.19 -8.42 C:14 18.04 -9.84 C:7 16.81 -16.22 C:2 11.87 -14.79 C:11 15.57 -12.65 C:6 15.57 -16.94 C:3 11.87 -16.22 C:1 13.10 -14.07 C:12 16.81 -11.94 O 16.86 -7.75 O 15.61 -9.83 C:8 16.81 -14.79 C:105 16.86 -6.36 C:104 15.65 -5.66 C:103 14.41 -6.34 C:102 14.41 -7.73 C:101 15.63 -8.45 C:9 15.57 -14.07 C:4 13.10 -16.94 C:13 16.81 -10.53 C:5 14.32 -16.22 C:10 14.32 -14.79 31 1 -2 2 12 2 3 22 1 23 4 -1 29 5 -1 29 6 -2 30 7 -2 32 8 -1 24 9 -2 25 10 -1 26 11 -1 12 30 1 13 16 1 13 22 2 14 17 1 14 18 1 15 19 1 28 15 -1 16 31 1 17 29 1 18 32 1 19 30 1 20 23 1 20 27 1 27 21 -1 30 21 -1 22 28 1 23 24 1 24 25 1 25 26 1 26 27 1 28 32 1 29 31 1 31 32 1', '32 34 H 14.32 -17.18 C 19.26 -10.52 C 18.04 -14.07 C 18.07 -5.68 C 12.15 -17.99 C 14.04 -18.00 C 16.81 -9.16 C 14.32 -13.36 O 15.65 -4.25 O 13.21 -5.63 O 13.19 -8.42 C 18.04 -9.84 C 16.81 -16.22 C 11.87 -14.79 C 15.57 -12.65 C 15.57 -16.94 C 11.87 -16.22 C 13.10 -14.07 C 16.81 -11.94 O 16.86 -7.75 O 15.61 -9.83 C 16.81 -14.79 C 16.86 -6.36 C 15.65 -5.66 C 14.41 -6.34 C 14.41 -7.73 C 15.63 -8.45 C 15.57 -14.07 C 13.10 -16.94 C 16.81 -10.53 C 14.32 -16.22 C 14.32 -14.79 31 1 -2 2 12 2 3 22 1 23 4 -1 29 5 -1 29 6 -2 30 7 -2 32 8 -1 24 9 -2 25 10 -1 26 11 -1 12 30 1 13 16 1 13 22 2 14 17 1 14 18 1 15 19 1 28 15 -1 16 31 1 17 29 1 18 32 1 19 30 1 20 23 1 20 27 1 27 21 -1 30 21 -1 22 28 1 23 24 1 24 25 1 25 26 1 26 27 1 28 32 1 29 31 1 31 32 1', '32 34 H 14.32 -17.18 C:116 19.26 -10.52 C:22 18.04 -14.07 C:18 18.07 -5.68 C:22 12.15 -17.99 C:33 14.04 -18.00 C:22 16.81 -9.16 C:14 14.32 -13.36 O 15.65 -4.25 O 13.21 -5.63 O 13.19 -8.42 C:142 18.04 -9.84 C:122 16.81 -16.22 C:19 11.87 -14.79 C:22 15.57 -12.65 C:24 15.57 -16.94 C:42 11.87 -16.22 C:39 13.10 -14.07 C:45 16.81 -11.94 O 16.86 -7.75 O 15.61 -9.83 C:135 16.81 -14.79 C:68 16.86 -6.36 C:74 15.65 -5.66 C:72 14.41 -6.34 C:72 14.41 -7.73 C:95 15.63 -8.45 C:55 15.57 -14.07 C:33 13.10 -16.94 C:80 16.81 -10.53 C:50 14.32 -16.22 C:37 14.32 -14.79 31 1 -2 2 12 2 3 22 1 23 4 -1 29 5 -1 29 6 -2 30 7 -2 32 8 -1 24 9 -2 25 10 -1 26 11 -1 12 30 1 13 16 1 13 22 2 14 17 1 14 18 1 15 19 1 28 15 -1 16 31 1 17 29 1 18 32 1 19 30 1 20 23 1 20 27 1 27 21 -1 30 21 -1 22 28 1 23 24 1 24 25 1 25 26 1 26 27 1 28 32 1 29 31 1 31 32 1', 'C26H44O5', 436.283, 'C', 'np02_1102_6', 401, '', '', '1', 1, NULL, NULL),
(5541, '', '15-nor-Labda-8(17),12E-dien-13,19-dienoic acid', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]12[CH2:6][CH2:7][C:8](=[CH2:17])[C@H:9]([CH2:11][CH:12]=[C:13]([CH3:16])[C:14](=O)O)[C@@:10]1([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]2([CH3:18])[C:19](=O)O', '[H][C@@]12CCC(=C)[C@H](CC=C(C)C(=O)O)[C@@]1(C)CCC[C@]2(C)C(=O)O', '[H][C@@:56]12[CH2:26][CH2:38][C:148](=[CH2:108])[C@H:56]([CH2:24][CH:147]=[C:126]([CH3:12])[C:173](=O)O)[C@@:40]1([CH3:13])[CH2:39][CH2:20][CH2:38][C@:44]2([CH3:29])[C:183](=O)O', '24 25 H 14.35 -14.46 C:17 18.05 -11.37 C:16 15.58 -7.11 C:18 12.17 -15.26 C:20 14.35 -10.66 O 19.27 -7.80 O 15.45 -14.99 O 18.05 -5.71 O 13.65 -16.59 C:12 16.83 -9.24 C:2 11.89 -12.09 C:11 15.58 -9.94 C:7 16.83 -13.51 C:3 11.89 -13.51 C:1 13.12 -11.37 C:6 15.58 -14.22 C:8 16.83 -12.09 C:13 16.83 -7.82 C:14 18.05 -7.11 C:19 14.07 -15.27 C:9 15.58 -11.37 C:5 14.35 -13.51 C:4 13.12 -14.22 C:10 14.35 -12.09 22 1 -2 2 17 2 3 18 1 23 4 -2 24 5 -1 6 19 2 7 20 2 8 19 1 9 20 1 10 12 1 10 18 2 11 14 1 11 15 1 21 12 -1 13 16 1 13 17 1 14 23 1 15 24 1 16 22 1 17 21 1 18 19 1 23 20 -1 21 24 1 22 23 1 22 24 1', '24 25 H 14.35 -14.46 C 18.05 -11.37 C 15.58 -7.11 C 12.17 -15.26 C 14.35 -10.66 O 19.27 -7.80 O 15.45 -14.99 O 18.05 -5.71 O 13.65 -16.59 C 16.83 -9.24 C 11.89 -12.09 C 15.58 -9.94 C 16.83 -13.51 C 11.89 -13.51 C 13.12 -11.37 C 15.58 -14.22 C 16.83 -12.09 C 16.83 -7.82 C 18.05 -7.11 C 14.07 -15.27 C 15.58 -11.37 C 14.35 -13.51 C 13.12 -14.22 C 14.35 -12.09 22 1 -2 2 17 2 3 18 1 23 4 -2 24 5 -1 6 19 2 7 20 2 8 19 1 9 20 1 10 12 1 10 18 2 11 14 1 11 15 1 21 12 -1 13 16 1 13 17 1 14 23 1 15 24 1 16 22 1 17 21 1 18 19 1 23 20 -1 21 24 1 22 23 1 22 24 1', '24 25 H 14.35 -14.46 C:108 18.05 -11.37 C:12 15.58 -7.11 C:29 12.17 -15.26 C:13 14.35 -10.66 O 19.27 -7.80 O 15.45 -14.99 O 18.05 -5.71 O 13.65 -16.59 C:147 16.83 -9.24 C:20 11.89 -12.09 C:24 15.58 -9.94 C:38 16.83 -13.51 C:38 11.89 -13.51 C:39 13.12 -11.37 C:26 15.58 -14.22 C:148 16.83 -12.09 C:126 16.83 -7.82 C:173 18.05 -7.11 C:183 14.07 -15.27 C:56 15.58 -11.37 C:56 14.35 -13.51 C:44 13.12 -14.22 C:40 14.35 -12.09 22 1 -2 2 17 2 3 18 1 23 4 -2 24 5 -1 6 19 2 7 20 2 8 19 1 9 20 1 10 12 1 10 18 2 11 14 1 11 15 1 21 12 -1 13 16 1 13 17 1 14 23 1 15 24 1 16 22 1 17 21 1 18 19 1 23 20 -1 21 24 1 22 23 1 22 24 1', 'C19H28O4', 320.209, 'C', 'np02_1921_1', 1524, '', '', '1', 1, NULL, NULL),
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(5555, '6a-Hydroxynorambreinolide', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@:9]12[CH2:11][C:12](=O)O[C@:8]1([CH3:17])[CH2:7][C@H:6](O)[C@@:5]3([H])[C@@:4]([CH3:18])([CH3:19])[CH2:3][CH2:2][CH2:1][C@:10]23[CH3:20]', '[H][C@]12CC(=O)O[C@]1(C)C[C@H](O)[C@@]3([H])[C@@](C)(C)CCC[C@]23C', '[H][C@:59]12[CH2:29][C:176](=O)O[C@:84]1([CH3:23])[CH2:50][C@H:70](O)[C@@:62]3([H])[C@@:34]([CH3:36])([CH3:22])[CH2:44][CH2:18][CH2:39][C@:36]23[CH3:16]', '21 23 H 16.23 -11.40 H 14.95 -13.53 C:18 14.68 -14.36 C:19 12.75 -14.35 C:17 18.72 -11.82 C:20 14.95 -9.67 O 18.63 -7.61 O 16.21 -14.70 C:2 12.46 -11.12 C:3 12.46 -12.56 C:1 13.70 -10.39 C:11 16.52 -9.00 C:7 17.48 -12.56 O 18.52 -10.14 C:12 17.93 -8.85 C:6 16.20 -13.28 C:4 13.70 -13.28 C:8 17.48 -11.12 C:9 16.20 -10.39 C:10 14.95 -11.12 C:5 14.95 -12.56 19 1 -2 21 2 -2 17 3 -2 17 4 -1 18 5 -1 20 6 -1 7 15 2 16 8 -2 9 10 1 9 11 1 10 17 1 11 20 1 12 15 1 12 19 1 13 16 1 13 18 1 14 15 1 14 18 1 16 21 1 17 21 1 18 19 1 19 20 1 20 21 1', '21 23 H 16.23 -11.40 H 14.95 -13.53 C 14.68 -14.36 C 12.75 -14.35 C 18.72 -11.82 C 14.95 -9.67 O 18.63 -7.61 O 16.21 -14.70 C 12.46 -11.12 C 12.46 -12.56 C 13.70 -10.39 C 16.52 -9.00 C 17.48 -12.56 O 18.52 -10.14 C 17.93 -8.85 C 16.20 -13.28 C 13.70 -13.28 C 17.48 -11.12 C 16.20 -10.39 C 14.95 -11.12 C 14.95 -12.56 19 1 -2 21 2 -2 17 3 -2 17 4 -1 18 5 -1 20 6 -1 7 15 2 16 8 -2 9 10 1 9 11 1 10 17 1 11 20 1 12 15 1 12 19 1 13 16 1 13 18 1 14 15 1 14 18 1 16 21 1 17 21 1 18 19 1 19 20 1 20 21 1', '21 23 H 16.23 -11.40 H 14.95 -13.53 C:36 14.68 -14.36 C:22 12.75 -14.35 C:23 18.72 -11.82 C:16 14.95 -9.67 O 18.63 -7.61 O 16.21 -14.70 C:18 12.46 -11.12 C:44 12.46 -12.56 C:39 13.70 -10.39 C:29 16.52 -9.00 C:50 17.48 -12.56 O 18.52 -10.14 C:176 17.93 -8.85 C:70 16.20 -13.28 C:34 13.70 -13.28 C:84 17.48 -11.12 C:59 16.20 -10.39 C:36 14.95 -11.12 C:62 14.95 -12.56 19 1 -2 21 2 -2 17 3 -2 17 4 -1 18 5 -1 20 6 -1 7 15 2 16 8 -2 9 10 1 9 11 1 10 17 1 11 20 1 12 15 1 12 19 1 13 16 1 13 18 1 14 15 1 14 18 1 16 21 1 17 21 1 18 19 1 19 20 1 20 21 1', 'C16H26O3', 266.185, 'C', 'np96_113_4', 2284, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(5556, '', '6a-Hydroxy-8a-acetoxy-13,14,15,16-tetranorlabdan-12-oic acid', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@:9]1([CH2:11][C:12](=O)O)[C@:8]([CH3:17])(O[C:8001]([CH3:8002])=O)[CH2:7][C@H:6](O)[C@@:5]2([H])[C@@:4]([CH3:18])([CH3:19])[CH2:3][CH2:2][CH2:1][C@:10]12[CH3:20]', '[H][C@]1(CC(=O)O)[C@](C)(OC(C)=O)C[C@H](O)[C@@]2([H])[C@@](C)(C)CCC[C@]12C', '[H][C@:56]1([CH2:32][C:172](=O)O)[C@:9]([CH3:22])(O[C:23]([CH3:170])=O)[CH2:50][C@H:70](O)[C@@:61]2([H])[C@@:35]([CH3:37])([CH3:22])[CH2:45][CH2:19][CH2:40][C@:40]12[CH3:17]', '25 26 H 14.96 -11.80 H 13.70 -13.94 C:8002 19.88 -12.22 C:18 13.23 -14.86 C:19 11.50 -14.75 C:17 16.23 -10.11 C:20 13.70 -10.07 O 18.66 -10.13 O 16.22 -7.20 O 17.47 -9.29 O 14.94 -15.09 C:2 11.21 -11.52 C:3 11.21 -12.97 C:1 12.46 -10.78 C:11 14.93 -9.35 C:7 16.23 -12.97 O 17.45 -12.22 C:8001 18.66 -11.52 C:12 16.23 -8.61 C:6 14.93 -13.69 C:4 12.46 -13.69 C:8 16.23 -11.52 C:9 14.93 -10.78 C:10 13.70 -11.52 C:5 13.70 -12.97 23 1 -2 25 2 -2 3 18 1 21 4 -2 21 5 -1 22 6 -1 24 7 -1 8 18 2 9 19 2 10 19 1 20 11 -2 12 13 1 12 14 1 13 21 1 14 24 1 15 19 1 15 23 1 16 20 1 16 22 1 17 18 1 22 17 -2 20 25 1 21 25 1 22 23 1 23 24 1 24 25 1', '25 26 H 14.96 -11.80 H 13.70 -13.94 C 19.88 -12.22 C 13.23 -14.86 C 11.50 -14.75 C 16.23 -10.11 C 13.70 -10.07 O 18.66 -10.13 O 16.22 -7.20 O 17.47 -9.29 O 14.94 -15.09 C 11.21 -11.52 C 11.21 -12.97 C 12.46 -10.78 C 14.93 -9.35 C 16.23 -12.97 O 17.45 -12.22 C 18.66 -11.52 C 16.23 -8.61 C 14.93 -13.69 C 12.46 -13.69 C 16.23 -11.52 C 14.93 -10.78 C 13.70 -11.52 C 13.70 -12.97 23 1 -2 25 2 -2 3 18 1 21 4 -2 21 5 -1 22 6 -1 24 7 -1 8 18 2 9 19 2 10 19 1 20 11 -2 12 13 1 12 14 1 13 21 1 14 24 1 15 19 1 15 23 1 16 20 1 16 22 1 17 18 1 22 17 -2 20 25 1 21 25 1 22 23 1 23 24 1 24 25 1', '25 26 H 14.96 -11.80 H 13.70 -13.94 C:170 19.88 -12.22 C:37 13.23 -14.86 C:22 11.50 -14.75 C:22 16.23 -10.11 C:17 13.70 -10.07 O 18.66 -10.13 O 16.22 -7.20 O 17.47 -9.29 O 14.94 -15.09 C:19 11.21 -11.52 C:45 11.21 -12.97 C:40 12.46 -10.78 C:32 14.93 -9.35 C:50 16.23 -12.97 O 17.45 -12.22 C:23 18.66 -11.52 C:172 16.23 -8.61 C:70 14.93 -13.69 C:35 12.46 -13.69 C:9 16.23 -11.52 C:56 14.93 -10.78 C:40 13.70 -11.52 C:61 13.70 -12.97 23 1 -2 25 2 -2 3 18 1 21 4 -2 21 5 -1 22 6 -1 24 7 -1 8 18 2 9 19 2 10 19 1 20 11 -2 12 13 1 12 14 1 13 21 1 14 24 1 15 19 1 15 23 1 16 20 1 16 22 1 17 18 1 22 17 -2 20 25 1 21 25 1 22 23 1 23 24 1 24 25 1', 'C18H30O5', 326.205, 'C', 'np96_113_5', 2284, '', '', '1', 1, NULL, NULL),
