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
(19363, '', '1β-Hydroxyarbusculin A', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:7]23[CH2:8][CH2:9][C@@:10]1([CH3:14])[C@H:1](O)[CH2:2][CH2:3][C@@:4]([CH3:15])(O)[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C:11]3=[CH2:13]', '[H][C@@]23CC[C@@]1(C)[C@H](O)CC[C@@](C)(O)[C@]1([H])[C@@]2([H])OC(=O)C3=C', '[H][C@@:50]23[CH2:38][CH2:22][C@@:42]1([CH3:13])[C@H:78](O)[CH2:28][CH2:39][C@@:71]([CH3:24])(O)[C@:57]1([H])[C@@:81]2([H])O[C:170](=O)[C:138]3=[CH2:118]', '22 24 H 18.56 -12.49 H 17.29 -11.16 H 16.01 -12.45 C:13 21.04 -12.15 C:15 15.42 -13.35 C:14 16.01 -8.46 O 19.75 -14.98 O 14.74 -7.81 O 14.02 -13.35 C:2 13.49 -9.93 C:3 13.49 -11.41 C:8 18.56 -9.93 C:9 17.29 -9.21 O 17.59 -13.60 C:11 19.65 -12.45 C:12 19.04 -13.70 C:1 14.74 -9.21 C:7 18.56 -11.41 C:4 14.74 -12.15 C:6 17.29 -12.15 C:10 16.01 -9.93 C:5 16.01 -11.41 18 1 -2 20 2 -1 22 3 -2 4 15 2 19 5 -1 21 6 -1 7 16 2 17 8 -1 19 9 -2 10 11 1 10 17 1 11 19 1 12 13 1 12 18 1 13 21 1 14 16 1 14 20 1 15 16 1 15 18 1 17 21 1 18 20 1 19 22 1 20 22 1 21 22 1', '22 24 H 18.56 -12.49 H 17.29 -11.16 H 16.01 -12.45 C 21.04 -12.15 C 15.42 -13.35 C 16.01 -8.46 O 19.75 -14.98 O 14.74 -7.81 O 14.02 -13.35 C 13.49 -9.93 C 13.49 -11.41 C 18.56 -9.93 C 17.29 -9.21 O 17.59 -13.60 C 19.65 -12.45 C 19.04 -13.70 C 14.74 -9.21 C 18.56 -11.41 C 14.74 -12.15 C 17.29 -12.15 C 16.01 -9.93 C 16.01 -11.41 18 1 -2 20 2 -1 22 3 -2 4 15 2 19 5 -1 21 6 -1 7 16 2 17 8 -1 19 9 -2 10 11 1 10 17 1 11 19 1 12 13 1 12 18 1 13 21 1 14 16 1 14 20 1 15 16 1 15 18 1 17 21 1 18 20 1 19 22 1 20 22 1 21 22 1', '22 24 H 18.56 -12.49 H 17.29 -11.16 H 16.01 -12.45 C:118 21.04 -12.15 C:24 15.42 -13.35 C:13 16.01 -8.46 O 19.75 -14.98 O 14.74 -7.81 O 14.02 -13.35 C:28 13.49 -9.93 C:39 13.49 -11.41 C:38 18.56 -9.93 C:22 17.29 -9.21 O 17.59 -13.60 C:138 19.65 -12.45 C:170 19.04 -13.70 C:78 14.74 -9.21 C:50 18.56 -11.41 C:71 14.74 -12.15 C:81 17.29 -12.15 C:42 16.01 -9.93 C:57 16.01 -11.41 18 1 -2 20 2 -1 22 3 -2 4 15 2 19 5 -1 21 6 -1 7 16 2 17 8 -1 19 9 -2 10 11 1 10 17 1 11 19 1 12 13 1 12 18 1 13 21 1 14 16 1 14 20 1 15 16 1 15 18 1 17 21 1 18 20 1 19 22 1 20 22 1 21 22 1', 'C15H22O4', 266.182, 'C', 'jan08_1045_11', 4855, '', '', '1', 55, NULL, NULL),
(19364, 'Acetoxyreynosin', '', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:7]23[CH2:8][CH2:9][C@@:10]1([CH3:14])[C@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][CH2:3][C:4](=[CH2:15])[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C:11]3=[CH2:13]', '[H][C@@]23CC[C@@]1(C)[C@H](OC(C)=O)CCC(=C)[C@]1([H])[C@@]2([H])OC(=O)C3=C', '[H][C@@:49]23[CH2:21][CH2:35][C@@:42]1([CH3:12])[C@H:79](O[C:171]([CH3:21])=O)[CH2:28][CH2:33][C:142](=[CH2:111])[C@:53]1([H])[C@@:79]2([H])O[C:170](=O)[C:139]3=[CH2:117]', '24 26 H 19.15 -13.58 H 17.88 -12.26 H 16.60 -13.54 C:15 15.33 -14.65 C:13 21.62 -13.25 C:1002 14.12 -6.82 C:14 16.60 -9.56 O 12.91 -8.91 O 20.34 -16.08 C:3 14.08 -12.51 C:2 14.08 -11.03 C:8 19.15 -11.03 C:9 17.88 -10.31 O 15.33 -8.91 O 18.18 -14.70 C:1001 14.12 -8.22 C:4 15.33 -13.25 C:11 20.24 -13.54 C:12 19.63 -14.80 C:1 15.33 -10.31 C:7 19.15 -12.51 C:6 17.88 -13.25 C:5 16.60 -12.51 C:10 16.60 -11.03 21 1 -2 22 2 -1 23 3 -2 4 17 2 5 18 2 6 16 1 24 7 -1 8 16 2 9 19 2 10 11 1 10 17 1 11 20 1 12 13 1 12 21 1 13 24 1 14 16 1 20 14 -1 15 19 1 15 22 1 17 23 1 18 19 1 18 21 1 20 24 1 21 22 1 22 23 1 23 24 1', '24 26 H 19.15 -13.58 H 17.88 -12.26 H 16.60 -13.54 C 15.33 -14.65 C 21.62 -13.25 C 14.12 -6.82 C 16.60 -9.56 O 12.91 -8.91 O 20.34 -16.08 C 14.08 -12.51 C 14.08 -11.03 C 19.15 -11.03 C 17.88 -10.31 O 15.33 -8.91 O 18.18 -14.70 C 14.12 -8.22 C 15.33 -13.25 C 20.24 -13.54 C 19.63 -14.80 C 15.33 -10.31 C 19.15 -12.51 C 17.88 -13.25 C 16.60 -12.51 C 16.60 -11.03 21 1 -2 22 2 -1 23 3 -2 4 17 2 5 18 2 6 16 1 24 7 -1 8 16 2 9 19 2 10 11 1 10 17 1 11 20 1 12 13 1 12 21 1 13 24 1 14 16 1 20 14 -1 15 19 1 15 22 1 17 23 1 18 19 1 18 21 1 20 24 1 21 22 1 22 23 1 23 24 1', '24 26 H 19.15 -13.58 H 17.88 -12.26 H 16.60 -13.54 C:111 15.33 -14.65 C:117 21.62 -13.25 C:21 14.12 -6.82 C:12 16.60 -9.56 O 12.91 -8.91 O 20.34 -16.08 C:33 14.08 -12.51 C:28 14.08 -11.03 C:21 19.15 -11.03 C:35 17.88 -10.31 O 15.33 -8.91 O 18.18 -14.70 C:171 14.12 -8.22 C:142 15.33 -13.25 C:139 20.24 -13.54 C:170 19.63 -14.80 C:79 15.33 -10.31 C:49 19.15 -12.51 C:79 17.88 -13.25 C:53 16.60 -12.51 C:42 16.60 -11.03 21 1 -2 22 2 -1 23 3 -2 4 17 2 5 18 2 6 16 1 24 7 -1 8 16 2 9 19 2 10 11 1 10 17 1 11 20 1 12 13 1 12 21 1 13 24 1 14 16 1 20 14 -1 15 19 1 15 22 1 17 23 1 18 19 1 18 21 1 20 24 1 21 22 1 22 23 1 23 24 1', 'C17H22O4', 290.203, 'C', 'jan08_1045_13', 4855, '', '', '1', 55, NULL, NULL),
(19365, 'Acetoxysantamarin', '', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:7]23[CH2:8][CH2:9][C@@:10]1([CH3:14])[C@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][CH:3]=[C:4]([CH3:15])[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C:11]3=[CH2:13]', '[H][C@@]23CC[C@@]1(C)[C@H](OC(C)=O)CC=C(C)[C@]1([H])[C@@]2([H])OC(=O)C3=C', '[H][C@@:51]23[CH2:21][CH2:34][C@@:40]1([CH3:12])[C@H:77](O[C:171]([CH3:21])=O)[CH2:29][CH:121]=[C:133]([CH3:23])[C@:51]1([H])[C@@:81]2([H])O[C:171](=O)[C:139]3=[CH2:117]', '24 26 H 19.15 -13.58 H 17.88 -12.26 H 16.60 -13.54 C:13 21.62 -13.25 C:1002 14.12 -6.82 C:15 15.33 -14.65 C:14 16.60 -9.56 O 12.91 -8.91 O 20.34 -16.08 C:3 14.08 -12.51 C:2 14.08 -11.03 C:8 19.15 -11.03 C:9 17.88 -10.31 O 15.33 -8.91 O 18.18 -14.70 C:1001 14.12 -8.22 C:4 15.33 -13.25 C:11 20.24 -13.54 C:12 19.63 -14.80 C:1 15.33 -10.31 C:7 19.15 -12.51 C:6 17.88 -13.25 C:5 16.60 -12.51 C:10 16.60 -11.03 21 1 -2 22 2 -1 23 3 -2 4 18 2 5 16 1 6 17 1 24 7 -1 8 16 2 9 19 2 10 11 1 10 17 2 11 20 1 12 13 1 12 21 1 13 24 1 14 16 1 20 14 -1 15 19 1 15 22 1 17 23 1 18 19 1 18 21 1 20 24 1 21 22 1 22 23 1 23 24 1', '24 26 H 19.15 -13.58 H 17.88 -12.26 H 16.60 -13.54 C 21.62 -13.25 C 14.12 -6.82 C 15.33 -14.65 C 16.60 -9.56 O 12.91 -8.91 O 20.34 -16.08 C 14.08 -12.51 C 14.08 -11.03 C 19.15 -11.03 C 17.88 -10.31 O 15.33 -8.91 O 18.18 -14.70 C 14.12 -8.22 C 15.33 -13.25 C 20.24 -13.54 C 19.63 -14.80 C 15.33 -10.31 C 19.15 -12.51 C 17.88 -13.25 C 16.60 -12.51 C 16.60 -11.03 21 1 -2 22 2 -1 23 3 -2 4 18 2 5 16 1 6 17 1 24 7 -1 8 16 2 9 19 2 10 11 1 10 17 2 11 20 1 12 13 1 12 21 1 13 24 1 14 16 1 20 14 -1 15 19 1 15 22 1 17 23 1 18 19 1 18 21 1 20 24 1 21 22 1 22 23 1 23 24 1', '24 26 H 19.15 -13.58 H 17.88 -12.26 H 16.60 -13.54 C:117 21.62 -13.25 C:21 14.12 -6.82 C:23 15.33 -14.65 C:12 16.60 -9.56 O 12.91 -8.91 O 20.34 -16.08 C:121 14.08 -12.51 C:29 14.08 -11.03 C:21 19.15 -11.03 C:34 17.88 -10.31 O 15.33 -8.91 O 18.18 -14.70 C:171 14.12 -8.22 C:133 15.33 -13.25 C:139 20.24 -13.54 C:171 19.63 -14.80 C:77 15.33 -10.31 C:51 19.15 -12.51 C:81 17.88 -13.25 C:51 16.60 -12.51 C:40 16.60 -11.03 21 1 -2 22 2 -1 23 3 -2 4 18 2 5 16 1 6 17 1 24 7 -1 8 16 2 9 19 2 10 11 1 10 17 2 11 20 1 12 13 1 12 21 1 13 24 1 14 16 1 20 14 -1 15 19 1 15 22 1 17 23 1 18 19 1 18 21 1 20 24 1 21 22 1 22 23 1 23 24 1', 'C17H22O4', 290.203, 'C', 'jan08_1045_14', 4855, '', '', '1', 55, NULL, NULL),
(19366, 'Polydactin B', '', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@:5]12[C:4](=[CH2:15])[CH2:3][CH2:2][C@H:1](O)[C@:10]1([CH3:14])[CH2:9][CH2:8][C@@H:7]([CH:11]([CH3:13])[CH3:12])[C@@H:6]2O', '[H][C@]12C(=C)CC[C@H](O)[C@]1(C)CC[C@@H](C(C)C)[C@@H]2O', '[H][C@:56]12[C:146](=[CH2:108])[CH2:35][CH2:32][C@H:79](O)[C@:42]1([CH3:12])[CH2:36][CH2:18][C@@H:49]([CH:26]([CH3:21])[CH3:16])[C@@H:67]2O', '18 19 H 16.02 -13.16 C:15 14.76 -14.27 C:13 20.93 -12.16 C:12 19.71 -14.27 C:14 16.02 -9.29 O 14.78 -8.60 O 17.25 -14.27 C:3 13.53 -12.16 C:2 13.53 -10.73 C:8 18.48 -10.73 C:9 17.25 -10.01 C:4 14.78 -12.86 C:11 19.71 -12.86 C:1 14.78 -10.01 C:6 17.25 -12.86 C:7 18.48 -12.16 C:5 16.02 -12.16 C:10 16.02 -10.73 17 1 -2 2 12 2 3 13 1 4 13 1 18 5 -1 14 6 -2 15 7 -2 8 9 1 8 12 1 9 14 1 10 11 1 10 16 1 11 18 1 12 17 1 16 13 -1 14 18 1 15 16 1 15 17 1 17 18 1', '18 19 H 16.02 -13.16 C 14.76 -14.27 C 20.93 -12.16 C 19.71 -14.27 C 16.02 -9.29 O 14.78 -8.60 O 17.25 -14.27 C 13.53 -12.16 C 13.53 -10.73 C 18.48 -10.73 C 17.25 -10.01 C 14.78 -12.86 C 19.71 -12.86 C 14.78 -10.01 C 17.25 -12.86 C 18.48 -12.16 C 16.02 -12.16 C 16.02 -10.73 17 1 -2 2 12 2 3 13 1 4 13 1 18 5 -1 14 6 -2 15 7 -2 8 9 1 8 12 1 9 14 1 10 11 1 10 16 1 11 18 1 12 17 1 16 13 -1 14 18 1 15 16 1 15 17 1 17 18 1', '18 19 H 16.02 -13.16 C:108 14.76 -14.27 C:21 20.93 -12.16 C:16 19.71 -14.27 C:12 16.02 -9.29 O 14.78 -8.60 O 17.25 -14.27 C:35 13.53 -12.16 C:32 13.53 -10.73 C:18 18.48 -10.73 C:36 17.25 -10.01 C:146 14.78 -12.86 C:26 19.71 -12.86 C:79 14.78 -10.01 C:67 17.25 -12.86 C:49 18.48 -12.16 C:56 16.02 -12.16 C:42 16.02 -10.73 17 1 -2 2 12 2 3 13 1 4 13 1 18 5 -1 14 6 -2 15 7 -2 8 9 1 8 12 1 9 14 1 10 11 1 10 16 1 11 18 1 12 17 1 16 13 -1 14 18 1 15 16 1 15 17 1 17 18 1', 'C15H26O2', 238.167, 'C', 'jan08_277_2', 4856, '', '', '1', 55, NULL, NULL),
(19367, '', '3β-Hydroxy-11βH-eudesm-5-en-8β,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:8]23[CH2:9][C@@:10]1([CH3:14])[CH2:1][CH2:2][C@H:3](O)[C@H:4]([CH3:15])[C:5]1=[CH:6][C@:7]2([H])[C@@H:11]([CH3:13])[C:12](=O)O3', '[H][C@@]23C[C@@]1(C)CC[C@H](O)[C@H](C)C1=C[C@]2([H])[C@@H](C)C(=O)O3', '[H][C@@:76]23[CH2:42][C@@:32]1([CH3:29])[CH2:39][CH2:25][C@H:71](O)[C@H:45]([CH3:16])[C:147]1=[CH:122][C@:42]2([H])[C@@H:43]([CH3:16])[C:179](=O)O3', '20 22 H 18.55 -9.30 H 18.55 -12.79 C:15 14.76 -13.93 C:13 20.33 -13.54 C:14 16.00 -8.87 O 22.16 -11.05 O 12.31 -12.51 C:6 17.28 -12.51 C:2 13.51 -10.32 C:1 14.76 -9.60 C:9 17.28 -9.60 O 19.89 -9.91 C:12 20.73 -11.05 C:5 16.00 -11.78 C:4 14.76 -12.51 C:11 19.89 -12.19 C:3 13.51 -11.78 C:10 16.00 -10.32 C:8 18.55 -10.32 C:7 18.55 -11.78 19 1 -2 20 2 -2 15 3 -1 16 4 -2 18 5 -1 6 13 2 17 7 -1 8 14 2 8 20 1 9 10 1 9 17 1 10 18 1 11 18 1 11 19 1 12 13 1 12 19 1 13 16 1 14 15 1 14 18 1 15 17 1 16 20 1 19 20 1', '20 22 H 18.55 -9.30 H 18.55 -12.79 C 14.76 -13.93 C 20.33 -13.54 C 16.00 -8.87 O 22.16 -11.05 O 12.31 -12.51 C 17.28 -12.51 C 13.51 -10.32 C 14.76 -9.60 C 17.28 -9.60 O 19.89 -9.91 C 20.73 -11.05 C 16.00 -11.78 C 14.76 -12.51 C 19.89 -12.19 C 13.51 -11.78 C 16.00 -10.32 C 18.55 -10.32 C 18.55 -11.78 19 1 -2 20 2 -2 15 3 -1 16 4 -2 18 5 -1 6 13 2 17 7 -1 8 14 2 8 20 1 9 10 1 9 17 1 10 18 1 11 18 1 11 19 1 12 13 1 12 19 1 13 16 1 14 15 1 14 18 1 15 17 1 16 20 1 19 20 1', '20 22 H 18.55 -9.30 H 18.55 -12.79 C:16 14.76 -13.93 C:16 20.33 -13.54 C:29 16.00 -8.87 O 22.16 -11.05 O 12.31 -12.51 C:122 17.28 -12.51 C:25 13.51 -10.32 C:39 14.76 -9.60 C:42 17.28 -9.60 O 19.89 -9.91 C:179 20.73 -11.05 C:147 16.00 -11.78 C:45 14.76 -12.51 C:43 19.89 -12.19 C:71 13.51 -11.78 C:32 16.00 -10.32 C:76 18.55 -10.32 C:42 18.55 -11.78 19 1 -2 20 2 -2 15 3 -1 16 4 -2 18 5 -1 6 13 2 17 7 -1 8 14 2 8 20 1 9 10 1 9 17 1 10 18 1 11 18 1 11 19 1 12 13 1 12 19 1 13 16 1 14 15 1 14 18 1 15 17 1 16 20 1 19 20 1', 'C15H22O3', 250.175, 'D', 'jan08_933_2', 4857, '', '', '1', 55, NULL, NULL),
(19368, '', '3β,11α-Dihydroxy-eudesm-5-en-8β,12-lide', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:8]23[CH2:9][C@@:10]1([CH3:14])[CH2:1][CH2:2][C@H:3](O)[C@H:4]([CH3:15])[C:5]1=[CH:6][CH:7]2[C@@:11]([CH3:13])(O)[C:12](=O)O3', '[H][C@@]23C[C@@]1(C)CC[C@H](O)[C@H](C)C1=CC2[C@@](C)(O)C(=O)O3', '[H][C@@:76]23[CH2:42][C@@:32]1([CH3:29])[CH2:40][CH2:25][C@H:71](O)[C@H:45]([CH3:16])[C:149]1=[CH:118][CH:46]2[C@@:76]([CH3:20])(O)[C:177](=O)O3', '20 22 H 18.54 -9.36 C:15 14.80 -13.92 C:13 20.89 -13.13 C:14 16.02 -8.93 O 22.11 -11.08 O 12.38 -12.52 O 19.58 -13.56 C:6 17.29 -12.52 C:2 13.56 -10.36 C:1 14.80 -9.65 C:9 17.29 -9.65 O 19.87 -9.95 C:12 20.70 -11.08 C:5 16.02 -11.80 C:4 14.80 -12.52 C:3 13.56 -11.80 C:7 18.54 -11.80 C:11 19.87 -12.20 C:10 16.02 -10.36 C:8 18.54 -10.36 20 1 -2 15 2 -1 18 3 -1 19 4 -1 5 13 2 16 6 -1 18 7 -2 8 14 2 8 17 1 9 10 1 9 16 1 10 19 1 11 19 1 11 20 1 12 13 1 12 20 1 13 18 1 14 15 1 14 19 1 15 16 1 17 18 1 17 20 1', '20 22 H 18.54 -9.36 C 14.80 -13.92 C 20.89 -13.13 C 16.02 -8.93 O 22.11 -11.08 O 12.38 -12.52 O 19.58 -13.56 C 17.29 -12.52 C 13.56 -10.36 C 14.80 -9.65 C 17.29 -9.65 O 19.87 -9.95 C 20.70 -11.08 C 16.02 -11.80 C 14.80 -12.52 C 13.56 -11.80 C 18.54 -11.80 C 19.87 -12.20 C 16.02 -10.36 C 18.54 -10.36 20 1 -2 15 2 -1 18 3 -1 19 4 -1 5 13 2 16 6 -1 18 7 -2 8 14 2 8 17 1 9 10 1 9 16 1 10 19 1 11 19 1 11 20 1 12 13 1 12 20 1 13 18 1 14 15 1 14 19 1 15 16 1 17 18 1 17 20 1', '20 22 H 18.54 -9.36 C:16 14.80 -13.92 C:20 20.89 -13.13 C:29 16.02 -8.93 O 22.11 -11.08 O 12.38 -12.52 O 19.58 -13.56 C:118 17.29 -12.52 C:25 13.56 -10.36 C:40 14.80 -9.65 C:42 17.29 -9.65 O 19.87 -9.95 C:177 20.70 -11.08 C:149 16.02 -11.80 C:45 14.80 -12.52 C:71 13.56 -11.80 C:46 18.54 -11.80 C:76 19.87 -12.20 C:32 16.02 -10.36 C:76 18.54 -10.36 20 1 -2 15 2 -1 18 3 -1 19 4 -1 5 13 2 16 6 -1 18 7 -2 8 14 2 8 17 1 9 10 1 9 16 1 10 19 1 11 19 1 11 20 1 12 13 1 12 20 1 13 18 1 14 15 1 14 19 1 15 16 1 17 18 1 17 20 1', 'C15H22O4', 266.166, 'D', 'jan08_933_3', 4857, '', '', '1', 55, NULL, NULL),
(19369, '', '8β,9α-Dihydroxyeudesman-4(15),7(11)-dien-8α,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:5]23[CH2:6][C:7]1=[C:11]([CH3:13])[C:12](=O)O[C@@:8]1(O)[C@@H:9](O)[C@@:10]2([CH3:14])[CH2:1][CH2:2][CH2:3][C:4]3=[CH2:15]', '[H][C@@]23CC1=C(C)C(=O)O[C@@]1(O)[C@@H](O)[C@@]2(C)CCCC3=C', '[H][C@@:45]23[CH2:29][C:159]1=[C:124]([CH3:88])[C:174](=O)O[C@@:106]1(O)[C@@H:79](O)[C@@:42]2([CH3:16])[CH2:35][CH2:23][CH2:37][C:150]3=[CH2:107]', '20 22 H 15.44 -13.11 C:15 14.21 -14.23 C:13 19.74 -13.84 C:14 15.44 -9.23 O 21.54 -11.38 O 16.71 -8.58 O 17.96 -9.29 C:2 12.98 -10.66 C:3 12.98 -12.10 C:1 14.21 -9.95 C:6 16.71 -12.81 O 19.30 -10.25 C:4 14.21 -12.81 C:11 19.30 -12.50 C:12 20.12 -11.38 C:7 17.96 -12.10 C:9 16.71 -9.95 C:5 15.44 -12.10 C:10 15.44 -10.66 C:8 17.96 -10.66 18 1 -2 2 13 2 3 14 1 19 4 -1 5 15 2 17 6 -2 20 7 -1 8 9 1 8 10 1 9 13 1 10 19 1 11 16 1 11 18 1 12 15 1 12 20 1 13 18 1 14 15 1 14 16 2 16 20 1 17 19 1 17 20 1 18 19 1', '20 22 H 15.44 -13.11 C 14.21 -14.23 C 19.74 -13.84 C 15.44 -9.23 O 21.54 -11.38 O 16.71 -8.58 O 17.96 -9.29 C 12.98 -10.66 C 12.98 -12.10 C 14.21 -9.95 C 16.71 -12.81 O 19.30 -10.25 C 14.21 -12.81 C 19.30 -12.50 C 20.12 -11.38 C 17.96 -12.10 C 16.71 -9.95 C 15.44 -12.10 C 15.44 -10.66 C 17.96 -10.66 18 1 -2 2 13 2 3 14 1 19 4 -1 5 15 2 17 6 -2 20 7 -1 8 9 1 8 10 1 9 13 1 10 19 1 11 16 1 11 18 1 12 15 1 12 20 1 13 18 1 14 15 1 14 16 2 16 20 1 17 19 1 17 20 1 18 19 1', '20 22 H 15.44 -13.11 C:107 14.21 -14.23 C:8 19.74 -13.84 C:16 15.44 -9.23 O 21.54 -11.38 O 16.71 -8.58 O 17.96 -9.29 C:23 12.98 -10.66 C:37 12.98 -12.10 C:35 14.21 -9.95 C:29 16.71 -12.81 O 19.30 -10.25 C:150 14.21 -12.81 C:124 19.30 -12.50 C:174 20.12 -11.38 C:159 17.96 -12.10 C:79 16.71 -9.95 C:45 15.44 -12.10 C:42 15.44 -10.66 C:106 17.96 -10.66 18 1 -2 2 13 2 3 14 1 19 4 -1 5 15 2 17 6 -2 20 7 -1 8 9 1 8 10 1 9 13 1 10 19 1 11 16 1 11 18 1 12 15 1 12 20 1 13 18 1 14 15 1 14 16 2 16 20 1 17 19 1 17 20 1 18 19 1', 'C15H20O4', 264.166, 'A', 'jan09_541_1', 4858, '', '', '1', 55, NULL, NULL),
(19370, '', '8β,9α-Dihydroxylindan-4(5),7(11)-dien-8α,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Cycloeudesmanes', '[CH3:13][C:11]4=[C:7]3[CH2:6][C:5]2=[C:4]([CH3:15])[CH:3]1[CH2:2][CH:1]1[C@:10]2([CH3:14])[C@H:9](O)[C@:8]3(O)O[C:12]4=O', 'CC4=C3CC2=C(C)C1CC1[C@]2(C)[C@H](O)[C@]3(O)OC4=O', '[CH3:8][C:123]4=[C:157]3[CH2:24][C:130]2=[C:140]([CH3:14])[CH:28]1[CH2:15][CH:27]1[C@:52]2([CH3:22])[C@H:79](O)[C@:105]3(O)O[C:173]4=O', '19 22 C:13 19.63 -13.77 C:15 14.35 -14.14 C:14 15.52 -9.37 O 21.34 -11.42 O 16.73 -8.75 O 17.93 -9.43 C:6 16.73 -12.79 C:2 13.17 -10.74 O 19.21 -10.34 C:11 19.21 -12.49 C:12 19.99 -11.42 C:4 14.35 -12.79 C:7 17.93 -12.11 C:5 15.52 -12.11 C:3 13.17 -12.11 C:9 16.73 -10.06 C:1 14.35 -10.06 C:10 15.52 -10.74 C:8 17.93 -10.74 1 10 1 2 12 1 18 3 -1 4 11 2 16 5 -2 19 6 -1 7 13 1 7 14 1 8 15 1 8 17 1 9 11 1 9 19 1 10 11 1 10 13 2 12 14 2 12 15 1 13 19 1 14 18 1 15 17 1 16 18 1 16 19 1 17 18 1', '19 22 C 19.63 -13.77 C 14.35 -14.14 C 15.52 -9.37 O 21.34 -11.42 O 16.73 -8.75 O 17.93 -9.43 C 16.73 -12.79 C 13.17 -10.74 O 19.21 -10.34 C 19.21 -12.49 C 19.99 -11.42 C 14.35 -12.79 C 17.93 -12.11 C 15.52 -12.11 C 13.17 -12.11 C 16.73 -10.06 C 14.35 -10.06 C 15.52 -10.74 C 17.93 -10.74 1 10 1 2 12 1 18 3 -1 4 11 2 16 5 -2 19 6 -1 7 13 1 7 14 1 8 15 1 8 17 1 9 11 1 9 19 1 10 11 1 10 13 2 12 14 2 12 15 1 13 19 1 14 18 1 15 17 1 16 18 1 16 19 1 17 18 1', '19 22 C:8 19.63 -13.77 C:14 14.35 -14.14 C:22 15.52 -9.37 O 21.34 -11.42 O 16.73 -8.75 O 17.93 -9.43 C:24 16.73 -12.79 C:15 13.17 -10.74 O 19.21 -10.34 C:123 19.21 -12.49 C:173 19.99 -11.42 C:140 14.35 -12.79 C:157 17.93 -12.11 C:130 15.52 -12.11 C:28 13.17 -12.11 C:79 16.73 -10.06 C:27 14.35 -10.06 C:52 15.52 -10.74 C:105 17.93 -10.74 1 10 1 2 12 1 18 3 -1 4 11 2 16 5 -2 19 6 -1 7 13 1 7 14 1 8 15 1 8 17 1 9 11 1 9 19 1 10 11 1 10 13 2 12 14 2 12 15 1 13 19 1 14 18 1 15 17 1 16 18 1 16 19 1 17 18 1', 'C15H18O4', 262.158, 'C', 'jan09_541_2', 4858, '', '', '1', 55, NULL, NULL),
(19371, '', '11R,12-dihydroxy-6(7)-spirovetiven-8-one-9-O-β-D-glucopyranoside', 'Terpenoids', 'Sesquiterpenoids', 'Spirovetivanes', '[CH3:14][C:10]2=[CH:1][C:2](=O)[C@@H:3](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[C@@H:4]([CH3:15])[C@@:5]23[CH2:9][CH2:8][C@@H:7]([C:11]([CH3:12])(O)[CH2:13]O)[CH2:6]3', 'CC2=CC(=O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)[C@@]23CC[C@@H](C(C)(O)CO)C3', '[CH3:20][C:167]2=[CH:125][C:199](=O)[C@@H:81](O[C@@H:106]1O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:76]1O)[C@@H:46]([CH3:10])[C@@:53]23[CH2:36][CH2:28][C@@H:46]([C:73]([CH3:24])(O)[CH2:70]O)[CH2:37]3', '30 32 C:14 17.20 -6.51 C:15 19.60 -10.65 C:12 22.80 -7.10 O 14.79 -10.74 O 11.11 -12.82 O 21.74 -10.65 O 14.76 -16.32 O 12.33 -14.92 O 17.16 -14.95 O 23.38 -8.36 C:1 15.98 -8.62 C:106 12.33 -12.12 C:13 22.56 -9.53 C:8 19.88 -6.90 C:9 18.51 -7.18 C:6 19.65 -9.17 O 14.76 -12.12 O 17.20 -12.12 C:10 17.20 -7.89 C:2 15.98 -10.03 C:4 18.37 -9.99 C:103 14.76 -14.92 C:104 13.55 -14.22 C:102 15.98 -14.22 C:105 13.55 -12.82 C:7 20.59 -8.08 C:101 15.98 -12.82 C:3 17.20 -10.69 C:11 21.99 -8.22 C:5 18.37 -8.57 1 19 1 21 2 -2 3 29 1 4 20 2 5 12 1 6 13 1 22 7 -1 23 8 -2 24 9 -2 10 29 1 11 19 2 11 20 1 25 12 -1 13 29 1 14 15 1 14 26 1 30 15 -2 16 26 1 30 16 -1 17 25 1 17 27 1 27 18 -1 28 18 -2 19 30 1 20 28 1 21 28 1 21 30 1 22 23 1 22 24 1 23 25 1 24 27 1 26 29 -1', '30 32 C 17.20 -6.51 C 19.60 -10.65 C 22.80 -7.10 O 14.79 -10.74 O 11.11 -12.82 O 21.74 -10.65 O 14.76 -16.32 O 12.33 -14.92 O 17.16 -14.95 O 23.38 -8.36 C 15.98 -8.62 C 12.33 -12.12 C 22.56 -9.53 C 19.88 -6.90 C 18.51 -7.18 C 19.65 -9.17 O 14.76 -12.12 O 17.20 -12.12 C 17.20 -7.89 C 15.98 -10.03 C 18.37 -9.99 C 14.76 -14.92 C 13.55 -14.22 C 15.98 -14.22 C 13.55 -12.82 C 20.59 -8.08 C 15.98 -12.82 C 17.20 -10.69 C 21.99 -8.22 C 18.37 -8.57 1 19 1 21 2 -2 3 29 1 4 20 2 5 12 1 6 13 1 22 7 -1 23 8 -2 24 9 -2 10 29 1 11 19 2 11 20 1 25 12 -1 13 29 1 14 15 1 14 26 1 30 15 -2 16 26 1 30 16 -1 17 25 1 17 27 1 27 18 -1 28 18 -2 19 30 1 20 28 1 21 28 1 21 30 1 22 23 1 22 24 1 23 25 1 24 27 1 26 29 -1', '30 32 C:20 17.20 -6.51 C:10 19.60 -10.65 C:24 22.80 -7.10 O 14.79 -10.74 O 11.11 -12.82 O 21.74 -10.65 O 14.76 -16.32 O 12.33 -14.92 O 17.16 -14.95 O 23.38 -8.36 C:125 15.98 -8.62 C:63 12.33 -12.12 C:70 22.56 -9.53 C:28 19.88 -6.90 C:36 18.51 -7.18 C:37 19.65 -9.17 O 14.76 -12.12 O 17.20 -12.12 C:167 17.20 -7.89 C:199 15.98 -10.03 C:46 18.37 -9.99 C:79 14.76 -14.92 C:72 13.55 -14.22 C:76 15.98 -14.22 C:79 13.55 -12.82 C:46 20.59 -8.08 C:106 15.98 -12.82 C:81 17.20 -10.69 C:73 21.99 -8.22 C:53 18.37 -8.57 1 19 1 21 2 -2 3 29 1 4 20 2 5 12 1 6 13 1 22 7 -1 23 8 -2 24 9 -2 10 29 1 11 19 2 11 20 1 25 12 -1 13 29 1 14 15 1 14 26 1 30 15 -2 16 26 1 30 16 -1 17 25 1 17 27 1 27 18 -1 28 18 -2 19 30 1 20 28 1 21 28 1 21 30 1 22 23 1 22 24 1 23 25 1 24 27 1 26 29 -1', 'C21H34O9', 430.219, 'P', 'jan09_675_1', 4859, '', '', '1', 55, NULL, NULL),