(5557, 'Yosgadensonol', '', 'Terpenoids', 'Sesterterpenoids', 'Bicarbocyclics', '[H][C@:9]12[CH2:11][CH2:12][C@:13]([CH3:21])([CH:14]=[CH:15][C:16](=O)[CH2:17][CH3:18])O[C@:8]1([CH3:22])[CH2:7][C@H:6](O)[C@@:5]3([H])[C@:4]([CH3:24])([CH3:23])[CH2:3][CH2:2][CH2:1][C@:10]23[CH3:25]', '[H][C@]12CC[C@](C)(C=CC(=O)CC)O[C@]1(C)C[C@H](O)[C@@]3([H])[C@](C)(C)CCC[C@]23C', '[H][C@:55]12[CH2:15][CH2:35][C@:73]([CH3:29])([CH:154]=[CH:125][C:195](=O)[CH2:34][CH3:8])O[C@:75]1([CH3:27])[CH2:54][C@H:69](O)[C@@:62]3([H])[C@:34]([CH3:22])([CH3:36])[CH2:44][CH2:18][CH2:40][C@:38]23[CH3:17]', '28 30 H 13.15 -11.80 H 11.88 -13.92 C:18 21.68 -8.53 C:24 9.70 -14.73 C:23 11.60 -14.74 C:21 15.61 -7.93 C:22 14.41 -10.10 C:25 11.88 -10.06 O 19.24 -7.17 O 13.13 -15.07 C:15 18.04 -9.30 C:14 16.81 -8.62 C:17 20.48 -9.26 C:2 9.41 -11.52 C:3 9.41 -12.95 C:12 14.41 -8.62 C:1 10.65 -10.78 C:11 13.12 -9.34 C:7 14.41 -12.95 O 15.61 -10.78 C:16 19.24 -8.58 C:6 13.12 -13.67 C:4 10.65 -13.67 C:13 15.61 -9.34 C:8 14.41 -11.52 C:9 13.12 -10.78 C:10 11.88 -11.52 C:5 11.88 -12.95 26 1 -2 28 2 -2 3 13 1 23 4 -1 23 5 -2 24 6 -1 25 7 -1 27 8 -1 9 21 2 22 10 -2 11 12 2 11 21 1 12 24 1 13 21 1 14 15 1 14 17 1 15 23 1 16 18 1 16 24 1 17 27 1 18 26 1 19 22 1 19 25 1 20 24 1 20 25 1 22 28 1 23 28 1 25 26 1 26 27 1 27 28 1', '28 30 H 13.15 -11.80 H 11.88 -13.92 C 21.68 -8.53 C 9.70 -14.73 C 11.60 -14.74 C 15.61 -7.93 C 14.41 -10.10 C 11.88 -10.06 O 19.24 -7.17 O 13.13 -15.07 C 18.04 -9.30 C 16.81 -8.62 C 20.48 -9.26 C 9.41 -11.52 C 9.41 -12.95 C 14.41 -8.62 C 10.65 -10.78 C 13.12 -9.34 C 14.41 -12.95 O 15.61 -10.78 C 19.24 -8.58 C 13.12 -13.67 C 10.65 -13.67 C 15.61 -9.34 C 14.41 -11.52 C 13.12 -10.78 C 11.88 -11.52 C 11.88 -12.95 26 1 -2 28 2 -2 3 13 1 23 4 -1 23 5 -2 24 6 -1 25 7 -1 27 8 -1 9 21 2 22 10 -2 11 12 2 11 21 1 12 24 1 13 21 1 14 15 1 14 17 1 15 23 1 16 18 1 16 24 1 17 27 1 18 26 1 19 22 1 19 25 1 20 24 1 20 25 1 22 28 1 23 28 1 25 26 1 26 27 1 27 28 1', '28 30 H 13.15 -11.80 H 11.88 -13.92 C:8 21.68 -8.53 C:22 9.70 -14.73 C:36 11.60 -14.74 C:29 15.61 -7.93 C:27 14.41 -10.10 C:17 11.88 -10.06 O 19.24 -7.17 O 13.13 -15.07 C:125 18.04 -9.30 C:154 16.81 -8.62 C:34 20.48 -9.26 C:18 9.41 -11.52 C:44 9.41 -12.95 C:35 14.41 -8.62 C:40 10.65 -10.78 C:15 13.12 -9.34 C:54 14.41 -12.95 O 15.61 -10.78 C:195 19.24 -8.58 C:69 13.12 -13.67 C:34 10.65 -13.67 C:73 15.61 -9.34 C:75 14.41 -11.52 C:55 13.12 -10.78 C:38 11.88 -11.52 C:62 11.88 -12.95 26 1 -2 28 2 -2 3 13 1 23 4 -1 23 5 -2 24 6 -1 25 7 -1 27 8 -1 9 21 2 22 10 -2 11 12 2 11 21 1 12 24 1 13 21 1 14 15 1 14 17 1 15 23 1 16 18 1 16 24 1 17 27 1 18 26 1 19 22 1 19 25 1 20 24 1 20 25 1 22 28 1 23 28 1 25 26 1 26 27 1 27 28 1', 'C23H38O3', 362.26, 'C', 'np96_113_6', 2284, '', '', '1', 1, NULL, NULL),
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(5572, '15-epi-leopersin J', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]34[C@H:6](O)[C:7](=O)[C@@H:8]([CH3:17])[C@:9]2([CH2:11][CH2:12][C@:13]1([CH2:16]O[C@H:15](O)[CH2:14]1)O2)[C@@:10]3([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]4([CH3:19])[CH3:18]', '[H][C@@]34[C@H](O)C(=O)[C@@H](C)[C@]2(CC[C@]1(CO[C@H](O)C1)O2)[C@@]3(C)CCC[C@@]4(C)C', '[H][C@@:51]34[C@H:76](O)[C:210](=O)[C@@H:46]([CH3:9])[C@:98]2([CH2:30][CH2:39][C@:91]1([CH2:78]O[C@H:99](O)[CH2:50]1)O2)[C@@:43]3([CH3:20])[CH2:35][CH2:19][CH2:44][C@@:35]4([CH3:25])[CH3:33]', '26 29 H 13.91 -14.02 C:17 17.67 -10.90 C:19 11.68 -14.83 C:18 13.63 -14.84 C:20 13.29 -10.38 O 17.68 -13.69 O 19.78 -8.10 O 15.17 -15.17 C:2 11.40 -11.64 C:3 11.40 -13.04 C:1 12.65 -10.90 C:12 15.03 -8.61 C:11 14.30 -9.95 C:16 16.20 -7.60 C:14 17.62 -9.36 O 17.51 -7.10 O 16.46 -10.24 C:7 16.44 -13.04 C:15 18.39 -8.18 C:8 16.44 -11.64 C:6 15.16 -13.77 C:4 12.65 -13.77 C:13 16.27 -9.00 C:10 13.92 -11.64 C:5 13.92 -13.04 C:9 15.16 -10.90 25 1 -2 20 2 -2 22 3 -1 22 4 -2 24 5 -1 6 18 2 19 7 -2 21 8 -1 9 10 1 9 11 1 10 22 1 11 24 1 12 13 1 23 12 -1 26 13 -1 14 16 1 14 23 1 15 19 1 15 23 1 16 19 1 23 17 -2 26 17 -2 18 20 1 18 21 1 20 26 1 21 25 1 22 25 1 24 25 1 24 26 1', '26 29 H 13.91 -14.02 C 17.67 -10.90 C 11.68 -14.83 C 13.63 -14.84 C 13.29 -10.38 O 17.68 -13.69 O 19.78 -8.10 O 15.17 -15.17 C 11.40 -11.64 C 11.40 -13.04 C 12.65 -10.90 C 15.03 -8.61 C 14.30 -9.95 C 16.20 -7.60 C 17.62 -9.36 O 17.51 -7.10 O 16.46 -10.24 C 16.44 -13.04 C 18.39 -8.18 C 16.44 -11.64 C 15.16 -13.77 C 12.65 -13.77 C 16.27 -9.00 C 13.92 -11.64 C 13.92 -13.04 C 15.16 -10.90 25 1 -2 20 2 -2 22 3 -1 22 4 -2 24 5 -1 6 18 2 19 7 -2 21 8 -1 9 10 1 9 11 1 10 22 1 11 24 1 12 13 1 23 12 -1 26 13 -1 14 16 1 14 23 1 15 19 1 15 23 1 16 19 1 23 17 -2 26 17 -2 18 20 1 18 21 1 20 26 1 21 25 1 22 25 1 24 25 1 24 26 1', '26 29 H 13.91 -14.02 C:9 17.67 -10.90 C:25 11.68 -14.83 C:33 13.63 -14.84 C:20 13.29 -10.38 O 17.68 -13.69 O 19.78 -8.10 O 15.17 -15.17 C:19 11.40 -11.64 C:44 11.40 -13.04 C:35 12.65 -10.90 C:39 15.03 -8.61 C:30 14.30 -9.95 C:78 16.20 -7.60 C:50 17.62 -9.36 O 17.51 -7.10 O 16.46 -10.24 C:210 16.44 -13.04 C:99 18.39 -8.18 C:46 16.44 -11.64 C:76 15.16 -13.77 C:35 12.65 -13.77 C:91 16.27 -9.00 C:43 13.92 -11.64 C:51 13.92 -13.04 C:98 15.16 -10.90 25 1 -2 20 2 -2 22 3 -1 22 4 -2 24 5 -1 6 18 2 19 7 -2 21 8 -1 9 10 1 9 11 1 10 22 1 11 24 1 12 13 1 23 12 -1 26 13 -1 14 16 1 14 23 1 15 19 1 15 23 1 16 19 1 23 17 -2 26 17 -2 18 20 1 18 21 1 20 26 1 21 25 1 22 25 1 24 25 1 24 26 1', 'C20H32O5', 352.219, 'C', 'np97_874_5', 2245, '', '', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(5574, 'Leopersin L', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[C@H:6](O)[C:7](=O)[C:8]([CH3:17])=[C:9]([CH2:11][CH2:12][C:13]1(O)[CH2:16]O[C:15](=O)[CH2:14]1)[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:19])[CH3:18]', '[H][C@@]23[C@H](O)C(=O)C(C)=C(CCC1(O)COC(=O)C1)[C@@]2(C)CCC[C@@]3(C)C', '[H][C@@:53]23[C@H:71](O)[C:199](=O)[C:129]([CH3:12])=[C:168]([CH2:24][CH2:37][C:77]1(O)[CH2:78]O[C:175](=O)[CH2:42]1)[C@@:41]2([CH3:22])[CH2:38][CH2:19][CH2:43][C@@:34]3([CH3:24])[CH3:32]', '26 28 H 14.83 -15.56 C:17 18.53 -12.46 C:19 12.65 -16.36 C:18 14.35 -16.47 C:20 14.83 -11.75 O 18.81 -5.61 O 18.52 -15.29 O 16.07 -16.72 O 18.43 -9.73 C:2 12.37 -13.18 C:11 16.07 -11.04 C:3 12.37 -14.59 C:1 13.61 -12.46 C:12 17.30 -10.33 C:16 16.17 -8.08 C:14 18.45 -8.08 O 16.60 -6.75 C:15 18.00 -6.75 C:8 17.30 -13.18 C:7 17.30 -14.59 C:9 16.07 -12.46 C:6 16.07 -15.32 C:4 13.61 -15.32 C:13 17.30 -8.91 C:10 14.83 -13.18 C:5 14.83 -14.59 26 1 -2 2 19 1 23 3 -1 23 4 -2 25 5 -1 6 18 2 7 20 2 22 8 -1 9 24 1 10 12 1 10 13 1 11 14 1 11 21 1 12 23 1 13 25 1 14 24 1 15 17 1 15 24 1 16 18 1 16 24 1 17 18 1 19 20 1 19 21 2 20 22 1 21 25 1 22 26 1 23 26 1 25 26 1', '26 28 H 14.83 -15.56 C 18.53 -12.46 C 12.65 -16.36 C 14.35 -16.47 C 14.83 -11.75 O 18.81 -5.61 O 18.52 -15.29 O 16.07 -16.72 O 18.43 -9.73 C 12.37 -13.18 C 16.07 -11.04 C 12.37 -14.59 C 13.61 -12.46 C 17.30 -10.33 C 16.17 -8.08 C 18.45 -8.08 O 16.60 -6.75 C 18.00 -6.75 C 17.30 -13.18 C 17.30 -14.59 C 16.07 -12.46 C 16.07 -15.32 C 13.61 -15.32 C 17.30 -8.91 C 14.83 -13.18 C 14.83 -14.59 26 1 -2 2 19 1 23 3 -1 23 4 -2 25 5 -1 6 18 2 7 20 2 22 8 -1 9 24 1 10 12 1 10 13 1 11 14 1 11 21 1 12 23 1 13 25 1 14 24 1 15 17 1 15 24 1 16 18 1 16 24 1 17 18 1 19 20 1 19 21 2 20 22 1 21 25 1 22 26 1 23 26 1 25 26 1', '26 28 H 14.83 -15.56 C:12 18.53 -12.46 C:24 12.65 -16.36 C:32 14.35 -16.47 C:22 14.83 -11.75 O 18.81 -5.61 O 18.52 -15.29 O 16.07 -16.72 O 18.43 -9.73 C:19 12.37 -13.18 C:24 16.07 -11.04 C:43 12.37 -14.59 C:38 13.61 -12.46 C:37 17.30 -10.33 C:78 16.17 -8.08 C:42 18.45 -8.08 O 16.60 -6.75 C:175 18.00 -6.75 C:129 17.30 -13.18 C:199 17.30 -14.59 C:168 16.07 -12.46 C:71 16.07 -15.32 C:34 13.61 -15.32 C:77 17.30 -8.91 C:41 14.83 -13.18 C:53 14.83 -14.59 26 1 -2 2 19 1 23 3 -1 23 4 -2 25 5 -1 6 18 2 7 20 2 22 8 -1 9 24 1 10 12 1 10 13 1 11 14 1 11 21 1 12 23 1 13 25 1 14 24 1 15 17 1 15 24 1 16 18 1 16 24 1 17 18 1 19 20 1 19 21 2 20 22 1 21 25 1 22 26 1 23 26 1 25 26 1', 'C20H30O5', 350.219, 'C', 'np97_874_7', 2245, '', '', '1', 1, NULL, NULL),
(5575, '13-Hydroxyballonigrinolide', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:6]23O[C:19](=O)[C@@:4]4([CH3:18])[CH2:3][CH2:2][CH2:1][C@:10]([CH3:20])([C:9]([CH2:11][CH2:12][C:13]1(O)[CH2:16]O[C:15](=O)[CH2:14]1)=[C:8]([CH3:17])[C:7]2=O)[C@@:5]34[H]', '[H][C@@]23OC(=O)[C@@]4(C)CCC[C@](C)(C(CCC1(O)COC(=O)C1)=C(C)C2=O)[C@@]34[H]', '[H][C@@:77]23O[C:183](=O)[C@@:43]4([CH3:25])[CH2:28][CH2:18][CH2:30][C@:37]([CH3:28])([C:169]([CH2:24][CH2:36][C:77]1(O)[CH2:79]O[C:178](=O)[CH2:42]1)=[C:131]([CH3:12])[C:195]2=O)[C@@:49]34[H]', '28 31 H 16.75 -15.48 H 14.79 -15.01 C:17 18.50 -11.91 C:18 12.60 -15.81 C:20 14.79 -11.17 O 18.77 -5.00 O 13.25 -17.25 O 18.50 -14.74 O 18.41 -9.15 C:2 12.33 -12.63 C:11 16.03 -10.46 C:3 12.33 -14.05 C:1 13.54 -11.91 C:12 17.28 -9.74 C:16 16.13 -7.50 C:14 18.43 -7.50 O 16.57 -6.16 O 15.71 -16.12 C:15 17.97 -6.16 C:8 17.28 -12.63 C:19 14.11 -16.13 C:7 17.28 -14.05 C:9 16.03 -11.91 C:6 16.03 -14.78 C:13 17.28 -8.32 C:4 13.54 -14.78 C:10 14.79 -12.63 C:5 14.79 -14.05 24 1 -2 28 2 -2 3 20 1 26 4 -2 27 5 -1 6 19 2 7 21 2 8 22 2 9 25 1 10 12 1 10 13 1 11 14 1 11 23 1 12 26 1 13 27 1 14 25 1 15 17 1 15 25 1 16 19 1 16 25 1 17 19 1 18 21 1 18 24 1 20 22 1 20 23 2 21 26 1 22 24 1 23 27 1 24 28 1 26 28 1 27 28 1', '28 31 H 16.75 -15.48 H 14.79 -15.01 C 18.50 -11.91 C 12.60 -15.81 C 14.79 -11.17 O 18.77 -5.00 O 13.25 -17.25 O 18.50 -14.74 O 18.41 -9.15 C 12.33 -12.63 C 16.03 -10.46 C 12.33 -14.05 C 13.54 -11.91 C 17.28 -9.74 C 16.13 -7.50 C 18.43 -7.50 O 16.57 -6.16 O 15.71 -16.12 C 17.97 -6.16 C 17.28 -12.63 C 14.11 -16.13 C 17.28 -14.05 C 16.03 -11.91 C 16.03 -14.78 C 17.28 -8.32 C 13.54 -14.78 C 14.79 -12.63 C 14.79 -14.05 24 1 -2 28 2 -2 3 20 1 26 4 -2 27 5 -1 6 19 2 7 21 2 8 22 2 9 25 1 10 12 1 10 13 1 11 14 1 11 23 1 12 26 1 13 27 1 14 25 1 15 17 1 15 25 1 16 19 1 16 25 1 17 19 1 18 21 1 18 24 1 20 22 1 20 23 2 21 26 1 22 24 1 23 27 1 24 28 1 26 28 1 27 28 1', '28 31 H 16.75 -15.48 H 14.79 -15.01 C:12 18.50 -11.91 C:25 12.60 -15.81 C:28 14.79 -11.17 O 18.77 -5.00 O 13.25 -17.25 O 18.50 -14.74 O 18.41 -9.15 C:18 12.33 -12.63 C:24 16.03 -10.46 C:28 12.33 -14.05 C:30 13.54 -11.91 C:36 17.28 -9.74 C:79 16.13 -7.50 C:42 18.43 -7.50 O 16.57 -6.16 O 15.71 -16.12 C:178 17.97 -6.16 C:131 17.28 -12.63 C:183 14.11 -16.13 C:195 17.28 -14.05 C:169 16.03 -11.91 C:77 16.03 -14.78 C:77 17.28 -8.32 C:43 13.54 -14.78 C:37 14.79 -12.63 C:49 14.79 -14.05 24 1 -2 28 2 -2 3 20 1 26 4 -2 27 5 -1 6 19 2 7 21 2 8 22 2 9 25 1 10 12 1 10 13 1 11 14 1 11 23 1 12 26 1 13 27 1 14 25 1 15 17 1 15 25 1 16 19 1 16 25 1 17 19 1 18 21 1 18 24 1 20 22 1 20 23 2 21 26 1 22 24 1 23 27 1 24 28 1 26 28 1 27 28 1', 'C20H26O6', 362.226, 'D', 'np97_874_8', 2245, '', '', '1', 1, NULL, NULL),
(5576, 'Ballotenol', '', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[C@H:6](O)[C:7](=O)[C@@H:8]([CH3:17])[C@:9](O)([CH2:11][CH2:12][c:13]1[cH:14][cH:15]o[cH:16]1)[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:18])[CH2:19]O', '[H][C@@]23[C@H](O)C(=O)[C@@H](C)[C@](O)(CCc1ccoc1)[C@@]2(C)CCC[C@]3(C)CO', '[H][C@@:52]23[C@H:76](O)[C:214](=O)[C@@H:47]([CH3:9])[C@:84](O)([CH2:37][CH2:23][c:127]1[cH:112][cH:144]o[cH:140]1)[C@@:45]2([CH3:21])[CH2:35][CH2:20][CH2:40][C@:41]3([CH3:28])[CH2:68]O', '26 28 H 14.94 -15.16 C:17 18.63 -12.06 C:18 14.66 -15.97 C:20 14.94 -11.35 O 18.62 -14.89 O 11.39 -15.65 O 16.17 -16.32 O 17.38 -11.36 C:15 18.10 -6.35 C:14 18.55 -7.68 C:16 16.27 -7.68 C:2 12.47 -12.78 C:19 12.75 -15.96 C:12 17.40 -9.93 C:3 12.47 -14.20 C:1 13.71 -12.06 C:11 16.17 -10.64 O 16.70 -6.35 C:7 17.40 -14.20 C:13 17.40 -8.51 C:8 17.40 -12.78 C:6 16.17 -14.92 C:4 13.71 -14.92 C:10 14.94 -12.78 C:5 14.94 -14.20 C:9 16.17 -12.06 25 1 -2 21 2 -2 23 3 -2 24 4 -1 5 19 2 6 13 1 22 7 -1 26 8 -2 9 10 2 9 18 1 10 20 1 11 18 1 11 20 2 12 15 1 12 16 1 23 13 -1 14 17 1 14 20 1 15 23 1 16 24 1 26 17 -1 19 21 1 19 22 1 21 26 1 22 25 1 23 25 1 24 25 1 24 26 1', '26 28 H 14.94 -15.16 C 18.63 -12.06 C 14.66 -15.97 C 14.94 -11.35 O 18.62 -14.89 O 11.39 -15.65 O 16.17 -16.32 O 17.38 -11.36 C 18.10 -6.35 C 18.55 -7.68 C 16.27 -7.68 C 12.47 -12.78 C 12.75 -15.96 C 17.40 -9.93 C 12.47 -14.20 C 13.71 -12.06 C 16.17 -10.64 O 16.70 -6.35 C 17.40 -14.20 C 17.40 -8.51 C 17.40 -12.78 C 16.17 -14.92 C 13.71 -14.92 C 14.94 -12.78 C 14.94 -14.20 C 16.17 -12.06 25 1 -2 21 2 -2 23 3 -2 24 4 -1 5 19 2 6 13 1 22 7 -1 26 8 -2 9 10 2 9 18 1 10 20 1 11 18 1 11 20 2 12 15 1 12 16 1 23 13 -1 14 17 1 14 20 1 15 23 1 16 24 1 26 17 -1 19 21 1 19 22 1 21 26 1 22 25 1 23 25 1 24 25 1 24 26 1', '26 28 H 14.94 -15.16 C:9 18.63 -12.06 C:28 14.66 -15.97 C:21 14.94 -11.35 O 18.62 -14.89 O 11.39 -15.65 O 16.17 -16.32 O 17.38 -11.36 C:144 18.10 -6.35 C:112 18.55 -7.68 C:140 16.27 -7.68 C:20 12.47 -12.78 C:68 12.75 -15.96 C:23 17.40 -9.93 C:40 12.47 -14.20 C:35 13.71 -12.06 C:37 16.17 -10.64 O 16.70 -6.35 C:214 17.40 -14.20 C:127 17.40 -8.51 C:47 17.40 -12.78 C:76 16.17 -14.92 C:41 13.71 -14.92 C:45 14.94 -12.78 C:52 14.94 -14.20 C:84 16.17 -12.06 25 1 -2 21 2 -2 23 3 -2 24 4 -1 5 19 2 6 13 1 22 7 -1 26 8 -2 9 10 2 9 18 1 10 20 1 11 18 1 11 20 2 12 15 1 12 16 1 23 13 -1 14 17 1 14 20 1 15 23 1 16 24 1 26 17 -1 19 21 1 19 22 1 21 26 1 22 25 1 23 25 1 24 25 1 24 26 1', 'C20H30O5', 350.219, 'M', 'np97_874_9', 2245, '', '', '1', 1, NULL, NULL),
(5577, '', '14epsilon,15-Epoxylabda-8(17),12E-dien-16-al', 'Terpenoids', 'Diterpenoids', 'Labdanes', '[H][C@@:5]23[CH2:6][CH2:7][C:8](=[CH2:17])[C@H:9]([CH2:11][CH:12]=[C:13]([CH:16]=O)[CH:14]1[CH2:15]O1)[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@:4]3([CH3:18])[CH3:19]', '[H][C@@]23CCC(=C)[C@H](CC=C(C=O)C1CO1)[C@@]2(C)CCC[C@]3(C)C', '[H][C@@:55]23[CH2:24][CH2:38][C:148](=[CH2:108])[C@H:57]([CH2:24][CH:161]=[C:138]([CH:193]=O)[CH:47]1[CH2:46]O1)[C@@:40]2([CH3:14])[CH2:39][CH2:19][CH2:42][C@:34]3([CH3:34])[CH3:22]', '23 25 H 14.38 -15.09 C:17 18.07 -12.00 C:18 14.10 -15.90 C:19 12.19 -15.89 C:20 14.38 -11.29 O 19.28 -8.43 C:16 18.07 -7.74 C:12 16.85 -9.87 C:2 11.91 -12.72 C:7 16.85 -14.14 C:11 15.61 -10.57 C:3 11.91 -14.14 C:1 13.14 -12.00 C:6 15.61 -14.85 C:15 14.90 -6.53 O 14.21 -7.74 C:8 16.85 -12.72 C:13 16.85 -8.45 C:14 15.61 -7.74 C:9 15.61 -12.00 C:4 13.14 -14.85 C:5 14.38 -14.14 C:10 14.38 -12.72 22 1 -2 2 17 2 21 3 -2 21 4 -1 23 5 -1 6 7 2 7 18 1 8 11 1 8 18 2 9 12 1 9 13 1 10 14 1 10 17 1 20 11 -1 12 21 1 13 23 1 14 22 1 15 16 1 15 19 1 16 19 1 17 20 1 18 19 1 20 23 1 21 22 1 22 23 1', '23 25 H 14.38 -15.09 C 18.07 -12.00 C 14.10 -15.90 C 12.19 -15.89 C 14.38 -11.29 O 19.28 -8.43 C 18.07 -7.74 C 16.85 -9.87 C 11.91 -12.72 C 16.85 -14.14 C 15.61 -10.57 C 11.91 -14.14 C 13.14 -12.00 C 15.61 -14.85 C 14.90 -6.53 O 14.21 -7.74 C 16.85 -12.72 C 16.85 -8.45 C 15.61 -7.74 C 15.61 -12.00 C 13.14 -14.85 C 14.38 -14.14 C 14.38 -12.72 22 1 -2 2 17 2 21 3 -2 21 4 -1 23 5 -1 6 7 2 7 18 1 8 11 1 8 18 2 9 12 1 9 13 1 10 14 1 10 17 1 20 11 -1 12 21 1 13 23 1 14 22 1 15 16 1 15 19 1 16 19 1 17 20 1 18 19 1 20 23 1 21 22 1 22 23 1', '23 25 H 14.38 -15.09 C:108 18.07 -12.00 C:34 14.10 -15.90 C:22 12.19 -15.89 C:14 14.38 -11.29 O 19.28 -8.43 C:193 18.07 -7.74 C:161 16.85 -9.87 C:19 11.91 -12.72 C:38 16.85 -14.14 C:24 15.61 -10.57 C:42 11.91 -14.14 C:39 13.14 -12.00 C:24 15.61 -14.85 C:46 14.90 -6.53 O 14.21 -7.74 C:148 16.85 -12.72 C:138 16.85 -8.45 C:47 15.61 -7.74 C:57 15.61 -12.00 C:34 13.14 -14.85 C:55 14.38 -14.14 C:40 14.38 -12.72 22 1 -2 2 17 2 21 3 -2 21 4 -1 23 5 -1 6 7 2 7 18 1 8 11 1 8 18 2 9 12 1 9 13 1 10 14 1 10 17 1 20 11 -1 12 21 1 13 23 1 14 22 1 15 16 1 15 19 1 16 19 1 17 20 1 18 19 1 20 23 1 21 22 1 22 23 1', 'C20H30O2', 302.221, 'C', 'np97_904_1', 2146, '', '', '1', 1, NULL, NULL),