(19372, '', 'M1-13-O-β-D -glucopyranoside', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[CH2:12]=[C:11]([CH2:13]O[C@H:101]1O[C@@H:105]([CH2:106]O)[C@H:104](O)[C@@H:103](O)[C@@H:102]1O)[C@@H:7]2[CH2:8][CH2:9][C:10]3=[C:5]([CH2:6]2)[C@H:4]([CH3:14])[C@@H:3](O)[C@H:2](O)[CH2:1]3', 'C=C(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]2CCC3=C(C2)[C@H](C)[C@@H](O)[C@H](O)C3', '[CH2:111]=[C:149]([CH2:71]O[C@H:104]1O[C@@H:79]([CH2:63]O)[C@H:72](O)[C@@H:79](O)[C@@H:75]1O)[C@@H:36]2[CH2:27][CH2:30][C:125]3=[C:130]([CH2:32]2)[C@H:43]([CH3:17])[C@@H:79](O)[C@H:72](O)[CH2:40]3', '28 30 C:12 17.25 -14.20 C:14 12.39 -14.20 O 24.54 -14.20 O 9.99 -10.02 O 9.99 -12.79 O 24.54 -9.99 O 22.09 -8.61 O 19.66 -9.99 C:106 24.54 -12.79 C:9 14.81 -9.99 C:8 16.04 -10.70 C:13 18.46 -12.10 C:1 12.39 -9.99 C:6 14.81 -12.79 O 19.66 -12.79 O 22.09 -12.79 C:11 17.25 -12.79 C:10 13.59 -10.70 C:5 13.59 -12.10 C:2 11.17 -10.70 C:7 16.04 -12.10 C:4 12.39 -12.79 C:105 23.31 -12.10 C:3 11.17 -12.10 C:104 23.31 -10.70 C:103 22.09 -10.02 C:102 20.88 -10.70 C:101 20.88 -12.10 1 17 2 22 2 -2 3 9 1 20 4 -2 24 5 -1 25 6 -1 26 7 -2 27 8 -1 23 9 -2 10 11 1 10 18 1 11 21 1 12 15 1 12 17 1 13 18 1 13 20 1 14 19 1 14 21 1 28 15 -2 16 23 1 16 28 1 21 17 -1 18 19 2 19 22 1 20 24 1 22 24 1 23 25 1 25 26 1 26 27 1 27 28 1', '28 30 C 17.25 -14.20 C 12.39 -14.20 O 24.54 -14.20 O 9.99 -10.02 O 9.99 -12.79 O 24.54 -9.99 O 22.09 -8.61 O 19.66 -9.99 C 24.54 -12.79 C 14.81 -9.99 C 16.04 -10.70 C 18.46 -12.10 C 12.39 -9.99 C 14.81 -12.79 O 19.66 -12.79 O 22.09 -12.79 C 17.25 -12.79 C 13.59 -10.70 C 13.59 -12.10 C 11.17 -10.70 C 16.04 -12.10 C 12.39 -12.79 C 23.31 -12.10 C 11.17 -12.10 C 23.31 -10.70 C 22.09 -10.02 C 20.88 -10.70 C 20.88 -12.10 1 17 2 22 2 -2 3 9 1 20 4 -2 24 5 -1 25 6 -1 26 7 -2 27 8 -1 23 9 -2 10 11 1 10 18 1 11 21 1 12 15 1 12 17 1 13 18 1 13 20 1 14 19 1 14 21 1 28 15 -2 16 23 1 16 28 1 21 17 -1 18 19 2 19 22 1 20 24 1 22 24 1 23 25 1 25 26 1 26 27 1 27 28 1', '28 30 C:111 17.25 -14.20 C:17 12.39 -14.20 O 24.54 -14.20 O 9.99 -10.02 O 9.99 -12.79 O 24.54 -9.99 O 22.09 -8.61 O 19.66 -9.99 C:63 24.54 -12.79 C:30 14.81 -9.99 C:27 16.04 -10.70 C:71 18.46 -12.10 C:40 12.39 -9.99 C:32 14.81 -12.79 O 19.66 -12.79 O 22.09 -12.79 C:149 17.25 -12.79 C:125 13.59 -10.70 C:130 13.59 -12.10 C:72 11.17 -10.70 C:36 16.04 -12.10 C:43 12.39 -12.79 C:79 23.31 -12.10 C:79 11.17 -12.10 C:72 23.31 -10.70 C:79 22.09 -10.02 C:75 20.88 -10.70 C:104 20.88 -12.10 1 17 2 22 2 -2 3 9 1 20 4 -2 24 5 -1 25 6 -1 26 7 -2 27 8 -1 23 9 -2 10 11 1 10 18 1 11 21 1 12 15 1 12 17 1 13 18 1 13 20 1 14 19 1 14 21 1 28 15 -2 16 23 1 16 28 1 21 17 -1 18 19 2 19 22 1 20 24 1 22 24 1 23 25 1 25 26 1 26 27 1 27 28 1', 'C20H32O8', 400.209, 'P', 'jan09_675_2', 4859, '', '', '1', 55, NULL, NULL),
(19373, 'Crossostephino', '', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[CH2:15]=[C:4]1[CH2:3][CH2:2][C@@H:1](O)[C@:10]2([CH3:14])[CH2:9][CH2:8][C@@H:7]([C:11](=[CH2:13])[C:12](=O)O[CH3:12001])[C@H:6](O)[C@@:5]12O', 'C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(=C)C(=O)OC)[C@H](O)[C@@]12O', '[CH2:110]=[C:147]1[CH2:30][CH2:31][C@@H:73](O)[C@:43]2([CH3:13])[CH2:29][CH2:26][C@@H:43]([C:143](=[CH2:126])[C:169](=O)O[CH3:52])[C@H:71](O)[C@@:78]12O', '21 22 C:15 13.61 -14.24 C:13 18.49 -14.16 C:12001 22.11 -12.16 C:14 14.83 -9.33 O 19.69 -10.75 O 13.64 -8.65 O 16.03 -14.24 O 14.83 -13.54 C:3 12.37 -12.16 C:2 12.37 -10.75 C:8 17.27 -10.75 C:9 16.03 -10.04 O 20.91 -12.87 C:4 13.61 -12.87 C:11 18.49 -12.87 C:12 19.69 -12.16 C:1 13.61 -10.04 C:6 16.03 -12.87 C:7 17.27 -12.16 C:10 14.83 -10.75 C:5 14.83 -12.16 1 14 2 2 15 2 3 13 1 20 4 -1 5 16 2 17 6 -1 18 7 -2 21 8 -2 9 10 1 9 14 1 10 17 1 11 12 1 11 19 1 12 20 1 13 16 1 14 21 1 15 16 1 19 15 -1 17 20 1 18 19 1 18 21 1 20 21 1', '21 22 C 13.61 -14.24 C 18.49 -14.16 C 22.11 -12.16 C 14.83 -9.33 O 19.69 -10.75 O 13.64 -8.65 O 16.03 -14.24 O 14.83 -13.54 C 12.37 -12.16 C 12.37 -10.75 C 17.27 -10.75 C 16.03 -10.04 O 20.91 -12.87 C 13.61 -12.87 C 18.49 -12.87 C 19.69 -12.16 C 13.61 -10.04 C 16.03 -12.87 C 17.27 -12.16 C 14.83 -10.75 C 14.83 -12.16 1 14 2 2 15 2 3 13 1 20 4 -1 5 16 2 17 6 -1 18 7 -2 21 8 -2 9 10 1 9 14 1 10 17 1 11 12 1 11 19 1 12 20 1 13 16 1 14 21 1 15 16 1 19 15 -1 17 20 1 18 19 1 18 21 1 20 21 1', '21 22 C:110 13.61 -14.24 C:126 18.49 -14.16 C:52 22.11 -12.16 C:13 14.83 -9.33 O 19.69 -10.75 O 13.64 -8.65 O 16.03 -14.24 O 14.83 -13.54 C:30 12.37 -12.16 C:31 12.37 -10.75 C:26 17.27 -10.75 C:29 16.03 -10.04 O 20.91 -12.87 C:147 13.61 -12.87 C:143 18.49 -12.87 C:169 19.69 -12.16 C:73 13.61 -10.04 C:71 16.03 -12.87 C:43 17.27 -12.16 C:43 14.83 -10.75 C:78 14.83 -12.16 1 14 2 2 15 2 3 13 1 20 4 -1 5 16 2 17 6 -1 18 7 -2 21 8 -2 9 10 1 9 14 1 10 17 1 11 12 1 11 19 1 12 20 1 13 16 1 14 21 1 15 16 1 19 15 -1 17 20 1 18 19 1 18 21 1 20 21 1', 'C16H24O5', 296.168, 'C', 'jan09_85_1', 4860, '', '', '1', 55, NULL, NULL),
(19374, 'Biscopoletin', '', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:6001]O[c:6]4[cH:5][c:10]3[cH:4][c:3]([c:103]2[cH:104][c:110]1[cH:105][c:106](O[CH3:106001])[c:107](O)[cH:108][c:109]1o[c:102]2=O)[c:2](=O)o[c:9]3[cH:8][c:7]4O', 'COc4cc3cc(c2cc1cc(OC)c(O)cc1oc2=O)c(=O)oc3cc4O', '[CH3:56]O[c:146]4[cH:110][c:111]3[cH:143][c:117]([c:117]2[cH:143][c:111]1[cH:110][c:146](O[CH3:56])[c:152](O)[cH:103][c:149]1o[c:160]2=O)[c:160](=O)o[c:149]3[cH:103][c:152]4O', '28 31 C:6001 10.57 -8.91 C:106001 20.27 -15.96 O 19.08 -6.84 O 20.27 -7.54 O 11.78 -6.84 O 23.90 -13.86 C:5 14.23 -9.62 C:105 20.27 -13.16 C:8 14.23 -6.84 C:108 22.69 -11.74 C:4 16.66 -9.62 C:104 19.08 -11.04 O 11.78 -9.62 O 21.48 -15.26 O 16.66 -6.84 O 21.48 -9.62 C:7 13.00 -7.54 C:107 22.69 -13.16 C:6 13.00 -8.91 C:106 21.48 -13.86 C:3 17.87 -8.91 C:103 19.08 -9.62 C:2 17.87 -7.54 C:102 20.27 -8.91 C:10 15.45 -8.91 C:110 20.27 -11.74 C:9 15.45 -7.54 C:109 21.48 -11.04 1 13 1 2 14 1 3 23 2 4 24 2 5 17 1 6 18 1 7 19 2 7 25 1 8 20 2 8 26 1 9 17 2 9 27 1 10 18 2 10 28 1 11 21 2 11 25 1 12 22 2 12 26 1 13 19 1 14 20 1 15 23 1 15 27 1 16 24 1 16 28 1 17 19 1 18 20 1 21 22 1 21 23 1 22 24 1 25 27 2 26 28 2', '28 31 C 10.57 -8.91 C 20.27 -15.96 O 19.08 -6.84 O 20.27 -7.54 O 11.78 -6.84 O 23.90 -13.86 C 14.23 -9.62 C 20.27 -13.16 C 14.23 -6.84 C 22.69 -11.74 C 16.66 -9.62 C 19.08 -11.04 O 11.78 -9.62 O 21.48 -15.26 O 16.66 -6.84 O 21.48 -9.62 C 13.00 -7.54 C 22.69 -13.16 C 13.00 -8.91 C 21.48 -13.86 C 17.87 -8.91 C 19.08 -9.62 C 17.87 -7.54 C 20.27 -8.91 C 15.45 -8.91 C 20.27 -11.74 C 15.45 -7.54 C 21.48 -11.04 1 13 1 2 14 1 3 23 2 4 24 2 5 17 1 6 18 1 7 19 2 7 25 1 8 20 2 8 26 1 9 17 2 9 27 1 10 18 2 10 28 1 11 21 2 11 25 1 12 22 2 12 26 1 13 19 1 14 20 1 15 23 1 15 27 1 16 24 1 16 28 1 17 19 1 18 20 1 21 22 1 21 23 1 22 24 1 25 27 2 26 28 2', '28 31 C:56 10.57 -8.91 C:56 20.27 -15.96 O 19.08 -6.84 O 20.27 -7.54 O 11.78 -6.84 O 23.90 -13.86 C:110 14.23 -9.62 C:110 20.27 -13.16 C:103 14.23 -6.84 C:103 22.69 -11.74 C:143 16.66 -9.62 C:143 19.08 -11.04 O 11.78 -9.62 O 21.48 -15.26 O 16.66 -6.84 O 21.48 -9.62 C:152 13.00 -7.54 C:152 22.69 -13.16 C:146 13.00 -8.91 C:146 21.48 -13.86 C:117 17.87 -8.91 C:117 19.08 -9.62 C:160 17.87 -7.54 C:160 20.27 -8.91 C:111 15.45 -8.91 C:111 20.27 -11.74 C:149 15.45 -7.54 C:149 21.48 -11.04 1 13 1 2 14 1 3 23 2 4 24 2 5 17 1 6 18 1 7 19 2 7 25 1 8 20 2 8 26 1 9 17 2 9 27 1 10 18 2 10 28 1 11 21 2 11 25 1 12 22 2 12 26 1 13 19 1 14 20 1 15 23 1 15 27 1 16 24 1 16 28 1 17 19 1 18 20 1 21 22 1 21 23 1 22 24 1 25 27 2 26 28 2', 'C20H14O8', 382.209, 'D', 'jan09_85_2', 4860, '', '', '1', 55, NULL, NULL),
(19375, 'Tanacetin', '', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:7]23[CH2:8][CH2:9][C@@:10]1([CH3:14])[C@H:1](O)[CH2:2][CH2:3][C:4](=[CH2:15])[C@:5]1(O)[C@@:6]2([H])O[C:12](=O)[C:11]3=[CH2:13]', '[H][C@@]23CC[C@@]1(C)[C@H](O)CCC(=C)[C@]1(O)[C@@]2([H])OC(=O)C3=C', '[H][C@@:43]23[CH2:21][CH2:30][C@@:45]1([CH3:13])[C@H:72](O)[CH2:30][CH2:30][C:145](=[CH2:113])[C@:77]1(O)[C@@:82]2([H])O[C:171](=O)[C:140]3=[CH2:117]', '21 23 H 18.52 -12.50 H 17.29 -11.19 C:15 14.77 -13.60 C:13 20.99 -12.16 C:14 16.03 -8.52 O 19.70 -14.96 O 14.77 -7.88 O 16.03 -12.82 C:3 13.54 -11.43 C:2 13.54 -9.98 C:8 18.52 -9.98 C:9 17.29 -9.27 O 17.58 -13.60 C:4 14.77 -12.16 C:11 19.60 -12.46 C:12 19.00 -13.70 C:1 14.77 -9.27 C:7 18.52 -11.43 C:6 17.29 -12.16 C:10 16.03 -9.98 C:5 16.03 -11.43 18 1 -2 19 2 -1 3 14 2 4 15 2 20 5 -1 6 16 2 17 7 -1 21 8 -2 9 10 1 9 14 1 10 17 1 11 12 1 11 18 1 12 20 1 13 16 1 13 19 1 14 21 1 15 16 1 15 18 1 17 20 1 18 19 1 19 21 1 20 21 1', '21 23 H 18.52 -12.50 H 17.29 -11.19 C 14.77 -13.60 C 20.99 -12.16 C 16.03 -8.52 O 19.70 -14.96 O 14.77 -7.88 O 16.03 -12.82 C 13.54 -11.43 C 13.54 -9.98 C 18.52 -9.98 C 17.29 -9.27 O 17.58 -13.60 C 14.77 -12.16 C 19.60 -12.46 C 19.00 -13.70 C 14.77 -9.27 C 18.52 -11.43 C 17.29 -12.16 C 16.03 -9.98 C 16.03 -11.43 18 1 -2 19 2 -1 3 14 2 4 15 2 20 5 -1 6 16 2 17 7 -1 21 8 -2 9 10 1 9 14 1 10 17 1 11 12 1 11 18 1 12 20 1 13 16 1 13 19 1 14 21 1 15 16 1 15 18 1 17 20 1 18 19 1 19 21 1 20 21 1', '21 23 H 18.52 -12.50 H 17.29 -11.19 C:113 14.77 -13.60 C:117 20.99 -12.16 C:13 16.03 -8.52 O 19.70 -14.96 O 14.77 -7.88 O 16.03 -12.82 C:30 13.54 -11.43 C:30 13.54 -9.98 C:21 18.52 -9.98 C:30 17.29 -9.27 O 17.58 -13.60 C:145 14.77 -12.16 C:140 19.60 -12.46 C:171 19.00 -13.70 C:72 14.77 -9.27 C:43 18.52 -11.43 C:82 17.29 -12.16 C:45 16.03 -9.98 C:77 16.03 -11.43 18 1 -2 19 2 -1 3 14 2 4 15 2 20 5 -1 6 16 2 17 7 -1 21 8 -2 9 10 1 9 14 1 10 17 1 11 12 1 11 18 1 12 20 1 13 16 1 13 19 1 14 21 1 15 16 1 15 18 1 17 20 1 18 19 1 19 21 1 20 21 1', 'C15H20O4', 264.174, 'C', 'jan09_85_5', 4860, '', '', '1', 55, NULL, NULL),
(19376, '', '(4R*,5S*,6Z,10R*)-8-Oxo-eudesm-6-en-5α,11-diol', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[CH3:15][C@@H:4]1[CH2:3][CH2:2][CH2:1][C@:10]2([CH3:14])[CH2:9][C:8](=O)[C:7]([C:11]([CH3:13])([CH3:12])O)=[CH:6][C@@:5]12O', 'C[C@@H]1CCC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@@]12O', '[CH3:15][C@@H:33]1[CH2:30][CH2:20][CH2:33][C@:41]2([CH3:22])[CH2:50][C:203](=O)[C:144]([C:72]([CH3:29])([CH3:29])O)=[CH:142][C@@:73]12O', '18 19 C:15 14.83 -13.90 C:13 20.87 -11.80 C:12 19.68 -13.90 C:14 16.04 -8.98 O 19.68 -9.71 O 20.87 -13.18 O 16.04 -13.18 C:6 17.26 -12.50 C:2 13.61 -10.39 C:3 13.61 -11.80 C:1 14.83 -9.68 C:9 17.26 -9.68 C:8 18.48 -10.39 C:7 18.48 -11.80 C:4 14.83 -12.50 C:11 19.68 -12.50 C:10 16.04 -10.39 C:5 16.04 -11.80 15 1 -2 2 16 1 3 16 1 17 4 -1 5 13 2 6 16 1 18 7 -2 8 14 2 8 18 1 9 10 1 9 11 1 10 15 1 11 17 1 12 13 1 12 17 1 13 14 1 14 16 1 15 18 1 17 18 1', '18 19 C 14.83 -13.90 C 20.87 -11.80 C 19.68 -13.90 C 16.04 -8.98 O 19.68 -9.71 O 20.87 -13.18 O 16.04 -13.18 C 17.26 -12.50 C 13.61 -10.39 C 13.61 -11.80 C 14.83 -9.68 C 17.26 -9.68 C 18.48 -10.39 C 18.48 -11.80 C 14.83 -12.50 C 19.68 -12.50 C 16.04 -10.39 C 16.04 -11.80 15 1 -2 2 16 1 3 16 1 17 4 -1 5 13 2 6 16 1 18 7 -2 8 14 2 8 18 1 9 10 1 9 11 1 10 15 1 11 17 1 12 13 1 12 17 1 13 14 1 14 16 1 15 18 1 17 18 1', '18 19 C:15 14.83 -13.90 C:29 20.87 -11.80 C:29 19.68 -13.90 C:22 16.04 -8.98 O 19.68 -9.71 O 20.87 -13.18 O 16.04 -13.18 C:142 17.26 -12.50 C:20 13.61 -10.39 C:30 13.61 -11.80 C:33 14.83 -9.68 C:50 17.26 -9.68 C:203 18.48 -10.39 C:144 18.48 -11.80 C:33 14.83 -12.50 C:72 19.68 -12.50 C:41 16.04 -10.39 C:73 16.04 -11.80 15 1 -2 2 16 1 3 16 1 17 4 -1 5 13 2 6 16 1 18 7 -2 8 14 2 8 18 1 9 10 1 9 11 1 10 15 1 11 17 1 12 13 1 12 17 1 13 14 1 14 16 1 15 18 1 17 18 1', 'C15H24O3', 252.159, 'C', 'jan09_967_1', 4861, '', '', '1', 55, NULL, NULL),
(19377, '', '(6E,10R)-4,5-Dioxo-11-methoxy-eudesm-6-ene', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[CH3:11001]O[C:11]([CH3:12])([CH3:13])[C:7]1=[CH:6][C:5](=O)[C@:10]([CH3:14])([CH2:1][CH2:2][CH2:3][C:4]([CH3:15])=O)[CH2:9][CH2:8]1', 'COC(C)(C)C1=CC(=O)[C@](C)(CCCC(C)=O)CC1', '[CH3:51]O[C:74]([CH3:26])([CH3:26])[C:169]1=[CH:124][C:208](=O)[C@:44]([CH3:23])([CH2:37][CH2:19][CH2:45][C:216]([CH3:31])=O)[CH2:34][CH2:26]1', '19 19 C:11001 22.12 -14.21 C:15 12.41 -11.42 C:12 20.89 -13.52 C:13 22.12 -11.42 C:14 17.25 -8.62 O 13.59 -13.52 O 16.04 -12.12 C:6 18.45 -12.12 C:2 14.83 -10.02 C:3 14.83 -11.42 C:8 19.66 -10.02 C:1 16.04 -9.32 C:9 18.45 -9.32 O 22.12 -12.81 C:4 13.59 -12.12 C:5 17.25 -11.42 C:7 19.66 -11.42 C:11 20.89 -12.12 C:10 17.25 -10.02 1 14 1 2 15 1 3 18 1 4 18 1 19 5 -1 6 15 2 7 16 2 8 16 1 8 17 2 9 10 1 9 12 1 10 15 1 11 13 1 11 17 1 19 12 -2 13 19 1 14 18 1 16 19 1 17 18 1', '19 19 C 22.12 -14.21 C 12.41 -11.42 C 20.89 -13.52 C 22.12 -11.42 C 17.25 -8.62 O 13.59 -13.52 O 16.04 -12.12 C 18.45 -12.12 C 14.83 -10.02 C 14.83 -11.42 C 19.66 -10.02 C 16.04 -9.32 C 18.45 -9.32 O 22.12 -12.81 C 13.59 -12.12 C 17.25 -11.42 C 19.66 -11.42 C 20.89 -12.12 C 17.25 -10.02 1 14 1 2 15 1 3 18 1 4 18 1 19 5 -1 6 15 2 7 16 2 8 16 1 8 17 2 9 10 1 9 12 1 10 15 1 11 13 1 11 17 1 19 12 -2 13 19 1 14 18 1 16 19 1 17 18 1', '19 19 C:51 22.12 -14.21 C:31 12.41 -11.42 C:26 20.89 -13.52 C:26 22.12 -11.42 C:23 17.25 -8.62 O 13.59 -13.52 O 16.04 -12.12 C:124 18.45 -12.12 C:19 14.83 -10.02 C:45 14.83 -11.42 C:26 19.66 -10.02 C:37 16.04 -9.32 C:34 18.45 -9.32 O 22.12 -12.81 C:216 13.59 -12.12 C:208 17.25 -11.42 C:169 19.66 -11.42 C:74 20.89 -12.12 C:44 17.25 -10.02 1 14 1 2 15 1 3 18 1 4 18 1 19 5 -1 6 15 2 7 16 2 8 16 1 8 17 2 9 10 1 9 12 1 10 15 1 11 13 1 11 17 1 19 12 -2 13 19 1 14 18 1 16 19 1 17 18 1', 'C16H26O3', 266.169, 'C', 'jan09_967_2', 4861, '', '', '1', 55, NULL, NULL),
(19378, '', '(4S*,5E,10R*)-7-Oxo-tri-nor-eudesm-5-en-4β-ol', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[CH3:12][C@:4]1(O)[CH2:3][CH2:2][CH2:1][C@:10]2([CH3:11])[CH2:9][CH2:8][C:7](=O)[CH:6]=[C:5]12', 'C[C@]1(O)CCC[C@]2(C)CCC(=O)C=C12', '[CH3:29][C@:72]1(O)[CH2:40][CH2:17][CH2:41][C@:36]2([CH3:25])[CH2:40][CH2:34][C:201](=O)[CH:123]=[C:170]12', '14 15 C:12 16.16 -13.78 C:11 16.67 -9.07 O 20.29 -12.58 O 14.78 -13.78 C:6 17.88 -12.58 C:2 14.24 -10.48 C:8 19.09 -10.48 C:3 14.24 -11.88 C:1 15.46 -9.77 C:9 17.88 -9.77 C:7 19.09 -11.88 C:5 16.67 -11.88 C:4 15.46 -12.58 C:10 16.67 -10.48 13 1 -2 14 2 -1 3 11 2 13 4 -1 5 11 1 5 12 2 6 8 1 6 9 1 7 10 1 7 11 1 8 13 1 9 14 1 10 14 1 12 13 1 12 14 1', '14 15 C 16.16 -13.78 C 16.67 -9.07 O 20.29 -12.58 O 14.78 -13.78 C 17.88 -12.58 C 14.24 -10.48 C 19.09 -10.48 C 14.24 -11.88 C 15.46 -9.77 C 17.88 -9.77 C 19.09 -11.88 C 16.67 -11.88 C 15.46 -12.58 C 16.67 -10.48 13 1 -2 14 2 -1 3 11 2 13 4 -1 5 11 1 5 12 2 6 8 1 6 9 1 7 10 1 7 11 1 8 13 1 9 14 1 10 14 1 12 13 1 12 14 1', '14 15 C:29 16.16 -13.78 C:25 16.67 -9.07 O 20.29 -12.58 O 14.78 -13.78 C:123 17.88 -12.58 C:17 14.24 -10.48 C:34 19.09 -10.48 C:40 14.24 -11.88 C:41 15.46 -9.77 C:40 17.88 -9.77 C:201 19.09 -11.88 C:170 16.67 -11.88 C:72 15.46 -12.58 C:36 16.67 -10.48 13 1 -2 14 2 -1 3 11 2 13 4 -1 5 11 1 5 12 2 6 8 1 6 9 1 7 10 1 7 11 1 8 13 1 9 14 1 10 14 1 12 13 1 12 14 1', 'C12H18O2', 194.127, 'C', 'jan09_967_3', 4861, '', '', '1', 55, NULL, NULL),
(19379, '', '1β,2β,6α-triacetoxy-8β,12-di-(α-methyl)butanoyl-9α-benzoyloxy-4α-hydroxy-β-dihydroagarofuran.', 'Terpenoids', 'Sesquiterpenoids', 'Agarofurans', '[H][C@:7]34[C@@H:8](O[C:8001](=O)[CH:8002]([CH3:8005])[CH2:8003][CH3:8004])[C@H:9](O[C:9001](=O)[c:9002]1[cH:9007][cH:9006][cH:9005][cH:9004][cH:9003]1)[C@:10]2([CH2:14]O[C:14001](=O)[CH:14002]([CH3:14005])[CH2:14003][CH3:14004])[C@@H:1](O[C:1001]([CH3:1002])=O)[C@@H:2](O[C:2001]([CH3:2002])=O)[CH2:3][C@:4]([CH3:15])(O)[C@@:5]2(O[C@:11]3([CH3:12])[CH3:13])[C@@H:6]4O[C:6001]([CH3:6002])=O', '[H][C@]34[C@@H](OC(=O)C(C)CC)[C@H](OC(=O)c1ccccc1)[C@]2(COC(=O)C(C)CC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@](C)(O)[C@@]2(O[C@]3(C)C)[C@@H]4OC(C)=O', '[H][C@:53]34[C@@H:76](O[C:177](=O)[CH:41]([CH3:17])[CH2:27][CH3:12])[C@H:72](O[C:165](=O)[c:129]1[cH:130][cH:129][cH:134][cH:129][cH:130]1)[C@:54]2([CH2:66]O[C:175](=O)[CH:41]([CH3:16])[CH2:27][CH3:12])[C@@H:71](O[C:170]([CH3:22])=O)[C@@H:68](O[C:170]([CH3:21])=O)[CH2:42][C@:70]([CH3:25])(O)[C@@:92]2(O[C@:84]3([CH3:26])[CH3:30])[C@@H:76]4O[C:169]([CH3:21])=O', '53 56 H 19.05 -14.49 C:14004 13.59 -4.86 C:8004 24.47 -11.76 C:2002 10.04 -11.61 C:1002 12.46 -10.39 C:6002 18.42 -17.98 C:14005 13.59 -7.65 C:8005 22.05 -10.35 C:12 19.43 -15.53 C:13 18.51 -16.54 C:15 15.57 -15.69 O 11.19 -13.77 O 13.66 -8.24 O 16.02 -17.98 O 19.64 -10.35 O 16.87 -6.90 O 20.85 -13.86 O 14.17 -15.71 C:9005 18.42 -5.46 C:9006 19.64 -6.15 C:9004 17.21 -6.15 C:9007 19.64 -7.54 C:9003 17.21 -7.54 C:14003 14.81 -5.56 C:8003 23.26 -12.44 C:14 16.02 -10.82 C:3 13.66 -13.82 O 16.02 -9.45 O 12.46 -11.73 O 14.85 -10.35 O 17.21 -15.98 O 17.21 -10.35 O 19.64 -11.76 O 16.21 -15.26 C:2001 11.21 -12.37 C:1001 13.66 -9.66 C:6001 17.21 -17.33 C:9001 18.42 -9.66 C:14001 16.02 -7.65 C:8001 20.85 -12.47 C:9002 18.42 -8.24 C:14002 14.81 -6.94 C:8002 22.05 -11.76 C:2 13.66 -12.44 C:1 14.85 -11.76 C:8 18.42 -12.44 C:9 17.21 -11.76 C:6 17.21 -14.49 C:11 18.11 -15.26 C:4 14.85 -14.49 C:7 18.42 -13.82 C:10 16.02 -12.44 C:5 16.02 -13.82 51 1 -2 2 24 1 3 25 1 4 35 1 5 36 1 6 37 1 7 42 1 8 43 1 49 9 -2 49 10 -1 50 11 -2 12 35 2 13 36 2 14 37 2 15 38 2 16 39 2 17 40 2 50 18 -1 19 20 2 19 21 1 20 22 1 21 23 2 22 41 2 23 41 1 24 42 1 25 43 1 26 28 1 52 26 -2 27 44 1 27 50 1 28 39 1 29 35 1 44 29 -2 30 36 1 45 30 -2 31 37 1 48 31 -1 32 38 1 47 32 -1 33 40 1 46 33 -2 34 49 1 53 34 -1 38 41 1 39 42 1 40 43 1 44 45 1 45 52 1 46 47 1 46 51 1 47 52 1 48 51 1 48 53 1 49 51 1 50 53 1 52 53 1', '53 56 H 19.05 -14.49 C 13.59 -4.86 C 24.47 -11.76 C 10.04 -11.61 C 12.46 -10.39 C 18.42 -17.98 C 13.59 -7.65 C 22.05 -10.35 C 19.43 -15.53 C 18.51 -16.54 C 15.57 -15.69 O 11.19 -13.77 O 13.66 -8.24 O 16.02 -17.98 O 19.64 -10.35 O 16.87 -6.90 O 20.85 -13.86 O 14.17 -15.71 C 18.42 -5.46 C 19.64 -6.15 C 17.21 -6.15 C 19.64 -7.54 C 17.21 -7.54 C 14.81 -5.56 C 23.26 -12.44 C 16.02 -10.82 C 13.66 -13.82 O 16.02 -9.45 O 12.46 -11.73 O 14.85 -10.35 O 17.21 -15.98 O 17.21 -10.35 O 19.64 -11.76 O 16.21 -15.26 C 11.21 -12.37 C 13.66 -9.66 C 17.21 -17.33 C 18.42 -9.66 C 16.02 -7.65 C 20.85 -12.47 C 18.42 -8.24 C 14.81 -6.94 C 22.05 -11.76 C 13.66 -12.44 C 14.85 -11.76 C 18.42 -12.44 C 17.21 -11.76 C 17.21 -14.49 C 18.11 -15.26 C 14.85 -14.49 C 18.42 -13.82 C 16.02 -12.44 C 16.02 -13.82 51 1 -2 2 24 1 3 25 1 4 35 1 5 36 1 6 37 1 7 42 1 8 43 1 49 9 -2 49 10 -1 50 11 -2 12 35 2 13 36 2 14 37 2 15 38 2 16 39 2 17 40 2 50 18 -1 19 20 2 19 21 1 20 22 1 21 23 2 22 41 2 23 41 1 24 42 1 25 43 1 26 28 1 52 26 -2 27 44 1 27 50 1 28 39 1 29 35 1 44 29 -2 30 36 1 45 30 -2 31 37 1 48 31 -1 32 38 1 47 32 -1 33 40 1 46 33 -2 34 49 1 53 34 -1 38 41 1 39 42 1 40 43 1 44 45 1 45 52 1 46 47 1 46 51 1 47 52 1 48 51 1 48 53 1 49 51 1 50 53 1 52 53 1', '53 56 H 19.05 -14.49 C:12 13.59 -4.86 C:12 24.47 -11.76 C:21 10.04 -11.61 C:22 12.46 -10.39 C:21 18.42 -17.98 C:16 13.59 -7.65 C:17 22.05 -10.35 C:26 19.43 -15.53 C:30 18.51 -16.54 C:25 15.57 -15.69 O 11.19 -13.77 O 13.66 -8.24 O 16.02 -17.98 O 19.64 -10.35 O 16.87 -6.90 O 20.85 -13.86 O 14.17 -15.71 C:134 18.42 -5.46 C:129 19.64 -6.15 C:129 17.21 -6.15 C:130 19.64 -7.54 C:130 17.21 -7.54 C:27 14.81 -5.56 C:27 23.26 -12.44 C:66 16.02 -10.82 C:42 13.66 -13.82 O 16.02 -9.45 O 12.46 -11.73 O 14.85 -10.35 O 17.21 -15.98 O 17.21 -10.35 O 19.64 -11.76 O 16.21 -15.26 C:170 11.21 -12.37 C:170 13.66 -9.66 C:169 17.21 -17.33 C:165 18.42 -9.66 C:175 16.02 -7.65 C:177 20.85 -12.47 C:129 18.42 -8.24 C:41 14.81 -6.94 C:41 22.05 -11.76 C:68 13.66 -12.44 C:71 14.85 -11.76 C:76 18.42 -12.44 C:72 17.21 -11.76 C:76 17.21 -14.49 C:84 18.11 -15.26 C:70 14.85 -14.49 C:53 18.42 -13.82 C:54 16.02 -12.44 C:92 16.02 -13.82 51 1 -2 2 24 1 3 25 1 4 35 1 5 36 1 6 37 1 7 42 1 8 43 1 49 9 -2 49 10 -1 50 11 -2 12 35 2 13 36 2 14 37 2 15 38 2 16 39 2 17 40 2 50 18 -1 19 20 2 19 21 1 20 22 1 21 23 2 22 41 2 23 41 1 24 42 1 25 43 1 26 28 1 52 26 -2 27 44 1 27 50 1 28 39 1 29 35 1 44 29 -2 30 36 1 45 30 -2 31 37 1 48 31 -1 32 38 1 47 32 -1 33 40 1 46 33 -2 34 49 1 53 34 -1 38 41 1 39 42 1 40 43 1 44 45 1 45 52 1 46 47 1 46 51 1 47 52 1 48 51 1 48 53 1 49 51 1 50 53 1 52 53 1', 'C38H52O14', 732.406, 'C', 'mo09_1396_1', 4862, '', '', '1', 55, NULL, NULL),
(19380, 'eutypellin A', '', 'Miscellanea', 'Butanolides', '', 'O=[CH:2004][CH:2003]=[CH:2002][CH:2001]=[C:2]1[C:1](=O)O[C@H:4]([CH:4001]=[CH:4002][CH2:4003]O)[C@H:3]1O', 'O=CC=CC=C1C(=O)O[C@H](C=CCO)[C@H]1O', 'O=[CH:195][CH:139]=[CH:145][CH:136]=[C:138]1[C:169](=O)O[C@H:86]([CH:125]=[CH:136][CH2:61]O)[C@H:71]1O', '16 16 O 13.48 -15.50 O 13.08 -7.78 O 21.39 -9.25 O 17.07 -10.68 C:2004 14.31 -14.38 C:2003 13.74 -13.09 C:2002 14.57 -11.97 C:4002 19.04 -8.73 C:2001 14.01 -10.68 C:4001 18.00 -7.78 C:4003 20.37 -8.31 O 15.54 -7.39 C:1 14.41 -8.22 C:2 14.84 -9.55 C:3 16.24 -9.55 C:4 16.67 -8.22 1 5 2 2 13 2 3 11 1 15 4 -1 5 6 1 6 7 2 7 9 1 8 10 2 8 11 1 9 14 2 10 16 1 12 13 1 16 12 -2 13 14 1 14 15 1 15 16 1', '16 16 O 13.48 -15.50 O 13.08 -7.78 O 21.39 -9.25 O 17.07 -10.68 C 14.31 -14.38 C 13.74 -13.09 C 14.57 -11.97 C 19.04 -8.73 C 14.01 -10.68 C 18.00 -7.78 C 20.37 -8.31 O 15.54 -7.39 C 14.41 -8.22 C 14.84 -9.55 C 16.24 -9.55 C 16.67 -8.22 1 5 2 2 13 2 3 11 1 15 4 -1 5 6 1 6 7 2 7 9 1 8 10 2 8 11 1 9 14 2 10 16 1 12 13 1 16 12 -2 13 14 1 14 15 1 15 16 1', '16 16 O 13.48 -15.50 O 13.08 -7.78 O 21.39 -9.25 O 17.07 -10.68 C:195 14.31 -14.38 C:139 13.74 -13.09 C:145 14.57 -11.97 C:136 19.04 -8.73 C:136 14.01 -10.68 C:125 18.00 -7.78 C:61 20.37 -8.31 O 15.54 -7.39 C:169 14.41 -8.22 C:138 14.84 -9.55 C:71 16.24 -9.55 C:86 16.67 -8.22 1 5 2 2 13 2 3 11 1 15 4 -1 5 6 1 6 7 2 7 9 1 8 10 2 8 11 1 9 14 2 10 16 1 12 13 1 16 12 -2 13 14 1 14 15 1 15 16 1', 'C11H12O5', 224.115, 'D', 'np09_1720_1', 4863, '', '', '1', 55, NULL, NULL),
(19381, 'eutypellin B', '', 'Miscellanea', 'Butanolides', '', 'O=[C:1]1O[C@H:4]([CH:4001]=[CH:4002][CH2:4003]O)[C@@H:3](O)[C:2]1=[CH:2001][CH:2002]=[CH:2003][CH2:2004]O', 'O=C1O[C@H](C=CCO)[C@@H](O)C1=CC=CCO', 'O=[C:171]1O[C@H:86]([CH:126]=[CH:135][CH2:61]O)[C@@H:71](O)[C:127]1=[CH:140][CH:124]=[CH:148][CH2:61]O', '16 16 O 13.08 -7.78 O 13.48 -15.50 O 21.39 -9.25 O 17.07 -10.68 C:2002 14.57 -11.97 C:2003 13.74 -13.09 C:4002 19.04 -8.73 C:2001 14.01 -10.68 C:4001 18.00 -7.78 C:2004 14.31 -14.38 C:4003 20.37 -8.31 O 15.54 -7.39 C:1 14.41 -8.22 C:2 14.84 -9.55 C:3 16.24 -9.55 C:4 16.67 -8.22 1 13 2 2 10 1 3 11 1 15 4 -1 5 6 2 5 8 1 6 10 1 7 9 2 7 11 1 8 14 2 9 16 1 12 13 1 16 12 -2 13 14 1 14 15 1 15 16 1', '16 16 O 13.08 -7.78 O 13.48 -15.50 O 21.39 -9.25 O 17.07 -10.68 C 14.57 -11.97 C 13.74 -13.09 C 19.04 -8.73 C 14.01 -10.68 C 18.00 -7.78 C 14.31 -14.38 C 20.37 -8.31 O 15.54 -7.39 C 14.41 -8.22 C 14.84 -9.55 C 16.24 -9.55 C 16.67 -8.22 1 13 2 2 10 1 3 11 1 15 4 -1 5 6 2 5 8 1 6 10 1 7 9 2 7 11 1 8 14 2 9 16 1 12 13 1 16 12 -2 13 14 1 14 15 1 15 16 1', '16 16 O 13.08 -7.78 O 13.48 -15.50 O 21.39 -9.25 O 17.07 -10.68 C:124 14.57 -11.97 C:148 13.74 -13.09 C:135 19.04 -8.73 C:140 14.01 -10.68 C:126 18.00 -7.78 C:61 14.31 -14.38 C:61 20.37 -8.31 O 15.54 -7.39 C:171 14.41 -8.22 C:127 14.84 -9.55 C:71 16.24 -9.55 C:86 16.67 -8.22 1 13 2 2 10 1 3 11 1 15 4 -1 5 6 2 5 8 1 6 10 1 7 9 2 7 11 1 8 14 2 9 16 1 12 13 1 16 12 -2 13 14 1 14 15 1 15 16 1', 'C11H14O5', 226.115, 'D', 'np09_1720_2', 4863, '', '', '1', 55, NULL, NULL),
(19382, '', 'ent-4(15)-Eudesmen-11-ol-1-one', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@:5]12[CH2:6][C@@H:7]([C:11]([CH3:12])([CH3:13])O)[CH2:8][CH2:9][C@:10]1([CH3:14])[C:1](=O)[CH2:2][CH2:3][C:4]2=[CH2:15]', '[H][C@]12C[C@@H](C(C)(C)O)CC[C@]1(C)C(=O)CCC2=C', '[H][C@:48]12[CH2:25][C@@H:49]([C:73]([CH3:28])([CH3:27])O)[CH2:22][CH2:32][C@:48]1([CH3:17])[C:215](=O)[CH2:38][CH2:35][C:147]2=[CH2:109]', '18 19 H 16.04 -13.14 C:15 14.80 -14.26 C:12 19.74 -14.26 C:13 20.95 -12.13 C:14 16.04 -9.28 O 14.80 -8.59 O 20.95 -13.55 C:3 13.57 -12.13 C:2 13.57 -10.70 C:8 18.52 -10.70 C:9 17.27 -9.99 C:6 17.27 -12.84 C:4 14.80 -12.84 C:1 14.80 -9.99 C:7 18.52 -12.13 C:11 19.74 -12.84 C:5 16.04 -12.13 C:10 16.04 -10.70 17 1 -1 2 13 2 3 16 1 4 16 1 18 5 -2 6 14 2 7 16 1 8 9 1 8 13 1 9 14 1 10 11 1 10 15 1 11 18 1 12 15 1 12 17 1 13 17 1 14 18 1 15 16 -2 17 18 1', '18 19 H 16.04 -13.14 C 14.80 -14.26 C 19.74 -14.26 C 20.95 -12.13 C 16.04 -9.28 O 14.80 -8.59 O 20.95 -13.55 C 13.57 -12.13 C 13.57 -10.70 C 18.52 -10.70 C 17.27 -9.99 C 17.27 -12.84 C 14.80 -12.84 C 14.80 -9.99 C 18.52 -12.13 C 19.74 -12.84 C 16.04 -12.13 C 16.04 -10.70 17 1 -1 2 13 2 3 16 1 4 16 1 18 5 -2 6 14 2 7 16 1 8 9 1 8 13 1 9 14 1 10 11 1 10 15 1 11 18 1 12 15 1 12 17 1 13 17 1 14 18 1 15 16 -2 17 18 1', '18 19 H 16.04 -13.14 C:109 14.80 -14.26 C:28 19.74 -14.26 C:27 20.95 -12.13 C:17 16.04 -9.28 O 14.80 -8.59 O 20.95 -13.55 C:35 13.57 -12.13 C:38 13.57 -10.70 C:22 18.52 -10.70 C:32 17.27 -9.99 C:25 17.27 -12.84 C:147 14.80 -12.84 C:215 14.80 -9.99 C:49 18.52 -12.13 C:73 19.74 -12.84 C:48 16.04 -12.13 C:48 16.04 -10.70 17 1 -1 2 13 2 3 16 1 4 16 1 18 5 -2 6 14 2 7 16 1 8 9 1 8 13 1 9 14 1 10 11 1 10 15 1 11 18 1 12 15 1 12 17 1 13 17 1 14 18 1 15 16 -2 17 18 1', 'C15H24O2', 236.167, 'C', 'np09_1720_3', 4863, '', '', '1', 55, NULL, NULL),
(19383, '', 'ent-4(15)-Eudesmen-1α,11-diol', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@:5]12[CH2:6][C@@H:7]([C:11]([CH3:13])([CH3:12])O)[CH2:8][CH2:9][C@:10]1([CH3:14])[C@@H:1](O)[CH2:2][CH2:3][C:4]2=[CH2:15]', '[H][C@]12C[C@@H](C(C)(C)O)CC[C@]1(C)[C@@H](O)CCC2=C', '[H][C@:48]12[CH2:25][C@@H:49]([C:73]([CH3:27])([CH3:27])O)[CH2:22][CH2:37][C@:40]1([CH3:10])[C@@H:79](O)[CH2:32][CH2:34][C:149]2=[CH2:107]', '18 19 H 16.04 -13.14 C:15 14.80 -14.26 C:13 20.95 -12.13 C:12 19.74 -14.26 C:14 16.04 -9.28 O 14.80 -8.59 O 20.95 -13.55 C:3 13.57 -12.13 C:2 13.57 -10.70 C:8 18.52 -10.70 C:9 17.27 -9.99 C:6 17.27 -12.84 C:4 14.80 -12.84 C:1 14.80 -9.99 C:7 18.52 -12.13 C:11 19.74 -12.84 C:5 16.04 -12.13 C:10 16.04 -10.70 17 1 -1 2 13 2 3 16 1 4 16 1 18 5 -2 14 6 -2 7 16 1 8 9 1 8 13 1 9 14 1 10 11 1 10 15 1 11 18 1 12 15 1 12 17 1 13 17 1 14 18 1 15 16 -2 17 18 1', '18 19 H 16.04 -13.14 C 14.80 -14.26 C 20.95 -12.13 C 19.74 -14.26 C 16.04 -9.28 O 14.80 -8.59 O 20.95 -13.55 C 13.57 -12.13 C 13.57 -10.70 C 18.52 -10.70 C 17.27 -9.99 C 17.27 -12.84 C 14.80 -12.84 C 14.80 -9.99 C 18.52 -12.13 C 19.74 -12.84 C 16.04 -12.13 C 16.04 -10.70 17 1 -1 2 13 2 3 16 1 4 16 1 18 5 -2 14 6 -2 7 16 1 8 9 1 8 13 1 9 14 1 10 11 1 10 15 1 11 18 1 12 15 1 12 17 1 13 17 1 14 18 1 15 16 -2 17 18 1', '18 19 H 16.04 -13.14 C:107 14.80 -14.26 C:27 20.95 -12.13 C:27 19.74 -14.26 C:10 16.04 -9.28 O 14.80 -8.59 O 20.95 -13.55 C:34 13.57 -12.13 C:32 13.57 -10.70 C:22 18.52 -10.70 C:37 17.27 -9.99 C:25 17.27 -12.84 C:149 14.80 -12.84 C:79 14.80 -9.99 C:49 18.52 -12.13 C:73 19.74 -12.84 C:48 16.04 -12.13 C:40 16.04 -10.70 17 1 -1 2 13 2 3 16 1 4 16 1 18 5 -2 14 6 -2 7 16 1 8 9 1 8 13 1 9 14 1 10 11 1 10 15 1 11 18 1 12 15 1 12 17 1 13 17 1 14 18 1 15 16 -2 17 18 1', 'C15H26O2', 238.167, 'C', 'np09_1720_4', 4863, '', '', '1', 55, NULL, NULL),
(19384, 'Isocostic acid', '', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:5]12[CH2:6][C@H:7]([C:11](=[CH2:12])[C:13](=O)O)[CH2:8][CH2:9][C@@:10]1([CH3:14])[CH2:1][CH2:2][CH:3]=[C:4]2[CH3:15]', '[H][C@@]12C[C@H](C(=C)C(=O)O)CC[C@@]1(C)CCC=C2C', '[H][C@@:47]12[CH2:40][C@H:40]([C:145](=[CH2:125])[C:172](=O)O)[CH2:38][CH2:29][C@@:32]1([CH3:16])[CH2:27][CH2:23][CH:121]=[C:135]2[CH3:21]', '18 19 H 15.44 -12.81 C:12 19.13 -13.93 C:15 14.22 -13.93 C:14 15.44 -8.94 O 20.36 -10.43 O 21.58 -12.51 C:3 12.97 -11.80 C:2 12.97 -10.38 C:8 17.91 -10.38 C:1 14.22 -9.65 C:9 16.67 -9.65 C:6 16.67 -12.51 C:11 19.13 -12.51 C:13 20.36 -11.80 C:4 14.22 -12.51 C:7 17.91 -11.80 C:5 15.44 -11.80 C:10 15.44 -10.38 17 1 -2 2 13 2 3 15 1 18 4 -1 5 14 2 6 14 1 7 8 1 7 15 2 8 10 1 9 11 1 9 16 1 10 18 1 11 18 1 12 16 1 12 17 1 13 14 1 16 13 -1 15 17 1 17 18 1', '18 19 H 15.44 -12.81 C 19.13 -13.93 C 14.22 -13.93 C 15.44 -8.94 O 20.36 -10.43 O 21.58 -12.51 C 12.97 -11.80 C 12.97 -10.38 C 17.91 -10.38 C 14.22 -9.65 C 16.67 -9.65 C 16.67 -12.51 C 19.13 -12.51 C 20.36 -11.80 C 14.22 -12.51 C 17.91 -11.80 C 15.44 -11.80 C 15.44 -10.38 17 1 -2 2 13 2 3 15 1 18 4 -1 5 14 2 6 14 1 7 8 1 7 15 2 8 10 1 9 11 1 9 16 1 10 18 1 11 18 1 12 16 1 12 17 1 13 14 1 16 13 -1 15 17 1 17 18 1', '18 19 H 15.44 -12.81 C:125 19.13 -13.93 C:21 14.22 -13.93 C:16 15.44 -8.94 O 20.36 -10.43 O 21.58 -12.51 C:121 12.97 -11.80 C:23 12.97 -10.38 C:38 17.91 -10.38 C:27 14.22 -9.65 C:29 16.67 -9.65 C:40 16.67 -12.51 C:145 19.13 -12.51 C:172 20.36 -11.80 C:135 14.22 -12.51 C:40 17.91 -11.80 C:47 15.44 -11.80 C:32 15.44 -10.38 17 1 -2 2 13 2 3 15 1 18 4 -1 5 14 2 6 14 1 7 8 1 7 15 2 8 10 1 9 11 1 9 16 1 10 18 1 11 18 1 12 16 1 12 17 1 13 14 1 16 13 -1 15 17 1 17 18 1', 'C15H22O2', 234.167, 'C', 'npr07_824_1', 4864, '', '', '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
(19385, 'Tomentosin', '', 'Terpenoids', 'Sesquiterpenoids', 'Xanthanes', '[H][C@@:8]12[CH2:9][C@H:10]([CH3:14])[C:1]([CH2:2][CH2:3][C:4]([CH3:15])=O)=[CH:5][CH2:6][C@:7]1([H])[C:11](=[CH2:13])[C:12](=O)O2', '[H][C@@]12C[C@H](C)C(CCC(C)=O)=CC[C@]1([H])C(=C)C(=O)O2', '[H][C@@:79]12[CH2:37][C@H:36]([CH3:20])[C:145]([CH2:30][CH2:43][C:208]([CH3:30])=O)=[CH:120][CH2:27][C@:42]1([H])[C:139](=[CH2:122])[C:170](=O)O2', '20 21 H 20.04 -12.40 H 19.12 -11.86 C:13 19.43 -15.26 C:15 12.09 -9.45 C:14 18.37 -8.00 O 13.57 -7.54 O 22.43 -14.41 C:5 16.71 -11.57 C:3 14.50 -9.79 C:2 15.87 -9.22 C:6 17.62 -12.75 C:9 19.70 -10.14 O 21.30 -12.11 C:4 13.38 -8.92 C:11 19.93 -13.90 C:12 21.30 -13.53 C:1 17.03 -10.14 C:10 18.37 -9.49 C:8 20.04 -11.47 C:7 19.12 -12.75 19 1 -2 20 2 -2 3 15 2 4 14 1 18 5 -1 6 14 2 7 16 2 8 11 1 8 17 2 9 10 1 9 14 1 10 17 1 11 20 1 12 18 1 12 19 1 13 16 1 13 19 1 15 16 1 15 20 1 17 18 1 19 20 1', '20 21 H 20.04 -12.40 H 19.12 -11.86 C 19.43 -15.26 C 12.09 -9.45 C 18.37 -8.00 O 13.57 -7.54 O 22.43 -14.41 C 16.71 -11.57 C 14.50 -9.79 C 15.87 -9.22 C 17.62 -12.75 C 19.70 -10.14 O 21.30 -12.11 C 13.38 -8.92 C 19.93 -13.90 C 21.30 -13.53 C 17.03 -10.14 C 18.37 -9.49 C 20.04 -11.47 C 19.12 -12.75 19 1 -2 20 2 -2 3 15 2 4 14 1 18 5 -1 6 14 2 7 16 2 8 11 1 8 17 2 9 10 1 9 14 1 10 17 1 11 20 1 12 18 1 12 19 1 13 16 1 13 19 1 15 16 1 15 20 1 17 18 1 19 20 1', '20 21 H 20.04 -12.40 H 19.12 -11.86 C:122 19.43 -15.26 C:30 12.09 -9.45 C:20 18.37 -8.00 O 13.57 -7.54 O 22.43 -14.41 C:120 16.71 -11.57 C:43 14.50 -9.79 C:30 15.87 -9.22 C:27 17.62 -12.75 C:37 19.70 -10.14 O 21.30 -12.11 C:208 13.38 -8.92 C:139 19.93 -13.90 C:170 21.30 -13.53 C:145 17.03 -10.14 C:36 18.37 -9.49 C:79 20.04 -11.47 C:42 19.12 -12.75 19 1 -2 20 2 -2 3 15 2 4 14 1 18 5 -1 6 14 2 7 16 2 8 11 1 8 17 2 9 10 1 9 14 1 10 17 1 11 20 1 12 18 1 12 19 1 13 16 1 13 19 1 15 16 1 15 20 1 17 18 1 19 20 1', 'C15H20O3', 248.175, 'C', 'npr07_824_3', 4864, '', '', '1', 55, NULL, NULL),
(19386, '', '2,5-Dihydroxyisocostic acid', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[CH2:13]=[C:11]([C:12](=O)O)[C@@H:7]2[CH2:8][CH2:9][C@@:10]1([CH3:14])[CH2:1][C@H:2](O)[CH:3]=[C:4]([CH3:15])[C@:5]1(O)[CH2:6]2', 'C=C(C(=O)O)[C@@H]2CC[C@@]1(C)C[C@H](O)C=C(C)[C@]1(O)C2', '[CH2:126]=[C:144]([C:171](=O)O)[C@@H:34]2[CH2:26][CH2:30][C@@:33]1([CH3:17])[CH2:40][C@H:71](O)[CH:124]=[C:143]([CH3:25])[C@:82]1(O)[CH2:36]2', '19 20 C:13 19.67 -13.86 C:15 14.78 -13.86 C:14 16.00 -8.94 O 20.88 -10.39 O 22.07 -12.46 O 12.38 -9.66 O 16.00 -13.14 C:3 13.57 -11.76 C:8 18.46 -10.35 C:9 17.21 -9.66 C:1 14.78 -9.66 C:6 17.21 -12.46 C:12 20.88 -11.76 C:11 19.67 -12.46 C:4 14.78 -12.46 C:2 13.57 -10.35 C:7 18.46 -11.76 C:10 16.00 -10.35 C:5 16.00 -11.76 1 14 2 2 15 1 18 3 -1 4 13 2 5 13 1 16 6 -1 19 7 -2 8 15 2 8 16 1 9 10 1 9 17 1 10 18 1 11 16 1 11 18 1 12 17 1 12 19 1 13 14 1 17 14 -1 15 19 1 18 19 1', '19 20 C 19.67 -13.86 C 14.78 -13.86 C 16.00 -8.94 O 20.88 -10.39 O 22.07 -12.46 O 12.38 -9.66 O 16.00 -13.14 C 13.57 -11.76 C 18.46 -10.35 C 17.21 -9.66 C 14.78 -9.66 C 17.21 -12.46 C 20.88 -11.76 C 19.67 -12.46 C 14.78 -12.46 C 13.57 -10.35 C 18.46 -11.76 C 16.00 -10.35 C 16.00 -11.76 1 14 2 2 15 1 18 3 -1 4 13 2 5 13 1 16 6 -1 19 7 -2 8 15 2 8 16 1 9 10 1 9 17 1 10 18 1 11 16 1 11 18 1 12 17 1 12 19 1 13 14 1 17 14 -1 15 19 1 18 19 1', '19 20 C:126 19.67 -13.86 C:25 14.78 -13.86 C:17 16.00 -8.94 O 20.88 -10.39 O 22.07 -12.46 O 12.38 -9.66 O 16.00 -13.14 C:124 13.57 -11.76 C:26 18.46 -10.35 C:30 17.21 -9.66 C:40 14.78 -9.66 C:36 17.21 -12.46 C:171 20.88 -11.76 C:144 19.67 -12.46 C:143 14.78 -12.46 C:71 13.57 -10.35 C:34 18.46 -11.76 C:33 16.00 -10.35 C:82 16.00 -11.76 1 14 2 2 15 1 18 3 -1 4 13 2 5 13 1 16 6 -1 19 7 -2 8 15 2 8 16 1 9 10 1 9 17 1 10 18 1 11 16 1 11 18 1 12 17 1 12 19 1 13 14 1 17 14 -1 15 19 1 18 19 1', 'C15H22O4', 266.158, 'C', 'npr07_824_4', 4864, '', '', '1', 55, NULL, NULL),
(19387, '', '2-oxo-1,5α,6β,11β-H-eudesman-3(4)-en-6,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:7]23[CH2:8][CH2:9][C@@:10]1([CH3:14])[CH2:1][C:2](=O)[CH:3]=[C:4]([CH3:15])[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C@H:11]3[CH3:13]', '[H][C@@]23CC[C@@]1(C)CC(=O)C=C(C)[C@]1([H])[C@@]2([H])OC(=O)[C@H]3C', '[H][C@@:54]23[CH2:22][CH2:39][C@@:41]1([CH3:19])[CH2:52][C:192](=O)[CH:144]=[C:129]([CH3:15])[C@:50]1([H])[C@@:80]2([H])O[C:179](=O)[C@H:40]3[CH3:12]', '21 23 H 19.13 -12.20 H 17.88 -10.87 H 16.61 -12.16 C:15 15.34 -13.31 C:13 21.61 -11.86 C:14 16.61 -8.18 O 12.89 -8.93 O 20.32 -14.68 C:3 14.09 -11.12 C:9 17.88 -8.93 C:8 19.13 -9.65 C:1 15.34 -8.93 O 18.18 -13.31 C:2 14.09 -9.65 C:4 15.34 -11.86 C:12 19.61 -13.41 C:11 20.22 -12.16 C:10 16.61 -9.65 C:7 19.13 -11.12 C:6 17.88 -11.86 C:5 16.61 -11.12 19 1 -2 20 2 -1 21 3 -2 4 15 1 17 5 -2 18 6 -1 7 14 2 8 16 2 9 14 1 9 15 2 10 11 1 10 18 1 11 19 1 12 14 1 12 18 1 13 16 1 13 20 1 15 21 1 16 17 1 17 19 1 18 21 1 19 20 1 20 21 1', '21 23 H 19.13 -12.20 H 17.88 -10.87 H 16.61 -12.16 C 15.34 -13.31 C 21.61 -11.86 C 16.61 -8.18 O 12.89 -8.93 O 20.32 -14.68 C 14.09 -11.12 C 17.88 -8.93 C 19.13 -9.65 C 15.34 -8.93 O 18.18 -13.31 C 14.09 -9.65 C 15.34 -11.86 C 19.61 -13.41 C 20.22 -12.16 C 16.61 -9.65 C 19.13 -11.12 C 17.88 -11.86 C 16.61 -11.12 19 1 -2 20 2 -1 21 3 -2 4 15 1 17 5 -2 18 6 -1 7 14 2 8 16 2 9 14 1 9 15 2 10 11 1 10 18 1 11 19 1 12 14 1 12 18 1 13 16 1 13 20 1 15 21 1 16 17 1 17 19 1 18 21 1 19 20 1 20 21 1', '21 23 H 19.13 -12.20 H 17.88 -10.87 H 16.61 -12.16 C:15 15.34 -13.31 C:12 21.61 -11.86 C:19 16.61 -8.18 O 12.89 -8.93 O 20.32 -14.68 C:144 14.09 -11.12 C:39 17.88 -8.93 C:22 19.13 -9.65 C:52 15.34 -8.93 O 18.18 -13.31 C:192 14.09 -9.65 C:129 15.34 -11.86 C:179 19.61 -13.41 C:40 20.22 -12.16 C:41 16.61 -9.65 C:54 19.13 -11.12 C:80 17.88 -11.86 C:50 16.61 -11.12 19 1 -2 20 2 -1 21 3 -2 4 15 1 17 5 -2 18 6 -1 7 14 2 8 16 2 9 14 1 9 15 2 10 11 1 10 18 1 11 19 1 12 14 1 12 18 1 13 16 1 13 20 1 15 21 1 16 17 1 17 19 1 18 21 1 19 20 1 20 21 1', 'C15H20O3', 248.183, 'C', 'npr08_499_3', 4865, '', '', '1', 55, NULL, NULL),
(19388, '', '4α-hydroxy-3-oxo-5α,6β,11β-H-eudesman-6,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:7]23[CH2:8][CH2:9][C@@:10]1([CH3:14])[CH2:1][CH2:2][C:3](=O)[C@@:4]([CH3:15])(O)[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C@H:11]3[CH3:13]', '[H][C@@]23CC[C@@]1(C)CCC(=O)[C@@](C)(O)[C@]1([H])[C@@]2([H])OC(=O)[C@H]3C', '[H][C@@:54]23[CH2:41][CH2:40][C@@:37]1([CH3:18])[CH2:18][CH2:37][C:211](=O)[C@@:73]([CH3:21])(O)[C@:55]1([H])[C@@:82]2([H])O[C:177](=O)[C@H:45]3[CH3:14]', '22 24 H 19.14 -12.19 H 17.88 -10.85 H 16.61 -12.15 C:13 21.63 -11.85 C:15 16.02 -13.05 C:14 16.61 -8.16 O 20.33 -14.68 O 12.87 -11.81 O 14.62 -13.05 C:2 14.08 -9.63 C:1 15.34 -8.91 C:9 17.88 -8.91 C:8 19.14 -9.63 O 18.19 -13.30 C:12 19.62 -13.40 C:3 14.08 -11.11 C:11 20.23 -12.15 C:4 15.34 -11.85 C:10 16.61 -9.63 C:7 19.14 -11.11 C:6 17.88 -11.85 C:5 16.61 -11.11 20 1 -2 21 2 -1 22 3 -2 17 4 -2 18 5 -1 19 6 -1 7 15 2 8 16 2 18 9 -2 10 11 1 10 16 1 11 19 1 12 13 1 12 19 1 13 20 1 14 15 1 14 21 1 15 17 1 16 18 1 17 20 1 18 22 1 19 22 1 20 21 1 21 22 1', '22 24 H 19.14 -12.19 H 17.88 -10.85 H 16.61 -12.15 C 21.63 -11.85 C 16.02 -13.05 C 16.61 -8.16 O 20.33 -14.68 O 12.87 -11.81 O 14.62 -13.05 C 14.08 -9.63 C 15.34 -8.91 C 17.88 -8.91 C 19.14 -9.63 O 18.19 -13.30 C 19.62 -13.40 C 14.08 -11.11 C 20.23 -12.15 C 15.34 -11.85 C 16.61 -9.63 C 19.14 -11.11 C 17.88 -11.85 C 16.61 -11.11 20 1 -2 21 2 -1 22 3 -2 17 4 -2 18 5 -1 19 6 -1 7 15 2 8 16 2 18 9 -2 10 11 1 10 16 1 11 19 1 12 13 1 12 19 1 13 20 1 14 15 1 14 21 1 15 17 1 16 18 1 17 20 1 18 22 1 19 22 1 20 21 1 21 22 1', '22 24 H 19.14 -12.19 H 17.88 -10.85 H 16.61 -12.15 C:14 21.63 -11.85 C:21 16.02 -13.05 C:18 16.61 -8.16 O 20.33 -14.68 O 12.87 -11.81 O 14.62 -13.05 C:37 14.08 -9.63 C:18 15.34 -8.91 C:40 17.88 -8.91 C:41 19.14 -9.63 O 18.19 -13.30 C:177 19.62 -13.40 C:211 14.08 -11.11 C:45 20.23 -12.15 C:73 15.34 -11.85 C:37 16.61 -9.63 C:54 19.14 -11.11 C:82 17.88 -11.85 C:55 16.61 -11.11 20 1 -2 21 2 -1 22 3 -2 17 4 -2 18 5 -1 19 6 -1 7 15 2 8 16 2 18 9 -2 10 11 1 10 16 1 11 19 1 12 13 1 12 19 1 13 20 1 14 15 1 14 21 1 15 17 1 16 18 1 17 20 1 18 22 1 19 22 1 20 21 1 21 22 1', 'C15H22O4', 266.182, 'C', 'npr08_499_4', 4865, '', '', '1', 55, NULL, NULL),
(19389, '', '3β,11β-dihydroxy-1,2,4α,5α,6β-H-eudesman-6,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:7]23[CH2:8][CH2:9][C@@:10]1([CH3:14])[CH2:1][CH2:2][C@H:3](O)[C@H:4]([CH3:15])[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C@:11]3([CH3:13])O', '[H][C@@]23CC[C@@]1(C)CC[C@H](O)[C@H](C)[C@]1([H])[C@@]2([H])OC(=O)[C@]3(C)O', '[H][C@@:57]23[CH2:19][CH2:43][C@@:36]1([CH3:21])[CH2:41][CH2:27][C@H:72](O)[C@H:36]([CH3:9])[C@:50]1([H])[C@@:79]2([H])O[C:179](=O)[C@:74]3([CH3:22])O', '22 24 H 19.18 -12.18 H 17.92 -10.84 H 16.65 -12.14 C:15 15.38 -13.24 C:13 21.39 -11.29 C:14 16.65 -8.15 O 20.37 -14.67 O 12.92 -11.80 O 21.56 -12.68 C:2 14.13 -9.62 C:1 15.38 -8.90 C:9 17.92 -8.90 C:8 19.18 -9.62 O 18.23 -13.29 C:12 19.66 -13.39 C:4 15.38 -11.84 C:3 14.13 -11.10 C:11 20.27 -12.14 C:10 16.65 -9.62 C:7 19.18 -11.10 C:6 17.92 -11.84 C:5 16.65 -11.10 20 1 -2 21 2 -1 22 3 -2 16 4 -1 18 5 -2 19 6 -1 7 15 2 17 8 -1 18 9 -1 10 11 1 10 17 1 11 19 1 12 13 1 12 19 1 13 20 1 14 15 1 14 21 1 15 18 1 16 17 1 16 22 1 18 20 1 19 22 1 20 21 1 21 22 1', '22 24 H 19.18 -12.18 H 17.92 -10.84 H 16.65 -12.14 C 15.38 -13.24 C 21.39 -11.29 C 16.65 -8.15 O 20.37 -14.67 O 12.92 -11.80 O 21.56 -12.68 C 14.13 -9.62 C 15.38 -8.90 C 17.92 -8.90 C 19.18 -9.62 O 18.23 -13.29 C 19.66 -13.39 C 15.38 -11.84 C 14.13 -11.10 C 20.27 -12.14 C 16.65 -9.62 C 19.18 -11.10 C 17.92 -11.84 C 16.65 -11.10 20 1 -2 21 2 -1 22 3 -2 16 4 -1 18 5 -2 19 6 -1 7 15 2 17 8 -1 18 9 -1 10 11 1 10 17 1 11 19 1 12 13 1 12 19 1 13 20 1 14 15 1 14 21 1 15 18 1 16 17 1 16 22 1 18 20 1 19 22 1 20 21 1 21 22 1', '22 24 H 19.18 -12.18 H 17.92 -10.84 H 16.65 -12.14 C:9 15.38 -13.24 C:22 21.39 -11.29 C:21 16.65 -8.15 O 20.37 -14.67 O 12.92 -11.80 O 21.56 -12.68 C:27 14.13 -9.62 C:41 15.38 -8.90 C:43 17.92 -8.90 C:19 19.18 -9.62 O 18.23 -13.29 C:179 19.66 -13.39 C:36 15.38 -11.84 C:72 14.13 -11.10 C:74 20.27 -12.14 C:36 16.65 -9.62 C:57 19.18 -11.10 C:79 17.92 -11.84 C:50 16.65 -11.10 20 1 -2 21 2 -1 22 3 -2 16 4 -1 18 5 -2 19 6 -1 7 15 2 17 8 -1 18 9 -1 10 11 1 10 17 1 11 19 1 12 13 1 12 19 1 13 20 1 14 15 1 14 21 1 15 18 1 16 17 1 16 22 1 18 20 1 19 22 1 20 21 1 21 22 1', 'C15H24O4', 268.182, 'C', 'npr08_499_5', 4865, '', '', '1', 55, NULL, NULL),