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(5592, 'epi-Sarcotrine A', '', 'Terpenoids', 'Sesterterpenoids', 'Acyclics', '[H][C@:21]2([CH2:20][C:18]([CH3:19])=[CH:17][CH2:16][CH2:15][C@H:13]([CH3:14])[CH:12]=[CH:11][CH:10]=[C:8]([CH3:9])[CH2:7][CH2:6][CH2:5][C:3]1=[CH:2][CH2:1]N([CH2:1001][CH2:1002][CH:1003]([CH3:1004])[CH3:1005])[C:4]1=O)O[C:24](=O)[C:23]([CH3:25])=[C:22]2O', '[H][C@]2(CC(C)=CCC[C@H](C)C=CC=C(C)CCCC1=CCN(CCC(C)C)C1=O)OC(=O)C(C)=C2O', '[H][C@:80]2([CH2:36][C:132]([CH3:24])=[CH:130][CH2:27][CH2:38][C@H:38]([CH3:21])[CH:139]=[CH:127][CH:127]=[C:136]([CH3:16])[CH2:40][CH2:27][CH2:26][C:140]1=[CH:138][CH2:52]N([CH2:42][CH2:38][CH:27]([CH3:23])[CH3:23])[C:174]1=O)O[C:186](=O)[C:92]([CH3:66])=[C:181]2O', '36 37 H 7.39 -10.56 C:9 17.70 -12.13 C:19 6.68 -14.24 C:25 3.05 -11.83 C:1004 28.07 -9.01 C:1005 25.87 -8.01 C:14 12.80 -12.13 O 3.90 -9.03 O 21.70 -11.20 O 5.52 -13.64 C:11 15.23 -13.54 C:10 16.47 -14.24 C:17 9.12 -14.24 C:2 23.90 -14.11 C:12 14.01 -14.24 C:16 10.34 -13.54 C:6 20.16 -13.54 C:7 18.92 -14.24 C:5 21.38 -14.24 C:15 11.59 -14.24 C:1002 26.10 -10.43 C:1 24.83 -13.07 C:1001 24.71 -10.57 C:20 7.90 -12.13 O 6.25 -10.09 C:8 17.70 -13.54 C:18 7.90 -13.54 C:23 4.39 -11.41 C:24 4.83 -10.08 C:3 22.60 -13.54 C:4 22.74 -12.14 C:22 5.53 -12.25 C:1003 26.68 -9.15 C:13 12.80 -13.54 N 24.13 -11.84 C:21 6.69 -11.42 36 1 -1 2 26 1 3 27 1 4 28 1 5 33 1 6 33 1 34 7 -2 8 29 2 9 31 2 10 32 1 11 12 1 11 15 2 12 26 2 13 16 1 13 27 2 14 22 1 14 30 2 15 34 1 16 20 1 17 18 1 17 19 1 18 26 1 19 30 1 20 34 1 21 23 1 21 33 1 22 35 1 23 35 1 24 27 1 24 36 1 25 29 1 25 36 1 28 29 1 28 32 2 30 31 1 31 35 1 32 36 1', '36 37 H 7.39 -10.56 C 17.70 -12.13 C 6.68 -14.24 C 3.05 -11.83 C 28.07 -9.01 C 25.87 -8.01 C 12.80 -12.13 O 3.90 -9.03 O 21.70 -11.20 O 5.52 -13.64 C 15.23 -13.54 C 16.47 -14.24 C 9.12 -14.24 C 23.90 -14.11 C 14.01 -14.24 C 10.34 -13.54 C 20.16 -13.54 C 18.92 -14.24 C 21.38 -14.24 C 11.59 -14.24 C 26.10 -10.43 C 24.83 -13.07 C 24.71 -10.57 C 7.90 -12.13 O 6.25 -10.09 C 17.70 -13.54 C 7.90 -13.54 C 4.39 -11.41 C 4.83 -10.08 C 22.60 -13.54 C 22.74 -12.14 C 5.53 -12.25 C 26.68 -9.15 C 12.80 -13.54 N 24.13 -11.84 C 6.69 -11.42 36 1 -1 2 26 1 3 27 1 4 28 1 5 33 1 6 33 1 34 7 -2 8 29 2 9 31 2 10 32 1 11 12 1 11 15 2 12 26 2 13 16 1 13 27 2 14 22 1 14 30 2 15 34 1 16 20 1 17 18 1 17 19 1 18 26 1 19 30 1 20 34 1 21 23 1 21 33 1 22 35 1 23 35 1 24 27 1 24 36 1 25 29 1 25 36 1 28 29 1 28 32 2 30 31 1 31 35 1 32 36 1', '36 37 H 7.39 -10.56 C:16 17.70 -12.13 C:24 6.68 -14.24 C:6 3.05 -11.83 C:23 28.07 -9.01 C:23 25.87 -8.01 C:21 12.80 -12.13 O 3.90 -9.03 O 21.70 -11.20 O 5.52 -13.64 C:127 15.23 -13.54 C:127 16.47 -14.24 C:130 9.12 -14.24 C:138 23.90 -14.11 C:139 14.01 -14.24 C:27 10.34 -13.54 C:27 20.16 -13.54 C:40 18.92 -14.24 C:26 21.38 -14.24 C:38 11.59 -14.24 C:38 26.10 -10.43 C:52 24.83 -13.07 C:42 24.71 -10.57 C:36 7.90 -12.13 O 6.25 -10.09 C:136 17.70 -13.54 C:132 7.90 -13.54 C:92 4.39 -11.41 C:186 4.83 -10.08 C:140 22.60 -13.54 C:174 22.74 -12.14 C:181 5.53 -12.25 C:27 26.68 -9.15 C:38 12.80 -13.54 N 24.13 -11.84 C:80 6.69 -11.42 36 1 -1 2 26 1 3 27 1 4 28 1 5 33 1 6 33 1 34 7 -2 8 29 2 9 31 2 10 32 1 11 12 1 11 15 2 12 26 2 13 16 1 13 27 2 14 22 1 14 30 2 15 34 1 16 20 1 17 18 1 17 19 1 18 26 1 19 30 1 20 34 1 21 23 1 21 33 1 22 35 1 23 35 1 24 27 1 24 36 1 25 29 1 25 36 1 28 29 1 28 32 2 30 31 1 31 35 1 32 36 1', 'C30H45NO4', 483.333, 'M', 'np02_1307_6', 1341, '', 'Disolvente M', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(5593, 'Sarcotrine B', '', 'Terpenoids', 'Sesterterpenoids', 'Acyclics', '[H][C@@:21]3([CH2:20][C:18]([CH3:19])=[CH:17][CH2:16][CH2:15][C@H:13]([CH3:14])[CH:12]=[CH:11][CH:10]=[C:8]([CH3:9])[CH2:7][CH2:6][CH2:5][C:3]2=[CH:2][CH2:1]N([CH2:1001][CH2:1002][c:1003]1[cH:1008][cH:1007][cH:1006][cH:1005][cH:1004]1)[C:4]2=O)O[C:24](=O)[C:23]([CH3:25])=[C:22]3O', '[H][C@@]3(CC(C)=CCC[C@H](C)C=CC=C(C)CCCC2=CCN(CCc1ccccc1)C2=O)OC(=O)C(C)=C3O', '[H][C@@:79]3([CH2:36][C:131]([CH3:24])=[CH:130][CH2:27][CH2:38][C@H:38]([CH3:22])[CH:139]=[CH:127][CH:127]=[C:136]([CH3:17])[CH2:40][CH2:27][CH2:26][C:140]2=[CH:138][CH2:53]N([CH2:45][CH2:36][c:140]1[cH:130][cH:130][cH:128][cH:130][cH:130]1)[C:174]2=O)O[C:180](=O)[C:95]([CH3:66])=[C:179]3O', '39 41 H 7.05 -11.61 C:9 17.45 -12.90 C:19 6.43 -15.02 C:25 2.79 -11.85 C:14 12.54 -12.90 O 4.33 -9.21 O 21.43 -11.97 O 4.83 -14.15 C:11 14.98 -14.31 C:10 16.22 -15.02 C:12 13.76 -15.02 C:17 8.86 -15.02 C:2 23.64 -14.89 C:1006 27.56 -7.28 C:1007 26.15 -7.43 C:1005 28.40 -8.42 C:1008 25.58 -8.73 C:1004 27.82 -9.72 C:16 10.08 -14.31 C:6 19.89 -14.31 C:7 18.66 -15.02 C:5 21.12 -15.02 C:1 24.58 -13.84 C:1002 25.85 -11.15 C:15 11.32 -15.02 C:1001 24.44 -11.31 C:20 7.64 -12.90 O 6.29 -10.79 C:8 17.45 -14.31 C:18 7.64 -14.31 C:23 4.19 -11.71 C:24 4.90 -10.49 C:4 22.49 -12.91 C:3 22.35 -14.31 C:22 5.13 -12.77 C:1003 26.42 -9.87 C:13 12.54 -14.31 N 23.87 -12.60 C:21 6.43 -12.19 39 1 -2 2 29 1 3 30 1 4 31 1 37 5 -2 6 32 2 7 33 2 8 35 1 9 10 1 9 11 2 10 29 2 11 37 1 12 19 1 12 30 2 13 23 1 13 34 2 14 15 1 14 16 2 15 17 2 16 18 1 17 36 1 18 36 2 19 25 1 20 21 1 20 22 1 21 29 1 22 34 1 23 38 1 24 26 1 24 36 1 25 37 1 26 38 1 27 30 1 27 39 1 28 32 1 28 39 1 31 32 1 31 35 2 33 34 1 33 38 1 35 39 1', '39 41 H 7.05 -11.61 C 17.45 -12.90 C 6.43 -15.02 C 2.79 -11.85 C 12.54 -12.90 O 4.33 -9.21 O 21.43 -11.97 O 4.83 -14.15 C 14.98 -14.31 C 16.22 -15.02 C 13.76 -15.02 C 8.86 -15.02 C 23.64 -14.89 C 27.56 -7.28 C 26.15 -7.43 C 28.40 -8.42 C 25.58 -8.73 C 27.82 -9.72 C 10.08 -14.31 C 19.89 -14.31 C 18.66 -15.02 C 21.12 -15.02 C 24.58 -13.84 C 25.85 -11.15 C 11.32 -15.02 C 24.44 -11.31 C 7.64 -12.90 O 6.29 -10.79 C 17.45 -14.31 C 7.64 -14.31 C 4.19 -11.71 C 4.90 -10.49 C 22.49 -12.91 C 22.35 -14.31 C 5.13 -12.77 C 26.42 -9.87 C 12.54 -14.31 N 23.87 -12.60 C 6.43 -12.19 39 1 -2 2 29 1 3 30 1 4 31 1 37 5 -2 6 32 2 7 33 2 8 35 1 9 10 1 9 11 2 10 29 2 11 37 1 12 19 1 12 30 2 13 23 1 13 34 2 14 15 1 14 16 2 15 17 2 16 18 1 17 36 1 18 36 2 19 25 1 20 21 1 20 22 1 21 29 1 22 34 1 23 38 1 24 26 1 24 36 1 25 37 1 26 38 1 27 30 1 27 39 1 28 32 1 28 39 1 31 32 1 31 35 2 33 34 1 33 38 1 35 39 1', '39 41 H 7.05 -11.61 C:17 17.45 -12.90 C:24 6.43 -15.02 C:6 2.79 -11.85 C:22 12.54 -12.90 O 4.33 -9.21 O 21.43 -11.97 O 4.83 -14.15 C:127 14.98 -14.31 C:127 16.22 -15.02 C:139 13.76 -15.02 C:130 8.86 -15.02 C:138 23.64 -14.89 C:128 27.56 -7.28 C:130 26.15 -7.43 C:130 28.40 -8.42 C:130 25.58 -8.73 C:130 27.82 -9.72 C:27 10.08 -14.31 C:27 19.89 -14.31 C:40 18.66 -15.02 C:26 21.12 -15.02 C:53 24.58 -13.84 C:36 25.85 -11.15 C:38 11.32 -15.02 C:45 24.44 -11.31 C:36 7.64 -12.90 O 6.29 -10.79 C:136 17.45 -14.31 C:131 7.64 -14.31 C:95 4.19 -11.71 C:180 4.90 -10.49 C:174 22.49 -12.91 C:140 22.35 -14.31 C:179 5.13 -12.77 C:140 26.42 -9.87 C:38 12.54 -14.31 N 23.87 -12.60 C:79 6.43 -12.19 39 1 -2 2 29 1 3 30 1 4 31 1 37 5 -2 6 32 2 7 33 2 8 35 1 9 10 1 9 11 2 10 29 2 11 37 1 12 19 1 12 30 2 13 23 1 13 34 2 14 15 1 14 16 2 15 17 2 16 18 1 17 36 1 18 36 2 19 25 1 20 21 1 20 22 1 21 29 1 22 34 1 23 38 1 24 26 1 24 36 1 25 37 1 26 38 1 27 30 1 27 39 1 28 32 1 28 39 1 31 32 1 31 35 2 33 34 1 33 38 1 35 39 1', 'C33H43NO4', 517.365, 'M', 'np02_1307_7', 1341, '', '', '1', 1, NULL, NULL),