(19390, '', '1β-hydroxy-3-oxo-4α,5α,6β,11β-H-eudesman-6,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:7]23[CH2:8][CH2:9][C@@:10]1([CH3:14])[C@H:1](O)[CH2:2][C:3](=O)[C@H:4]([CH3:15])[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C@H:11]3[CH3:13]', '[H][C@@]23CC[C@@]1(C)[C@H](O)CC(=O)[C@H](C)[C@]1([H])[C@@]2([H])OC(=O)[C@H]3C', '[H][C@@:53]23[CH2:23][CH2:37][C@@:42]1([CH3:12])[C@H:76](O)[CH2:47][C:208](=O)[C@H:45]([CH3:14])[C@:45]1([H])[C@@:82]2([H])O[C:179](=O)[C@H:41]3[CH3:12]', '22 24 H 19.15 -12.55 H 17.90 -11.21 H 16.63 -12.51 C:13 21.63 -12.33 C:15 15.36 -13.61 C:14 16.63 -8.50 O 12.90 -12.18 O 20.34 -15.04 O 15.36 -7.85 C:8 19.15 -9.99 C:9 17.90 -9.26 C:2 14.11 -9.99 O 18.21 -13.66 C:3 14.11 -11.47 C:12 19.63 -13.76 C:11 20.24 -12.51 C:4 15.36 -12.21 C:1 15.36 -9.26 C:7 19.15 -11.47 C:6 17.90 -12.21 C:10 16.63 -9.99 C:5 16.63 -11.47 19 1 -2 20 2 -1 22 3 -2 16 4 -2 17 5 -1 21 6 -1 7 14 2 8 15 2 18 9 -1 10 11 1 10 19 1 11 21 1 12 14 1 12 18 1 13 15 1 13 20 1 14 17 1 15 16 1 16 19 1 17 22 1 18 21 1 19 20 1 20 22 1 21 22 1', '22 24 H 19.15 -12.55 H 17.90 -11.21 H 16.63 -12.51 C 21.63 -12.33 C 15.36 -13.61 C 16.63 -8.50 O 12.90 -12.18 O 20.34 -15.04 O 15.36 -7.85 C 19.15 -9.99 C 17.90 -9.26 C 14.11 -9.99 O 18.21 -13.66 C 14.11 -11.47 C 19.63 -13.76 C 20.24 -12.51 C 15.36 -12.21 C 15.36 -9.26 C 19.15 -11.47 C 17.90 -12.21 C 16.63 -9.99 C 16.63 -11.47 19 1 -2 20 2 -1 22 3 -2 16 4 -2 17 5 -1 21 6 -1 7 14 2 8 15 2 18 9 -1 10 11 1 10 19 1 11 21 1 12 14 1 12 18 1 13 15 1 13 20 1 14 17 1 15 16 1 16 19 1 17 22 1 18 21 1 19 20 1 20 22 1 21 22 1', '22 24 H 19.15 -12.55 H 17.90 -11.21 H 16.63 -12.51 C:12 21.63 -12.33 C:14 15.36 -13.61 C:12 16.63 -8.50 O 12.90 -12.18 O 20.34 -15.04 O 15.36 -7.85 C:23 19.15 -9.99 C:37 17.90 -9.26 C:47 14.11 -9.99 O 18.21 -13.66 C:208 14.11 -11.47 C:179 19.63 -13.76 C:41 20.24 -12.51 C:45 15.36 -12.21 C:76 15.36 -9.26 C:53 19.15 -11.47 C:82 17.90 -12.21 C:42 16.63 -9.99 C:45 16.63 -11.47 19 1 -2 20 2 -1 22 3 -2 16 4 -2 17 5 -1 21 6 -1 7 14 2 8 15 2 18 9 -1 10 11 1 10 19 1 11 21 1 12 14 1 12 18 1 13 15 1 13 20 1 14 17 1 15 16 1 16 19 1 17 22 1 18 21 1 19 20 1 20 22 1 21 22 1', 'C15H22O4', 266.182, 'C', 'npr08_499_7', 4865, '', '', '1', 55, NULL, NULL),
(19391, '', '4β-hydroxy-3-oxo-1,2,5α,6β,11β-H-eudesman-6,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:7]23[CH2:8][CH2:9][C@@:10]1([CH3:14])[CH2:1][CH2:2][C:3](=O)[C@:4]([CH3:15])(O)[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C@H:11]3[CH3:13]', '[H][C@@]23CC[C@@]1(C)CCC(=O)[C@](C)(O)[C@]1([H])[C@@]2([H])OC(=O)[C@H]3C', '[H][C@@:53]23[CH2:23][CH2:42][C@@:37]1([CH3:19])[CH2:41][CH2:34][C:212](=O)[C@:77]([CH3:23])(O)[C@:57]1([H])[C@@:79]2([H])O[C:178](=O)[C@H:41]3[CH3:13]', '22 24 H 19.12 -12.23 H 17.86 -10.89 H 16.59 -12.19 C:13 21.60 -12.01 C:15 16.00 -13.09 C:14 16.59 -8.17 O 20.31 -14.72 O 12.86 -11.86 O 14.60 -13.09 C:2 14.07 -9.67 C:1 15.32 -8.94 C:9 17.86 -8.94 C:8 19.12 -9.67 O 18.17 -13.34 C:12 19.60 -13.44 C:3 14.07 -11.15 C:11 20.21 -12.19 C:4 15.32 -11.89 C:10 16.59 -9.67 C:7 19.12 -11.15 C:6 17.86 -11.89 C:5 16.59 -11.15 20 1 -2 21 2 -1 22 3 -2 17 4 -2 18 5 -2 19 6 -1 7 15 2 8 16 2 18 9 -1 10 11 1 10 16 1 11 19 1 12 13 1 12 19 1 13 20 1 14 15 1 14 21 1 15 17 1 16 18 1 17 20 1 18 22 1 19 22 1 20 21 1 21 22 1', '22 24 H 19.12 -12.23 H 17.86 -10.89 H 16.59 -12.19 C 21.60 -12.01 C 16.00 -13.09 C 16.59 -8.17 O 20.31 -14.72 O 12.86 -11.86 O 14.60 -13.09 C 14.07 -9.67 C 15.32 -8.94 C 17.86 -8.94 C 19.12 -9.67 O 18.17 -13.34 C 19.60 -13.44 C 14.07 -11.15 C 20.21 -12.19 C 15.32 -11.89 C 16.59 -9.67 C 19.12 -11.15 C 17.86 -11.89 C 16.59 -11.15 20 1 -2 21 2 -1 22 3 -2 17 4 -2 18 5 -2 19 6 -1 7 15 2 8 16 2 18 9 -1 10 11 1 10 16 1 11 19 1 12 13 1 12 19 1 13 20 1 14 15 1 14 21 1 15 17 1 16 18 1 17 20 1 18 22 1 19 22 1 20 21 1 21 22 1', '22 24 H 19.12 -12.23 H 17.86 -10.89 H 16.59 -12.19 C:13 21.60 -12.01 C:23 16.00 -13.09 C:19 16.59 -8.17 O 20.31 -14.72 O 12.86 -11.86 O 14.60 -13.09 C:34 14.07 -9.67 C:41 15.32 -8.94 C:42 17.86 -8.94 C:23 19.12 -9.67 O 18.17 -13.34 C:178 19.60 -13.44 C:212 14.07 -11.15 C:41 20.21 -12.19 C:77 15.32 -11.89 C:37 16.59 -9.67 C:53 19.12 -11.15 C:79 17.86 -11.89 C:57 16.59 -11.15 20 1 -2 21 2 -1 22 3 -2 17 4 -2 18 5 -2 19 6 -1 7 15 2 8 16 2 18 9 -1 10 11 1 10 16 1 11 19 1 12 13 1 12 19 1 13 20 1 14 15 1 14 21 1 15 17 1 16 18 1 17 20 1 18 22 1 19 22 1 20 21 1 21 22 1', 'C15H22O4', 266.182, 'C', 'npr08_499_9', 4865, '', '', '1', 55, NULL, NULL),
(19392, '', '3β,4β-dihydroxy-1,2,5α,6β,11β-H-eudesman-6,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:7]23[CH2:8][CH2:9][C@@:10]1([CH3:14])[CH2:1][CH2:2][C@H:3](O)[C@:4]([CH3:15])(O)[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C@H:11]3[CH3:13]', '[H][C@@]23CC[C@@]1(C)CC[C@H](O)[C@](C)(O)[C@]1([H])[C@@]2([H])OC(=O)[C@H]3C', '[H][C@@:46]23[CH2:24][CH2:34][C@@:36]1([CH3:30])[CH2:37][CH2:22][C@H:82](O)[C@:81]([CH3:27])(O)[C@:48]1([H])[C@@:82]2([H])O[C:179](=O)[C@H:42]3[CH3:13]', '22 24 H 19.12 -12.23 H 17.86 -10.89 H 16.59 -12.19 C:13 21.60 -12.01 C:14 16.59 -8.17 C:15 16.00 -13.09 O 20.31 -14.72 O 12.86 -11.86 O 14.60 -13.09 C:2 14.07 -9.67 C:1 15.32 -8.94 C:9 17.86 -8.94 C:8 19.12 -9.67 O 18.17 -13.34 C:12 19.60 -13.44 C:11 20.21 -12.19 C:3 14.07 -11.15 C:10 16.59 -9.67 C:4 15.32 -11.89 C:7 19.12 -11.15 C:6 17.86 -11.89 C:5 16.59 -11.15 20 1 -2 21 2 -1 22 3 -2 16 4 -2 18 5 -1 19 6 -2 7 15 2 17 8 -1 19 9 -1 10 11 1 10 17 1 11 18 1 12 13 1 12 18 1 13 20 1 14 15 1 14 21 1 15 16 1 16 20 1 17 19 1 18 22 1 19 22 1 20 21 1 21 22 1', '22 24 H 19.12 -12.23 H 17.86 -10.89 H 16.59 -12.19 C 21.60 -12.01 C 16.59 -8.17 C 16.00 -13.09 O 20.31 -14.72 O 12.86 -11.86 O 14.60 -13.09 C 14.07 -9.67 C 15.32 -8.94 C 17.86 -8.94 C 19.12 -9.67 O 18.17 -13.34 C 19.60 -13.44 C 20.21 -12.19 C 14.07 -11.15 C 16.59 -9.67 C 15.32 -11.89 C 19.12 -11.15 C 17.86 -11.89 C 16.59 -11.15 20 1 -2 21 2 -1 22 3 -2 16 4 -2 18 5 -1 19 6 -2 7 15 2 17 8 -1 19 9 -1 10 11 1 10 17 1 11 18 1 12 13 1 12 18 1 13 20 1 14 15 1 14 21 1 15 16 1 16 20 1 17 19 1 18 22 1 19 22 1 20 21 1 21 22 1', '22 24 H 19.12 -12.23 H 17.86 -10.89 H 16.59 -12.19 C:13 21.60 -12.01 C:30 16.59 -8.17 C:27 16.00 -13.09 O 20.31 -14.72 O 12.86 -11.86 O 14.60 -13.09 C:22 14.07 -9.67 C:37 15.32 -8.94 C:34 17.86 -8.94 C:24 19.12 -9.67 O 18.17 -13.34 C:179 19.60 -13.44 C:42 20.21 -12.19 C:82 14.07 -11.15 C:36 16.59 -9.67 C:81 15.32 -11.89 C:46 19.12 -11.15 C:82 17.86 -11.89 C:48 16.59 -11.15 20 1 -2 21 2 -1 22 3 -2 16 4 -2 18 5 -1 19 6 -2 7 15 2 17 8 -1 19 9 -1 10 11 1 10 17 1 11 18 1 12 13 1 12 18 1 13 20 1 14 15 1 14 21 1 15 16 1 16 20 1 17 19 1 18 22 1 19 22 1 20 21 1 21 22 1', 'C15H24O4', 268.182, 'C', 'npr08_499_11', 4865, '', '', '1', 55, NULL, NULL),
(19393, '', '3α,11β-dihydroxy-1,2,4β,5α,6β-H-eudesman-6,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:7]23[CH2:8][CH2:9][C@@:10]1([CH3:14])[CH2:1][CH2:2][C@@H:3](O)[C@@H:4]([CH3:15])[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C@:11]3([CH3:13])O', '[H][C@@]23CC[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])[C@@]2([H])OC(=O)[C@]3(C)O', '[H][C@@:56]23[CH2:23][CH2:43][C@@:38]1([CH3:20])[CH2:39][CH2:26][C@@H:77](O)[C@@H:41]([CH3:13])[C@:53]1([H])[C@@:81]2([H])O[C:178](=O)[C@:75]3([CH3:18])O', '22 24 H 19.19 -12.21 H 17.93 -10.87 H 16.66 -12.17 C:15 15.38 -13.27 C:13 21.40 -11.32 C:14 16.66 -8.15 O 20.38 -14.69 O 12.95 -11.84 O 21.57 -12.71 C:2 14.15 -9.65 C:1 15.38 -8.92 C:9 17.93 -8.92 C:8 19.19 -9.65 O 18.24 -13.32 C:12 19.67 -13.42 C:4 15.38 -11.87 C:3 14.15 -11.13 C:11 20.28 -12.17 C:10 16.66 -9.65 C:7 19.19 -11.13 C:6 17.93 -11.87 C:5 16.66 -11.13 20 1 -2 21 2 -1 22 3 -2 16 4 -2 18 5 -2 19 6 -1 7 15 2 17 8 -2 18 9 -1 10 11 1 10 17 1 11 19 1 12 13 1 12 19 1 13 20 1 14 15 1 14 21 1 15 18 1 16 17 1 16 22 1 18 20 1 19 22 1 20 21 1 21 22 1', '22 24 H 19.19 -12.21 H 17.93 -10.87 H 16.66 -12.17 C 15.38 -13.27 C 21.40 -11.32 C 16.66 -8.15 O 20.38 -14.69 O 12.95 -11.84 O 21.57 -12.71 C 14.15 -9.65 C 15.38 -8.92 C 17.93 -8.92 C 19.19 -9.65 O 18.24 -13.32 C 19.67 -13.42 C 15.38 -11.87 C 14.15 -11.13 C 20.28 -12.17 C 16.66 -9.65 C 19.19 -11.13 C 17.93 -11.87 C 16.66 -11.13 20 1 -2 21 2 -1 22 3 -2 16 4 -2 18 5 -2 19 6 -1 7 15 2 17 8 -2 18 9 -1 10 11 1 10 17 1 11 19 1 12 13 1 12 19 1 13 20 1 14 15 1 14 21 1 15 18 1 16 17 1 16 22 1 18 20 1 19 22 1 20 21 1 21 22 1', '22 24 H 19.19 -12.21 H 17.93 -10.87 H 16.66 -12.17 C:13 15.38 -13.27 C:18 21.40 -11.32 C:20 16.66 -8.15 O 20.38 -14.69 O 12.95 -11.84 O 21.57 -12.71 C:26 14.15 -9.65 C:39 15.38 -8.92 C:43 17.93 -8.92 C:23 19.19 -9.65 O 18.24 -13.32 C:178 19.67 -13.42 C:41 15.38 -11.87 C:77 14.15 -11.13 C:75 20.28 -12.17 C:38 16.66 -9.65 C:56 19.19 -11.13 C:81 17.93 -11.87 C:53 16.66 -11.13 20 1 -2 21 2 -1 22 3 -2 16 4 -2 18 5 -2 19 6 -1 7 15 2 17 8 -2 18 9 -1 10 11 1 10 17 1 11 19 1 12 13 1 12 19 1 13 20 1 14 15 1 14 21 1 15 18 1 16 17 1 16 22 1 18 20 1 19 22 1 20 21 1 21 22 1', 'C15H24O4', 268.182, 'C', 'npr08_499_12', 4865, '', '', '1', 55, NULL, NULL),
(19394, 'lyratol A', '', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@:5]12[CH2:6][C@@H:7]([C:11]([CH3:13])([CH3:12])O)[CH2:8][C@@H:9](O)[C@:10]1([CH3:14])[CH:1]=[CH:2][C:3](=O)[C@H:4]2[CH3:15]', '[H][C@]12C[C@@H](C(C)(C)O)C[C@@H](O)[C@]1(C)C=CC(=O)[C@H]2C', '[H][C@:47]12[CH2:24][C@@H:47]([C:72]([CH3:27])([CH3:27])O)[CH2:31][C@@H:74](O)[C@:41]1([CH3:11])[CH:156]=[CH:127][C:202](=O)[C@H:42]2[CH3:12]', '19 20 H 16.60 -13.15 C:15 15.38 -14.27 C:13 21.52 -12.15 C:12 20.32 -14.27 C:14 16.60 -9.28 O 12.93 -12.86 O 17.83 -8.59 O 21.52 -13.55 C:2 14.14 -10.72 C:1 15.38 -10.00 C:8 19.09 -10.72 C:6 17.83 -12.86 C:3 14.14 -12.15 C:4 15.38 -12.85 C:9 17.83 -10.00 C:7 19.09 -12.15 C:11 20.32 -12.86 C:5 16.60 -12.15 C:10 16.60 -10.72 18 1 -1 14 2 -2 3 17 1 4 17 1 19 5 -2 6 13 2 15 7 -2 8 17 1 9 10 2 9 13 1 10 19 1 11 15 1 11 16 1 12 16 1 12 18 1 13 14 1 14 18 1 15 19 1 16 17 -2 18 19 1', '19 20 H 16.60 -13.15 C 15.38 -14.27 C 21.52 -12.15 C 20.32 -14.27 C 16.60 -9.28 O 12.93 -12.86 O 17.83 -8.59 O 21.52 -13.55 C 14.14 -10.72 C 15.38 -10.00 C 19.09 -10.72 C 17.83 -12.86 C 14.14 -12.15 C 15.38 -12.85 C 17.83 -10.00 C 19.09 -12.15 C 20.32 -12.86 C 16.60 -12.15 C 16.60 -10.72 18 1 -1 14 2 -2 3 17 1 4 17 1 19 5 -2 6 13 2 15 7 -2 8 17 1 9 10 2 9 13 1 10 19 1 11 15 1 11 16 1 12 16 1 12 18 1 13 14 1 14 18 1 15 19 1 16 17 -2 18 19 1', '19 20 H 16.60 -13.15 C:12 15.38 -14.27 C:27 21.52 -12.15 C:27 20.32 -14.27 C:11 16.60 -9.28 O 12.93 -12.86 O 17.83 -8.59 O 21.52 -13.55 C:127 14.14 -10.72 C:156 15.38 -10.00 C:31 19.09 -10.72 C:24 17.83 -12.86 C:202 14.14 -12.15 C:42 15.38 -12.85 C:74 17.83 -10.00 C:47 19.09 -12.15 C:72 20.32 -12.86 C:47 16.60 -12.15 C:41 16.60 -10.72 18 1 -1 14 2 -2 3 17 1 4 17 1 19 5 -2 6 13 2 15 7 -2 8 17 1 9 10 2 9 13 1 10 19 1 11 15 1 11 16 1 12 16 1 12 18 1 13 14 1 14 18 1 15 19 1 16 17 -2 18 19 1', 'C15H24O3', 252.167, 'C', 'npr09_1196_1', 4866, '', '', '1', 55, NULL, NULL),
(19395, 'lyratol B', '', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[CH3:15][C:4]1=[CH:3][CH2:2][C@H:1](O)[C@@:10]2([CH3:14])[CH2:9][CH2:8][C@H:7]([C:11]([CH3:13])(O)[CH2:12]O)[CH:6]=[C:5]12', 'CC1=CC[C@H](O)[C@@]2(C)CC[C@H](C(C)(O)CO)C=C12', '[CH3:20][C:132]1=[CH:122][CH2:32][C@H:76](O)[C@@:38]2([CH3:16])[CH2:34][CH2:19][C@H:44]([C:75]([CH3:22])(O)[CH2:68]O)[CH:122]=[C:143]12', '18 19 C:15 14.23 -14.19 C:13 19.11 -14.19 C:14 15.43 -9.27 O 21.49 -12.80 O 14.23 -8.60 O 20.29 -13.49 C:3 13.01 -12.10 C:6 16.64 -12.80 C:12 20.29 -12.10 C:2 13.01 -10.70 C:8 17.89 -10.70 C:9 16.64 -9.98 C:4 14.23 -12.80 C:5 15.43 -12.10 C:1 14.23 -9.98 C:7 17.89 -12.10 C:11 19.11 -12.80 C:10 15.43 -10.70 1 13 1 2 17 1 18 3 -2 4 9 1 15 5 -2 6 17 1 7 10 1 7 13 2 8 14 2 8 16 1 9 17 1 10 15 1 11 12 1 11 16 1 12 18 1 13 14 1 14 18 1 15 18 1 16 17 -2', '18 19 C 14.23 -14.19 C 19.11 -14.19 C 15.43 -9.27 O 21.49 -12.80 O 14.23 -8.60 O 20.29 -13.49 C 13.01 -12.10 C 16.64 -12.80 C 20.29 -12.10 C 13.01 -10.70 C 17.89 -10.70 C 16.64 -9.98 C 14.23 -12.80 C 15.43 -12.10 C 14.23 -9.98 C 17.89 -12.10 C 19.11 -12.80 C 15.43 -10.70 1 13 1 2 17 1 18 3 -2 4 9 1 15 5 -2 6 17 1 7 10 1 7 13 2 8 14 2 8 16 1 9 17 1 10 15 1 11 12 1 11 16 1 12 18 1 13 14 1 14 18 1 15 18 1 16 17 -2', '18 19 C:20 14.23 -14.19 C:22 19.11 -14.19 C:16 15.43 -9.27 O 21.49 -12.80 O 14.23 -8.60 O 20.29 -13.49 C:122 13.01 -12.10 C:122 16.64 -12.80 C:68 20.29 -12.10 C:32 13.01 -10.70 C:19 17.89 -10.70 C:34 16.64 -9.98 C:132 14.23 -12.80 C:143 15.43 -12.10 C:76 14.23 -9.98 C:44 17.89 -12.10 C:75 19.11 -12.80 C:38 15.43 -10.70 1 13 1 2 17 1 18 3 -2 4 9 1 15 5 -2 6 17 1 7 10 1 7 13 2 8 14 2 8 16 1 9 17 1 10 15 1 11 12 1 11 16 1 12 18 1 13 14 1 14 18 1 15 18 1 16 17 -2', 'C15H24O3', 252.159, 'C', 'npr09_1196_2', 4866, '', '', '1', 55, NULL, NULL),
(19396, '', '1α,2α,6β,13-tetraacetoxy-8α,9β-difuran-carboxyloxy-4β-hydroxy-β-dihydroagarofuran', 'Terpenoids', 'Sesquiterpenoids', 'Agarofurans', '[H][C@:7]45[C@@H:8](O[C:8001](=O)[c:8002]1[cH:8003][cH:8004]o[cH:8005]1)[C@H:9](O[C:9001](=O)[c:9002]2[cH:9003][cH:9004]o[cH:9005]2)[C@:10]3([CH2:14]O[C:14001]([CH3:14002])=O)[C@@H:1](O[C:1001]([CH3:1002])=O)[C@@H:2](O[C:2001]([CH3:2002])=O)[CH2:3][C@:4]([CH3:15])(O)[C@@:5]3(O[C@@:11]4([CH3:13])[CH3:12])[C@@H:6]5O[C:6001]([CH3:6002])=O', '[H][C@]45[C@@H](OC(=O)c1ccoc1)[C@H](OC(=O)c2ccoc2)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@](C)(O)[C@@]3(O[C@@]4(C)C)[C@@H]5OC(C)=O', '[H][C@:54]45[C@@H:70](O[C:160](=O)[c:110]1[cH:118][cH:144]o[cH:149]1)[C@H:72](O[C:160](=O)[c:110]2[cH:118][cH:144]o[cH:149]2)[C@:54]3([CH2:65]O[C:170]([CH3:21])=O)[C@@H:75](O[C:169]([CH3:20])=O)[C@@H:68](O[C:170]([CH3:21])=O)[CH2:42][C@:70]([CH3:24])(O)[C@@:91]3(O[C@@:83]4([CH3:29])[CH3:25])[C@@H:76]5O[C:170]([CH3:21])=O', '50 54 H 19.10 -13.26 C:14002 17.34 -6.16 C:2002 10.03 -10.48 C:1002 13.68 -7.01 C:6002 18.48 -16.78 C:13 18.57 -15.32 C:12 19.50 -14.30 C:15 15.62 -14.45 O 14.89 -6.08 O 11.21 -12.60 O 12.50 -9.14 O 16.07 -16.78 O 20.89 -12.60 O 18.10 -7.07 O 14.22 -14.48 C:8004 23.83 -9.07 C:9004 22.03 -7.67 C:8003 22.44 -9.22 C:9003 20.69 -7.26 C:8005 23.39 -11.28 C:9005 20.72 -9.52 C:14 16.07 -9.59 C:3 13.68 -12.60 O 16.07 -8.21 O 12.45 -10.53 O 14.89 -9.11 O 17.27 -14.75 O 19.68 -10.48 O 17.27 -9.11 O 16.27 -14.02 O 24.42 -10.33 O 22.03 -9.07 C:14001 16.07 -6.80 C:2001 11.21 -11.21 C:1001 13.68 -8.42 C:6001 17.27 -16.12 C:8001 20.89 -11.18 C:9001 18.48 -8.42 C:8002 22.17 -10.59 C:9002 19.88 -8.42 C:2 13.68 -11.21 C:1 14.89 -10.53 C:8 18.48 -11.21 C:9 17.27 -10.53 C:6 17.27 -13.26 C:11 18.17 -14.02 C:4 14.89 -13.26 C:7 18.48 -12.60 C:10 16.07 -11.21 C:5 16.07 -12.60 48 1 -2 2 33 1 3 34 1 4 35 1 5 36 1 46 6 -1 46 7 -2 47 8 -2 9 33 2 10 34 2 11 35 2 12 36 2 13 37 2 14 38 2 47 15 -1 16 18 2 16 31 1 17 19 2 17 32 1 18 39 1 19 40 1 20 31 1 20 39 2 21 32 1 21 40 2 22 24 1 49 22 -2 23 41 1 23 47 1 24 33 1 25 34 1 41 25 -2 26 35 1 42 26 -2 27 36 1 45 27 -1 28 37 1 43 28 -2 29 38 1 44 29 -1 30 46 1 50 30 -1 37 39 1 38 40 1 41 42 1 42 49 1 43 44 1 43 48 1 44 49 1 45 48 1 45 50 1 46 48 1 47 50 1 49 50 1', '50 54 H 19.10 -13.26 C 17.34 -6.16 C 10.03 -10.48 C 13.68 -7.01 C 18.48 -16.78 C 18.57 -15.32 C 19.50 -14.30 C 15.62 -14.45 O 14.89 -6.08 O 11.21 -12.60 O 12.50 -9.14 O 16.07 -16.78 O 20.89 -12.60 O 18.10 -7.07 O 14.22 -14.48 C 23.83 -9.07 C 22.03 -7.67 C 22.44 -9.22 C 20.69 -7.26 C 23.39 -11.28 C 20.72 -9.52 C 16.07 -9.59 C 13.68 -12.60 O 16.07 -8.21 O 12.45 -10.53 O 14.89 -9.11 O 17.27 -14.75 O 19.68 -10.48 O 17.27 -9.11 O 16.27 -14.02 O 24.42 -10.33 O 22.03 -9.07 C 16.07 -6.80 C 11.21 -11.21 C 13.68 -8.42 C 17.27 -16.12 C 20.89 -11.18 C 18.48 -8.42 C 22.17 -10.59 C 19.88 -8.42 C 13.68 -11.21 C 14.89 -10.53 C 18.48 -11.21 C 17.27 -10.53 C 17.27 -13.26 C 18.17 -14.02 C 14.89 -13.26 C 18.48 -12.60 C 16.07 -11.21 C 16.07 -12.60 48 1 -2 2 33 1 3 34 1 4 35 1 5 36 1 46 6 -1 46 7 -2 47 8 -2 9 33 2 10 34 2 11 35 2 12 36 2 13 37 2 14 38 2 47 15 -1 16 18 2 16 31 1 17 19 2 17 32 1 18 39 1 19 40 1 20 31 1 20 39 2 21 32 1 21 40 2 22 24 1 49 22 -2 23 41 1 23 47 1 24 33 1 25 34 1 41 25 -2 26 35 1 42 26 -2 27 36 1 45 27 -1 28 37 1 43 28 -2 29 38 1 44 29 -1 30 46 1 50 30 -1 37 39 1 38 40 1 41 42 1 42 49 1 43 44 1 43 48 1 44 49 1 45 48 1 45 50 1 46 48 1 47 50 1 49 50 1', '50 54 H 19.10 -13.26 C:21 17.34 -6.16 C:21 10.03 -10.48 C:20 13.68 -7.01 C:21 18.48 -16.78 C:29 18.57 -15.32 C:25 19.50 -14.30 C:24 15.62 -14.45 O 14.89 -6.08 O 11.21 -12.60 O 12.50 -9.14 O 16.07 -16.78 O 20.89 -12.60 O 18.10 -7.07 O 14.22 -14.48 C:144 23.83 -9.07 C:144 22.03 -7.67 C:118 22.44 -9.22 C:118 20.69 -7.26 C:149 23.39 -11.28 C:149 20.72 -9.52 C:65 16.07 -9.59 C:42 13.68 -12.60 O 16.07 -8.21 O 12.45 -10.53 O 14.89 -9.11 O 17.27 -14.75 O 19.68 -10.48 O 17.27 -9.11 O 16.27 -14.02 O 24.42 -10.33 O 22.03 -9.07 C:170 16.07 -6.80 C:170 11.21 -11.21 C:169 13.68 -8.42 C:170 17.27 -16.12 C:160 20.89 -11.18 C:160 18.48 -8.42 C:110 22.17 -10.59 C:110 19.88 -8.42 C:68 13.68 -11.21 C:75 14.89 -10.53 C:70 18.48 -11.21 C:72 17.27 -10.53 C:76 17.27 -13.26 C:83 18.17 -14.02 C:70 14.89 -13.26 C:54 18.48 -12.60 C:54 16.07 -11.21 C:91 16.07 -12.60 48 1 -2 2 33 1 3 34 1 4 35 1 5 36 1 46 6 -1 46 7 -2 47 8 -2 9 33 2 10 34 2 11 35 2 12 36 2 13 37 2 14 38 2 47 15 -1 16 18 2 16 31 1 17 19 2 17 32 1 18 39 1 19 40 1 20 31 1 20 39 2 21 32 1 21 40 2 22 24 1 49 22 -2 23 41 1 23 47 1 24 33 1 25 34 1 41 25 -2 26 35 1 42 26 -2 27 36 1 45 27 -1 28 37 1 43 28 -2 29 38 1 44 29 -1 30 46 1 50 30 -1 37 39 1 38 40 1 41 42 1 42 49 1 43 44 1 43 48 1 44 49 1 45 48 1 45 50 1 46 48 1 47 50 1 49 50 1', 'C33H38O16', 690.351, 'C', 'npr09_1402_1', 4867, '', '', '1', 55, NULL, NULL),
(19397, '', '1α,2α,8β,13-tetraacetoxy-9α-benzoyloxy-4β,6β-dihydroxy-β-dihydroagaro-furan', 'Terpenoids', 'Sesquiterpenoids', 'Agarofurans', '[H][C@@:7]14[C@@H:6](O)[C@:5]2(O[C@@:11]1([CH3:13])[CH3:12])[C@@:4]([CH3:15])(O)[CH2:3][C@H:2](O[C:2001]([CH3:2002])=O)[C@H:1](O[C:1001]([CH3:1002])=O)[C@@:10]2([CH2:14]O[C:14001]([CH3:14002])=O)[C@H:9](O[C:9001](=O)[c:9002]3[cH:9007][cH:9006][cH:9005][cH:9004][cH:9003]3)[C@H:8]4O[C:8001]([CH3:8002])=O', '[H][C@@]14[C@@H](O)[C@]2(O[C@@]1(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]4OC(C)=O', '[H][C@@:53]14[C@@H:77](O)[C@:91]2(O[C@@:84]1([CH3:30])[CH3:26])[C@@:72]([CH3:24])(O)[CH2:41][C@H:67](O[C:169]([CH3:21])=O)[C@H:75](O[C:169]([CH3:20])=O)[C@@:51]2([CH2:61]O[C:170]([CH3:21])=O)[C@H:75](O[C:166](=O)[c:129]3[cH:129][cH:133][cH:129][cH:133][cH:129]3)[C@H:74]4O[C:170]([CH3:21])=O', '44 47 H 19.97 -13.97 C:14002 18.23 -6.88 C:2002 10.91 -11.19 C:1002 14.56 -7.73 C:8002 23.04 -11.30 C:13 19.44 -16.03 C:12 20.37 -15.01 C:15 16.50 -15.16 O 15.77 -6.80 O 12.09 -13.31 O 13.38 -9.85 O 21.76 -13.31 O 18.95 -7.80 O 18.16 -15.46 O 15.10 -15.19 C:9005 23.55 -9.11 C:9006 22.86 -10.30 C:9004 22.86 -7.90 C:9007 21.46 -10.30 C:9003 21.46 -7.90 C:14 16.96 -10.30 C:3 14.56 -13.31 O 16.96 -8.92 O 13.33 -11.24 O 15.77 -9.82 O 20.55 -11.19 O 18.16 -9.82 O 17.16 -14.73 C:14001 16.96 -7.51 C:2001 12.09 -11.92 C:1001 14.56 -9.13 C:8001 21.76 -11.89 C:9001 19.35 -9.13 C:9002 20.75 -9.11 C:2 14.56 -11.92 C:6 18.16 -13.97 C:1 15.77 -11.24 C:8 19.35 -11.92 C:9 18.16 -11.24 C:11 19.05 -14.73 C:4 15.77 -13.97 C:7 19.35 -13.31 C:10 16.96 -11.92 C:5 16.96 -13.31 42 1 -2 2 29 1 3 30 1 4 31 1 5 32 1 40 6 -1 40 7 -2 41 8 -2 9 29 2 10 30 2 11 31 2 12 32 2 13 33 2 36 14 -1 41 15 -1 16 17 1 16 18 2 17 19 2 18 20 1 19 34 1 20 34 2 21 23 1 43 21 -2 22 35 1 22 41 1 23 29 1 24 30 1 35 24 -2 25 31 1 37 25 -2 26 32 1 38 26 -1 27 33 1 39 27 -2 28 40 1 44 28 -1 33 34 1 35 37 1 36 42 1 36 44 1 37 43 1 38 39 1 38 42 1 39 43 1 40 42 1 41 44 1 43 44 1', '44 47 H 19.97 -13.97 C 18.23 -6.88 C 10.91 -11.19 C 14.56 -7.73 C 23.04 -11.30 C 19.44 -16.03 C 20.37 -15.01 C 16.50 -15.16 O 15.77 -6.80 O 12.09 -13.31 O 13.38 -9.85 O 21.76 -13.31 O 18.95 -7.80 O 18.16 -15.46 O 15.10 -15.19 C 23.55 -9.11 C 22.86 -10.30 C 22.86 -7.90 C 21.46 -10.30 C 21.46 -7.90 C 16.96 -10.30 C 14.56 -13.31 O 16.96 -8.92 O 13.33 -11.24 O 15.77 -9.82 O 20.55 -11.19 O 18.16 -9.82 O 17.16 -14.73 C 16.96 -7.51 C 12.09 -11.92 C 14.56 -9.13 C 21.76 -11.89 C 19.35 -9.13 C 20.75 -9.11 C 14.56 -11.92 C 18.16 -13.97 C 15.77 -11.24 C 19.35 -11.92 C 18.16 -11.24 C 19.05 -14.73 C 15.77 -13.97 C 19.35 -13.31 C 16.96 -11.92 C 16.96 -13.31 42 1 -2 2 29 1 3 30 1 4 31 1 5 32 1 40 6 -1 40 7 -2 41 8 -2 9 29 2 10 30 2 11 31 2 12 32 2 13 33 2 36 14 -1 41 15 -1 16 17 1 16 18 2 17 19 2 18 20 1 19 34 1 20 34 2 21 23 1 43 21 -2 22 35 1 22 41 1 23 29 1 24 30 1 35 24 -2 25 31 1 37 25 -2 26 32 1 38 26 -1 27 33 1 39 27 -2 28 40 1 44 28 -1 33 34 1 35 37 1 36 42 1 36 44 1 37 43 1 38 39 1 38 42 1 39 43 1 40 42 1 41 44 1 43 44 1', '44 47 H 19.97 -13.97 C:21 18.23 -6.88 C:21 10.91 -11.19 C:20 14.56 -7.73 C:21 23.04 -11.30 C:30 19.44 -16.03 C:26 20.37 -15.01 C:24 16.50 -15.16 O 15.77 -6.80 O 12.09 -13.31 O 13.38 -9.85 O 21.76 -13.31 O 18.95 -7.80 O 18.16 -15.46 O 15.10 -15.19 C:129 23.55 -9.11 C:133 22.86 -10.30 C:133 22.86 -7.90 C:129 21.46 -10.30 C:129 21.46 -7.90 C:61 16.96 -10.30 C:41 14.56 -13.31 O 16.96 -8.92 O 13.33 -11.24 O 15.77 -9.82 O 20.55 -11.19 O 18.16 -9.82 O 17.16 -14.73 C:170 16.96 -7.51 C:169 12.09 -11.92 C:169 14.56 -9.13 C:170 21.76 -11.89 C:166 19.35 -9.13 C:129 20.75 -9.11 C:67 14.56 -11.92 C:77 18.16 -13.97 C:75 15.77 -11.24 C:74 19.35 -11.92 C:75 18.16 -11.24 C:84 19.05 -14.73 C:72 15.77 -13.97 C:53 19.35 -13.31 C:51 16.96 -11.92 C:91 16.96 -13.31 42 1 -2 2 29 1 3 30 1 4 31 1 5 32 1 40 6 -1 40 7 -2 41 8 -2 9 29 2 10 30 2 11 31 2 12 32 2 13 33 2 36 14 -1 41 15 -1 16 17 1 16 18 2 17 19 2 18 20 1 19 34 1 20 34 2 21 23 1 43 21 -2 22 35 1 22 41 1 23 29 1 24 30 1 35 24 -2 25 31 1 37 25 -2 26 32 1 38 26 -1 27 33 1 39 27 -2 28 40 1 44 28 -1 33 34 1 35 37 1 36 42 1 36 44 1 37 43 1 38 39 1 38 42 1 39 43 1 40 42 1 41 44 1 43 44 1', 'C30H38O13', 606.321, 'C', 'npr09_1402_2', 4867, '', '', '1', 55, NULL, NULL),
(19398, '', '1α,2α,6β,8α-tetraacetoxy-9β-furancarboxyloxy-13-nicotinoyloxy-4β- hydroxy-β-dihydroagarofuran', 'Terpenoids', 'Sesquiterpenoids', 'Agarofurans', '[H][C@:7]45[C@@H:8](O[C:8001]([CH3:8002])=O)[C@H:9](O[C:9001](=O)[c:9002]1[cH:9003][cH:9004]o[cH:9005]1)[C@:10]3([CH2:14]O[C:14001](=O)[c:14002]2[cH:14006][cH:14005][cH:14004]n[cH:14003]2)[C@@H:1](O[C:1001]([CH3:1002])=O)[C@@H:2](O[C:2001]([CH3:2002])=O)[CH2:3][C@:4]([CH3:15])(O)[C@@:5]3(O[C@:11]4([CH3:12])[CH3:13])[C@@H:6]5O[C:6001]([CH3:6002])=O', '[H][C@]45[C@@H](OC(C)=O)[C@H](OC(=O)c1ccoc1)[C@]3(COC(=O)c2cccnc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@](C)(O)[C@@]3(O[C@]4(C)C)[C@@H]5OC(C)=O', '[H][C@:54]45[C@@H:70](O[C:170]([CH3:21])=O)[C@H:72](O[C:161](=O)[c:110]1[cH:118][cH:144]o[cH:149]1)[C@:54]3([CH2:66]O[C:164](=O)[c:126]2[cH:137][cH:123][cH:154]n[cH:151]2)[C@@H:75](O[C:169]([CH3:20])=O)[C@@H:68](O[C:170]([CH3:21])=O)[CH2:42][C@:70]([CH3:24])(O)[C@@:91]3(O[C@:83]4([CH3:25])[CH3:29])[C@@H:78]5O[C:170]([CH3:22])=O', '51 55 H 20.26 -14.25 C:2002 11.16 -11.44 C:1002 14.84 -7.97 C:8002 23.34 -11.56 C:6002 19.64 -17.77 C:12 20.66 -15.29 C:13 19.73 -16.30 C:15 16.78 -15.44 O 12.36 -13.59 O 13.66 -10.11 O 22.06 -13.59 O 17.24 -17.77 O 16.05 -7.04 O 19.26 -8.23 O 15.38 -15.47 C:14005 20.93 -7.18 C:14004 20.93 -5.78 C:9004 23.20 -8.63 C:14006 19.70 -7.85 C:9003 21.86 -8.23 C:14003 18.51 -5.72 C:9005 21.89 -10.49 C:14 17.24 -10.56 C:3 14.84 -13.59 N 19.76 -5.05 O 17.24 -9.18 O 13.61 -11.50 O 16.05 -10.08 O 20.84 -11.44 O 18.44 -10.08 O 18.44 -15.74 O 17.44 -15.01 O 23.20 -10.04 C:2001 12.36 -12.19 C:1001 14.84 -9.39 C:8001 22.06 -12.16 C:6001 18.44 -17.11 C:14001 17.24 -7.76 C:9001 19.64 -9.39 C:14002 18.51 -7.12 C:9002 21.04 -9.39 C:2 14.84 -12.19 C:1 16.05 -11.50 C:8 19.64 -12.19 C:9 18.44 -11.50 C:6 18.44 -14.25 C:11 19.33 -15.01 C:4 16.05 -14.25 C:7 19.64 -13.59 C:10 17.24 -12.19 C:5 17.24 -13.59 49 1 -2 2 34 1 3 35 1 4 36 1 5 37 1 47 6 -2 47 7 -1 48 8 -2 9 34 2 10 35 2 11 36 2 12 37 2 13 38 2 14 39 2 48 15 -1 16 17 2 16 19 1 17 25 1 18 20 2 18 33 1 19 40 2 20 41 1 21 25 2 21 40 1 22 33 1 22 41 2 23 26 1 50 23 -2 24 42 1 24 48 1 26 38 1 27 34 1 42 27 -2 28 35 1 43 28 -2 29 36 1 44 29 -2 30 39 1 45 30 -1 31 37 1 46 31 -1 32 47 1 51 32 -1 38 40 1 39 41 1 42 43 1 43 50 1 44 45 1 44 49 1 45 50 1 46 49 1 46 51 1 47 49 1 48 51 1 50 51 1', '51 55 H 20.26 -14.25 C 11.16 -11.44 C 14.84 -7.97 C 23.34 -11.56 C 19.64 -17.77 C 20.66 -15.29 C 19.73 -16.30 C 16.78 -15.44 O 12.36 -13.59 O 13.66 -10.11 O 22.06 -13.59 O 17.24 -17.77 O 16.05 -7.04 O 19.26 -8.23 O 15.38 -15.47 C 20.93 -7.18 C 20.93 -5.78 C 23.20 -8.63 C 19.70 -7.85 C 21.86 -8.23 C 18.51 -5.72 C 21.89 -10.49 C 17.24 -10.56 C 14.84 -13.59 N 19.76 -5.05 O 17.24 -9.18 O 13.61 -11.50 O 16.05 -10.08 O 20.84 -11.44 O 18.44 -10.08 O 18.44 -15.74 O 17.44 -15.01 O 23.20 -10.04 C 12.36 -12.19 C 14.84 -9.39 C 22.06 -12.16 C 18.44 -17.11 C 17.24 -7.76 C 19.64 -9.39 C 18.51 -7.12 C 21.04 -9.39 C 14.84 -12.19 C 16.05 -11.50 C 19.64 -12.19 C 18.44 -11.50 C 18.44 -14.25 C 19.33 -15.01 C 16.05 -14.25 C 19.64 -13.59 C 17.24 -12.19 C 17.24 -13.59 49 1 -2 2 34 1 3 35 1 4 36 1 5 37 1 47 6 -2 47 7 -1 48 8 -2 9 34 2 10 35 2 11 36 2 12 37 2 13 38 2 14 39 2 48 15 -1 16 17 2 16 19 1 17 25 1 18 20 2 18 33 1 19 40 2 20 41 1 21 25 2 21 40 1 22 33 1 22 41 2 23 26 1 50 23 -2 24 42 1 24 48 1 26 38 1 27 34 1 42 27 -2 28 35 1 43 28 -2 29 36 1 44 29 -2 30 39 1 45 30 -1 31 37 1 46 31 -1 32 47 1 51 32 -1 38 40 1 39 41 1 42 43 1 43 50 1 44 45 1 44 49 1 45 50 1 46 49 1 46 51 1 47 49 1 48 51 1 50 51 1', '51 55 H 20.26 -14.25 C:21 11.16 -11.44 C:20 14.84 -7.97 C:21 23.34 -11.56 C:22 19.64 -17.77 C:25 20.66 -15.29 C:29 19.73 -16.30 C:24 16.78 -15.44 O 12.36 -13.59 O 13.66 -10.11 O 22.06 -13.59 O 17.24 -17.77 O 16.05 -7.04 O 19.26 -8.23 O 15.38 -15.47 C:123 20.93 -7.18 C:154 20.93 -5.78 C:144 23.20 -8.63 C:137 19.70 -7.85 C:118 21.86 -8.23 C:151 18.51 -5.72 C:149 21.89 -10.49 C:66 17.24 -10.56 C:42 14.84 -13.59 N 19.76 -5.05 O 17.24 -9.18 O 13.61 -11.50 O 16.05 -10.08 O 20.84 -11.44 O 18.44 -10.08 O 18.44 -15.74 O 17.44 -15.01 O 23.20 -10.04 C:170 12.36 -12.19 C:169 14.84 -9.39 C:170 22.06 -12.16 C:170 18.44 -17.11 C:164 17.24 -7.76 C:161 19.64 -9.39 C:126 18.51 -7.12 C:110 21.04 -9.39 C:68 14.84 -12.19 C:75 16.05 -11.50 C:70 19.64 -12.19 C:72 18.44 -11.50 C:78 18.44 -14.25 C:83 19.33 -15.01 C:70 16.05 -14.25 C:54 19.64 -13.59 C:54 17.24 -12.19 C:91 17.24 -13.59 49 1 -2 2 34 1 3 35 1 4 36 1 5 37 1 47 6 -2 47 7 -1 48 8 -2 9 34 2 10 35 2 11 36 2 12 37 2 13 38 2 14 39 2 48 15 -1 16 17 2 16 19 1 17 25 1 18 20 2 18 33 1 19 40 2 20 41 1 21 25 2 21 40 1 22 33 1 22 41 2 23 26 1 50 23 -2 24 42 1 24 48 1 26 38 1 27 34 1 42 27 -2 28 35 1 43 28 -2 29 36 1 44 29 -2 30 39 1 45 30 -1 31 37 1 46 31 -1 32 47 1 51 32 -1 38 40 1 39 41 1 42 43 1 43 50 1 44 45 1 44 49 1 45 50 1 46 49 1 46 51 1 47 49 1 48 51 1 50 51 1', 'C34H39NO15', 701.37, 'C', 'npr09_470_1', 4868, '', '', '1', 55, NULL, NULL),
(19399, '', '1α, 2α, 6β, 13-tetraacetoxy-8α-nicotinoyloxy-9α-furancarbonyloxy-4β-hydroxy-β-dihydroagarofuran', 'Terpenoids', 'Sesquiterpenoids', 'Agarofurans', '[H][C@:7]45[C@@H:8](O[C:8001](=O)[c:8002]1[cH:8006][cH:8005][cH:8004]n[cH:8003]1)[C@@H:9](O[C:9001](=O)[c:9002]2[cH:9003][cH:9004]o[cH:9005]2)[C@:10]3([CH2:14]O[C:14001]([CH3:14002])=O)[C@@H:1](O[C:1001]([CH3:1002])=O)[C@@H:2](O[C:2001]([CH3:2002])=O)[CH2:3][C@:4]([CH3:15])(O)[C@@:5]3(O[C@@:11]4([CH3:13])[CH3:12])[C@@H:6]5O[C:6001]([CH3:6002])=O', '[H][C@]45[C@@H](OC(=O)c1cccnc1)[C@@H](OC(=O)c2ccoc2)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@](C)(O)[C@@]3(O[C@@]4(C)C)[C@@H]5OC(C)=O', '[H][C@:54]45[C@@H:70](O[C:165](=O)[c:125]1[cH:137][cH:124][cH:154]n[cH:151]1)[C@@H:67](O[C:162](=O)[c:110]2[cH:118][cH:144]o[cH:149]2)[C@:54]3([CH2:66]O[C:170]([CH3:21])=O)[C@@H:70](O[C:169]([CH3:20])=O)[C@@H:68](O[C:169]([CH3:21])=O)[CH2:42][C@:70]([CH3:25])(O)[C@@:91]3(O[C@@:85]4([CH3:30])[CH3:26])[C@@H:76]5O[C:170]([CH3:21])=O', '51 55 H 20.31 -13.25 C:14002 18.54 -6.14 C:2002 11.25 -10.47 C:1002 14.89 -6.99 C:6002 19.68 -16.77 C:13 19.77 -15.30 C:12 20.71 -14.30 C:15 16.83 -14.45 O 16.10 -6.06 O 12.43 -12.60 O 13.72 -9.12 O 17.28 -16.77 O 23.30 -10.47 O 19.30 -7.05 O 15.42 -14.48 C:8005 23.30 -14.70 C:8004 22.10 -15.39 C:9004 23.23 -7.66 C:8006 23.30 -13.29 C:9003 21.90 -7.24 C:8003 20.89 -13.29 C:9005 21.93 -9.50 C:14 17.28 -9.57 C:3 14.89 -12.60 N 20.89 -14.70 O 17.28 -8.19 O 13.67 -10.52 O 16.10 -9.09 O 20.89 -10.47 O 18.47 -9.09 O 18.47 -14.75 O 17.48 -14.02 O 23.23 -9.06 C:14001 17.28 -6.78 C:2001 12.43 -11.21 C:1001 14.89 -8.40 C:6001 18.47 -16.11 C:8001 22.10 -11.18 C:9001 19.68 -8.40 C:8002 22.10 -12.60 C:9002 21.09 -8.40 C:2 14.89 -11.21 C:1 16.10 -10.52 C:8 19.68 -11.21 C:9 18.47 -10.52 C:6 18.47 -13.25 C:11 19.37 -14.02 C:4 16.10 -13.25 C:7 19.68 -12.60 C:10 17.28 -11.21 C:5 17.28 -12.60 49 1 -2 2 34 1 3 35 1 4 36 1 5 37 1 47 6 -1 47 7 -2 48 8 -2 9 34 2 10 35 2 11 36 2 12 37 2 13 38 2 14 39 2 48 15 -1 16 17 2 16 19 1 17 25 1 18 20 2 18 33 1 19 40 2 20 41 1 21 25 2 21 40 1 22 33 1 22 41 2 23 26 1 50 23 -2 24 42 1 24 48 1 26 34 1 27 35 1 42 27 -2 28 36 1 43 28 -2 29 38 1 44 29 -2 30 39 1 45 30 -2 31 37 1 46 31 -1 32 47 1 51 32 -1 38 40 1 39 41 1 42 43 1 43 50 1 44 45 1 44 49 1 45 50 1 46 49 1 46 51 1 47 49 1 48 51 1 50 51 1', '51 55 H 20.31 -13.25 C 18.54 -6.14 C 11.25 -10.47 C 14.89 -6.99 C 19.68 -16.77 C 19.77 -15.30 C 20.71 -14.30 C 16.83 -14.45 O 16.10 -6.06 O 12.43 -12.60 O 13.72 -9.12 O 17.28 -16.77 O 23.30 -10.47 O 19.30 -7.05 O 15.42 -14.48 C 23.30 -14.70 C 22.10 -15.39 C 23.23 -7.66 C 23.30 -13.29 C 21.90 -7.24 C 20.89 -13.29 C 21.93 -9.50 C 17.28 -9.57 C 14.89 -12.60 N 20.89 -14.70 O 17.28 -8.19 O 13.67 -10.52 O 16.10 -9.09 O 20.89 -10.47 O 18.47 -9.09 O 18.47 -14.75 O 17.48 -14.02 O 23.23 -9.06 C 17.28 -6.78 C 12.43 -11.21 C 14.89 -8.40 C 18.47 -16.11 C 22.10 -11.18 C 19.68 -8.40 C 22.10 -12.60 C 21.09 -8.40 C 14.89 -11.21 C 16.10 -10.52 C 19.68 -11.21 C 18.47 -10.52 C 18.47 -13.25 C 19.37 -14.02 C 16.10 -13.25 C 19.68 -12.60 C 17.28 -11.21 C 17.28 -12.60 49 1 -2 2 34 1 3 35 1 4 36 1 5 37 1 47 6 -1 47 7 -2 48 8 -2 9 34 2 10 35 2 11 36 2 12 37 2 13 38 2 14 39 2 48 15 -1 16 17 2 16 19 1 17 25 1 18 20 2 18 33 1 19 40 2 20 41 1 21 25 2 21 40 1 22 33 1 22 41 2 23 26 1 50 23 -2 24 42 1 24 48 1 26 34 1 27 35 1 42 27 -2 28 36 1 43 28 -2 29 38 1 44 29 -2 30 39 1 45 30 -2 31 37 1 46 31 -1 32 47 1 51 32 -1 38 40 1 39 41 1 42 43 1 43 50 1 44 45 1 44 49 1 45 50 1 46 49 1 46 51 1 47 49 1 48 51 1 50 51 1', '51 55 H 20.31 -13.25 C:21 18.54 -6.14 C:21 11.25 -10.47 C:20 14.89 -6.99 C:21 19.68 -16.77 C:30 19.77 -15.30 C:26 20.71 -14.30 C:25 16.83 -14.45 O 16.10 -6.06 O 12.43 -12.60 O 13.72 -9.12 O 17.28 -16.77 O 23.30 -10.47 O 19.30 -7.05 O 15.42 -14.48 C:124 23.30 -14.70 C:154 22.10 -15.39 C:144 23.23 -7.66 C:137 23.30 -13.29 C:118 21.90 -7.24 C:151 20.89 -13.29 C:149 21.93 -9.50 C:66 17.28 -9.57 C:42 14.89 -12.60 N 20.89 -14.70 O 17.28 -8.19 O 13.67 -10.52 O 16.10 -9.09 O 20.89 -10.47 O 18.47 -9.09 O 18.47 -14.75 O 17.48 -14.02 O 23.23 -9.06 C:170 17.28 -6.78 C:169 12.43 -11.21 C:169 14.89 -8.40 C:170 18.47 -16.11 C:165 22.10 -11.18 C:162 19.68 -8.40 C:125 22.10 -12.60 C:110 21.09 -8.40 C:68 14.89 -11.21 C:70 16.10 -10.52 C:70 19.68 -11.21 C:67 18.47 -10.52 C:76 18.47 -13.25 C:85 19.37 -14.02 C:70 16.10 -13.25 C:54 19.68 -12.60 C:54 17.28 -11.21 C:91 17.28 -12.60 49 1 -2 2 34 1 3 35 1 4 36 1 5 37 1 47 6 -1 47 7 -2 48 8 -2 9 34 2 10 35 2 11 36 2 12 37 2 13 38 2 14 39 2 48 15 -1 16 17 2 16 19 1 17 25 1 18 20 2 18 33 1 19 40 2 20 41 1 21 25 2 21 40 1 22 33 1 22 41 2 23 26 1 50 23 -2 24 42 1 24 48 1 26 34 1 27 35 1 42 27 -2 28 36 1 43 28 -2 29 38 1 44 29 -2 30 39 1 45 30 -2 31 37 1 46 31 -1 32 47 1 51 32 -1 38 40 1 39 41 1 42 43 1 43 50 1 44 45 1 44 49 1 45 50 1 46 49 1 46 51 1 47 49 1 48 51 1 50 51 1', 'C34H39NO15', 701.37, 'C', 'npr09_470_2', 4868, '', '', '1', 55, NULL, NULL),
(19400, '', '1α, 2α, 6β, 8β-tetraacetoxy-9α-benzoyloxy-13-nicotinoyloxy-4β-hydroxy-β-dihydroagarofurano', 'Terpenoids', 'Sesquiterpenoids', 'Agarofurans', '[H][C@:7]45[C@H:8](O[C:8001]([CH3:8002])=O)[C@@H:9](O[C:9001](=O)[c:9002]1[cH:9007][cH:9006][cH:9005][cH:9004][cH:9003]1)[C@:10]3([CH2:14]O[C:14001](=O)[c:14002]2[cH:14006][cH:14005][cH:14004]n[cH:14003]2)[C@@H:1](O[C:1001]([CH3:1002])=O)[C@@H:2](O[C:2001]([CH3:2002])=O)[CH2:3][C@:4]([CH3:15])(O)[C@@:5]3(O[C@:11]4([CH3:12])[CH3:13])[C@@H:6]5O[C:6001]([CH3:6002])=O', '[H][C@]45[C@H](OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@]3(COC(=O)c2cccnc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@](C)(O)[C@@]3(O[C@]4(C)C)[C@@H]5OC(C)=O', '[H][C@:52]45[C@H:74](O[C:170]([CH3:21])=O)[C@@H:75](O[C:166](=O)[c:129]1[cH:129][cH:129][cH:134][cH:129][cH:129]1)[C@:52]3([CH2:63]O[C:165](=O)[c:125]2[cH:137][cH:124][cH:154]n[cH:151]2)[C@@H:75](O[C:169]([CH3:21])=O)[C@@H:68](O[C:169]([CH3:21])=O)[CH2:42][C@:70]([CH3:25])(O)[C@@:92]3(O[C@:84]4([CH3:26])[CH3:30])[C@@H:76]5O[C:170]([CH3:21])=O', '52 56 H 19.99 -14.25 C:2002 10.91 -11.47 C:8002 23.06 -11.58 C:1002 14.56 -8.01 C:6002 19.37 -17.77 C:12 20.39 -15.30 C:13 19.46 -16.31 C:15 16.51 -15.45 O 12.09 -13.59 O 21.78 -13.59 O 13.38 -10.13 O 16.96 -17.77 O 15.78 -7.08 O 18.99 -8.07 O 15.11 -15.48 C:9005 23.57 -9.41 C:9006 22.87 -10.62 C:9004 22.87 -8.21 C:14005 20.66 -7.22 C:14004 20.66 -5.82 C:9007 21.47 -10.62 C:9003 21.47 -8.21 C:14006 19.43 -7.89 C:14003 18.23 -5.76 C:14 16.96 -10.58 C:3 14.56 -13.59 N 19.49 -5.09 O 16.96 -9.20 O 13.33 -11.52 O 20.57 -11.47 O 15.78 -10.10 O 18.16 -15.75 O 18.16 -10.10 O 17.16 -15.01 C:2001 12.09 -12.20 C:8001 21.78 -12.17 C:1001 14.56 -9.41 C:6001 18.16 -17.11 C:14001 16.96 -7.80 C:9001 19.37 -9.41 C:9002 20.77 -9.41 C:14002 18.23 -7.16 C:2 14.56 -12.20 C:8 19.37 -12.20 C:1 15.78 -11.52 C:9 18.16 -11.52 C:6 18.16 -14.25 C:11 19.06 -15.01 C:4 15.78 -14.25 C:7 19.37 -13.59 C:10 16.96 -12.20 C:5 16.96 -13.59 50 1 -2 2 35 1 3 36 1 4 37 1 5 38 1 48 6 -2 48 7 -1 49 8 -2 9 35 2 10 36 2 11 37 2 12 38 2 13 39 2 14 40 2 49 15 -1 16 17 1 16 18 2 17 21 2 18 22 1 19 20 2 19 23 1 20 27 1 21 41 1 22 41 2 23 42 2 24 27 2 24 42 1 25 28 1 51 25 -2 26 43 1 26 49 1 28 39 1 29 35 1 43 29 -2 30 36 1 44 30 -1 31 37 1 45 31 -2 32 38 1 47 32 -1 33 40 1 46 33 -2 34 48 1 52 34 -1 39 42 1 40 41 1 43 45 1 44 46 1 44 50 1 45 51 1 46 51 1 47 50 1 47 52 1 48 50 1 49 52 1 51 52 1', '52 56 H 19.99 -14.25 C 10.91 -11.47 C 23.06 -11.58 C 14.56 -8.01 C 19.37 -17.77 C 20.39 -15.30 C 19.46 -16.31 C 16.51 -15.45 O 12.09 -13.59 O 21.78 -13.59 O 13.38 -10.13 O 16.96 -17.77 O 15.78 -7.08 O 18.99 -8.07 O 15.11 -15.48 C 23.57 -9.41 C 22.87 -10.62 C 22.87 -8.21 C 20.66 -7.22 C 20.66 -5.82 C 21.47 -10.62 C 21.47 -8.21 C 19.43 -7.89 C 18.23 -5.76 C 16.96 -10.58 C 14.56 -13.59 N 19.49 -5.09 O 16.96 -9.20 O 13.33 -11.52 O 20.57 -11.47 O 15.78 -10.10 O 18.16 -15.75 O 18.16 -10.10 O 17.16 -15.01 C 12.09 -12.20 C 21.78 -12.17 C 14.56 -9.41 C 18.16 -17.11 C 16.96 -7.80 C 19.37 -9.41 C 20.77 -9.41 C 18.23 -7.16 C 14.56 -12.20 C 19.37 -12.20 C 15.78 -11.52 C 18.16 -11.52 C 18.16 -14.25 C 19.06 -15.01 C 15.78 -14.25 C 19.37 -13.59 C 16.96 -12.20 C 16.96 -13.59 50 1 -2 2 35 1 3 36 1 4 37 1 5 38 1 48 6 -2 48 7 -1 49 8 -2 9 35 2 10 36 2 11 37 2 12 38 2 13 39 2 14 40 2 49 15 -1 16 17 1 16 18 2 17 21 2 18 22 1 19 20 2 19 23 1 20 27 1 21 41 1 22 41 2 23 42 2 24 27 2 24 42 1 25 28 1 51 25 -2 26 43 1 26 49 1 28 39 1 29 35 1 43 29 -2 30 36 1 44 30 -1 31 37 1 45 31 -2 32 38 1 47 32 -1 33 40 1 46 33 -2 34 48 1 52 34 -1 39 42 1 40 41 1 43 45 1 44 46 1 44 50 1 45 51 1 46 51 1 47 50 1 47 52 1 48 50 1 49 52 1 51 52 1', '52 56 H 19.99 -14.25 C:21 10.91 -11.47 C:21 23.06 -11.58 C:21 14.56 -8.01 C:21 19.37 -17.77 C:26 20.39 -15.30 C:30 19.46 -16.31 C:25 16.51 -15.45 O 12.09 -13.59 O 21.78 -13.59 O 13.38 -10.13 O 16.96 -17.77 O 15.78 -7.08 O 18.99 -8.07 O 15.11 -15.48 C:134 23.57 -9.41 C:129 22.87 -10.62 C:129 22.87 -8.21 C:124 20.66 -7.22 C:154 20.66 -5.82 C:129 21.47 -10.62 C:129 21.47 -8.21 C:137 19.43 -7.89 C:151 18.23 -5.76 C:63 16.96 -10.58 C:42 14.56 -13.59 N 19.49 -5.09 O 16.96 -9.20 O 13.33 -11.52 O 20.57 -11.47 O 15.78 -10.10 O 18.16 -15.75 O 18.16 -10.10 O 17.16 -15.01 C:169 12.09 -12.20 C:170 21.78 -12.17 C:169 14.56 -9.41 C:170 18.16 -17.11 C:165 16.96 -7.80 C:166 19.37 -9.41 C:129 20.77 -9.41 C:125 18.23 -7.16 C:68 14.56 -12.20 C:74 19.37 -12.20 C:75 15.78 -11.52 C:75 18.16 -11.52 C:76 18.16 -14.25 C:84 19.06 -15.01 C:70 15.78 -14.25 C:52 19.37 -13.59 C:52 16.96 -12.20 C:92 16.96 -13.59 50 1 -2 2 35 1 3 36 1 4 37 1 5 38 1 48 6 -2 48 7 -1 49 8 -2 9 35 2 10 36 2 11 37 2 12 38 2 13 39 2 14 40 2 49 15 -1 16 17 1 16 18 2 17 21 2 18 22 1 19 20 2 19 23 1 20 27 1 21 41 1 22 41 2 23 42 2 24 27 2 24 42 1 25 28 1 51 25 -2 26 43 1 26 49 1 28 39 1 29 35 1 43 29 -2 30 36 1 44 30 -1 31 37 1 45 31 -2 32 38 1 47 32 -1 33 40 1 46 33 -2 34 48 1 52 34 -1 39 42 1 40 41 1 43 45 1 44 46 1 44 50 1 45 51 1 46 51 1 47 50 1 47 52 1 48 50 1 49 52 1 51 52 1', 'C36H41NO14', 711.391, 'C', 'npr09_470_3', 4868, '', '', '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
(19401, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Agarofurans', '[H][C@@:7]15[C@@H:6](O)[C@:5]2(O[C@@:11]1([CH3:13])[CH3:12])[C@@:4]([CH3:15])(O)[CH2:3][C@H:2](O[C:2001]([CH3:2002])=O)[C@H:1](O[C:1001]([CH3:1002])=O)[C@@:10]2([CH2:14]O[C:14001](=O)[c:14002]3[cH:14006][cH:14005][cH:14004]n[cH:14003]3)[C@H:9](O[C:9001](=O)[c:9002]4[cH:9003][cH:9004][cH:9005][cH:9006][cH:9007]4)[C@H:8]5O[C:8001](=O)[CH:8002]([CH3:8003])[CH3:8004]', '[H][C@@]15[C@@H](O)[C@]2(O[C@@]1(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(COC(=O)c3cccnc3)[C@H](OC(=O)c4ccccc4)[C@H]5OC(=O)C(C)C', '[H][C@@:54]15[C@@H:77](O)[C@:91]2(O[C@@:85]1([CH3:30])[CH3:26])[C@@:72]([CH3:25])(O)[CH2:41][C@H:67](O[C:169]([CH3:21])=O)[C@H:75](O[C:169]([CH3:21])=O)[C@@:51]2([CH2:63]O[C:165](=O)[c:125]3[cH:137][cH:124][cH:154]n[cH:151]3)[C@H:75](O[C:166](=O)[c:129]4[cH:129][cH:129][cH:133][cH:129][cH:129]4)[C@H:73]5O[C:176](=O)[CH:34]([CH3:18])[CH3:19]', '51 55 H 20.01 -14.98 C:2002 10.96 -12.19 C:1002 14.61 -8.73 C:8003 23.00 -15.03 C:8004 20.59 -15.03 C:13 19.48 -17.02 C:12 20.41 -16.02 C:15 16.55 -16.17 O 12.14 -14.32 O 13.44 -10.85 O 15.82 -7.80 O 19.01 -8.79 O 23.08 -12.30 O 18.19 -16.47 O 15.15 -16.20 C:9005 23.59 -10.13 C:9004 22.89 -8.93 C:9006 22.89 -11.35 C:14005 20.68 -7.94 C:14004 20.68 -6.54 C:9003 21.49 -8.93 C:9007 21.49 -11.35 C:14006 19.45 -8.60 C:14003 18.26 -6.48 C:14 17.00 -11.31 C:3 14.61 -14.32 N 19.51 -5.81 O 17.00 -9.92 O 13.39 -12.24 O 15.82 -10.82 O 18.19 -10.82 O 20.59 -12.19 O 17.20 -15.74 C:2001 12.14 -12.92 C:1001 14.61 -10.13 C:14001 17.00 -8.51 C:9001 19.39 -10.13 C:8001 21.80 -12.89 C:9002 20.79 -10.13 C:14002 18.26 -7.88 C:8002 21.80 -14.32 C:2 14.61 -12.92 C:6 18.19 -14.98 C:1 15.82 -12.24 C:8 19.39 -12.92 C:9 18.19 -12.24 C:11 19.08 -15.74 C:4 15.82 -14.98 C:7 19.39 -14.32 C:10 17.00 -12.92 C:5 17.00 -14.32 49 1 -2 2 34 1 3 35 1 4 41 1 5 41 1 47 6 -1 47 7 -2 48 8 -2 9 34 2 10 35 2 11 36 2 12 37 2 13 38 2 43 14 -1 48 15 -1 16 17 2 16 18 1 17 21 1 18 22 2 19 20 2 19 23 1 20 27 1 21 39 2 22 39 1 23 40 2 24 27 2 24 40 1 25 28 1 50 25 -2 26 42 1 26 48 1 28 36 1 29 34 1 42 29 -2 30 35 1 44 30 -2 31 37 1 46 31 -2 32 38 1 45 32 -1 33 47 1 51 33 -1 36 40 1 37 39 1 38 41 1 42 44 1 43 49 1 43 51 1 44 50 1 45 46 1 45 49 1 46 50 1 47 49 1 48 51 1 50 51 1', '51 55 H 20.01 -14.98 C 10.96 -12.19 C 14.61 -8.73 C 23.00 -15.03 C 20.59 -15.03 C 19.48 -17.02 C 20.41 -16.02 C 16.55 -16.17 O 12.14 -14.32 O 13.44 -10.85 O 15.82 -7.80 O 19.01 -8.79 O 23.08 -12.30 O 18.19 -16.47 O 15.15 -16.20 C 23.59 -10.13 C 22.89 -8.93 C 22.89 -11.35 C 20.68 -7.94 C 20.68 -6.54 C 21.49 -8.93 C 21.49 -11.35 C 19.45 -8.60 C 18.26 -6.48 C 17.00 -11.31 C 14.61 -14.32 N 19.51 -5.81 O 17.00 -9.92 O 13.39 -12.24 O 15.82 -10.82 O 18.19 -10.82 O 20.59 -12.19 O 17.20 -15.74 C 12.14 -12.92 C 14.61 -10.13 C 17.00 -8.51 C 19.39 -10.13 C 21.80 -12.89 C 20.79 -10.13 C 18.26 -7.88 C 21.80 -14.32 C 14.61 -12.92 C 18.19 -14.98 C 15.82 -12.24 C 19.39 -12.92 C 18.19 -12.24 C 19.08 -15.74 C 15.82 -14.98 C 19.39 -14.32 C 17.00 -12.92 C 17.00 -14.32 49 1 -2 2 34 1 3 35 1 4 41 1 5 41 1 47 6 -1 47 7 -2 48 8 -2 9 34 2 10 35 2 11 36 2 12 37 2 13 38 2 43 14 -1 48 15 -1 16 17 2 16 18 1 17 21 1 18 22 2 19 20 2 19 23 1 20 27 1 21 39 2 22 39 1 23 40 2 24 27 2 24 40 1 25 28 1 50 25 -2 26 42 1 26 48 1 28 36 1 29 34 1 42 29 -2 30 35 1 44 30 -2 31 37 1 46 31 -2 32 38 1 45 32 -1 33 47 1 51 33 -1 36 40 1 37 39 1 38 41 1 42 44 1 43 49 1 43 51 1 44 50 1 45 46 1 45 49 1 46 50 1 47 49 1 48 51 1 50 51 1', '51 55 H 20.01 -14.98 C:21 10.96 -12.19 C:21 14.61 -8.73 C:18 23.00 -15.03 C:19 20.59 -15.03 C:30 19.48 -17.02 C:26 20.41 -16.02 C:25 16.55 -16.17 O 12.14 -14.32 O 13.44 -10.85 O 15.82 -7.80 O 19.01 -8.79 O 23.08 -12.30 O 18.19 -16.47 O 15.15 -16.20 C:133 23.59 -10.13 C:129 22.89 -8.93 C:129 22.89 -11.35 C:124 20.68 -7.94 C:154 20.68 -6.54 C:129 21.49 -8.93 C:129 21.49 -11.35 C:137 19.45 -8.60 C:151 18.26 -6.48 C:63 17.00 -11.31 C:41 14.61 -14.32 N 19.51 -5.81 O 17.00 -9.92 O 13.39 -12.24 O 15.82 -10.82 O 18.19 -10.82 O 20.59 -12.19 O 17.20 -15.74 C:169 12.14 -12.92 C:169 14.61 -10.13 C:165 17.00 -8.51 C:166 19.39 -10.13 C:176 21.80 -12.89 C:129 20.79 -10.13 C:125 18.26 -7.88 C:34 21.80 -14.32 C:67 14.61 -12.92 C:77 18.19 -14.98 C:75 15.82 -12.24 C:73 19.39 -12.92 C:75 18.19 -12.24 C:85 19.08 -15.74 C:72 15.82 -14.98 C:54 19.39 -14.32 C:51 17.00 -12.92 C:91 17.00 -14.32 49 1 -2 2 34 1 3 35 1 4 41 1 5 41 1 47 6 -1 47 7 -2 48 8 -2 9 34 2 10 35 2 11 36 2 12 37 2 13 38 2 43 14 -1 48 15 -1 16 17 2 16 18 1 17 21 1 18 22 2 19 20 2 19 23 1 20 27 1 21 39 2 22 39 1 23 40 2 24 27 2 24 40 1 25 28 1 50 25 -2 26 42 1 26 48 1 28 36 1 29 34 1 42 29 -2 30 35 1 44 30 -2 31 37 1 46 31 -2 32 38 1 45 32 -1 33 47 1 51 33 -1 36 40 1 37 39 1 38 41 1 42 44 1 43 49 1 43 51 1 44 50 1 45 46 1 45 49 1 46 50 1 47 49 1 48 51 1 50 51 1', 'C36H43NO13', 697.392, 'C', 'npr09_470_4', 4868, '', '', '1', 55, NULL, NULL),