(5594, 'epi-Sarcotrine B', '', 'Terpenoids', 'Sesterterpenoids', 'Acyclics', '[H][C@:21]3([CH2:20][C:18]([CH3:19])=[CH:17][CH2:16][CH2:15][C@H:13]([CH3:14])[CH:12]=[CH:11][CH:10]=[C:8]([CH3:9])[CH2:7][CH2:6][CH2:5][C:3]2=[CH:2][CH2:1]N([CH2:1001][CH2:1002][c:1003]1[cH:1008][cH:1007][cH:1006][cH:1005][cH:1004]1)[C:4]2=O)O[C:24](=O)[C:23]([CH3:25])=[C:22]3O', '[H][C@]3(CC(C)=CCC[C@H](C)C=CC=C(C)CCCC2=CCN(CCc1ccccc1)C2=O)OC(=O)C(C)=C3O', '[H][C@:80]3([CH2:36][C:132]([CH3:24])=[CH:130][CH2:27][CH2:38][C@H:38]([CH3:21])[CH:139]=[CH:127][CH:127]=[C:136]([CH3:17])[CH2:40][CH2:27][CH2:26][C:140]2=[CH:138][CH2:53]N([CH2:45][CH2:36][c:140]1[cH:130][cH:130][cH:128][cH:130][cH:130]1)[C:174]2=O)O[C:188](=O)[C:91]([CH3:66])=[C:181]3O', '39 41 H 7.32 -11.57 C:9 17.43 -12.90 C:19 6.46 -15.02 C:25 2.84 -11.86 C:14 12.54 -12.90 O 4.37 -9.23 O 21.42 -11.98 O 4.87 -14.15 C:11 14.98 -14.31 C:10 16.21 -15.02 C:12 13.76 -15.02 C:17 8.88 -15.02 C:2 23.61 -14.89 C:1006 27.51 -7.31 C:1007 26.11 -7.46 C:1005 28.35 -8.44 C:1008 25.54 -8.74 C:1004 27.77 -9.72 C:16 10.10 -14.31 C:6 19.89 -14.31 C:7 18.65 -15.02 C:5 21.11 -15.02 C:1 24.54 -13.84 C:1002 25.81 -11.16 C:15 11.32 -15.02 C:1001 24.40 -11.32 C:20 7.66 -12.90 O 6.32 -10.80 C:8 17.43 -14.31 C:18 7.66 -14.31 C:23 4.24 -11.72 C:24 4.94 -10.50 C:4 22.47 -12.91 C:3 22.33 -14.31 C:22 5.18 -12.77 C:1003 26.38 -9.87 C:13 12.54 -14.31 N 23.84 -12.61 C:21 6.46 -12.20 39 1 -1 2 29 1 3 30 1 4 31 1 37 5 -2 6 32 2 7 33 2 8 35 1 9 10 1 9 11 2 10 29 2 11 37 1 12 19 1 12 30 2 13 23 1 13 34 2 14 15 1 14 16 2 15 17 2 16 18 1 17 36 1 18 36 2 19 25 1 20 21 1 20 22 1 21 29 1 22 34 1 23 38 1 24 26 1 24 36 1 25 37 1 26 38 1 27 30 1 27 39 1 28 32 1 28 39 1 31 32 1 31 35 2 33 34 1 33 38 1 35 39 1', '39 41 H 7.32 -11.57 C 17.43 -12.90 C 6.46 -15.02 C 2.84 -11.86 C 12.54 -12.90 O 4.37 -9.23 O 21.42 -11.98 O 4.87 -14.15 C 14.98 -14.31 C 16.21 -15.02 C 13.76 -15.02 C 8.88 -15.02 C 23.61 -14.89 C 27.51 -7.31 C 26.11 -7.46 C 28.35 -8.44 C 25.54 -8.74 C 27.77 -9.72 C 10.10 -14.31 C 19.89 -14.31 C 18.65 -15.02 C 21.11 -15.02 C 24.54 -13.84 C 25.81 -11.16 C 11.32 -15.02 C 24.40 -11.32 C 7.66 -12.90 O 6.32 -10.80 C 17.43 -14.31 C 7.66 -14.31 C 4.24 -11.72 C 4.94 -10.50 C 22.47 -12.91 C 22.33 -14.31 C 5.18 -12.77 C 26.38 -9.87 C 12.54 -14.31 N 23.84 -12.61 C 6.46 -12.20 39 1 -1 2 29 1 3 30 1 4 31 1 37 5 -2 6 32 2 7 33 2 8 35 1 9 10 1 9 11 2 10 29 2 11 37 1 12 19 1 12 30 2 13 23 1 13 34 2 14 15 1 14 16 2 15 17 2 16 18 1 17 36 1 18 36 2 19 25 1 20 21 1 20 22 1 21 29 1 22 34 1 23 38 1 24 26 1 24 36 1 25 37 1 26 38 1 27 30 1 27 39 1 28 32 1 28 39 1 31 32 1 31 35 2 33 34 1 33 38 1 35 39 1', '39 41 H 7.32 -11.57 C:17 17.43 -12.90 C:24 6.46 -15.02 C:6 2.84 -11.86 C:21 12.54 -12.90 O 4.37 -9.23 O 21.42 -11.98 O 4.87 -14.15 C:127 14.98 -14.31 C:127 16.21 -15.02 C:139 13.76 -15.02 C:130 8.88 -15.02 C:138 23.61 -14.89 C:128 27.51 -7.31 C:130 26.11 -7.46 C:130 28.35 -8.44 C:130 25.54 -8.74 C:130 27.77 -9.72 C:27 10.10 -14.31 C:27 19.89 -14.31 C:40 18.65 -15.02 C:26 21.11 -15.02 C:53 24.54 -13.84 C:36 25.81 -11.16 C:38 11.32 -15.02 C:45 24.40 -11.32 C:36 7.66 -12.90 O 6.32 -10.80 C:136 17.43 -14.31 C:132 7.66 -14.31 C:91 4.24 -11.72 C:188 4.94 -10.50 C:174 22.47 -12.91 C:140 22.33 -14.31 C:181 5.18 -12.77 C:140 26.38 -9.87 C:38 12.54 -14.31 N 23.84 -12.61 C:80 6.46 -12.20 39 1 -1 2 29 1 3 30 1 4 31 1 37 5 -2 6 32 2 7 33 2 8 35 1 9 10 1 9 11 2 10 29 2 11 37 1 12 19 1 12 30 2 13 23 1 13 34 2 14 15 1 14 16 2 15 17 2 16 18 1 17 36 1 18 36 2 19 25 1 20 21 1 20 22 1 21 29 1 22 34 1 23 38 1 24 26 1 24 36 1 25 37 1 26 38 1 27 30 1 27 39 1 28 32 1 28 39 1 31 32 1 31 35 2 33 34 1 33 38 1 35 39 1', 'C33H43NO4', 517.365, 'M', 'np02_1307_8', 1341, '', '', '1', 1, NULL, NULL),
(5595, 'Sarcotrine C', '', 'Terpenoids', 'Sesterterpenoids', 'Acyclics', '[CH3:1004][CH2:1003][CH:1002]([CH3:1005])[CH2:1001]N2[CH2:1][CH:2]=[C:3]([CH2:5][CH2:6][CH2:7][C:8]([CH3:9])=[CH:10][CH:11]=[CH:12][C@@H:13]([CH3:14])[CH2:15][CH2:16][CH:17]=[C:18]([CH3:19])[CH2:20][C@@H:21]1O[C:24](=O)[C:23]([CH3:25])=[C:22]1O)[C:4]2=O', 'CCC(C)CN2CC=C(CCCC(C)=CC=C[C@@H](C)CCC=C(C)C[C@@H]1OC(=O)C(C)=C1O)C2=O', '[CH3:12][CH2:28][CH:36]([CH3:17])[CH2:49]N2[CH2:53][CH:138]=[C:140]([CH2:26][CH2:27][CH2:40][C:137]([CH3:16])=[CH:127][CH:127]=[CH:139][C@@H:39]([CH3:22])[CH2:38][CH2:27][CH:130]=[C:131]([CH3:24])[CH2:36][C@@H:79]1O[C:179](=O)[C:96]([CH3:66])=[C:179]1O)[C:174]2=O', '35 36 C:1004 28.00 -8.91 C:9 17.72 -12.04 C:19 6.82 -14.14 C:25 3.22 -11.00 C:14 12.86 -12.04 C:1005 26.85 -11.47 O 4.74 -8.37 O 21.64 -11.12 O 5.24 -13.28 C:11 15.28 -13.44 C:10 16.51 -14.14 C:12 14.07 -14.14 C:17 9.22 -14.14 C:2 23.84 -14.01 C:1003 26.60 -9.05 C:16 10.43 -13.44 C:6 20.13 -13.44 C:1 24.77 -12.97 C:7 18.91 -14.14 C:5 21.35 -14.14 C:15 11.65 -14.14 C:20 8.01 -12.04 C:1001 24.64 -10.47 O 6.68 -9.95 C:8 17.72 -13.44 C:18 8.01 -13.44 C:23 4.61 -10.86 C:24 5.31 -9.65 C:4 22.69 -12.05 C:3 22.55 -13.44 C:22 5.54 -11.91 C:13 12.86 -13.44 C:1002 26.03 -10.33 C:21 6.82 -11.34 N 24.07 -11.75 1 15 1 2 25 1 3 26 1 4 27 1 32 5 -2 6 33 1 7 28 2 8 29 2 9 31 1 10 11 1 10 12 2 11 25 2 12 32 1 13 16 1 13 26 2 14 18 1 14 30 2 15 33 1 16 21 1 17 19 1 17 20 1 18 35 1 19 25 1 20 30 1 21 32 1 22 26 1 22 34 1 23 33 1 23 35 1 24 28 1 34 24 -1 27 28 1 27 31 2 29 30 1 29 35 1 31 34 1', '35 36 C 28.00 -8.91 C 17.72 -12.04 C 6.82 -14.14 C 3.22 -11.00 C 12.86 -12.04 C 26.85 -11.47 O 4.74 -8.37 O 21.64 -11.12 O 5.24 -13.28 C 15.28 -13.44 C 16.51 -14.14 C 14.07 -14.14 C 9.22 -14.14 C 23.84 -14.01 C 26.60 -9.05 C 10.43 -13.44 C 20.13 -13.44 C 24.77 -12.97 C 18.91 -14.14 C 21.35 -14.14 C 11.65 -14.14 C 8.01 -12.04 C 24.64 -10.47 O 6.68 -9.95 C 17.72 -13.44 C 8.01 -13.44 C 4.61 -10.86 C 5.31 -9.65 C 22.69 -12.05 C 22.55 -13.44 C 5.54 -11.91 C 12.86 -13.44 C 26.03 -10.33 C 6.82 -11.34 N 24.07 -11.75 1 15 1 2 25 1 3 26 1 4 27 1 32 5 -2 6 33 1 7 28 2 8 29 2 9 31 1 10 11 1 10 12 2 11 25 2 12 32 1 13 16 1 13 26 2 14 18 1 14 30 2 15 33 1 16 21 1 17 19 1 17 20 1 18 35 1 19 25 1 20 30 1 21 32 1 22 26 1 22 34 1 23 33 1 23 35 1 24 28 1 34 24 -1 27 28 1 27 31 2 29 30 1 29 35 1 31 34 1', '35 36 C:12 28.00 -8.91 C:16 17.72 -12.04 C:24 6.82 -14.14 C:6 3.22 -11.00 C:22 12.86 -12.04 C:17 26.85 -11.47 O 4.74 -8.37 O 21.64 -11.12 O 5.24 -13.28 C:127 15.28 -13.44 C:127 16.51 -14.14 C:139 14.07 -14.14 C:130 9.22 -14.14 C:138 23.84 -14.01 C:28 26.60 -9.05 C:27 10.43 -13.44 C:27 20.13 -13.44 C:53 24.77 -12.97 C:40 18.91 -14.14 C:26 21.35 -14.14 C:38 11.65 -14.14 C:36 8.01 -12.04 C:49 24.64 -10.47 O 6.68 -9.95 C:137 17.72 -13.44 C:131 8.01 -13.44 C:96 4.61 -10.86 C:179 5.31 -9.65 C:174 22.69 -12.05 C:140 22.55 -13.44 C:179 5.54 -11.91 C:39 12.86 -13.44 C:36 26.03 -10.33 C:79 6.82 -11.34 N 24.07 -11.75 1 15 1 2 25 1 3 26 1 4 27 1 32 5 -2 6 33 1 7 28 2 8 29 2 9 31 1 10 11 1 10 12 2 11 25 2 12 32 1 13 16 1 13 26 2 14 18 1 14 30 2 15 33 1 16 21 1 17 19 1 17 20 1 18 35 1 19 25 1 20 30 1 21 32 1 22 26 1 22 34 1 23 33 1 23 35 1 24 28 1 34 24 -1 27 28 1 27 31 2 29 30 1 29 35 1 31 34 1', 'C30H45NO4', 483.325, 'M', 'np02_1307_9', 1341, '', '', '1', 1, NULL, NULL),
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(5607, 'Trans-Phytol', '', 'Terpenoids', 'Diterpenoids', 'Phytanes', '[CH3:20][C:3](=[CH:2][CH2:1]O)[CH2:4][CH2:5][CH2:6][C@H:7]([CH3:19])[CH2:8][CH2:9][CH2:10][C@H:11]([CH3:18])[CH2:12][CH2:13][CH2:14][CH:15]([CH3:16])[CH3:17]', 'CC(=CCO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C', '[CH3:16][C:140](=[CH:121][CH2:59]O)[CH2:40][CH2:25][CH2:37][C@H:33]([CH3:20])[CH2:38][CH2:25][CH2:17][C@H:33]([CH3:20])[CH2:37][CH2:25][CH2:39][CH:28]([CH3:23])[CH3:23]', '21 20 C:20 22.25 -10.11 C:16 6.48 -12.21 C:17 7.69 -10.11 C:19 17.40 -10.11 C:18 12.54 -10.11 O 25.88 -12.21 C:2 23.46 -12.21 C:1 24.67 -11.51 C:5 19.82 -11.51 C:13 10.11 -11.51 C:9 14.96 -11.51 C:4 21.04 -12.21 C:14 8.90 -12.21 C:6 18.61 -12.21 C:12 11.33 -12.21 C:8 16.19 -12.21 C:10 13.75 -12.21 C:3 22.25 -11.51 C:15 7.69 -11.51 C:7 17.40 -11.51 C:11 12.54 -11.51 1 18 1 2 19 1 3 19 1 20 4 -1 21 5 -1 6 8 1 7 8 1 7 18 2 9 12 1 9 14 1 10 13 1 10 15 1 11 16 1 11 17 1 12 18 1 13 19 1 14 20 1 15 21 1 16 20 1 17 21 1', '21 20 C 22.25 -10.11 C 6.48 -12.21 C 7.69 -10.11 C 17.40 -10.11 C 12.54 -10.11 O 25.88 -12.21 C 23.46 -12.21 C 24.67 -11.51 C 19.82 -11.51 C 10.11 -11.51 C 14.96 -11.51 C 21.04 -12.21 C 8.90 -12.21 C 18.61 -12.21 C 11.33 -12.21 C 16.19 -12.21 C 13.75 -12.21 C 22.25 -11.51 C 7.69 -11.51 C 17.40 -11.51 C 12.54 -11.51 1 18 1 2 19 1 3 19 1 20 4 -1 21 5 -1 6 8 1 7 8 1 7 18 2 9 12 1 9 14 1 10 13 1 10 15 1 11 16 1 11 17 1 12 18 1 13 19 1 14 20 1 15 21 1 16 20 1 17 21 1', '21 20 C:16 22.25 -10.11 C:23 6.48 -12.21 C:23 7.69 -10.11 C:20 17.40 -10.11 C:20 12.54 -10.11 O 25.88 -12.21 C:121 23.46 -12.21 C:59 24.67 -11.51 C:25 19.82 -11.51 C:25 10.11 -11.51 C:25 14.96 -11.51 C:40 21.04 -12.21 C:39 8.90 -12.21 C:37 18.61 -12.21 C:37 11.33 -12.21 C:38 16.19 -12.21 C:17 13.75 -12.21 C:140 22.25 -11.51 C:28 7.69 -11.51 C:33 17.40 -11.51 C:33 12.54 -11.51 1 18 1 2 19 1 3 19 1 20 4 -1 21 5 -1 6 8 1 7 8 1 7 18 2 9 12 1 9 14 1 10 13 1 10 15 1 11 16 1 11 17 1 12 18 1 13 19 1 14 20 1 15 21 1 16 20 1 17 21 1', 'C20H40O', 296.213, 'C', 'ph36_1553_2', 250, '', '', '1', 1, NULL, NULL),
(5608, '', '2-Geranylgeranyl-1,4-dihydroxybenzene', 'Terpenoids', 'Diterpenoids', 'Phytanes', '[CH3:16][C:15]([CH3:17])=[CH:14][CH2:13][CH2:12][C:11]([CH3:18])=[CH:10][CH2:9][CH2:8][C:7]([CH3:19])=[CH:6][CH2:5][CH2:4][C:3]([CH3:20])=[CH:2][CH2:1][c:1001]1[cH:1006][c:1005](O)[cH:1004][cH:1003][c:1002]1O', 'CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCc1cc(O)ccc1O', '[CH3:26][C:131]([CH3:18])=[CH:124][CH2:26][CH2:40][C:135]([CH3:16])=[CH:124][CH2:27][CH2:40][C:136]([CH3:16])=[CH:124][CH2:27][CH2:40][C:139]([CH3:16])=[CH:121][CH2:30][c:128]1[cH:116][c:149](O)[cH:114][cH:116][c:148]1O', '28 28 C:16 4.69 -10.47 C:17 5.90 -8.37 C:18 10.75 -8.37 C:19 15.61 -8.37 C:20 20.46 -8.37 O 25.28 -13.97 O 25.28 -8.37 C:14 7.11 -10.47 C:10 11.96 -10.47 C:6 16.82 -10.47 C:2 21.67 -10.47 C:1004 26.51 -11.87 C:1003 26.51 -10.47 C:1006 24.08 -11.87 C:13 8.32 -9.77 C:9 13.17 -9.77 C:5 18.03 -9.77 C:1 22.88 -9.77 C:12 9.54 -10.47 C:8 14.40 -10.47 C:4 19.25 -10.47 C:15 5.90 -9.77 C:11 10.75 -9.77 C:7 15.61 -9.77 C:3 20.46 -9.77 C:1005 25.29 -12.57 C:1002 25.29 -9.77 C:1001 24.08 -10.47 1 22 1 2 22 1 3 23 1 4 24 1 5 25 1 6 26 1 7 27 1 8 15 1 8 22 2 9 16 1 9 23 2 10 17 1 10 24 2 11 18 1 11 25 2 12 13 1 12 26 2 13 27 2 14 26 1 14 28 2 15 19 1 16 20 1 17 21 1 18 28 1 19 23 1 20 24 1 21 25 1 27 28 1', '28 28 C 4.69 -10.47 C 5.90 -8.37 C 10.75 -8.37 C 15.61 -8.37 C 20.46 -8.37 O 25.28 -13.97 O 25.28 -8.37 C 7.11 -10.47 C 11.96 -10.47 C 16.82 -10.47 C 21.67 -10.47 C 26.51 -11.87 C 26.51 -10.47 C 24.08 -11.87 C 8.32 -9.77 C 13.17 -9.77 C 18.03 -9.77 C 22.88 -9.77 C 9.54 -10.47 C 14.40 -10.47 C 19.25 -10.47 C 5.90 -9.77 C 10.75 -9.77 C 15.61 -9.77 C 20.46 -9.77 C 25.29 -12.57 C 25.29 -9.77 C 24.08 -10.47 1 22 1 2 22 1 3 23 1 4 24 1 5 25 1 6 26 1 7 27 1 8 15 1 8 22 2 9 16 1 9 23 2 10 17 1 10 24 2 11 18 1 11 25 2 12 13 1 12 26 2 13 27 2 14 26 1 14 28 2 15 19 1 16 20 1 17 21 1 18 28 1 19 23 1 20 24 1 21 25 1 27 28 1', '28 28 C:26 4.69 -10.47 C:18 5.90 -8.37 C:16 10.75 -8.37 C:16 15.61 -8.37 C:16 20.46 -8.37 O 25.28 -13.97 O 25.28 -8.37 C:124 7.11 -10.47 C:124 11.96 -10.47 C:124 16.82 -10.47 C:121 21.67 -10.47 C:114 26.51 -11.87 C:116 26.51 -10.47 C:116 24.08 -11.87 C:26 8.32 -9.77 C:27 13.17 -9.77 C:27 18.03 -9.77 C:30 22.88 -9.77 C:40 9.54 -10.47 C:40 14.40 -10.47 C:40 19.25 -10.47 C:131 5.90 -9.77 C:135 10.75 -9.77 C:136 15.61 -9.77 C:139 20.46 -9.77 C:149 25.29 -12.57 C:148 25.29 -9.77 C:128 24.08 -10.47 1 22 1 2 22 1 3 23 1 4 24 1 5 25 1 6 26 1 7 27 1 8 15 1 8 22 2 9 16 1 9 23 2 10 17 1 10 24 2 11 18 1 11 25 2 12 13 1 12 26 2 13 27 2 14 26 1 14 28 2 15 19 1 16 20 1 17 21 1 18 28 1 19 23 1 20 24 1 21 25 1 27 28 1', 'C26H38O2', 382.277, 'C', 'np95_893_1', 2369, '', '', '1', 1, NULL, NULL),
(5609, 'Acetoxyhydrohalimic acid ', '', 'Terpenoids', 'Diterpenoids', 'Halimanes', '[H][C@:5]12[CH2:6][CH2:7][C@@H:8]([CH3:17])[C@:9]([CH3:20])([CH2:11][CH2:12][C@@H:13]([CH3:16])[CH2:14][CH2:15]O[C:15001]([CH3:15002])=O)[C:10]1=[CH:1][CH2:2][CH2:3][C@:4]2([CH3:18])[C:19](=O)O', '[H][C@]12CC[C@@H](C)[C@](C)(CC[C@@H](C)CCOC(C)=O)C1=CCC[C@]2(C)C(=O)O', '[H][C@:38]12[CH2:23][CH2:28][C@@H:39]([CH3:16])[C@:43]([CH3:22])([CH2:35][CH2:31][C@@H:31]([CH3:20])[CH2:37][CH2:63]O[C:171]([CH3:21])=O)[C:141]1=[CH:120][CH2:23][CH2:30][C@:45]2([CH3:20])[C:185](=O)O', '27 28 H 12.51 -14.47 C:15002 21.13 -7.09 C:16 13.75 -7.00 C:17 16.27 -11.33 C:20 14.90 -10.43 C:18 12.22 -15.29 O 19.89 -9.17 O 10.71 -16.61 O 8.94 -14.97 C:1 11.26 -11.33 C:2 10.02 -12.04 C:15 17.49 -7.73 C:14 16.27 -7.00 C:12 15.02 -9.15 C:7 15.02 -13.50 C:3 10.02 -13.50 C:6 13.75 -14.22 C:11 13.75 -9.89 O 18.71 -7.05 C:15001 19.91 -7.77 C:19 10.30 -15.27 C:10 12.51 -12.04 C:13 15.02 -7.73 C:8 15.02 -12.04 C:5 12.51 -13.50 C:9 13.75 -11.33 C:4 11.26 -14.22 25 1 -1 2 20 1 23 3 -1 24 4 -2 26 5 -2 27 6 -2 7 20 2 8 21 2 9 21 1 10 11 1 10 22 2 11 16 1 12 13 1 12 19 1 13 23 1 14 18 1 14 23 1 15 17 1 15 24 1 16 27 1 17 25 1 18 26 1 19 20 1 27 21 -1 22 25 1 22 26 1 24 26 1 25 27 1', '27 28 H 12.51 -14.47 C 21.13 -7.09 C 13.75 -7.00 C 16.27 -11.33 C 14.90 -10.43 C 12.22 -15.29 O 19.89 -9.17 O 10.71 -16.61 O 8.94 -14.97 C 11.26 -11.33 C 10.02 -12.04 C 17.49 -7.73 C 16.27 -7.00 C 15.02 -9.15 C 15.02 -13.50 C 10.02 -13.50 C 13.75 -14.22 C 13.75 -9.89 O 18.71 -7.05 C 19.91 -7.77 C 10.30 -15.27 C 12.51 -12.04 C 15.02 -7.73 C 15.02 -12.04 C 12.51 -13.50 C 13.75 -11.33 C 11.26 -14.22 25 1 -1 2 20 1 23 3 -1 24 4 -2 26 5 -2 27 6 -2 7 20 2 8 21 2 9 21 1 10 11 1 10 22 2 11 16 1 12 13 1 12 19 1 13 23 1 14 18 1 14 23 1 15 17 1 15 24 1 16 27 1 17 25 1 18 26 1 19 20 1 27 21 -1 22 25 1 22 26 1 24 26 1 25 27 1', '27 28 H 12.51 -14.47 C:21 21.13 -7.09 C:20 13.75 -7.00 C:16 16.27 -11.33 C:22 14.90 -10.43 C:20 12.22 -15.29 O 19.89 -9.17 O 10.71 -16.61 O 8.94 -14.97 C:120 11.26 -11.33 C:23 10.02 -12.04 C:63 17.49 -7.73 C:37 16.27 -7.00 C:31 15.02 -9.15 C:28 15.02 -13.50 C:30 10.02 -13.50 C:23 13.75 -14.22 C:35 13.75 -9.89 O 18.71 -7.05 C:171 19.91 -7.77 C:185 10.30 -15.27 C:141 12.51 -12.04 C:31 15.02 -7.73 C:39 15.02 -12.04 C:38 12.51 -13.50 C:43 13.75 -11.33 C:45 11.26 -14.22 25 1 -1 2 20 1 23 3 -1 24 4 -2 26 5 -2 27 6 -2 7 20 2 8 21 2 9 21 1 10 11 1 10 22 2 11 16 1 12 13 1 12 19 1 13 23 1 14 18 1 14 23 1 15 17 1 15 24 1 16 27 1 17 25 1 18 26 1 19 20 1 27 21 -1 22 25 1 22 26 1 24 26 1 25 27 1', 'C22H36O4', 364.241, 'C', 'ph44_1301_12', 500, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(5610, 'Hydrohalimic acid', '', 'Terpenoids', 'Diterpenoids', 'Halimanes', '[H][C@:5]12[CH2:6][CH2:7][C@@H:8]([CH3:17])[C@:9]([CH3:20])([CH2:11][CH2:12][C@@H:13]([CH3:16])[CH2:14][CH2:15]O)[C:10]1=[CH:1][CH2:2][CH2:3][C@:4]2([CH3:18])[C:19](=O)O', '[H][C@]12CC[C@@H](C)[C@](C)(CC[C@@H](C)CCO)C1=CCC[C@]2(C)C(=O)O', '[H][C@:38]12[CH2:23][CH2:28][C@@H:39]([CH3:16])[C@:43]([CH3:22])([CH2:36][CH2:31][C@@H:30]([CH3:20])[CH2:39][CH2:61]O)[C:148]1=[CH:119][CH2:23][CH2:30][C@:45]2([CH3:20])[C:184](=O)O', '24 25 H 13.09 -13.79 C:16 14.31 -6.41 C:17 16.80 -10.69 C:20 15.45 -9.80 C:18 12.80 -14.60 O 11.31 -15.91 O 19.21 -6.46 O 9.56 -14.29 C:1 11.85 -10.69 C:15 18.01 -7.13 C:2 10.63 -11.39 C:14 16.80 -6.41 C:12 15.57 -8.54 C:7 15.57 -12.83 C:3 10.63 -12.83 C:6 14.31 -13.54 C:11 14.31 -9.27 C:19 10.90 -14.58 C:10 13.09 -11.39 C:13 15.57 -7.13 C:8 15.57 -11.39 C:5 13.09 -12.83 C:9 14.31 -10.69 C:4 11.85 -13.54 22 1 -1 20 2 -1 21 3 -2 23 4 -2 24 5 -2 6 18 2 7 10 1 8 18 1 9 11 1 9 19 2 10 12 1 11 15 1 12 20 1 13 17 1 13 20 1 14 16 1 14 21 1 15 24 1 16 22 1 17 23 1 24 18 -1 19 22 1 19 23 1 21 23 1 22 24 1', '24 25 H 13.09 -13.79 C 14.31 -6.41 C 16.80 -10.69 C 15.45 -9.80 C 12.80 -14.60 O 11.31 -15.91 O 19.21 -6.46 O 9.56 -14.29 C 11.85 -10.69 C 18.01 -7.13 C 10.63 -11.39 C 16.80 -6.41 C 15.57 -8.54 C 15.57 -12.83 C 10.63 -12.83 C 14.31 -13.54 C 14.31 -9.27 C 10.90 -14.58 C 13.09 -11.39 C 15.57 -7.13 C 15.57 -11.39 C 13.09 -12.83 C 14.31 -10.69 C 11.85 -13.54 22 1 -1 20 2 -1 21 3 -2 23 4 -2 24 5 -2 6 18 2 7 10 1 8 18 1 9 11 1 9 19 2 10 12 1 11 15 1 12 20 1 13 17 1 13 20 1 14 16 1 14 21 1 15 24 1 16 22 1 17 23 1 24 18 -1 19 22 1 19 23 1 21 23 1 22 24 1', '24 25 H 13.09 -13.79 C:20 14.31 -6.41 C:16 16.80 -10.69 C:22 15.45 -9.80 C:20 12.80 -14.60 O 11.31 -15.91 O 19.21 -6.46 O 9.56 -14.29 C:119 11.85 -10.69 C:61 18.01 -7.13 C:23 10.63 -11.39 C:39 16.80 -6.41 C:31 15.57 -8.54 C:28 15.57 -12.83 C:30 10.63 -12.83 C:23 14.31 -13.54 C:36 14.31 -9.27 C:184 10.90 -14.58 C:148 13.09 -11.39 C:30 15.57 -7.13 C:39 15.57 -11.39 C:38 13.09 -12.83 C:43 14.31 -10.69 C:45 11.85 -13.54 22 1 -1 20 2 -1 21 3 -2 23 4 -2 24 5 -2 6 18 2 7 10 1 8 18 1 9 11 1 9 19 2 10 12 1 11 15 1 12 20 1 13 17 1 13 20 1 14 16 1 14 21 1 15 24 1 16 22 1 17 23 1 24 18 -1 19 22 1 19 23 1 21 23 1 22 24 1', 'C20H34O3', 322.22, 'C', 'ph44_1301_13', 500, '', '', '1', 1, NULL, NULL),