(19402, '', '5α,6α-Epoxy-eudesm-7-ene', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[CH3:12][CH:11]([CH3:13])[C:7]2=[CH:8][CH2:9][C@@:10]1([CH3:14])[CH2:1][CH2:2][CH2:3][C@H:4]([CH3:15])[C@@:5]13O[C@@H:6]23', 'CC(C)C2=CC[C@@]1(C)CCC[C@H](C)[C@@]13O[C@@H]23', '[CH3:18][CH:38]([CH3:21])[C:141]2=[CH:120][CH2:38][C@@:33]1([CH3:21])[CH2:38][CH2:18][CH2:29][C@H:33]([CH3:21])[C@@:51]13O[C@@H:58]23', '16 18 C:12 19.70 -13.85 C:13 20.90 -11.79 C:15 14.86 -13.87 C:14 16.07 -8.95 C:8 18.50 -10.35 C:2 13.64 -10.35 C:9 17.27 -9.65 C:3 13.64 -11.77 C:1 14.86 -9.65 O 16.07 -13.16 C:7 18.50 -11.77 C:11 19.70 -12.47 C:4 14.86 -12.47 C:6 17.27 -12.47 C:10 16.07 -10.35 C:5 16.06 -11.77 1 12 1 2 12 1 13 3 -1 15 4 -1 5 7 1 5 11 2 6 8 1 6 9 1 7 15 1 8 13 1 9 15 1 14 10 -2 16 10 -2 11 12 1 11 14 1 13 16 1 14 16 1 15 16 1', '16 18 C 19.70 -13.85 C 20.90 -11.79 C 14.86 -13.87 C 16.07 -8.95 C 18.50 -10.35 C 13.64 -10.35 C 17.27 -9.65 C 13.64 -11.77 C 14.86 -9.65 O 16.07 -13.16 C 18.50 -11.77 C 19.70 -12.47 C 14.86 -12.47 C 17.27 -12.47 C 16.07 -10.35 C 16.06 -11.77 1 12 1 2 12 1 13 3 -1 15 4 -1 5 7 1 5 11 2 6 8 1 6 9 1 7 15 1 8 13 1 9 15 1 14 10 -2 16 10 -2 11 12 1 11 14 1 13 16 1 14 16 1 15 16 1', '16 18 C:18 19.70 -13.85 C:21 20.90 -11.79 C:21 14.86 -13.87 C:21 16.07 -8.95 C:120 18.50 -10.35 C:18 13.64 -10.35 C:38 17.27 -9.65 C:29 13.64 -11.77 C:38 14.86 -9.65 O 16.07 -13.16 C:141 18.50 -11.77 C:38 19.70 -12.47 C:33 14.86 -12.47 C:58 17.27 -12.47 C:33 16.07 -10.35 C:51 16.06 -11.77 1 12 1 2 12 1 13 3 -1 15 4 -1 5 7 1 5 11 2 6 8 1 6 9 1 7 15 1 8 13 1 9 15 1 14 10 -2 16 10 -2 11 12 1 11 14 1 13 16 1 14 16 1 15 16 1', 'C15H24O', 220.16, 'C', 'npr09_1615_4', 4869, '', '', '1', 55, NULL, NULL),
(19403, '', '5α,6α-Epoxy-eudesm-7-en-9-ol', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[CH3:12][CH:11]([CH3:13])[C:7]2=[CH:8][CH:9](O)[C@@:10]1([CH3:14])[CH2:1][CH2:2][CH2:3][C@H:4]([CH3:15])[C@@:5]13O[C@@H:6]23', 'CC(C)C2=CC(O)[C@@]1(C)CCC[C@H](C)[C@@]13O[C@@H]23', '[CH3:21][CH:38]([CH3:21])[C:142]2=[CH:125][CH:74](O)[C@@:36]1([CH3:21])[CH2:30][CH2:17][CH2:29][C@H:33]([CH3:18])[C@@:51]13O[C@@H:58]23', '17 19 C:12 19.70 -14.24 C:13 20.90 -12.18 C:15 14.86 -14.26 C:14 16.06 -9.34 O 17.24 -8.64 C:8 18.50 -10.74 C:2 13.64 -10.74 C:3 13.64 -12.16 C:1 14.86 -10.04 O 16.07 -13.55 C:7 18.50 -12.16 C:11 19.70 -12.86 C:4 14.86 -12.86 C:9 17.27 -10.04 C:6 17.27 -12.86 C:10 16.06 -10.74 C:5 16.06 -12.16 1 12 1 2 12 1 13 3 -1 16 4 -1 5 14 1 6 11 2 6 14 1 7 8 1 7 9 1 8 13 1 9 16 1 15 10 -2 17 10 -2 11 12 1 11 15 1 13 17 1 14 16 1 15 17 1 16 17 1', '17 19 C 19.70 -14.24 C 20.90 -12.18 C 14.86 -14.26 C 16.06 -9.34 O 17.24 -8.64 C 18.50 -10.74 C 13.64 -10.74 C 13.64 -12.16 C 14.86 -10.04 O 16.07 -13.55 C 18.50 -12.16 C 19.70 -12.86 C 14.86 -12.86 C 17.27 -10.04 C 17.27 -12.86 C 16.06 -10.74 C 16.06 -12.16 1 12 1 2 12 1 13 3 -1 16 4 -1 5 14 1 6 11 2 6 14 1 7 8 1 7 9 1 8 13 1 9 16 1 15 10 -2 17 10 -2 11 12 1 11 15 1 13 17 1 14 16 1 15 17 1 16 17 1', '17 19 C:21 19.70 -14.24 C:21 20.90 -12.18 C:18 14.86 -14.26 C:21 16.06 -9.34 O 17.24 -8.64 C:125 18.50 -10.74 C:17 13.64 -10.74 C:29 13.64 -12.16 C:30 14.86 -10.04 O 16.07 -13.55 C:142 18.50 -12.16 C:38 19.70 -12.86 C:33 14.86 -12.86 C:74 17.27 -10.04 C:58 17.27 -12.86 C:36 16.06 -10.74 C:51 16.06 -12.16 1 12 1 2 12 1 13 3 -1 16 4 -1 5 14 1 6 11 2 6 14 1 7 8 1 7 9 1 8 13 1 9 16 1 15 10 -2 17 10 -2 11 12 1 11 15 1 13 17 1 14 16 1 15 17 1 16 17 1', 'C15H24O2', 236.159, 'C', 'npr09_1615_8', 4869, '', '', '1', 55, NULL, NULL),
(19404, '', '(1R,2S,4S,5S,6R,7S,8S,9R,10S)-1-Acetoxy-9-benzoyloxy-8-trans-cinnamoyloxy-2,4,6-trihydroxydihydro-β-agarofuran', 'Terpenoids', 'Sesquiterpenoids', 'Agarofurans', '[H][C@@:7]14[C@@H:6](O)[C@:5]2(O[C@:11]1([CH3:12])[CH3:13])[C@@:4]([CH3:15])(O)[CH2:3][C@H:2](O)[C@H:1](O[C:1001]([CH3:1002])=O)[C@@:10]2([CH3:14])[C@@H:9](O[C:9001](=O)[c:9002]3[cH:9003][cH:9004][cH:9005][cH:9006][cH:9007]3)[C@H:8]4O[C:8001](=O)[CH:8002]=[CH:8003][c:8004]5[cH:8009][cH:8008][cH:8007][cH:8006][cH:8005]5', '[H][C@@]14[C@@H](O)[C@]2(O[C@]1(C)C)[C@@](C)(O)C[C@H](O)[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@H]4OC(=O)C=Cc5ccccc5', '[H][C@@:55]14[C@@H:78](O)[C@:91]2(O[C@:85]1([CH3:30])[CH3:27])[C@@:72]([CH3:22])(O)[CH2:42][C@H:68](O)[C@H:72](O[C:170]([CH3:21])=O)[C@@:49]2([CH3:25])[C@@H:72](O[C:165](=O)[c:130]3[cH:129][cH:130][cH:133][cH:130][cH:129]3)[C@H:69]4O[C:165](=O)[CH:117]=[CH:145][c:134]5[cH:128][cH:128][cH:129][cH:128][cH:128]5', '44 48 H 16.65 -14.90 C:1002 11.22 -8.64 C:12 17.06 -15.95 C:13 16.11 -16.98 C:15 13.18 -16.09 C:14 13.62 -11.42 O 10.01 -10.76 O 18.47 -14.29 O 17.24 -10.73 O 10.01 -12.16 O 14.82 -16.40 O 11.76 -16.12 C:8002 19.69 -12.23 C:8003 20.90 -12.93 C:8007 24.52 -10.84 C:9005 16.03 -5.84 C:8008 23.31 -10.14 C:8006 24.52 -12.23 C:9004 14.82 -6.54 C:9006 17.24 -6.54 C:8009 22.10 -10.84 C:8005 23.31 -12.93 C:9003 14.82 -7.95 C:9007 17.24 -7.95 C:3 11.22 -14.21 O 12.44 -10.76 O 17.27 -12.16 O 14.82 -10.76 O 13.82 -15.67 C:1001 11.22 -10.04 C:8001 18.47 -12.89 C:9001 16.03 -10.04 C:8004 22.10 -12.23 C:9002 16.03 -8.64 C:2 11.22 -12.83 C:6 14.82 -14.90 C:8 16.03 -12.83 C:1 12.44 -12.11 C:9 14.82 -12.11 C:11 15.73 -15.67 C:4 12.44 -14.90 C:7 16.03 -14.21 C:10 13.62 -12.83 C:5 13.62 -14.21 42 1 -2 2 30 1 40 3 -2 40 4 -1 41 5 -2 43 6 -2 7 30 2 8 31 2 9 32 2 35 10 -2 36 11 -1 41 12 -1 13 14 2 13 31 1 14 33 1 15 17 2 15 18 1 16 19 1 16 20 2 17 21 1 18 22 2 19 23 2 20 24 1 21 33 2 22 33 1 23 34 1 24 34 2 25 35 1 25 41 1 26 30 1 38 26 -2 27 31 1 37 27 -1 28 32 1 39 28 -1 29 40 1 44 29 -1 32 34 1 35 38 1 36 42 1 36 44 1 37 39 1 37 42 1 38 43 1 39 43 1 40 42 1 41 44 1 43 44 1', '44 48 H 16.65 -14.90 C 11.22 -8.64 C 17.06 -15.95 C 16.11 -16.98 C 13.18 -16.09 C 13.62 -11.42 O 10.01 -10.76 O 18.47 -14.29 O 17.24 -10.73 O 10.01 -12.16 O 14.82 -16.40 O 11.76 -16.12 C 19.69 -12.23 C 20.90 -12.93 C 24.52 -10.84 C 16.03 -5.84 C 23.31 -10.14 C 24.52 -12.23 C 14.82 -6.54 C 17.24 -6.54 C 22.10 -10.84 C 23.31 -12.93 C 14.82 -7.95 C 17.24 -7.95 C 11.22 -14.21 O 12.44 -10.76 O 17.27 -12.16 O 14.82 -10.76 O 13.82 -15.67 C 11.22 -10.04 C 18.47 -12.89 C 16.03 -10.04 C 22.10 -12.23 C 16.03 -8.64 C 11.22 -12.83 C 14.82 -14.90 C 16.03 -12.83 C 12.44 -12.11 C 14.82 -12.11 C 15.73 -15.67 C 12.44 -14.90 C 16.03 -14.21 C 13.62 -12.83 C 13.62 -14.21 42 1 -2 2 30 1 40 3 -2 40 4 -1 41 5 -2 43 6 -2 7 30 2 8 31 2 9 32 2 35 10 -2 36 11 -1 41 12 -1 13 14 2 13 31 1 14 33 1 15 17 2 15 18 1 16 19 1 16 20 2 17 21 1 18 22 2 19 23 2 20 24 1 21 33 2 22 33 1 23 34 1 24 34 2 25 35 1 25 41 1 26 30 1 38 26 -2 27 31 1 37 27 -1 28 32 1 39 28 -1 29 40 1 44 29 -1 32 34 1 35 38 1 36 42 1 36 44 1 37 39 1 37 42 1 38 43 1 39 43 1 40 42 1 41 44 1 43 44 1', '44 48 H 16.65 -14.90 C:21 11.22 -8.64 C:30 17.06 -15.95 C:27 16.11 -16.98 C:22 13.18 -16.09 C:25 13.62 -11.42 O 10.01 -10.76 O 18.47 -14.29 O 17.24 -10.73 O 10.01 -12.16 O 14.82 -16.40 O 11.76 -16.12 C:117 19.69 -12.23 C:145 20.90 -12.93 C:129 24.52 -10.84 C:133 16.03 -5.84 C:128 23.31 -10.14 C:128 24.52 -12.23 C:130 14.82 -6.54 C:130 17.24 -6.54 C:128 22.10 -10.84 C:128 23.31 -12.93 C:129 14.82 -7.95 C:129 17.24 -7.95 C:42 11.22 -14.21 O 12.44 -10.76 O 17.27 -12.16 O 14.82 -10.76 O 13.82 -15.67 C:170 11.22 -10.04 C:165 18.47 -12.89 C:165 16.03 -10.04 C:134 22.10 -12.23 C:130 16.03 -8.64 C:68 11.22 -12.83 C:78 14.82 -14.90 C:69 16.03 -12.83 C:72 12.44 -12.11 C:72 14.82 -12.11 C:85 15.73 -15.67 C:72 12.44 -14.90 C:55 16.03 -14.21 C:49 13.62 -12.83 C:91 13.62 -14.21 42 1 -2 2 30 1 40 3 -2 40 4 -1 41 5 -2 43 6 -2 7 30 2 8 31 2 9 32 2 35 10 -2 36 11 -1 41 12 -1 13 14 2 13 31 1 14 33 1 15 17 2 15 18 1 16 19 1 16 20 2 17 21 1 18 22 2 19 23 2 20 24 1 21 33 2 22 33 1 23 34 1 24 34 2 25 35 1 25 41 1 26 30 1 38 26 -2 27 31 1 37 27 -1 28 32 1 39 28 -1 29 40 1 44 29 -1 32 34 1 35 38 1 36 42 1 36 44 1 37 39 1 37 42 1 38 43 1 39 43 1 40 42 1 41 44 1 43 44 1', 'C33H38O10', 594.355, 'C', 'obc09_5166_1', 4870, '', '', '1', 55, NULL, NULL),
(19405, '', '( 1R, 2S , 4S , 5S , 6R, 7R, 8S , 9R, 10S )-1,8-Diacetoxy-6,9-dibenz-oyloxy-2,4-dihydroxydihydro-β-agarofuran', 'Terpenoids', 'Sesquiterpenoids', 'Agarofurans', '[H][C@:7]34[C@H:8](O[C:8001]([CH3:8002])=O)[C@H:9](O[C:9001](=O)[c:9002]1[cH:9007][cH:9006][cH:9005][cH:9004][cH:9003]1)[C@:10]2([CH3:14])[C@@H:1](O[C:1001]([CH3:1002])=O)[C@@H:2](O)[CH2:3][C@:4]([CH3:15])(O)[C@@:5]2(O[C@@:11]3([CH3:13])[CH3:12])[C@@H:6]4O[C:6001](=O)[c:6002]5[cH:6007][cH:6006][cH:6005][cH:6004][cH:6003]5', '[H][C@]34[C@H](OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]2(C)[C@@H](OC(C)=O)[C@@H](O)C[C@](C)(O)[C@@]2(O[C@@]3(C)C)[C@@H]4OC(=O)c5ccccc5', '[H][C@:54]34[C@H:68](O[C:169]([CH3:20])=O)[C@H:72](O[C:166](=O)[c:129]1[cH:128][cH:130][cH:133][cH:130][cH:128]1)[C@:50]2([CH3:22])[C@@H:72](O[C:170]([CH3:21])=O)[C@@H:68](O)[CH2:44][C@:70]([CH3:25])(O)[C@@:91]2(O[C@@:85]3([CH3:26])[CH3:30])[C@@H:78]4O[C:166](=O)[c:129]5[cH:128][cH:130][cH:133][cH:130][cH:128]5', '45 49 H 19.05 -13.07 C:1002 13.60 -6.82 C:8002 22.10 -10.37 C:13 18.52 -15.14 C:12 19.46 -14.12 C:15 15.58 -14.25 C:14 16.04 -9.58 O 12.42 -8.95 O 20.88 -12.45 O 19.67 -8.89 O 18.45 -16.69 O 12.42 -10.32 O 14.16 -14.28 C:9005 18.45 -4.03 C:6005 13.60 -18.12 C:9006 19.64 -4.73 C:9004 17.23 -4.73 C:6006 13.60 -16.72 C:6004 14.83 -18.80 C:9007 19.64 -6.14 C:9003 17.23 -6.14 C:6007 14.79 -16.00 C:6003 16.04 -18.09 C:3 13.60 -12.38 O 14.83 -8.95 O 19.67 -10.32 O 17.23 -8.95 O 17.23 -14.56 O 16.23 -13.83 C:1001 13.62 -8.22 C:8001 20.88 -11.04 C:9001 18.45 -8.22 C:6001 17.23 -15.97 C:9002 18.45 -6.82 C:6002 16.04 -16.69 C:2 13.62 -10.99 C:1 14.83 -10.27 C:8 18.45 -10.99 C:9 17.23 -10.27 C:6 17.23 -13.07 C:11 18.12 -13.83 C:4 14.83 -13.07 C:7 18.45 -12.38 C:10 16.04 -10.99 C:5 16.04 -12.38 43 1 -2 2 30 1 3 31 1 41 4 -1 41 5 -2 42 6 -2 44 7 -2 8 30 2 9 31 2 10 32 2 11 33 2 36 12 -2 42 13 -1 14 16 2 14 17 1 15 18 2 15 19 1 16 20 1 17 21 2 18 22 1 19 23 2 20 34 2 21 34 1 22 35 2 23 35 1 24 36 1 24 42 1 25 30 1 37 25 -2 26 31 1 38 26 -1 27 32 1 39 27 -1 28 33 1 40 28 -1 29 41 1 45 29 -1 32 34 1 33 35 1 36 37 1 37 44 1 38 39 1 38 43 1 39 44 1 40 43 1 40 45 1 41 43 1 42 45 1 44 45 1', '45 49 H 19.05 -13.07 C 13.60 -6.82 C 22.10 -10.37 C 18.52 -15.14 C 19.46 -14.12 C 15.58 -14.25 C 16.04 -9.58 O 12.42 -8.95 O 20.88 -12.45 O 19.67 -8.89 O 18.45 -16.69 O 12.42 -10.32 O 14.16 -14.28 C 18.45 -4.03 C 13.60 -18.12 C 19.64 -4.73 C 17.23 -4.73 C 13.60 -16.72 C 14.83 -18.80 C 19.64 -6.14 C 17.23 -6.14 C 14.79 -16.00 C 16.04 -18.09 C 13.60 -12.38 O 14.83 -8.95 O 19.67 -10.32 O 17.23 -8.95 O 17.23 -14.56 O 16.23 -13.83 C 13.62 -8.22 C 20.88 -11.04 C 18.45 -8.22 C 17.23 -15.97 C 18.45 -6.82 C 16.04 -16.69 C 13.62 -10.99 C 14.83 -10.27 C 18.45 -10.99 C 17.23 -10.27 C 17.23 -13.07 C 18.12 -13.83 C 14.83 -13.07 C 18.45 -12.38 C 16.04 -10.99 C 16.04 -12.38 43 1 -2 2 30 1 3 31 1 41 4 -1 41 5 -2 42 6 -2 44 7 -2 8 30 2 9 31 2 10 32 2 11 33 2 36 12 -2 42 13 -1 14 16 2 14 17 1 15 18 2 15 19 1 16 20 1 17 21 2 18 22 1 19 23 2 20 34 2 21 34 1 22 35 2 23 35 1 24 36 1 24 42 1 25 30 1 37 25 -2 26 31 1 38 26 -1 27 32 1 39 27 -1 28 33 1 40 28 -1 29 41 1 45 29 -1 32 34 1 33 35 1 36 37 1 37 44 1 38 39 1 38 43 1 39 44 1 40 43 1 40 45 1 41 43 1 42 45 1 44 45 1', '45 49 H 19.05 -13.07 C:21 13.60 -6.82 C:20 22.10 -10.37 C:26 18.52 -15.14 C:30 19.46 -14.12 C:25 15.58 -14.25 C:22 16.04 -9.58 O 12.42 -8.95 O 20.88 -12.45 O 19.67 -8.89 O 18.45 -16.69 O 12.42 -10.32 O 14.16 -14.28 C:133 18.45 -4.03 C:133 13.60 -18.12 C:130 19.64 -4.73 C:130 17.23 -4.73 C:130 13.60 -16.72 C:130 14.83 -18.80 C:128 19.64 -6.14 C:128 17.23 -6.14 C:128 14.79 -16.00 C:128 16.04 -18.09 C:44 13.60 -12.38 O 14.83 -8.95 O 19.67 -10.32 O 17.23 -8.95 O 17.23 -14.56 O 16.23 -13.83 C:170 13.62 -8.22 C:169 20.88 -11.04 C:166 18.45 -8.22 C:166 17.23 -15.97 C:129 18.45 -6.82 C:129 16.04 -16.69 C:68 13.62 -10.99 C:72 14.83 -10.27 C:68 18.45 -10.99 C:72 17.23 -10.27 C:78 17.23 -13.07 C:85 18.12 -13.83 C:70 14.83 -13.07 C:54 18.45 -12.38 C:50 16.04 -10.99 C:91 16.04 -12.38 43 1 -2 2 30 1 3 31 1 41 4 -1 41 5 -2 42 6 -2 44 7 -2 8 30 2 9 31 2 10 32 2 11 33 2 36 12 -2 42 13 -1 14 16 2 14 17 1 15 18 2 15 19 1 16 20 1 17 21 2 18 22 1 19 23 2 20 34 2 21 34 1 22 35 2 23 35 1 24 36 1 24 42 1 25 30 1 37 25 -2 26 31 1 38 26 -1 27 32 1 39 27 -1 28 33 1 40 28 -1 29 41 1 45 29 -1 32 34 1 33 35 1 36 37 1 37 44 1 38 39 1 38 43 1 39 44 1 40 43 1 40 45 1 41 43 1 42 45 1 44 45 1', 'C33H38O11', 610.354, 'C', 'obc09_5166_2', 4870, '', '', '1', 55, NULL, NULL),
(19406, '', '(1S,4S,5S,6R,7R,8S,9R,10S)-1,8-Diacetoxy-6,9-dibenzoyloxy-4-hydroxydihydro-β-agarofuran', 'Terpenoids', 'Sesquiterpenoids', 'Agarofurans', '[H][C@:7]34[C@H:8](O[C:8001]([CH3:8002])=O)[C@H:9](O[C:9001](=O)[c:9002]1[cH:9007][cH:9006][cH:9005][cH:9004][cH:9003]1)[C@:10]2([CH3:14])[C@@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][CH2:3][C@:4]([CH3:15])(O)[C@@:5]2(O[C@@:11]3([CH3:13])[CH3:12])[C@@H:6]4O[C:6001](=O)[c:6002]5[cH:6007][cH:6006][cH:6005][cH:6004][cH:6003]5', '[H][C@]34[C@H](OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]2(C)[C@@H](OC(C)=O)CC[C@](C)(O)[C@@]2(O[C@@]3(C)C)[C@@H]4OC(=O)c5ccccc5', '[H][C@:54]34[C@H:69](O[C:169]([CH3:21])=O)[C@H:72](O[C:165](=O)[c:129]1[cH:130][cH:130][cH:133][cH:130][cH:130]1)[C@:50]2([CH3:19])[C@@H:72](O[C:170]([CH3:21])=O)[CH2:23][CH2:39][C@:70]([CH3:24])(O)[C@@:91]2(O[C@@:85]3([CH3:26])[CH3:30])[C@@H:78]4O[C:166](=O)[c:129]5[cH:128][cH:128][cH:133][cH:128][cH:128]5', '44 48 H 19.05 -13.06 C:1002 13.63 -6.82 C:8002 22.10 -10.41 C:13 18.52 -15.14 C:12 19.46 -14.13 C:15 15.58 -14.26 C:14 16.04 -9.59 O 12.41 -8.94 O 20.90 -12.47 O 19.67 -8.90 O 18.45 -16.69 O 14.18 -14.29 C:9005 18.45 -4.03 C:6005 13.63 -18.12 C:9006 19.64 -4.73 C:9004 17.23 -4.73 C:6006 13.63 -16.72 C:6004 14.84 -18.80 C:9007 19.64 -6.14 C:9003 17.23 -6.14 C:6007 14.80 -16.00 C:6003 16.04 -18.09 C:2 13.63 -11.00 C:3 13.63 -12.37 O 14.84 -8.94 O 19.67 -10.34 O 17.23 -8.94 O 17.23 -14.57 O 16.23 -13.84 C:1001 13.63 -8.22 C:8001 20.87 -11.07 C:9001 18.45 -8.22 C:6001 17.23 -15.97 C:9002 18.45 -6.82 C:6002 16.04 -16.69 C:1 14.84 -10.29 C:8 18.45 -11.00 C:9 17.23 -10.29 C:6 17.23 -13.06 C:11 18.12 -13.84 C:4 14.84 -13.06 C:7 18.45 -12.37 C:10 16.04 -11.00 C:5 16.04 -12.37 42 1 -2 2 30 1 3 31 1 40 4 -1 40 5 -2 41 6 -2 43 7 -2 8 30 2 9 31 2 10 32 2 11 33 2 41 12 -1 13 15 2 13 16 1 14 17 2 14 18 1 15 19 1 16 20 2 17 21 1 18 22 2 19 34 2 20 34 1 21 35 2 22 35 1 23 24 1 23 36 1 24 41 1 25 30 1 36 25 -2 26 31 1 37 26 -1 27 32 1 38 27 -1 28 33 1 39 28 -1 29 40 1 44 29 -1 32 34 1 33 35 1 36 43 1 37 38 1 37 42 1 38 43 1 39 42 1 39 44 1 40 42 1 41 44 1 43 44 1', '44 48 H 19.05 -13.06 C 13.63 -6.82 C 22.10 -10.41 C 18.52 -15.14 C 19.46 -14.13 C 15.58 -14.26 C 16.04 -9.59 O 12.41 -8.94 O 20.90 -12.47 O 19.67 -8.90 O 18.45 -16.69 O 14.18 -14.29 C 18.45 -4.03 C 13.63 -18.12 C 19.64 -4.73 C 17.23 -4.73 C 13.63 -16.72 C 14.84 -18.80 C 19.64 -6.14 C 17.23 -6.14 C 14.80 -16.00 C 16.04 -18.09 C 13.63 -11.00 C 13.63 -12.37 O 14.84 -8.94 O 19.67 -10.34 O 17.23 -8.94 O 17.23 -14.57 O 16.23 -13.84 C 13.63 -8.22 C 20.87 -11.07 C 18.45 -8.22 C 17.23 -15.97 C 18.45 -6.82 C 16.04 -16.69 C 14.84 -10.29 C 18.45 -11.00 C 17.23 -10.29 C 17.23 -13.06 C 18.12 -13.84 C 14.84 -13.06 C 18.45 -12.37 C 16.04 -11.00 C 16.04 -12.37 42 1 -2 2 30 1 3 31 1 40 4 -1 40 5 -2 41 6 -2 43 7 -2 8 30 2 9 31 2 10 32 2 11 33 2 41 12 -1 13 15 2 13 16 1 14 17 2 14 18 1 15 19 1 16 20 2 17 21 1 18 22 2 19 34 2 20 34 1 21 35 2 22 35 1 23 24 1 23 36 1 24 41 1 25 30 1 36 25 -2 26 31 1 37 26 -1 27 32 1 38 27 -1 28 33 1 39 28 -1 29 40 1 44 29 -1 32 34 1 33 35 1 36 43 1 37 38 1 37 42 1 38 43 1 39 42 1 39 44 1 40 42 1 41 44 1 43 44 1', '44 48 H 19.05 -13.06 C:21 13.63 -6.82 C:21 22.10 -10.41 C:26 18.52 -15.14 C:30 19.46 -14.13 C:24 15.58 -14.26 C:19 16.04 -9.59 O 12.41 -8.94 O 20.90 -12.47 O 19.67 -8.90 O 18.45 -16.69 O 14.18 -14.29 C:133 18.45 -4.03 C:133 13.63 -18.12 C:130 19.64 -4.73 C:130 17.23 -4.73 C:128 13.63 -16.72 C:128 14.84 -18.80 C:130 19.64 -6.14 C:130 17.23 -6.14 C:128 14.80 -16.00 C:128 16.04 -18.09 C:23 13.63 -11.00 C:39 13.63 -12.37 O 14.84 -8.94 O 19.67 -10.34 O 17.23 -8.94 O 17.23 -14.57 O 16.23 -13.84 C:170 13.63 -8.22 C:169 20.87 -11.07 C:165 18.45 -8.22 C:166 17.23 -15.97 C:129 18.45 -6.82 C:129 16.04 -16.69 C:72 14.84 -10.29 C:69 18.45 -11.00 C:72 17.23 -10.29 C:78 17.23 -13.06 C:85 18.12 -13.84 C:70 14.84 -13.06 C:54 18.45 -12.37 C:50 16.04 -11.00 C:91 16.04 -12.37 42 1 -2 2 30 1 3 31 1 40 4 -1 40 5 -2 41 6 -2 43 7 -2 8 30 2 9 31 2 10 32 2 11 33 2 41 12 -1 13 15 2 13 16 1 14 17 2 14 18 1 15 19 1 16 20 2 17 21 1 18 22 2 19 34 2 20 34 1 21 35 2 22 35 1 23 24 1 23 36 1 24 41 1 25 30 1 36 25 -2 26 31 1 37 26 -1 27 32 1 38 27 -1 28 33 1 39 28 -1 29 40 1 44 29 -1 32 34 1 33 35 1 36 43 1 37 38 1 37 42 1 38 43 1 39 42 1 39 44 1 40 42 1 41 44 1 43 44 1', 'C33H38O10', 594.355, 'C', 'obc09_5166_3', 4870, '', '', '1', 55, NULL, NULL),