(5611, '', 'Methyl  15-acetoxy-1(10)-ent-halimen-18-oate', 'Terpenoids', 'Diterpenoids', 'Halimanes', '[H][C@:5]12[CH2:6][CH2:7][C@@H:8]([CH3:17])[C@:9]([CH3:20])([CH2:11][CH2:12][C@@H:13]([CH3:16])[CH2:14][CH2:15]O[C:15001]([CH3:15002])=O)[C:10]1=[CH:1][CH2:2][CH2:3][C@:4]2([CH3:18])[C:19](=O)O[CH3:19001]', '[H][C@]12CC[C@@H](C)[C@](C)(CC[C@@H](C)CCOC(C)=O)C1=CCC[C@]2(C)C(=O)OC', '[H][C@:38]12[CH2:23][CH2:28][C@@H:38]([CH3:16])[C@:43]([CH3:23])([CH2:35][CH2:31][C@@H:31]([CH3:20])[CH2:37][CH2:63]O[C:171]([CH3:21])=O)[C:141]1=[CH:119][CH2:23][CH2:31][C@:45]2([CH3:20])[C:179](=O)O[CH3:52]', '28 29 H 13.54 -13.79 C:19001 9.08 -15.33 C:15002 22.05 -6.50 C:16 14.76 -6.41 C:17 17.25 -10.69 C:20 15.90 -9.80 C:18 13.25 -14.60 O 20.83 -8.56 O 11.76 -15.91 C:1 12.30 -10.69 C:2 11.08 -11.39 C:15 18.46 -7.13 C:14 17.25 -6.41 C:12 16.02 -8.54 C:7 16.02 -12.83 C:3 11.08 -12.83 C:6 14.76 -13.54 C:11 14.76 -9.27 O 10.01 -14.29 O 19.66 -6.46 C:15001 20.85 -7.17 C:19 11.35 -14.58 C:10 13.54 -11.39 C:13 16.02 -7.13 C:8 16.02 -11.39 C:5 13.54 -12.83 C:9 14.76 -10.69 C:4 12.30 -13.54 26 1 -1 2 19 1 3 21 1 24 4 -1 25 5 -2 27 6 -2 28 7 -2 8 21 2 9 22 2 10 11 1 10 23 2 11 16 1 12 13 1 12 20 1 13 24 1 14 18 1 14 24 1 15 17 1 15 25 1 16 28 1 17 26 1 18 27 1 19 22 1 20 21 1 28 22 -1 23 26 1 23 27 1 25 27 1 26 28 1', '28 29 H 13.54 -13.79 C 9.08 -15.33 C 22.05 -6.50 C 14.76 -6.41 C 17.25 -10.69 C 15.90 -9.80 C 13.25 -14.60 O 20.83 -8.56 O 11.76 -15.91 C 12.30 -10.69 C 11.08 -11.39 C 18.46 -7.13 C 17.25 -6.41 C 16.02 -8.54 C 16.02 -12.83 C 11.08 -12.83 C 14.76 -13.54 C 14.76 -9.27 O 10.01 -14.29 O 19.66 -6.46 C 20.85 -7.17 C 11.35 -14.58 C 13.54 -11.39 C 16.02 -7.13 C 16.02 -11.39 C 13.54 -12.83 C 14.76 -10.69 C 12.30 -13.54 26 1 -1 2 19 1 3 21 1 24 4 -1 25 5 -2 27 6 -2 28 7 -2 8 21 2 9 22 2 10 11 1 10 23 2 11 16 1 12 13 1 12 20 1 13 24 1 14 18 1 14 24 1 15 17 1 15 25 1 16 28 1 17 26 1 18 27 1 19 22 1 20 21 1 28 22 -1 23 26 1 23 27 1 25 27 1 26 28 1', '28 29 H 13.54 -13.79 C:52 9.08 -15.33 C:21 22.05 -6.50 C:20 14.76 -6.41 C:16 17.25 -10.69 C:23 15.90 -9.80 C:20 13.25 -14.60 O 20.83 -8.56 O 11.76 -15.91 C:119 12.30 -10.69 C:23 11.08 -11.39 C:63 18.46 -7.13 C:37 17.25 -6.41 C:31 16.02 -8.54 C:28 16.02 -12.83 C:31 11.08 -12.83 C:23 14.76 -13.54 C:35 14.76 -9.27 O 10.01 -14.29 O 19.66 -6.46 C:171 20.85 -7.17 C:179 11.35 -14.58 C:141 13.54 -11.39 C:31 16.02 -7.13 C:38 16.02 -11.39 C:38 13.54 -12.83 C:43 14.76 -10.69 C:45 12.30 -13.54 26 1 -1 2 19 1 3 21 1 24 4 -1 25 5 -2 27 6 -2 28 7 -2 8 21 2 9 22 2 10 11 1 10 23 2 11 16 1 12 13 1 12 20 1 13 24 1 14 18 1 14 24 1 15 17 1 15 25 1 16 28 1 17 26 1 18 27 1 19 22 1 20 21 1 28 22 -1 23 26 1 23 27 1 25 27 1 26 28 1', 'C23H38O4', 378.252, 'C', 'ph44_1301_14', 500, '', '', '1', 1, NULL, NULL),
(5612, '', 'Methyl 15-hydroxy-1(10)-ent-halimen-19-oate', 'Terpenoids', 'Diterpenoids', 'Halimanes', '[H][C@:5]12[CH2:6][CH2:7][C@@H:8]([CH3:17])[C@:9]([CH3:20])([CH2:11][CH2:12][C@@H:13]([CH3:16])[CH2:14][CH2:15]O)[C:10]1=[CH:1][CH2:2][CH2:3][C@:4]2([CH3:18])[C:19](=O)O[CH3:19001]', '[H][C@]12CC[C@@H](C)[C@](C)(CC[C@@H](C)CCO)C1=CCC[C@]2(C)C(=O)OC', '[H][C@:38]12[CH2:23][CH2:28][C@@H:38]([CH3:15])[C@:42]([CH3:22])([CH2:36][CH2:31][C@@H:30]([CH3:20])[CH2:39][CH2:61]O)[C:141]1=[CH:119][CH2:22][CH2:30][C@:45]2([CH3:20])[C:178](=O)O[CH3:51]', '25 26 H 13.54 -13.79 C:19001 9.08 -15.33 C:16 14.76 -6.41 C:17 17.25 -10.69 C:20 15.90 -9.80 C:18 13.25 -14.60 O 11.76 -15.91 O 19.66 -6.46 C:1 12.30 -10.69 C:15 18.46 -7.13 C:2 11.08 -11.39 C:14 17.25 -6.41 C:12 16.02 -8.54 C:7 16.02 -12.83 C:3 11.08 -12.83 C:6 14.76 -13.54 C:11 14.76 -9.27 O 10.01 -14.29 C:19 11.35 -14.58 C:10 13.54 -11.39 C:13 16.02 -7.13 C:8 16.02 -11.39 C:5 13.54 -12.83 C:9 14.76 -10.69 C:4 12.30 -13.54 23 1 -1 2 18 1 21 3 -1 22 4 -2 24 5 -2 25 6 -2 7 19 2 8 10 1 9 11 1 9 20 2 10 12 1 11 15 1 12 21 1 13 17 1 13 21 1 14 16 1 14 22 1 15 25 1 16 23 1 17 24 1 18 19 1 25 19 -1 20 23 1 20 24 1 22 24 1 23 25 1', '25 26 H 13.54 -13.79 C 9.08 -15.33 C 14.76 -6.41 C 17.25 -10.69 C 15.90 -9.80 C 13.25 -14.60 O 11.76 -15.91 O 19.66 -6.46 C 12.30 -10.69 C 18.46 -7.13 C 11.08 -11.39 C 17.25 -6.41 C 16.02 -8.54 C 16.02 -12.83 C 11.08 -12.83 C 14.76 -13.54 C 14.76 -9.27 O 10.01 -14.29 C 11.35 -14.58 C 13.54 -11.39 C 16.02 -7.13 C 16.02 -11.39 C 13.54 -12.83 C 14.76 -10.69 C 12.30 -13.54 23 1 -1 2 18 1 21 3 -1 22 4 -2 24 5 -2 25 6 -2 7 19 2 8 10 1 9 11 1 9 20 2 10 12 1 11 15 1 12 21 1 13 17 1 13 21 1 14 16 1 14 22 1 15 25 1 16 23 1 17 24 1 18 19 1 25 19 -1 20 23 1 20 24 1 22 24 1 23 25 1', '25 26 H 13.54 -13.79 C:51 9.08 -15.33 C:20 14.76 -6.41 C:15 17.25 -10.69 C:22 15.90 -9.80 C:20 13.25 -14.60 O 11.76 -15.91 O 19.66 -6.46 C:119 12.30 -10.69 C:61 18.46 -7.13 C:22 11.08 -11.39 C:39 17.25 -6.41 C:31 16.02 -8.54 C:28 16.02 -12.83 C:30 11.08 -12.83 C:23 14.76 -13.54 C:36 14.76 -9.27 O 10.01 -14.29 C:178 11.35 -14.58 C:141 13.54 -11.39 C:30 16.02 -7.13 C:38 16.02 -11.39 C:38 13.54 -12.83 C:42 14.76 -10.69 C:45 12.30 -13.54 23 1 -1 2 18 1 21 3 -1 22 4 -2 24 5 -2 25 6 -2 7 19 2 8 10 1 9 11 1 9 20 2 10 12 1 11 15 1 12 21 1 13 17 1 13 21 1 14 16 1 14 22 1 15 25 1 16 23 1 17 24 1 18 19 1 25 19 -1 20 23 1 20 24 1 22 24 1 23 25 1', 'C21H36O3', 336.231, 'C', 'ph44_1301_15', 500, '', '', '1', 1, NULL, NULL),
(5613, '', 'Methyl 15-methoxy-1(10)-ent-halimen-19-oate', 'Terpenoids', 'Diterpenoids', 'Halimanes', '[H][C@:5]12[CH2:6][CH2:7][C@@H:8]([CH3:17])[C@:9]([CH3:20])([CH2:11][CH2:12][C@@H:13]([CH3:16])[CH2:14][CH2:15]O[CH3:15001])[C:10]1=[CH:1][CH2:2][CH2:3][C@:4]2([CH3:18])[C:19](=O)O[CH3:19001]', '[H][C@]12CC[C@@H](C)[C@](C)(CC[C@@H](C)CCOC)C1=CCC[C@]2(C)C(=O)OC', '[H][C@:38]12[CH2:23][CH2:28][C@@H:38]([CH3:16])[C@:43]([CH3:23])([CH2:37][CH2:31][C@@H:30]([CH3:20])[CH2:37][CH2:71]O[CH3:52])[C:142]1=[CH:119][CH2:23][CH2:31][C@:45]2([CH3:20])[C:179](=O)O[CH3:59]', '26 27 H 13.54 -13.79 C:15001 20.85 -7.17 C:19001 9.08 -15.33 C:16 14.76 -6.41 C:17 17.25 -10.69 C:20 15.90 -9.80 C:18 13.25 -14.60 O 11.76 -15.91 C:1 12.30 -10.69 C:2 11.08 -11.39 C:15 18.46 -7.13 C:14 17.25 -6.41 C:12 16.02 -8.54 C:7 16.02 -12.83 C:3 11.08 -12.83 C:6 14.76 -13.54 C:11 14.76 -9.27 O 19.66 -6.46 O 10.01 -14.29 C:19 11.35 -14.58 C:10 13.54 -11.39 C:13 16.02 -7.13 C:8 16.02 -11.39 C:5 13.54 -12.83 C:9 14.76 -10.69 C:4 12.30 -13.54 24 1 -1 2 18 1 3 19 1 22 4 -1 23 5 -2 25 6 -2 26 7 -2 8 20 2 9 10 1 9 21 2 10 15 1 11 12 1 11 18 1 12 22 1 13 17 1 13 22 1 14 16 1 14 23 1 15 26 1 16 24 1 17 25 1 19 20 1 26 20 -1 21 24 1 21 25 1 23 25 1 24 26 1', '26 27 H 13.54 -13.79 C 20.85 -7.17 C 9.08 -15.33 C 14.76 -6.41 C 17.25 -10.69 C 15.90 -9.80 C 13.25 -14.60 O 11.76 -15.91 C 12.30 -10.69 C 11.08 -11.39 C 18.46 -7.13 C 17.25 -6.41 C 16.02 -8.54 C 16.02 -12.83 C 11.08 -12.83 C 14.76 -13.54 C 14.76 -9.27 O 19.66 -6.46 O 10.01 -14.29 C 11.35 -14.58 C 13.54 -11.39 C 16.02 -7.13 C 16.02 -11.39 C 13.54 -12.83 C 14.76 -10.69 C 12.30 -13.54 24 1 -1 2 18 1 3 19 1 22 4 -1 23 5 -2 25 6 -2 26 7 -2 8 20 2 9 10 1 9 21 2 10 15 1 11 12 1 11 18 1 12 22 1 13 17 1 13 22 1 14 16 1 14 23 1 15 26 1 16 24 1 17 25 1 19 20 1 26 20 -1 21 24 1 21 25 1 23 25 1 24 26 1', '26 27 H 13.54 -13.79 C:52 20.85 -7.17 C:59 9.08 -15.33 C:20 14.76 -6.41 C:16 17.25 -10.69 C:23 15.90 -9.80 C:20 13.25 -14.60 O 11.76 -15.91 C:119 12.30 -10.69 C:23 11.08 -11.39 C:71 18.46 -7.13 C:37 17.25 -6.41 C:31 16.02 -8.54 C:28 16.02 -12.83 C:31 11.08 -12.83 C:23 14.76 -13.54 C:37 14.76 -9.27 O 19.66 -6.46 O 10.01 -14.29 C:179 11.35 -14.58 C:142 13.54 -11.39 C:30 16.02 -7.13 C:38 16.02 -11.39 C:38 13.54 -12.83 C:43 14.76 -10.69 C:45 12.30 -13.54 24 1 -1 2 18 1 3 19 1 22 4 -1 23 5 -2 25 6 -2 26 7 -2 8 20 2 9 10 1 9 21 2 10 15 1 11 12 1 11 18 1 12 22 1 13 17 1 13 22 1 14 16 1 14 23 1 15 26 1 16 24 1 17 25 1 19 20 1 26 20 -1 21 24 1 21 25 1 23 25 1 24 26 1', 'C22H38O3', 350.242, 'C', 'ph44_1301_16', 500, '', '', '1', 1, NULL, NULL),