(19407, '', '(1S , 4S , 5S , 6R, 7R, 8S , 9R, 10S )-1,8-Diacetoxy-9-benzoyloxy-4-hydroxy-6-nicotinoyloxydihydro-β-agarofuran', 'Terpenoids', 'Sesquiterpenoids', 'Agarofurans', '[H][C@:7]34[C@H:8](O[C:8001]([CH3:8002])=O)[C@H:9](O[C:9001](=O)[c:9002]1[cH:9007][cH:9006][cH:9005][cH:9004][cH:9003]1)[C@:10]2([CH3:14])[C@@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][CH2:3][C@@:4]([CH3:15])(O)[C@@:5]2(O[C@@:11]3([CH3:13])[CH3:12])[C@@H:6]4O[C:6001](=O)[c:6002]5[cH:6006][cH:6005][cH:6004]n[cH:6003]5', '[H][C@]34[C@H](OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]2(C)[C@@H](OC(C)=O)CC[C@@](C)(O)[C@@]2(O[C@@]3(C)C)[C@@H]4OC(=O)c5cccnc5', '[H][C@:54]34[C@H:69](O[C:169]([CH3:20])=O)[C@H:72](O[C:165](=O)[c:125]1[cH:128][cH:130][cH:133][cH:130][cH:128]1)[C@:50]2([CH3:19])[C@@H:72](O[C:170]([CH3:20])=O)[CH2:23][CH2:38][C@@:71]([CH3:24])(O)[C@@:91]2(O[C@@:85]3([CH3:26])[CH3:30])[C@@H:79]4O[C:163](=O)[c:129]5[cH:140][cH:123][cH:150]n[cH:148]5', '44 48 H 19.04 -13.05 C:1002 13.62 -6.81 C:8002 22.09 -10.40 C:13 18.51 -15.13 C:12 19.45 -14.12 C:15 15.57 -14.25 C:14 16.02 -9.59 O 12.40 -8.93 O 20.87 -12.46 O 19.66 -8.89 O 18.44 -16.67 O 14.17 -14.28 C:9005 18.44 -4.03 C:9006 19.63 -4.73 C:9004 17.21 -4.73 C:6005 13.62 -16.70 C:6004 13.62 -18.11 C:9007 19.63 -6.13 C:9003 17.21 -6.13 C:6006 14.79 -15.98 C:6003 16.02 -18.08 C:2 13.62 -10.99 C:3 13.62 -12.36 N 14.83 -18.79 O 14.83 -8.93 O 19.66 -10.33 O 17.21 -8.93 O 17.21 -14.56 O 16.21 -13.83 C:1001 13.62 -8.21 C:8001 20.87 -11.06 C:9001 18.44 -8.21 C:6001 17.21 -15.95 C:9002 18.44 -6.81 C:6002 16.02 -16.67 C:1 14.83 -10.28 C:8 18.44 -10.99 C:9 17.21 -10.28 C:6 17.21 -13.05 C:11 18.11 -13.83 C:4 14.83 -13.05 C:7 18.44 -12.36 C:10 16.02 -10.99 C:5 16.02 -12.36 42 1 -2 2 30 1 3 31 1 40 4 -1 40 5 -2 41 6 -1 43 7 -2 8 30 2 9 31 2 10 32 2 11 33 2 41 12 -2 13 14 2 13 15 1 14 18 1 15 19 2 16 17 2 16 20 1 17 24 1 18 34 2 19 34 1 20 35 2 21 24 2 21 35 1 22 23 1 22 36 1 23 41 1 25 30 1 36 25 -2 26 31 1 37 26 -1 27 32 1 38 27 -1 28 33 1 39 28 -1 29 40 1 44 29 -1 32 34 1 33 35 1 36 43 1 37 38 1 37 42 1 38 43 1 39 42 1 39 44 1 40 42 1 41 44 1 43 44 1', '44 48 H 19.04 -13.05 C 13.62 -6.81 C 22.09 -10.40 C 18.51 -15.13 C 19.45 -14.12 C 15.57 -14.25 C 16.02 -9.59 O 12.40 -8.93 O 20.87 -12.46 O 19.66 -8.89 O 18.44 -16.67 O 14.17 -14.28 C 18.44 -4.03 C 19.63 -4.73 C 17.21 -4.73 C 13.62 -16.70 C 13.62 -18.11 C 19.63 -6.13 C 17.21 -6.13 C 14.79 -15.98 C 16.02 -18.08 C 13.62 -10.99 C 13.62 -12.36 N 14.83 -18.79 O 14.83 -8.93 O 19.66 -10.33 O 17.21 -8.93 O 17.21 -14.56 O 16.21 -13.83 C 13.62 -8.21 C 20.87 -11.06 C 18.44 -8.21 C 17.21 -15.95 C 18.44 -6.81 C 16.02 -16.67 C 14.83 -10.28 C 18.44 -10.99 C 17.21 -10.28 C 17.21 -13.05 C 18.11 -13.83 C 14.83 -13.05 C 18.44 -12.36 C 16.02 -10.99 C 16.02 -12.36 42 1 -2 2 30 1 3 31 1 40 4 -1 40 5 -2 41 6 -1 43 7 -2 8 30 2 9 31 2 10 32 2 11 33 2 41 12 -2 13 14 2 13 15 1 14 18 1 15 19 2 16 17 2 16 20 1 17 24 1 18 34 2 19 34 1 20 35 2 21 24 2 21 35 1 22 23 1 22 36 1 23 41 1 25 30 1 36 25 -2 26 31 1 37 26 -1 27 32 1 38 27 -1 28 33 1 39 28 -1 29 40 1 44 29 -1 32 34 1 33 35 1 36 43 1 37 38 1 37 42 1 38 43 1 39 42 1 39 44 1 40 42 1 41 44 1 43 44 1', '44 48 H 19.04 -13.05 C:20 13.62 -6.81 C:20 22.09 -10.40 C:26 18.51 -15.13 C:30 19.45 -14.12 C:24 15.57 -14.25 C:19 16.02 -9.59 O 12.40 -8.93 O 20.87 -12.46 O 19.66 -8.89 O 18.44 -16.67 O 14.17 -14.28 C:133 18.44 -4.03 C:130 19.63 -4.73 C:130 17.21 -4.73 C:123 13.62 -16.70 C:150 13.62 -18.11 C:128 19.63 -6.13 C:128 17.21 -6.13 C:140 14.79 -15.98 C:148 16.02 -18.08 C:23 13.62 -10.99 C:38 13.62 -12.36 N 14.83 -18.79 O 14.83 -8.93 O 19.66 -10.33 O 17.21 -8.93 O 17.21 -14.56 O 16.21 -13.83 C:170 13.62 -8.21 C:169 20.87 -11.06 C:165 18.44 -8.21 C:163 17.21 -15.95 C:125 18.44 -6.81 C:129 16.02 -16.67 C:72 14.83 -10.28 C:69 18.44 -10.99 C:72 17.21 -10.28 C:79 17.21 -13.05 C:85 18.11 -13.83 C:71 14.83 -13.05 C:54 18.44 -12.36 C:50 16.02 -10.99 C:91 16.02 -12.36 42 1 -2 2 30 1 3 31 1 40 4 -1 40 5 -2 41 6 -1 43 7 -2 8 30 2 9 31 2 10 32 2 11 33 2 41 12 -2 13 14 2 13 15 1 14 18 1 15 19 2 16 17 2 16 20 1 17 24 1 18 34 2 19 34 1 20 35 2 21 24 2 21 35 1 22 23 1 22 36 1 23 41 1 25 30 1 36 25 -2 26 31 1 37 26 -1 27 32 1 38 27 -1 28 33 1 39 28 -1 29 40 1 44 29 -1 32 34 1 33 35 1 36 43 1 37 38 1 37 42 1 38 43 1 39 42 1 39 44 1 40 42 1 41 44 1 43 44 1', 'C32H37NO10', 595.351, 'C', 'obc09_5166_4', 4870, '', '', '1', 55, NULL, NULL),
(19408, '', '(1S , 4S , 5S , 6R, 7R, 8R, 9R, 10S )-1,8-Diacetoxy-9-benzoyloxy-4-hydroxy-6-nicotinoyloxydihydro-β-agarofuran', 'Terpenoids', 'Sesquiterpenoids', 'Agarofurans', '[H][C@:7]34[C@@H:8](O[C:8001]([CH3:8002])=O)[C@H:9](O[C:9001](=O)[c:9002]1[cH:9007][cH:9006][cH:9005][cH:9004][cH:9003]1)[C@:10]2([CH3:14])[C@@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][CH2:3][C@:4]([CH3:15])(O)[C@@:5]2(O[C@@:11]3([CH3:13])[CH3:12])[C@@H:6]4O[C:6001](=O)[c:6002]5[cH:6006][cH:6005][cH:6004]n[cH:6003]5', '[H][C@]34[C@@H](OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]2(C)[C@@H](OC(C)=O)CC[C@](C)(O)[C@@]2(O[C@@]3(C)C)[C@@H]4OC(=O)c5cccnc5', '[H][C@:53]34[C@@H:71](O[C:169]([CH3:21])=O)[C@H:75](O[C:165](=O)[c:128]1[cH:130][cH:128][cH:139][cH:128][cH:130]1)[C@:51]2([CH3:19])[C@@H:76](O[C:170]([CH3:21])=O)[CH2:23][CH2:38][C@:72]([CH3:24])(O)[C@@:92]2(O[C@@:84]3([CH3:25])[CH3:30])[C@@H:78]4O[C:163](=O)[c:134]5[cH:138][cH:123][cH:150]n[cH:148]5', '44 48 H 19.05 -13.12 C:1002 13.65 -6.88 C:8002 22.11 -10.48 C:13 18.53 -15.19 C:12 19.46 -14.18 C:15 15.61 -14.31 C:14 16.05 -9.64 O 12.43 -8.98 O 20.85 -12.53 O 19.65 -8.95 O 18.42 -16.71 O 14.20 -14.34 C:9005 18.42 -4.08 C:9006 19.65 -4.78 C:9004 17.21 -4.78 C:6005 13.57 -16.71 C:6004 13.57 -18.11 C:9007 19.65 -6.19 C:9003 17.21 -6.19 C:6006 14.78 -16.01 C:6003 16.00 -18.11 C:2 13.65 -11.06 C:3 13.65 -12.43 N 14.78 -18.81 O 14.87 -8.98 O 19.68 -10.39 O 17.21 -8.98 O 17.21 -14.62 O 16.25 -13.89 C:1001 13.65 -8.26 C:8001 20.85 -11.13 C:9001 18.42 -8.26 C:6001 17.21 -16.01 C:9002 18.42 -6.88 C:6002 16.00 -16.71 C:1 14.87 -10.34 C:8 18.42 -11.06 C:9 17.21 -10.34 C:6 17.21 -13.12 C:11 18.13 -13.89 C:4 14.87 -13.12 C:7 18.42 -12.43 C:10 16.05 -11.06 C:5 16.05 -12.43 42 1 -2 2 30 1 3 31 1 40 4 -1 40 5 -2 41 6 -2 43 7 -2 8 30 2 9 31 2 10 32 2 11 33 2 41 12 -1 13 14 2 13 15 1 14 18 1 15 19 2 16 17 2 16 20 1 17 24 1 18 34 2 19 34 1 20 35 2 21 24 2 21 35 1 22 23 1 22 36 1 23 41 1 25 30 1 36 25 -2 26 31 1 37 26 -2 27 32 1 38 27 -1 28 33 1 39 28 -1 29 40 1 44 29 -1 32 34 1 33 35 1 36 43 1 37 38 1 37 42 1 38 43 1 39 42 1 39 44 1 40 42 1 41 44 1 43 44 1', '44 48 H 19.05 -13.12 C 13.65 -6.88 C 22.11 -10.48 C 18.53 -15.19 C 19.46 -14.18 C 15.61 -14.31 C 16.05 -9.64 O 12.43 -8.98 O 20.85 -12.53 O 19.65 -8.95 O 18.42 -16.71 O 14.20 -14.34 C 18.42 -4.08 C 19.65 -4.78 C 17.21 -4.78 C 13.57 -16.71 C 13.57 -18.11 C 19.65 -6.19 C 17.21 -6.19 C 14.78 -16.01 C 16.00 -18.11 C 13.65 -11.06 C 13.65 -12.43 N 14.78 -18.81 O 14.87 -8.98 O 19.68 -10.39 O 17.21 -8.98 O 17.21 -14.62 O 16.25 -13.89 C 13.65 -8.26 C 20.85 -11.13 C 18.42 -8.26 C 17.21 -16.01 C 18.42 -6.88 C 16.00 -16.71 C 14.87 -10.34 C 18.42 -11.06 C 17.21 -10.34 C 17.21 -13.12 C 18.13 -13.89 C 14.87 -13.12 C 18.42 -12.43 C 16.05 -11.06 C 16.05 -12.43 42 1 -2 2 30 1 3 31 1 40 4 -1 40 5 -2 41 6 -2 43 7 -2 8 30 2 9 31 2 10 32 2 11 33 2 41 12 -1 13 14 2 13 15 1 14 18 1 15 19 2 16 17 2 16 20 1 17 24 1 18 34 2 19 34 1 20 35 2 21 24 2 21 35 1 22 23 1 22 36 1 23 41 1 25 30 1 36 25 -2 26 31 1 37 26 -2 27 32 1 38 27 -1 28 33 1 39 28 -1 29 40 1 44 29 -1 32 34 1 33 35 1 36 43 1 37 38 1 37 42 1 38 43 1 39 42 1 39 44 1 40 42 1 41 44 1 43 44 1', '44 48 H 19.05 -13.12 C:21 13.65 -6.88 C:21 22.11 -10.48 C:25 18.53 -15.19 C:30 19.46 -14.18 C:24 15.61 -14.31 C:19 16.05 -9.64 O 12.43 -8.98 O 20.85 -12.53 O 19.65 -8.95 O 18.42 -16.71 O 14.20 -14.34 C:139 18.42 -4.08 C:128 19.65 -4.78 C:128 17.21 -4.78 C:123 13.57 -16.71 C:150 13.57 -18.11 C:130 19.65 -6.19 C:130 17.21 -6.19 C:138 14.78 -16.01 C:148 16.00 -18.11 C:23 13.65 -11.06 C:38 13.65 -12.43 N 14.78 -18.81 O 14.87 -8.98 O 19.68 -10.39 O 17.21 -8.98 O 17.21 -14.62 O 16.25 -13.89 C:170 13.65 -8.26 C:169 20.85 -11.13 C:165 18.42 -8.26 C:163 17.21 -16.01 C:128 18.42 -6.88 C:134 16.00 -16.71 C:76 14.87 -10.34 C:71 18.42 -11.06 C:75 17.21 -10.34 C:78 17.21 -13.12 C:84 18.13 -13.89 C:72 14.87 -13.12 C:53 18.42 -12.43 C:51 16.05 -11.06 C:92 16.05 -12.43 42 1 -2 2 30 1 3 31 1 40 4 -1 40 5 -2 41 6 -2 43 7 -2 8 30 2 9 31 2 10 32 2 11 33 2 41 12 -1 13 14 2 13 15 1 14 18 1 15 19 2 16 17 2 16 20 1 17 24 1 18 34 2 19 34 1 20 35 2 21 24 2 21 35 1 22 23 1 22 36 1 23 41 1 25 30 1 36 25 -2 26 31 1 37 26 -2 27 32 1 38 27 -1 28 33 1 39 28 -1 29 40 1 44 29 -1 32 34 1 33 35 1 36 43 1 37 38 1 37 42 1 38 43 1 39 42 1 39 44 1 40 42 1 41 44 1 43 44 1', 'C32H37NO10', 595.351, 'C', 'obc09_5166_9', 4870, '', '', '1', 55, NULL, NULL),
(19409, '', '( 1S , 4R, 5S , 6R, 7R, 8S , 9R, 10S ) -1,8-Diacetoxy -6,9-dibenzoyl-oxydihydro-β-agarofuran', 'Terpenoids', 'Sesquiterpenoids', 'Agarofurans', '[H][C@:7]34[C@H:8](O[C:8001]([CH3:8002])=O)[C@H:9](O[C:9001](=O)[c:9002]1[cH:9007][cH:9006][cH:9005][cH:9004][cH:9003]1)[C@:10]2([CH3:14])[C@@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][CH2:3][C@@H:4]([CH3:15])[C@@:5]2(O[C@@:11]3([CH3:13])[CH3:12])[C@@H:6]4O[C:6001](=O)[c:6002]5[cH:6003][cH:6004][cH:6005][cH:6006][cH:6007]5', '[H][C@]34[C@H](OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]2(C)[C@@H](OC(C)=O)CC[C@@H](C)[C@@]2(O[C@@]3(C)C)[C@@H]4OC(=O)c5ccccc5', '[H][C@:54]34[C@H:69](O[C:169]([CH3:21])=O)[C@H:72](O[C:166](=O)[c:129]1[cH:130][cH:130][cH:133][cH:130][cH:130]1)[C@:49]2([CH3:19])[C@@H:73](O[C:170]([CH3:21])=O)[CH2:22][CH2:27][C@@H:34]([CH3:17])[C@@:90]2(O[C@@:83]3([CH3:26])[CH3:31])[C@@H:78]4O[C:165](=O)[c:129]5[cH:129][cH:128][cH:133][cH:128][cH:129]5', '43 47 H 19.05 -13.11 C:1002 13.64 -6.88 C:8002 22.11 -10.46 C:15 14.85 -14.51 C:13 18.52 -15.18 C:12 19.46 -14.17 C:14 16.04 -9.63 O 12.42 -8.97 O 20.85 -12.52 O 19.64 -8.94 O 18.41 -16.70 C:9005 18.41 -4.08 C:6005 13.56 -18.10 C:9006 19.64 -4.78 C:9004 17.20 -4.78 C:6004 14.77 -18.80 C:6006 13.56 -16.70 C:9007 19.64 -6.19 C:9003 17.20 -6.19 C:6003 15.99 -18.10 C:6007 14.77 -16.00 C:3 13.64 -12.42 C:2 13.64 -11.05 O 14.85 -8.97 O 19.67 -10.37 O 17.20 -8.97 O 17.20 -14.61 O 16.24 -13.88 C:1001 13.64 -8.26 C:8001 20.85 -11.12 C:9001 18.41 -8.26 C:6001 17.20 -16.00 C:9002 18.41 -6.88 C:6002 15.99 -16.70 C:4 14.85 -13.11 C:1 14.85 -10.32 C:8 18.41 -11.05 C:9 17.20 -10.32 C:6 17.20 -13.11 C:11 18.12 -13.88 C:7 18.41 -12.42 C:10 16.04 -11.05 C:5 16.04 -12.42 41 1 -2 2 29 1 3 30 1 35 4 -2 40 5 -1 40 6 -2 42 7 -2 8 29 2 9 30 2 10 31 2 11 32 2 12 14 2 12 15 1 13 16 1 13 17 2 14 18 1 15 19 2 16 20 2 17 21 1 18 33 2 19 33 1 20 34 1 21 34 2 22 23 1 22 35 1 23 36 1 24 29 1 36 24 -2 25 30 1 37 25 -1 26 31 1 38 26 -1 27 32 1 39 27 -1 28 40 1 43 28 -1 31 33 1 32 34 1 35 43 1 36 42 1 37 38 1 37 41 1 38 42 1 39 41 1 39 43 1 40 41 1 42 43 1', '43 47 H 19.05 -13.11 C 13.64 -6.88 C 22.11 -10.46 C 14.85 -14.51 C 18.52 -15.18 C 19.46 -14.17 C 16.04 -9.63 O 12.42 -8.97 O 20.85 -12.52 O 19.64 -8.94 O 18.41 -16.70 C 18.41 -4.08 C 13.56 -18.10 C 19.64 -4.78 C 17.20 -4.78 C 14.77 -18.80 C 13.56 -16.70 C 19.64 -6.19 C 17.20 -6.19 C 15.99 -18.10 C 14.77 -16.00 C 13.64 -12.42 C 13.64 -11.05 O 14.85 -8.97 O 19.67 -10.37 O 17.20 -8.97 O 17.20 -14.61 O 16.24 -13.88 C 13.64 -8.26 C 20.85 -11.12 C 18.41 -8.26 C 17.20 -16.00 C 18.41 -6.88 C 15.99 -16.70 C 14.85 -13.11 C 14.85 -10.32 C 18.41 -11.05 C 17.20 -10.32 C 17.20 -13.11 C 18.12 -13.88 C 18.41 -12.42 C 16.04 -11.05 C 16.04 -12.42 41 1 -2 2 29 1 3 30 1 35 4 -2 40 5 -1 40 6 -2 42 7 -2 8 29 2 9 30 2 10 31 2 11 32 2 12 14 2 12 15 1 13 16 1 13 17 2 14 18 1 15 19 2 16 20 2 17 21 1 18 33 2 19 33 1 20 34 1 21 34 2 22 23 1 22 35 1 23 36 1 24 29 1 36 24 -2 25 30 1 37 25 -1 26 31 1 38 26 -1 27 32 1 39 27 -1 28 40 1 43 28 -1 31 33 1 32 34 1 35 43 1 36 42 1 37 38 1 37 41 1 38 42 1 39 41 1 39 43 1 40 41 1 42 43 1', '43 47 H 19.05 -13.11 C:21 13.64 -6.88 C:21 22.11 -10.46 C:17 14.85 -14.51 C:26 18.52 -15.18 C:31 19.46 -14.17 C:19 16.04 -9.63 O 12.42 -8.97 O 20.85 -12.52 O 19.64 -8.94 O 18.41 -16.70 C:133 18.41 -4.08 C:133 13.56 -18.10 C:130 19.64 -4.78 C:130 17.20 -4.78 C:128 14.77 -18.80 C:128 13.56 -16.70 C:130 19.64 -6.19 C:130 17.20 -6.19 C:129 15.99 -18.10 C:129 14.77 -16.00 C:27 13.64 -12.42 C:22 13.64 -11.05 O 14.85 -8.97 O 19.67 -10.37 O 17.20 -8.97 O 17.20 -14.61 O 16.24 -13.88 C:170 13.64 -8.26 C:169 20.85 -11.12 C:166 18.41 -8.26 C:165 17.20 -16.00 C:129 18.41 -6.88 C:129 15.99 -16.70 C:34 14.85 -13.11 C:73 14.85 -10.32 C:69 18.41 -11.05 C:72 17.20 -10.32 C:78 17.20 -13.11 C:83 18.12 -13.88 C:54 18.41 -12.42 C:49 16.04 -11.05 C:90 16.04 -12.42 41 1 -2 2 29 1 3 30 1 35 4 -2 40 5 -1 40 6 -2 42 7 -2 8 29 2 9 30 2 10 31 2 11 32 2 12 14 2 12 15 1 13 16 1 13 17 2 14 18 1 15 19 2 16 20 2 17 21 1 18 33 2 19 33 1 20 34 1 21 34 2 22 23 1 22 35 1 23 36 1 24 29 1 36 24 -2 25 30 1 37 25 -1 26 31 1 38 26 -1 27 32 1 39 27 -1 28 40 1 43 28 -1 31 33 1 32 34 1 35 43 1 36 42 1 37 38 1 37 41 1 38 42 1 39 41 1 39 43 1 40 41 1 42 43 1', 'C33H38O9', 578.356, 'C', 'obc09_5166_10', 4870, '', '', '1', 55, NULL, NULL),
(19410, '', '(1S ,4R,5S ,6R,7R,9S ,10S )-1-Acetoxy-9-trans-cinnamoyloxy-6-hydroxydihydro-β-agarofuran', 'Terpenoids', 'Sesquiterpenoids', 'Agarofurans', '[H][C@:7]34[CH2:8][C@H:9](O[C:9001](=O)[CH:9002]=[CH:9003][c:9004]1[cH:9005][cH:9006][cH:9007][cH:9008][cH:9009]1)[C@:10]2([CH3:14])[C@@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][CH2:3][C@@H:4]([CH3:15])[C@@:5]2(O[C@:11]3([CH3:12])[CH3:13])[C@@H:6]4O', '[H][C@]34C[C@H](OC(=O)C=Cc1ccccc1)[C@]2(C)[C@@H](OC(C)=O)CC[C@@H](C)[C@@]2(O[C@]3(C)C)[C@@H]4O', '[H][C@:51]34[CH2:32][C@H:73](O[C:166](=O)[CH:118]=[CH:145][c:133]1[cH:128][cH:129][cH:130][cH:129][cH:128]1)[C@:50]2([CH3:19])[C@@H:73](O[C:170]([CH3:21])=O)[CH2:21][CH2:27][C@@H:33]([CH3:18])[C@@:91]2(O[C@:82]3([CH3:31])[CH3:26])[C@@H:78]4O', '33 36 H 19.66 -15.96 C:1002 14.23 -9.70 C:15 15.45 -17.35 C:12 20.07 -17.01 C:13 19.13 -18.01 C:14 16.65 -12.49 O 13.01 -11.80 O 20.24 -11.77 O 17.80 -17.45 C:9002 19.02 -9.70 C:9003 20.24 -8.99 C:9007 20.24 -4.79 C:9006 19.02 -5.49 C:9008 21.46 -5.49 C:9005 19.02 -6.89 C:9009 21.46 -6.89 C:3 14.23 -15.28 C:2 14.23 -13.91 C:8 19.02 -13.91 O 15.45 -11.80 O 17.80 -11.80 O 16.85 -16.73 C:1001 14.23 -11.10 C:9001 19.02 -11.10 C:9004 20.24 -7.59 C:4 15.45 -15.96 C:6 17.80 -15.96 C:1 15.45 -13.20 C:9 17.80 -13.20 C:11 18.73 -16.73 C:7 19.02 -15.28 C:10 16.65 -13.91 C:5 16.65 -15.28 31 1 -2 2 23 1 26 3 -2 30 4 -2 30 5 -1 32 6 -2 7 23 2 8 24 2 27 9 -1 10 11 2 10 24 1 11 25 1 12 13 1 12 14 2 13 15 2 14 16 1 15 25 1 16 25 2 17 18 1 17 26 1 18 28 1 19 29 1 19 31 1 20 23 1 28 20 -2 21 24 1 29 21 -1 22 30 1 33 22 -1 26 33 1 27 31 1 27 33 1 28 32 1 29 32 1 30 31 1 32 33 1', '33 36 H 19.66 -15.96 C 14.23 -9.70 C 15.45 -17.35 C 20.07 -17.01 C 19.13 -18.01 C 16.65 -12.49 O 13.01 -11.80 O 20.24 -11.77 O 17.80 -17.45 C 19.02 -9.70 C 20.24 -8.99 C 20.24 -4.79 C 19.02 -5.49 C 21.46 -5.49 C 19.02 -6.89 C 21.46 -6.89 C 14.23 -15.28 C 14.23 -13.91 C 19.02 -13.91 O 15.45 -11.80 O 17.80 -11.80 O 16.85 -16.73 C 14.23 -11.10 C 19.02 -11.10 C 20.24 -7.59 C 15.45 -15.96 C 17.80 -15.96 C 15.45 -13.20 C 17.80 -13.20 C 18.73 -16.73 C 19.02 -15.28 C 16.65 -13.91 C 16.65 -15.28 31 1 -2 2 23 1 26 3 -2 30 4 -2 30 5 -1 32 6 -2 7 23 2 8 24 2 27 9 -1 10 11 2 10 24 1 11 25 1 12 13 1 12 14 2 13 15 2 14 16 1 15 25 1 16 25 2 17 18 1 17 26 1 18 28 1 19 29 1 19 31 1 20 23 1 28 20 -2 21 24 1 29 21 -1 22 30 1 33 22 -1 26 33 1 27 31 1 27 33 1 28 32 1 29 32 1 30 31 1 32 33 1', '33 36 H 19.66 -15.96 C:21 14.23 -9.70 C:18 15.45 -17.35 C:31 20.07 -17.01 C:26 19.13 -18.01 C:19 16.65 -12.49 O 13.01 -11.80 O 20.24 -11.77 O 17.80 -17.45 C:118 19.02 -9.70 C:145 20.24 -8.99 C:130 20.24 -4.79 C:129 19.02 -5.49 C:129 21.46 -5.49 C:128 19.02 -6.89 C:128 21.46 -6.89 C:27 14.23 -15.28 C:21 14.23 -13.91 C:32 19.02 -13.91 O 15.45 -11.80 O 17.80 -11.80 O 16.85 -16.73 C:170 14.23 -11.10 C:166 19.02 -11.10 C:133 20.24 -7.59 C:33 15.45 -15.96 C:78 17.80 -15.96 C:73 15.45 -13.20 C:73 17.80 -13.20 C:82 18.73 -16.73 C:51 19.02 -15.28 C:50 16.65 -13.91 C:91 16.65 -15.28 31 1 -2 2 23 1 26 3 -2 30 4 -2 30 5 -1 32 6 -2 7 23 2 8 24 2 27 9 -1 10 11 2 10 24 1 11 25 1 12 13 1 12 14 2 13 15 2 14 16 1 15 25 1 16 25 2 17 18 1 17 26 1 18 28 1 19 29 1 19 31 1 20 23 1 28 20 -2 21 24 1 29 21 -1 22 30 1 33 22 -1 26 33 1 27 31 1 27 33 1 28 32 1 29 32 1 30 31 1 32 33 1', 'C26H34O6', 442.283, 'C', 'obc09_5166_13', 4870, '', '', '1', 55, NULL, NULL),
(19411, 'Teucmosin', '', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[H][C@:5]12[C:6](=O)O[C@@H:10]([CH2:9][CH2:8][C:7]([CH3:15])=O)[C@@:1]1([CH3:14])[CH2:2][CH2:3][C@@H:4]2[CH:11]([CH3:12])[CH3:13]', '[H][C@]12C(=O)O[C@@H](CCC(C)=O)[C@@]1(C)CC[C@@H]2C(C)C', '[H][C@:56]12[C:180](=O)O[C@@H:85]([CH2:23][CH2:40][C:208]([CH3:30])=O)[C@@:51]1([CH3:22])[CH2:33][CH2:30][C@@H:51]2[CH:34]([CH3:22])[CH3:21]', '19 20 H 16.37 -13.96 C:15 21.38 -7.79 C:12 13.15 -15.01 C:13 15.48 -15.78 C:14 16.37 -10.11 O 19.03 -7.02 O 18.17 -14.69 C:8 19.55 -9.45 C:9 18.17 -9.72 C:3 14.18 -12.23 C:2 15.01 -11.07 O 18.54 -12.23 C:7 19.99 -8.09 C:6 17.72 -13.38 C:11 14.55 -14.71 C:10 17.72 -11.07 C:4 15.01 -13.38 C:1 16.37 -11.52 C:5 16.37 -12.93 19 1 -1 2 13 1 3 15 1 4 15 1 18 5 -1 6 13 2 7 14 2 8 9 1 8 13 1 16 9 -2 10 11 1 10 17 1 11 18 1 12 14 1 12 16 1 14 19 1 17 15 -1 16 18 1 17 19 1 18 19 1', '19 20 H 16.37 -13.96 C 21.38 -7.79 C 13.15 -15.01 C 15.48 -15.78 C 16.37 -10.11 O 19.03 -7.02 O 18.17 -14.69 C 19.55 -9.45 C 18.17 -9.72 C 14.18 -12.23 C 15.01 -11.07 O 18.54 -12.23 C 19.99 -8.09 C 17.72 -13.38 C 14.55 -14.71 C 17.72 -11.07 C 15.01 -13.38 C 16.37 -11.52 C 16.37 -12.93 19 1 -1 2 13 1 3 15 1 4 15 1 18 5 -1 6 13 2 7 14 2 8 9 1 8 13 1 16 9 -2 10 11 1 10 17 1 11 18 1 12 14 1 12 16 1 14 19 1 17 15 -1 16 18 1 17 19 1 18 19 1', '19 20 H 16.37 -13.96 C:30 21.38 -7.79 C:22 13.15 -15.01 C:21 15.48 -15.78 C:22 16.37 -10.11 O 19.03 -7.02 O 18.17 -14.69 C:40 19.55 -9.45 C:23 18.17 -9.72 C:30 14.18 -12.23 C:33 15.01 -11.07 O 18.54 -12.23 C:208 19.99 -8.09 C:180 17.72 -13.38 C:34 14.55 -14.71 C:85 17.72 -11.07 C:51 15.01 -13.38 C:51 16.37 -11.52 C:56 16.37 -12.93 19 1 -1 2 13 1 3 15 1 4 15 1 18 5 -1 6 13 2 7 14 2 8 9 1 8 13 1 16 9 -2 10 11 1 10 17 1 11 18 1 12 14 1 12 16 1 14 19 1 17 15 -1 16 18 1 17 19 1 18 19 1', 'C15H24O3', 252.167, 'C', 'ph09_1435_1', 4871, '', '', '1', 55, NULL, NULL),
(19412, '', '4α-Hydroxy-homalomenol C', 'Terpenoids', 'Sesquiterpenoids', 'Isodaucanes', '[H][C@:6]13O[C@:10](O)([CH2:9][CH2:8][C@@:7]1([CH3:14])O)[C@@:1]2([CH3:15])[CH2:2][CH2:3][C@:4](O)([CH:11]([CH3:13])[CH3:12])[C@:5]23[H]', '[H][C@]13O[C@](O)(CC[C@@]1(C)O)[C@@]2(C)CC[C@](O)(C(C)C)[C@]23[H]', '[H][C@:82]13O[C@:106](O)([CH2:33][CH2:34][C@@:69]1([CH3:23])O)[C@@:53]2([CH3:27])[CH2:34][CH2:39][C@:88](O)([CH:34]([CH3:17])[CH3:18])[C@:59]23[H]', '21 23 H 17.82 -13.62 H 17.01 -12.63 C:13 15.93 -14.17 C:12 13.81 -12.94 C:14 20.65 -13.92 C:15 17.80 -8.92 O 19.32 -14.40 O 19.13 -8.39 O 14.52 -11.70 C:8 20.55 -11.98 C:2 16.65 -9.51 C:9 20.36 -10.56 C:3 15.49 -10.34 O 19.13 -11.45 C:11 15.21 -12.94 C:7 19.57 -13.01 C:1 17.80 -10.34 C:6 18.15 -12.89 C:10 19.13 -9.83 C:4 15.93 -11.70 C:5 17.34 -11.70 18 1 -2 21 2 -1 3 15 1 4 15 1 16 5 -2 17 6 -1 16 7 -1 19 8 -2 20 9 -2 10 12 1 10 16 1 11 13 1 11 17 1 12 19 1 13 20 1 14 18 1 14 19 1 20 15 -1 16 18 1 17 19 1 17 21 1 18 21 1 20 21 1', '21 23 H 17.82 -13.62 H 17.01 -12.63 C 15.93 -14.17 C 13.81 -12.94 C 20.65 -13.92 C 17.80 -8.92 O 19.32 -14.40 O 19.13 -8.39 O 14.52 -11.70 C 20.55 -11.98 C 16.65 -9.51 C 20.36 -10.56 C 15.49 -10.34 O 19.13 -11.45 C 15.21 -12.94 C 19.57 -13.01 C 17.80 -10.34 C 18.15 -12.89 C 19.13 -9.83 C 15.93 -11.70 C 17.34 -11.70 18 1 -2 21 2 -1 3 15 1 4 15 1 16 5 -2 17 6 -1 16 7 -1 19 8 -2 20 9 -2 10 12 1 10 16 1 11 13 1 11 17 1 12 19 1 13 20 1 14 18 1 14 19 1 20 15 -1 16 18 1 17 19 1 17 21 1 18 21 1 20 21 1', '21 23 H 17.82 -13.62 H 17.01 -12.63 C:17 15.93 -14.17 C:18 13.81 -12.94 C:23 20.65 -13.92 C:27 17.80 -8.92 O 19.32 -14.40 O 19.13 -8.39 O 14.52 -11.70 C:34 20.55 -11.98 C:34 16.65 -9.51 C:33 20.36 -10.56 C:39 15.49 -10.34 O 19.13 -11.45 C:34 15.21 -12.94 C:69 19.57 -13.01 C:53 17.80 -10.34 C:82 18.15 -12.89 C:106 19.13 -9.83 C:88 15.93 -11.70 C:59 17.34 -11.70 18 1 -2 21 2 -1 3 15 1 4 15 1 16 5 -2 17 6 -1 16 7 -1 19 8 -2 20 9 -2 10 12 1 10 16 1 11 13 1 11 17 1 12 19 1 13 20 1 14 18 1 14 19 1 20 15 -1 16 18 1 17 19 1 17 21 1 18 21 1 20 21 1', 'C15H26O4', 270.174, 'A', 'ph09_1435_2', 4871, '', '', '1', 55, NULL, NULL),