(5614, '', 'Methyl 15-Z-cinnamoyloxy-1(10)-ent-halimen-19-oate', 'Terpenoids', 'Diterpenoids', 'Halimanes', '[H][C@:5]23[CH2:6][CH2:7][C@@H:8]([CH3:17])[C@:9]([CH3:20])([CH2:11][CH2:12][C@@H:13]([CH3:16])[CH2:14][CH2:15]O[C:15001](=O)[CH:15002]=[CH:15003][c:15004]1[cH:15005][cH:15006][cH:15007][cH:15008][cH:15009]1)[C:10]2=[CH:1][CH2:2][CH2:3][C@:4]3([CH3:18])[C:19](=O)O[CH3:19001]', '[H][C@]23CC[C@@H](C)[C@](C)(CC[C@@H](C)CCOC(=O)C=Cc1ccccc1)C2=CCC[C@]3(C)C(=O)OC', '[H][C@:38]23[CH2:23][CH2:28][C@@H:38]([CH3:16])[C@:43]([CH3:23])([CH2:35][CH2:31][C@@H:31]([CH3:20])[CH2:37][CH2:63]O[C:166](=O)[CH:120]=[CH:143][c:135]1[cH:128][cH:130][cH:129][cH:130][cH:128]1)[C:142]2=[CH:119][CH2:23][CH2:31][C@:45]3([CH3:20])[C:179](=O)O[CH3:52]', '35 37 H 12.36 -13.79 C:19001 7.90 -15.33 C:16 13.58 -6.41 C:17 16.07 -10.69 C:20 14.72 -9.80 C:18 12.07 -14.60 O 19.65 -8.56 O 10.58 -15.91 C:15002 20.87 -6.50 C:15003 22.04 -7.22 C:1 11.12 -10.69 C:15007 21.99 -11.42 C:15006 23.22 -10.74 C:15008 20.79 -10.70 C:15005 23.24 -9.34 C:15009 20.79 -9.30 C:2 9.90 -11.39 C:15 17.28 -7.13 C:14 16.07 -6.41 C:12 14.84 -8.54 C:7 14.84 -12.83 C:3 9.90 -12.83 C:6 13.58 -13.54 C:11 13.58 -9.27 O 8.83 -14.29 O 18.48 -6.46 C:15001 19.67 -7.17 C:19 10.17 -14.58 C:10 12.36 -11.39 C:15004 22.04 -8.62 C:13 14.84 -7.13 C:8 14.84 -11.39 C:5 12.36 -12.83 C:9 13.58 -10.69 C:4 11.12 -13.54 33 1 -1 2 25 1 31 3 -1 32 4 -2 34 5 -2 35 6 -2 7 27 2 8 28 2 9 10 2 9 27 1 10 30 1 11 17 1 11 29 2 12 13 2 12 14 1 13 15 1 14 16 2 15 30 2 16 30 1 17 22 1 18 19 1 18 26 1 19 31 1 20 24 1 20 31 1 21 23 1 21 32 1 22 35 1 23 33 1 24 34 1 25 28 1 26 27 1 35 28 -1 29 33 1 29 34 1 32 34 1 33 35 1', '35 37 H 12.36 -13.79 C 7.90 -15.33 C 13.58 -6.41 C 16.07 -10.69 C 14.72 -9.80 C 12.07 -14.60 O 19.65 -8.56 O 10.58 -15.91 C 20.87 -6.50 C 22.04 -7.22 C 11.12 -10.69 C 21.99 -11.42 C 23.22 -10.74 C 20.79 -10.70 C 23.24 -9.34 C 20.79 -9.30 C 9.90 -11.39 C 17.28 -7.13 C 16.07 -6.41 C 14.84 -8.54 C 14.84 -12.83 C 9.90 -12.83 C 13.58 -13.54 C 13.58 -9.27 O 8.83 -14.29 O 18.48 -6.46 C 19.67 -7.17 C 10.17 -14.58 C 12.36 -11.39 C 22.04 -8.62 C 14.84 -7.13 C 14.84 -11.39 C 12.36 -12.83 C 13.58 -10.69 C 11.12 -13.54 33 1 -1 2 25 1 31 3 -1 32 4 -2 34 5 -2 35 6 -2 7 27 2 8 28 2 9 10 2 9 27 1 10 30 1 11 17 1 11 29 2 12 13 2 12 14 1 13 15 1 14 16 2 15 30 2 16 30 1 17 22 1 18 19 1 18 26 1 19 31 1 20 24 1 20 31 1 21 23 1 21 32 1 22 35 1 23 33 1 24 34 1 25 28 1 26 27 1 35 28 -1 29 33 1 29 34 1 32 34 1 33 35 1', '35 37 H 12.36 -13.79 C:52 7.90 -15.33 C:20 13.58 -6.41 C:16 16.07 -10.69 C:23 14.72 -9.80 C:20 12.07 -14.60 O 19.65 -8.56 O 10.58 -15.91 C:120 20.87 -6.50 C:143 22.04 -7.22 C:119 11.12 -10.69 C:129 21.99 -11.42 C:130 23.22 -10.74 C:130 20.79 -10.70 C:128 23.24 -9.34 C:128 20.79 -9.30 C:23 9.90 -11.39 C:63 17.28 -7.13 C:37 16.07 -6.41 C:31 14.84 -8.54 C:28 14.84 -12.83 C:31 9.90 -12.83 C:23 13.58 -13.54 C:35 13.58 -9.27 O 8.83 -14.29 O 18.48 -6.46 C:166 19.67 -7.17 C:179 10.17 -14.58 C:142 12.36 -11.39 C:135 22.04 -8.62 C:31 14.84 -7.13 C:38 14.84 -11.39 C:38 12.36 -12.83 C:43 13.58 -10.69 C:45 11.12 -13.54 33 1 -1 2 25 1 31 3 -1 32 4 -2 34 5 -2 35 6 -2 7 27 2 8 28 2 9 10 2 9 27 1 10 30 1 11 17 1 11 29 2 12 13 2 12 14 1 13 15 1 14 16 2 15 30 2 16 30 1 17 22 1 18 19 1 18 26 1 19 31 1 20 24 1 20 31 1 21 23 1 21 32 1 22 35 1 23 33 1 24 34 1 25 28 1 26 27 1 35 28 -1 29 33 1 29 34 1 32 34 1 33 35 1', 'C30H42O4', 466.327, 'C', 'ph44_1301_17', 500, '', '', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(5644, 'Neocuprenenol', '', 'Terpenoids', 'Sesquiterpenoids', 'Cuparanes', '[CH3:15][C:3]2(O)[CH:2]=[CH:1][CH:6]([C:7]1([CH3:14])[CH2:8][CH2:9][CH2:10][C:11]1([CH3:13])[CH3:12])[CH2:5][CH2:4]2', 'CC2(O)C=CC(C1(C)CCCC1(C)C)CC2', '[CH3:30][C:67]2(O)[CH:134]=[CH:133][CH:42]([C:47]1([CH3:18])[CH2:39][CH2:19][CH2:42][C:44]1([CH3:26])[CH3:26])[CH2:22][CH2:38]2', '16 17 C:15 11.70 -10.52 C:13 17.07 -12.58 C:12 18.40 -13.02 C:14 16.48 -9.39 O 12.40 -11.73 C:1 15.20 -11.73 C:2 13.80 -11.73 C:9 19.46 -9.82 C:5 15.20 -9.31 C:4 13.80 -9.31 C:10 19.46 -11.22 C:8 18.12 -9.39 C:6 15.90 -10.52 C:3 13.10 -10.52 C:11 18.12 -11.65 C:7 17.30 -10.52 1 14 1 2 15 1 3 15 1 4 16 1 5 14 1 6 7 2 6 13 1 7 14 1 8 11 1 8 12 1 9 10 1 9 13 1 10 14 1 11 15 1 12 16 1 13 16 1 15 16 1', '16 17 C 11.70 -10.52 C 17.07 -12.58 C 18.40 -13.02 C 16.48 -9.39 O 12.40 -11.73 C 15.20 -11.73 C 13.80 -11.73 C 19.46 -9.82 C 15.20 -9.31 C 13.80 -9.31 C 19.46 -11.22 C 18.12 -9.39 C 15.90 -10.52 C 13.10 -10.52 C 18.12 -11.65 C 17.30 -10.52 1 14 1 2 15 1 3 15 1 4 16 1 5 14 1 6 7 2 6 13 1 7 14 1 8 11 1 8 12 1 9 10 1 9 13 1 10 14 1 11 15 1 12 16 1 13 16 1 15 16 1', '16 17 C:30 11.70 -10.52 C:26 17.07 -12.58 C:26 18.40 -13.02 C:18 16.48 -9.39 O 12.40 -11.73 C:133 15.20 -11.73 C:134 13.80 -11.73 C:19 19.46 -9.82 C:22 15.20 -9.31 C:38 13.80 -9.31 C:42 19.46 -11.22 C:39 18.12 -9.39 C:42 15.90 -10.52 C:67 13.10 -10.52 C:44 18.12 -11.65 C:47 17.30 -10.52 1 14 1 2 15 1 3 15 1 4 16 1 5 14 1 6 7 2 6 13 1 7 14 1 8 11 1 8 12 1 9 10 1 9 13 1 10 14 1 11 15 1 12 16 1 13 16 1 15 16 1', 'C15H26O', 222.16, 'B', 'ph45_353_3', 1610, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(5645, 'Cuparadiepoxide', '', 'Terpenoids', 'Sesquiterpenoids', 'Cuparanes', '[H][C@:6]4([C@:7]1([CH3:14])[CH2:8][CH2:9][CH2:10][C@@:11]1([CH3:13])[CH3:12])[CH2:5][C@H:4]2O[C@@:3]2([CH3:15])[C@H:2]3O[C@H:1]34', '[H][C@]4([C@]1(C)CCC[C@@]1(C)C)C[C@H]2O[C@@]2(C)[C@H]3O[C@H]34', '[H][C@:41]4([C@:44]1([CH3:18])[CH2:40][CH2:19][CH2:42][C@@:47]1([CH3:24])[CH3:25])[CH2:22][C@H:55]2O[C@@:53]2([CH3:21])[C@H:50]3O[C@H:54]34', '18 21 H 16.62 -11.29 C:13 17.09 -12.55 C:12 18.43 -13.00 C:14 16.49 -9.32 C:15 11.66 -10.46 C:9 19.51 -9.75 C:10 19.51 -11.17 C:8 18.15 -9.32 C:5 15.20 -9.24 O 14.49 -12.92 O 12.37 -9.24 C:4 13.79 -9.24 C:1 15.20 -11.69 C:2 13.79 -11.69 C:11 18.15 -11.61 C:6 15.91 -10.46 C:7 17.32 -10.46 C:3 13.08 -10.46 16 1 -1 15 2 -2 15 3 -1 17 4 -1 18 5 -1 6 7 1 6 8 1 7 15 1 8 17 1 9 12 1 9 16 1 13 10 -2 14 10 -2 12 11 -2 18 11 -2 12 18 1 13 14 1 13 16 1 14 18 1 15 17 1 16 17 1', '18 21 H 16.62 -11.29 C 17.09 -12.55 C 18.43 -13.00 C 16.49 -9.32 C 11.66 -10.46 C 19.51 -9.75 C 19.51 -11.17 C 18.15 -9.32 C 15.20 -9.24 O 14.49 -12.92 O 12.37 -9.24 C 13.79 -9.24 C 15.20 -11.69 C 13.79 -11.69 C 18.15 -11.61 C 15.91 -10.46 C 17.32 -10.46 C 13.08 -10.46 16 1 -1 15 2 -2 15 3 -1 17 4 -1 18 5 -1 6 7 1 6 8 1 7 15 1 8 17 1 9 12 1 9 16 1 13 10 -2 14 10 -2 12 11 -2 18 11 -2 12 18 1 13 14 1 13 16 1 14 18 1 15 17 1 16 17 1', '18 21 H 16.62 -11.29 C:24 17.09 -12.55 C:25 18.43 -13.00 C:18 16.49 -9.32 C:21 11.66 -10.46 C:19 19.51 -9.75 C:42 19.51 -11.17 C:40 18.15 -9.32 C:22 15.20 -9.24 O 14.49 -12.92 O 12.37 -9.24 C:55 13.79 -9.24 C:54 15.20 -11.69 C:50 13.79 -11.69 C:47 18.15 -11.61 C:41 15.91 -10.46 C:44 17.32 -10.46 C:53 13.08 -10.46 16 1 -1 15 2 -2 15 3 -1 17 4 -1 18 5 -1 6 7 1 6 8 1 7 15 1 8 17 1 9 12 1 9 16 1 13 10 -2 14 10 -2 12 11 -2 18 11 -2 12 18 1 13 14 1 13 16 1 14 18 1 15 17 1 16 17 1', 'C15H24O2', 236.167, 'C', 'ph45_353_4', 1610, '', '', '1', 1, NULL, NULL),
(5646, 'epi-Cuparadiepoxide', '', 'Terpenoids', 'Sesquiterpenoids', 'Cuparanes', '[H][C@:6]4([C@:7]1([CH3:14])[CH2:8][CH2:9][CH2:10][C@:11]1([CH3:13])[CH3:12])[CH2:5][C@@H:4]2O[C@:3]2([CH3:15])[C@@H:2]3O[C@@H:1]34', '[H][C@]4([C@]1(C)CCC[C@]1(C)C)C[C@@H]2O[C@]2(C)[C@@H]3O[C@@H]34', '[H][C@:38]4([C@:47]1([CH3:19])[CH2:39][CH2:19][CH2:42][C@:44]1([CH3:25])[CH3:25])[CH2:23][C@@H:58]2O[C@:53]2([CH3:21])[C@@H:53]3O[C@@H:52]34', '18 21 H 16.58 -11.31 C:13 17.06 -12.58 C:12 18.41 -13.03 C:14 16.46 -9.34 C:15 11.62 -10.48 C:9 19.48 -9.77 C:10 19.48 -11.19 C:8 18.13 -9.34 C:5 15.17 -9.26 O 14.46 -12.93 O 12.35 -9.27 C:4 13.75 -9.26 C:1 15.17 -11.72 C:2 13.75 -11.72 C:11 18.13 -11.64 C:6 15.87 -10.48 C:7 17.29 -10.48 C:3 13.05 -10.48 16 1 -1 15 2 -1 15 3 -2 17 4 -1 18 5 -2 6 7 1 6 8 1 7 15 1 8 17 1 9 12 1 9 16 1 13 10 -1 14 10 -1 12 11 -1 18 11 -1 12 18 1 13 14 1 13 16 1 14 18 1 15 17 1 16 17 1', '18 21 H 16.58 -11.31 C 17.06 -12.58 C 18.41 -13.03 C 16.46 -9.34 C 11.62 -10.48 C 19.48 -9.77 C 19.48 -11.19 C 18.13 -9.34 C 15.17 -9.26 O 14.46 -12.93 O 12.35 -9.27 C 13.75 -9.26 C 15.17 -11.72 C 13.75 -11.72 C 18.13 -11.64 C 15.87 -10.48 C 17.29 -10.48 C 13.05 -10.48 16 1 -1 15 2 -1 15 3 -2 17 4 -1 18 5 -2 6 7 1 6 8 1 7 15 1 8 17 1 9 12 1 9 16 1 13 10 -1 14 10 -1 12 11 -1 18 11 -1 12 18 1 13 14 1 13 16 1 14 18 1 15 17 1 16 17 1', '18 21 H 16.58 -11.31 C:25 17.06 -12.58 C:25 18.41 -13.03 C:19 16.46 -9.34 C:21 11.62 -10.48 C:19 19.48 -9.77 C:42 19.48 -11.19 C:39 18.13 -9.34 C:23 15.17 -9.26 O 14.46 -12.93 O 12.35 -9.27 C:58 13.75 -9.26 C:52 15.17 -11.72 C:53 13.75 -11.72 C:44 18.13 -11.64 C:38 15.87 -10.48 C:47 17.29 -10.48 C:53 13.05 -10.48 16 1 -1 15 2 -1 15 3 -2 17 4 -1 18 5 -2 6 7 1 6 8 1 7 15 1 8 17 1 9 12 1 9 16 1 13 10 -1 14 10 -1 12 11 -1 18 11 -1 12 18 1 13 14 1 13 16 1 14 18 1 15 17 1 16 17 1', 'C15H24O2', 236.167, 'C', 'ph45_353_5', 1610, '', '', '1', 1, NULL, NULL),
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