(19413, '', '1β,4β,7α-Trihydroxy-8,9-eudesmene', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:5]12[CH2:6][C@:7](O)([CH:11]([CH3:13])[CH3:12])[CH:8]=[CH:9][C@@:10]1([CH3:14])[C@H:1](O)[CH2:2][CH2:3][C@:4]2([CH3:15])O', '[H][C@@]12C[C@](O)(C(C)C)C=C[C@@]1(C)[C@H](O)CC[C@]2(C)O', '[H][C@@:44]12[CH2:23][C@:83](O)([CH:32]([CH3:18])[CH3:17])[CH:124]=[CH:142][C@@:41]1([CH3:14])[C@H:74](O)[CH2:27][CH2:40][C@:70]2([CH3:30])O', '19 20 H 16.03 -13.14 C:13 20.95 -12.13 C:12 19.73 -14.25 C:15 15.51 -14.07 C:14 16.03 -9.27 O 14.81 -8.58 O 14.12 -14.07 O 18.51 -13.53 C:9 17.26 -9.98 C:8 18.51 -10.70 C:2 13.57 -10.70 C:3 13.57 -12.13 C:6 17.26 -12.84 C:11 19.73 -12.84 C:1 14.81 -9.98 C:4 14.81 -12.84 C:10 16.03 -10.70 C:7 18.51 -12.13 C:5 16.03 -12.13 19 1 -2 2 14 1 3 14 1 16 4 -2 17 5 -1 15 6 -1 16 7 -1 18 8 -2 9 10 2 9 17 1 10 18 1 11 12 1 11 15 1 12 16 1 13 18 1 13 19 1 18 14 -1 15 17 1 16 19 1 17 19 1', '19 20 H 16.03 -13.14 C 20.95 -12.13 C 19.73 -14.25 C 15.51 -14.07 C 16.03 -9.27 O 14.81 -8.58 O 14.12 -14.07 O 18.51 -13.53 C 17.26 -9.98 C 18.51 -10.70 C 13.57 -10.70 C 13.57 -12.13 C 17.26 -12.84 C 19.73 -12.84 C 14.81 -9.98 C 14.81 -12.84 C 16.03 -10.70 C 18.51 -12.13 C 16.03 -12.13 19 1 -2 2 14 1 3 14 1 16 4 -2 17 5 -1 15 6 -1 16 7 -1 18 8 -2 9 10 2 9 17 1 10 18 1 11 12 1 11 15 1 12 16 1 13 18 1 13 19 1 18 14 -1 15 17 1 16 19 1 17 19 1', '19 20 H 16.03 -13.14 C:18 20.95 -12.13 C:17 19.73 -14.25 C:30 15.51 -14.07 C:14 16.03 -9.27 O 14.81 -8.58 O 14.12 -14.07 O 18.51 -13.53 C:142 17.26 -9.98 C:124 18.51 -10.70 C:27 13.57 -10.70 C:40 13.57 -12.13 C:23 17.26 -12.84 C:32 19.73 -12.84 C:74 14.81 -9.98 C:70 14.81 -12.84 C:41 16.03 -10.70 C:83 18.51 -12.13 C:44 16.03 -12.13 19 1 -2 2 14 1 3 14 1 16 4 -2 17 5 -1 15 6 -1 16 7 -1 18 8 -2 9 10 2 9 17 1 10 18 1 11 12 1 11 15 1 12 16 1 13 18 1 13 19 1 18 14 -1 15 17 1 16 19 1 17 19 1', 'C15H26O3', 254.167, 'D', 'ph09_1435_3', 4871, '', '', '1', 55, NULL, NULL),
(19414, '', '4β-Hydroxy-11,12,13-trinor-5-eudesmen-1,7-dione', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[CH3:15][C@:4]1(O)[CH2:3][CH2:2][C:1](=O)[C@:10]2([CH3:14])[CH2:9][CH2:8][C:7](=O)[CH:6]=[C:5]12', 'C[C@]1(O)CCC(=O)[C@]2(C)CCC(=O)C=C12', '[CH3:27][C@:70]1(O)[CH2:37][CH2:34][C:212](=O)[C@:50]2([CH3:25])[CH2:33][CH2:34][C:199](=O)[CH:123]=[C:171]12', '15 16 C:15 16.11 -14.12 C:14 16.62 -9.40 O 20.25 -12.91 O 15.42 -8.72 O 14.74 -14.12 C:6 17.83 -12.91 C:8 19.06 -10.81 C:2 14.20 -10.81 C:3 14.20 -12.22 C:9 17.83 -10.10 C:7 19.06 -12.22 C:1 15.42 -10.10 C:5 16.62 -12.22 C:4 15.42 -12.91 C:10 16.62 -10.81 14 1 -2 15 2 -1 3 11 2 4 12 2 14 5 -1 6 11 1 6 13 2 7 10 1 7 11 1 8 9 1 8 12 1 9 14 1 10 15 1 12 15 1 13 14 1 13 15 1', '15 16 C 16.11 -14.12 C 16.62 -9.40 O 20.25 -12.91 O 15.42 -8.72 O 14.74 -14.12 C 17.83 -12.91 C 19.06 -10.81 C 14.20 -10.81 C 14.20 -12.22 C 17.83 -10.10 C 19.06 -12.22 C 15.42 -10.10 C 16.62 -12.22 C 15.42 -12.91 C 16.62 -10.81 14 1 -2 15 2 -1 3 11 2 4 12 2 14 5 -1 6 11 1 6 13 2 7 10 1 7 11 1 8 9 1 8 12 1 9 14 1 10 15 1 12 15 1 13 14 1 13 15 1', '15 16 C:27 16.11 -14.12 C:25 16.62 -9.40 O 20.25 -12.91 O 15.42 -8.72 O 14.74 -14.12 C:123 17.83 -12.91 C:34 19.06 -10.81 C:34 14.20 -10.81 C:37 14.20 -12.22 C:33 17.83 -10.10 C:199 19.06 -12.22 C:212 15.42 -10.10 C:171 16.62 -12.22 C:70 15.42 -12.91 C:50 16.62 -10.81 14 1 -2 15 2 -1 3 11 2 4 12 2 14 5 -1 6 11 1 6 13 2 7 10 1 7 11 1 8 9 1 8 12 1 9 14 1 10 15 1 12 15 1 13 14 1 13 15 1', 'C12H16O3', 208.127, 'P', 'ph09_1435_4', 4871, '', '', '1', 55, NULL, NULL),
(19415, '', '1β,4β-Dihydroxy-11,12,13-trinor-8,9-eudesmen-7-one', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:5]12[CH2:6][C:7](=O)[CH:8]=[CH:9][C@@:10]1([CH3:14])[C@H:1](O)[CH2:2][CH2:3][C@:4]2([CH3:15])O', '[H][C@@]12CC(=O)C=C[C@@]1(C)[C@H](O)CC[C@]2(C)O', '[H][C@@:49]12[CH2:36][C:203](=O)[CH:127]=[CH:161][C@@:43]1([CH3:14])[C@H:75](O)[CH2:28][CH2:40][C@:71]2([CH3:29])O', '16 17 H 16.63 -13.28 C:15 16.11 -14.20 C:14 16.63 -9.39 O 20.32 -12.97 O 15.41 -8.70 O 14.72 -14.20 C:8 19.11 -10.83 C:9 17.86 -10.11 C:2 14.17 -10.83 C:3 14.17 -12.26 C:6 17.86 -12.97 C:7 19.11 -12.26 C:1 15.41 -10.11 C:4 15.41 -12.97 C:5 16.63 -12.26 C:10 16.63 -10.83 15 1 -2 14 2 -2 16 3 -1 4 12 2 13 5 -1 14 6 -1 7 8 2 7 12 1 8 16 1 9 10 1 9 13 1 10 14 1 11 12 1 11 15 1 13 16 1 14 15 1 15 16 1', '16 17 H 16.63 -13.28 C 16.11 -14.20 C 16.63 -9.39 O 20.32 -12.97 O 15.41 -8.70 O 14.72 -14.20 C 19.11 -10.83 C 17.86 -10.11 C 14.17 -10.83 C 14.17 -12.26 C 17.86 -12.97 C 19.11 -12.26 C 15.41 -10.11 C 15.41 -12.97 C 16.63 -12.26 C 16.63 -10.83 15 1 -2 14 2 -2 16 3 -1 4 12 2 13 5 -1 14 6 -1 7 8 2 7 12 1 8 16 1 9 10 1 9 13 1 10 14 1 11 12 1 11 15 1 13 16 1 14 15 1 15 16 1', '16 17 H 16.63 -13.28 C:29 16.11 -14.20 C:14 16.63 -9.39 O 20.32 -12.97 O 15.41 -8.70 O 14.72 -14.20 C:127 19.11 -10.83 C:161 17.86 -10.11 C:28 14.17 -10.83 C:40 14.17 -12.26 C:36 17.86 -12.97 C:203 19.11 -12.26 C:75 15.41 -10.11 C:71 15.41 -12.97 C:49 16.63 -12.26 C:43 16.63 -10.83 15 1 -2 14 2 -2 16 3 -1 4 12 2 13 5 -1 14 6 -1 7 8 2 7 12 1 8 16 1 9 10 1 9 13 1 10 14 1 11 12 1 11 15 1 13 16 1 14 15 1 15 16 1', 'C12H18O3', 210.135, 'M', 'ph09_1435_5', 4871, '', '', '1', 55, NULL, NULL),
(19416, '', '1β,4β,7α-trihydroxyeudesmane', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:5]12[CH2:6][C@:7](O)([CH:11]([CH3:12])[CH3:13])[CH2:8][CH2:9][C@@:10]1([CH3:14])[C@H:1](O)[CH2:2][CH2:3][C@:4]2([CH3:15])O', '[H][C@@]12C[C@](O)(C(C)C)CC[C@@]1(C)[C@H](O)CC[C@]2(C)O', '[H][C@@:46]12[CH2:30][C@:75](O)([CH:41]([CH3:18])[CH3:17])[CH2:29][CH2:36][C@@:40]1([CH3:12])[C@H:81](O)[CH2:28][CH2:41][C@:72]2([CH3:30])O', '19 20 H 16.03 -13.14 C:12 19.73 -14.25 C:13 20.95 -12.13 C:15 15.51 -14.07 C:14 16.03 -9.27 O 14.81 -8.58 O 14.12 -14.07 O 18.51 -13.53 C:2 13.57 -10.70 C:3 13.57 -12.13 C:8 18.51 -10.70 C:9 17.26 -9.98 C:6 17.26 -12.84 C:11 19.73 -12.84 C:1 14.81 -9.98 C:4 14.81 -12.84 C:5 16.03 -12.13 C:7 18.51 -12.13 C:10 16.03 -10.70 17 1 -2 2 14 1 3 14 1 16 4 -2 19 5 -1 15 6 -1 16 7 -1 18 8 -2 9 10 1 9 15 1 10 16 1 11 12 1 11 18 1 12 19 1 13 17 1 13 18 1 18 14 -1 15 19 1 16 17 1 17 19 1', '19 20 H 16.03 -13.14 C 19.73 -14.25 C 20.95 -12.13 C 15.51 -14.07 C 16.03 -9.27 O 14.81 -8.58 O 14.12 -14.07 O 18.51 -13.53 C 13.57 -10.70 C 13.57 -12.13 C 18.51 -10.70 C 17.26 -9.98 C 17.26 -12.84 C 19.73 -12.84 C 14.81 -9.98 C 14.81 -12.84 C 16.03 -12.13 C 18.51 -12.13 C 16.03 -10.70 17 1 -2 2 14 1 3 14 1 16 4 -2 19 5 -1 15 6 -1 16 7 -1 18 8 -2 9 10 1 9 15 1 10 16 1 11 12 1 11 18 1 12 19 1 13 17 1 13 18 1 18 14 -1 15 19 1 16 17 1 17 19 1', '19 20 H 16.03 -13.14 C:18 19.73 -14.25 C:17 20.95 -12.13 C:30 15.51 -14.07 C:12 16.03 -9.27 O 14.81 -8.58 O 14.12 -14.07 O 18.51 -13.53 C:28 13.57 -10.70 C:41 13.57 -12.13 C:29 18.51 -10.70 C:36 17.26 -9.98 C:30 17.26 -12.84 C:41 19.73 -12.84 C:81 14.81 -9.98 C:72 14.81 -12.84 C:46 16.03 -12.13 C:75 18.51 -12.13 C:40 16.03 -10.70 17 1 -2 2 14 1 3 14 1 16 4 -2 19 5 -1 15 6 -1 16 7 -1 18 8 -2 9 10 1 9 15 1 10 16 1 11 12 1 11 18 1 12 19 1 13 17 1 13 18 1 18 14 -1 15 19 1 16 17 1 17 19 1', 'C15H28O3', 256.167, 'M', 'ph09_1435_6', 4871, 'Asignacion correcta; eliminar el que haya en NAPROC-13 si difiere en la asignaciÛn.', '', '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
(19417, '', '1β,9β-Diacetoxyeudesm-3-en-5α,6β,11βH-12,6-olide', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:7]23[CH2:8][C@H:9](O[C:9001]([CH3:9002])=O)[C@@:10]1([CH3:14])[C@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][CH:3]=[C:4]([CH3:15])[C@:5]1([H])[C@@:6]2([H])O[C:12](=O)[C@H:11]3[CH3:13]', '[H][C@@]23C[C@H](OC(C)=O)[C@@]1(C)[C@H](OC(C)=O)CC=C(C)[C@]1([H])[C@@]2([H])OC(=O)[C@H]3C', '[H][C@@:50]23[CH2:30][C@H:76](O[C:170]([CH3:21])=O)[C@@:43]1([CH3:23])[C@H:77](O[C:170]([CH3:22])=O)[CH2:29][CH:121]=[C:132]([CH3:9])[C@:50]1([H])[C@@:80]2([H])O[C:179](=O)[C@H:41]3[CH3:13]', '28 30 H 19.16 -13.47 H 17.88 -12.25 H 16.62 -13.53 C:1002 14.11 -6.77 C:9002 19.11 -6.79 C:15 15.33 -14.62 C:13 21.62 -13.35 C:14 16.62 -9.52 O 12.90 -8.87 O 20.33 -8.90 O 20.33 -16.05 C:3 14.05 -12.49 C:2 14.05 -11.01 C:8 19.16 -11.01 O 15.33 -8.87 O 17.88 -8.87 O 18.19 -14.68 C:1001 14.11 -8.17 C:9001 19.11 -8.17 C:4 15.33 -13.22 C:12 19.61 -14.79 C:11 20.23 -13.53 C:1 15.33 -10.27 C:9 17.88 -10.27 C:7 19.16 -12.49 C:6 17.88 -13.22 C:5 16.62 -12.49 C:10 16.62 -11.01 25 1 -2 26 2 -1 27 3 -2 4 18 1 5 19 1 6 20 1 22 7 -2 28 8 -1 9 18 2 10 19 2 11 21 2 12 13 1 12 20 2 13 23 1 14 24 1 14 25 1 15 18 1 23 15 -1 16 19 1 24 16 -1 17 21 1 17 26 1 20 27 1 21 22 1 22 25 1 23 28 1 24 28 1 25 26 1 26 27 1 27 28 1', '28 30 H 19.16 -13.47 H 17.88 -12.25 H 16.62 -13.53 C 14.11 -6.77 C 19.11 -6.79 C 15.33 -14.62 C 21.62 -13.35 C 16.62 -9.52 O 12.90 -8.87 O 20.33 -8.90 O 20.33 -16.05 C 14.05 -12.49 C 14.05 -11.01 C 19.16 -11.01 O 15.33 -8.87 O 17.88 -8.87 O 18.19 -14.68 C 14.11 -8.17 C 19.11 -8.17 C 15.33 -13.22 C 19.61 -14.79 C 20.23 -13.53 C 15.33 -10.27 C 17.88 -10.27 C 19.16 -12.49 C 17.88 -13.22 C 16.62 -12.49 C 16.62 -11.01 25 1 -2 26 2 -1 27 3 -2 4 18 1 5 19 1 6 20 1 22 7 -2 28 8 -1 9 18 2 10 19 2 11 21 2 12 13 1 12 20 2 13 23 1 14 24 1 14 25 1 15 18 1 23 15 -1 16 19 1 24 16 -1 17 21 1 17 26 1 20 27 1 21 22 1 22 25 1 23 28 1 24 28 1 25 26 1 26 27 1 27 28 1', '28 30 H 19.16 -13.47 H 17.88 -12.25 H 16.62 -13.53 C:22 14.11 -6.77 C:21 19.11 -6.79 C:9 15.33 -14.62 C:13 21.62 -13.35 C:23 16.62 -9.52 O 12.90 -8.87 O 20.33 -8.90 O 20.33 -16.05 C:121 14.05 -12.49 C:29 14.05 -11.01 C:30 19.16 -11.01 O 15.33 -8.87 O 17.88 -8.87 O 18.19 -14.68 C:170 14.11 -8.17 C:170 19.11 -8.17 C:132 15.33 -13.22 C:179 19.61 -14.79 C:41 20.23 -13.53 C:77 15.33 -10.27 C:76 17.88 -10.27 C:50 19.16 -12.49 C:80 17.88 -13.22 C:50 16.62 -12.49 C:43 16.62 -11.01 25 1 -2 26 2 -1 27 3 -2 4 18 1 5 19 1 6 20 1 22 7 -2 28 8 -1 9 18 2 10 19 2 11 21 2 12 13 1 12 20 2 13 23 1 14 24 1 14 25 1 15 18 1 23 15 -1 16 19 1 24 16 -1 17 21 1 17 26 1 20 27 1 21 22 1 22 25 1 23 28 1 24 28 1 25 26 1 26 27 1 27 28 1', 'C19H26O6', 350.224, 'C', 'phl08_85_1', 4872, '', '', '1', 55, NULL, NULL),
(19418, '', '1β,9β-Diacetoxyeudesm-4-en-6β,11βH-12,6-olide', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:7]23[CH2:8][C@H:9](O[C:9001]([CH3:9002])=O)[C@:10]1([CH3:14])[C:5](=[C:4]([CH3:15])[CH2:3][CH2:2][C@H:1]1O[C:1001]([CH3:1002])=O)[C@@:6]2([H])O[C:12](=O)[C@H:11]3[CH3:13]', '[H][C@@]23C[C@H](OC(C)=O)[C@]1(C)C(=C(C)CC[C@H]1OC(C)=O)[C@@]2([H])OC(=O)[C@H]3C', '[H][C@@:49]23[CH2:30][C@H:76](O[C:169]([CH3:21])=O)[C@:45]1([CH3:16])[C:129](=[C:129]([CH3:20])[CH2:31][CH2:25][C@H:75]1O[C:169]([CH3:21])=O)[C@@:81]2([H])O[C:177](=O)[C@H:41]3[CH3:13]', '27 29 H 19.14 -13.45 H 17.88 -12.23 C:1002 14.14 -6.81 C:9002 19.09 -6.83 C:15 15.35 -14.59 C:13 21.57 -13.34 C:14 16.63 -9.53 O 12.93 -8.89 O 20.30 -8.92 O 20.30 -16.00 C:3 14.08 -12.47 C:2 14.08 -11.01 C:8 19.14 -11.01 O 15.35 -8.89 O 17.88 -8.89 O 18.18 -14.65 C:1001 14.14 -8.20 C:9001 19.09 -8.20 C:4 15.35 -13.21 C:12 19.59 -14.76 C:5 16.63 -12.47 C:11 20.20 -13.51 C:1 15.35 -10.27 C:9 17.88 -10.27 C:7 19.14 -12.47 C:6 17.88 -13.21 C:10 16.63 -11.01 25 1 -2 26 2 -1 3 17 1 4 18 1 5 19 1 22 6 -2 27 7 -1 8 17 2 9 18 2 10 20 2 11 12 1 11 19 1 12 23 1 13 24 1 13 25 1 14 17 1 23 14 -1 15 18 1 24 15 -1 16 20 1 16 26 1 19 21 2 20 22 1 21 26 1 21 27 1 22 25 1 23 27 1 24 27 1 25 26 1', '27 29 H 19.14 -13.45 H 17.88 -12.23 C 14.14 -6.81 C 19.09 -6.83 C 15.35 -14.59 C 21.57 -13.34 C 16.63 -9.53 O 12.93 -8.89 O 20.30 -8.92 O 20.30 -16.00 C 14.08 -12.47 C 14.08 -11.01 C 19.14 -11.01 O 15.35 -8.89 O 17.88 -8.89 O 18.18 -14.65 C 14.14 -8.20 C 19.09 -8.20 C 15.35 -13.21 C 19.59 -14.76 C 16.63 -12.47 C 20.20 -13.51 C 15.35 -10.27 C 17.88 -10.27 C 19.14 -12.47 C 17.88 -13.21 C 16.63 -11.01 25 1 -2 26 2 -1 3 17 1 4 18 1 5 19 1 22 6 -2 27 7 -1 8 17 2 9 18 2 10 20 2 11 12 1 11 19 1 12 23 1 13 24 1 13 25 1 14 17 1 23 14 -1 15 18 1 24 15 -1 16 20 1 16 26 1 19 21 2 20 22 1 21 26 1 21 27 1 22 25 1 23 27 1 24 27 1 25 26 1', '27 29 H 19.14 -13.45 H 17.88 -12.23 C:21 14.14 -6.81 C:21 19.09 -6.83 C:20 15.35 -14.59 C:13 21.57 -13.34 C:16 16.63 -9.53 O 12.93 -8.89 O 20.30 -8.92 O 20.30 -16.00 C:31 14.08 -12.47 C:25 14.08 -11.01 C:30 19.14 -11.01 O 15.35 -8.89 O 17.88 -8.89 O 18.18 -14.65 C:169 14.14 -8.20 C:169 19.09 -8.20 C:129 15.35 -13.21 C:177 19.59 -14.76 C:129 16.63 -12.47 C:41 20.20 -13.51 C:75 15.35 -10.27 C:76 17.88 -10.27 C:49 19.14 -12.47 C:81 17.88 -13.21 C:45 16.63 -11.01 25 1 -2 26 2 -1 3 17 1 4 18 1 5 19 1 22 6 -2 27 7 -1 8 17 2 9 18 2 10 20 2 11 12 1 11 19 1 12 23 1 13 24 1 13 25 1 14 17 1 23 14 -1 15 18 1 24 15 -1 16 20 1 16 26 1 19 21 2 20 22 1 21 26 1 21 27 1 22 25 1 23 27 1 24 27 1 25 26 1', 'C19H26O6', 350.216, 'P', 'phl08_85_2', 4872, '', '', '1', 55, NULL, NULL),
(19419, '', '1α-acetoxy-4β,8α-dihydroxy-6β,9α-dibenzoyl-β-agarofuran', 'Terpenoids', 'Sesquiterpenoids', 'Agarofurans', '[H][C@:7]34[C@@H:8](O)[C@@H:9](O[C:9001](=O)[c:9002]1[cH:9007][cH:9006][cH:9005][cH:9004][cH:9003]1)[C@:10]2([CH3:14])[C@@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][CH2:3][C@:4]([CH3:15])(O)[C@@:5]2(O[C@@:11]3([CH3:13])[CH3:12])[C@@H:6]4O[C:6001](=O)[c:6002]5[cH:6007][cH:6006][cH:6005][cH:6004][cH:6003]5', '[H][C@]34[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@]2(C)[C@@H](OC(C)=O)CC[C@](C)(O)[C@@]2(O[C@@]3(C)C)[C@@H]4OC(=O)c5ccccc5', '[H][C@:54]34[C@@H:70](O)[C@@H:77](O[C:165](=O)[c:130]1[cH:130][cH:129][cH:134][cH:129][cH:130]1)[C@:50]2([CH3:13])[C@@H:78](O[C:170]([CH3:21])=O)[CH2:24][CH2:39][C@:71]([CH3:24])(O)[C@@:93]2(O[C@@:83]3([CH3:30])[CH3:24])[C@@H:76]4O[C:166](=O)[c:130]5[cH:130][cH:129][cH:133][cH:129][cH:130]5', '41 45 H 19.62 -13.16 C:1002 14.20 -6.91 C:13 19.09 -15.24 C:12 20.03 -14.22 C:15 16.14 -14.35 C:14 16.59 -9.69 O 12.99 -9.03 O 20.20 -9.03 O 16.59 -16.70 O 20.23 -10.44 O 14.74 -14.38 C:9005 19.00 -4.10 C:6005 21.46 -18.04 C:9006 20.20 -4.80 C:9004 17.77 -4.80 C:6006 20.27 -18.77 C:6004 21.43 -16.64 C:9007 20.20 -6.21 C:9003 17.77 -6.21 C:6007 19.00 -18.10 C:6003 20.20 -15.97 C:2 14.20 -11.10 C:3 14.20 -12.47 O 15.41 -9.03 O 17.77 -9.03 O 17.77 -14.66 O 16.79 -13.93 C:1001 14.20 -8.31 C:9001 19.00 -8.31 C:6001 17.77 -16.03 C:9002 19.00 -6.91 C:6002 19.00 -16.70 C:8 19.00 -11.10 C:1 15.41 -10.38 C:9 17.77 -10.38 C:6 17.77 -13.16 C:11 18.69 -13.93 C:4 15.41 -13.16 C:7 19.00 -12.47 C:10 16.59 -11.10 C:5 16.59 -12.47 39 1 -2 2 28 1 37 3 -1 37 4 -2 38 5 -2 40 6 -2 7 28 2 8 29 2 9 30 2 33 10 -2 38 11 -1 12 14 2 12 15 1 13 16 1 13 17 2 14 18 1 15 19 2 16 20 2 17 21 1 18 31 2 19 31 1 20 32 1 21 32 2 22 23 1 22 34 1 23 38 1 24 28 1 34 24 -2 25 29 1 35 25 -2 26 30 1 36 26 -1 27 37 1 41 27 -1 29 31 1 30 32 1 33 35 1 33 39 1 34 40 1 35 40 1 36 39 1 36 41 1 37 39 1 38 41 1 40 41 1', '41 45 H 19.62 -13.16 C 14.20 -6.91 C 19.09 -15.24 C 20.03 -14.22 C 16.14 -14.35 C 16.59 -9.69 O 12.99 -9.03 O 20.20 -9.03 O 16.59 -16.70 O 20.23 -10.44 O 14.74 -14.38 C 19.00 -4.10 C 21.46 -18.04 C 20.20 -4.80 C 17.77 -4.80 C 20.27 -18.77 C 21.43 -16.64 C 20.20 -6.21 C 17.77 -6.21 C 19.00 -18.10 C 20.20 -15.97 C 14.20 -11.10 C 14.20 -12.47 O 15.41 -9.03 O 17.77 -9.03 O 17.77 -14.66 O 16.79 -13.93 C 14.20 -8.31 C 19.00 -8.31 C 17.77 -16.03 C 19.00 -6.91 C 19.00 -16.70 C 19.00 -11.10 C 15.41 -10.38 C 17.77 -10.38 C 17.77 -13.16 C 18.69 -13.93 C 15.41 -13.16 C 19.00 -12.47 C 16.59 -11.10 C 16.59 -12.47 39 1 -2 2 28 1 37 3 -1 37 4 -2 38 5 -2 40 6 -2 7 28 2 8 29 2 9 30 2 33 10 -2 38 11 -1 12 14 2 12 15 1 13 16 1 13 17 2 14 18 1 15 19 2 16 20 2 17 21 1 18 31 2 19 31 1 20 32 1 21 32 2 22 23 1 22 34 1 23 38 1 24 28 1 34 24 -2 25 29 1 35 25 -2 26 30 1 36 26 -1 27 37 1 41 27 -1 29 31 1 30 32 1 33 35 1 33 39 1 34 40 1 35 40 1 36 39 1 36 41 1 37 39 1 38 41 1 40 41 1', '41 45 H 19.62 -13.16 C:21 14.20 -6.91 C:30 19.09 -15.24 C:24 20.03 -14.22 C:24 16.14 -14.35 C:13 16.59 -9.69 O 12.99 -9.03 O 20.20 -9.03 O 16.59 -16.70 O 20.23 -10.44 O 14.74 -14.38 C:134 19.00 -4.10 C:133 21.46 -18.04 C:129 20.20 -4.80 C:129 17.77 -4.80 C:129 20.27 -18.77 C:129 21.43 -16.64 C:130 20.20 -6.21 C:130 17.77 -6.21 C:130 19.00 -18.10 C:130 20.20 -15.97 C:24 14.20 -11.10 C:39 14.20 -12.47 O 15.41 -9.03 O 17.77 -9.03 O 17.77 -14.66 O 16.79 -13.93 C:170 14.20 -8.31 C:165 19.00 -8.31 C:166 17.77 -16.03 C:130 19.00 -6.91 C:130 19.00 -16.70 C:70 19.00 -11.10 C:78 15.41 -10.38 C:77 17.77 -10.38 C:76 17.77 -13.16 C:83 18.69 -13.93 C:71 15.41 -13.16 C:54 19.00 -12.47 C:50 16.59 -11.10 C:93 16.59 -12.47 39 1 -2 2 28 1 37 3 -1 37 4 -2 38 5 -2 40 6 -2 7 28 2 8 29 2 9 30 2 33 10 -2 38 11 -1 12 14 2 12 15 1 13 16 1 13 17 2 14 18 1 15 19 2 16 20 2 17 21 1 18 31 2 19 31 1 20 32 1 21 32 2 22 23 1 22 34 1 23 38 1 24 28 1 34 24 -2 25 29 1 35 25 -2 26 30 1 36 26 -1 27 37 1 41 27 -1 29 31 1 30 32 1 33 35 1 33 39 1 34 40 1 35 40 1 36 39 1 36 41 1 37 39 1 38 41 1 40 41 1', 'C31H36O9', 552.334, 'C', 'phl09_163_1', 4873, '', '', '1', 55, NULL, NULL),
(19420, '', '1α,8α-diacetyl-4β-hydroxy-6β,9α-dibenzoyl-β-agarofuran', 'Terpenoids', 'Sesquiterpenoids', 'Agarofurans', '[H][C@:7]34[C@@H:8](O[C:8001]([CH3:8002])=O)[C@@H:9](O[C:9001](=O)[c:9002]1[cH:9007][cH:9006][cH:9005][cH:9004][cH:9003]1)[C@:10]2([CH3:14])[C@@H:1](O[C:1001]([CH3:1002])=O)[CH2:2][CH2:3][C@:4]([CH3:15])(O)[C@@:5]2(O[C@@:11]3([CH3:13])[CH3:12])[C@@H:6]4O[C:6001](=O)[c:6002]5[cH:6007][cH:6006][cH:6005][cH:6004][cH:6003]5', '[H][C@]34[C@@H](OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@]2(C)[C@@H](OC(C)=O)CC[C@](C)(O)[C@@]2(O[C@@]3(C)C)[C@@H]4OC(=O)c5ccccc5', '[H][C@:53]34[C@@H:71](O[C:170]([CH3:21])=O)[C@@H:74](O[C:165](=O)[c:130]1[cH:130][cH:129][cH:134][cH:129][cH:130]1)[C@:50]2([CH3:13])[C@@H:78](O[C:170]([CH3:21])=O)[CH2:24][CH2:39][C@:71]([CH3:23])(O)[C@@:93]2(O[C@@:83]3([CH3:30])[CH3:24])[C@@H:76]4O[C:166](=O)[c:130]5[cH:130][cH:129][cH:133][cH:129][cH:130]5', '44 48 H 19.06 -13.16 C:1002 13.64 -6.91 C:8002 22.09 -10.51 C:13 18.53 -15.24 C:12 19.47 -14.22 C:15 15.58 -14.35 C:14 16.03 -9.69 O 12.43 -9.03 O 20.87 -12.58 O 19.64 -9.03 O 16.03 -16.70 O 14.18 -14.38 C:9005 18.44 -4.10 C:6005 20.90 -18.04 C:9006 19.64 -4.80 C:9004 17.21 -4.80 C:6006 19.71 -18.77 C:6004 20.87 -16.64 C:9007 19.64 -6.21 C:9003 17.21 -6.21 C:6007 18.44 -18.10 C:6003 19.64 -15.97 C:2 13.64 -11.10 C:3 13.64 -12.47 O 14.85 -9.03 O 19.67 -10.44 O 17.21 -9.03 O 17.21 -14.66 O 16.23 -13.93 C:1001 13.64 -8.31 C:8001 20.87 -11.18 C:9001 18.44 -8.31 C:6001 17.21 -16.03 C:9002 18.44 -6.91 C:6002 18.44 -16.70 C:1 14.85 -10.38 C:8 18.44 -11.10 C:9 17.21 -10.38 C:6 17.21 -13.16 C:11 18.13 -13.93 C:4 14.85 -13.16 C:7 18.44 -12.47 C:10 16.03 -11.10 C:5 16.03 -12.47 42 1 -2 2 30 1 3 31 1 40 4 -1 40 5 -2 41 6 -2 43 7 -2 8 30 2 9 31 2 10 32 2 11 33 2 41 12 -1 13 15 2 13 16 1 14 17 1 14 18 2 15 19 1 16 20 2 17 21 2 18 22 1 19 34 2 20 34 1 21 35 1 22 35 2 23 24 1 23 36 1 24 41 1 25 30 1 36 25 -2 26 31 1 37 26 -2 27 32 1 38 27 -2 28 33 1 39 28 -1 29 40 1 44 29 -1 32 34 1 33 35 1 36 43 1 37 38 1 37 42 1 38 43 1 39 42 1 39 44 1 40 42 1 41 44 1 43 44 1', '44 48 H 19.06 -13.16 C 13.64 -6.91 C 22.09 -10.51 C 18.53 -15.24 C 19.47 -14.22 C 15.58 -14.35 C 16.03 -9.69 O 12.43 -9.03 O 20.87 -12.58 O 19.64 -9.03 O 16.03 -16.70 O 14.18 -14.38 C 18.44 -4.10 C 20.90 -18.04 C 19.64 -4.80 C 17.21 -4.80 C 19.71 -18.77 C 20.87 -16.64 C 19.64 -6.21 C 17.21 -6.21 C 18.44 -18.10 C 19.64 -15.97 C 13.64 -11.10 C 13.64 -12.47 O 14.85 -9.03 O 19.67 -10.44 O 17.21 -9.03 O 17.21 -14.66 O 16.23 -13.93 C 13.64 -8.31 C 20.87 -11.18 C 18.44 -8.31 C 17.21 -16.03 C 18.44 -6.91 C 18.44 -16.70 C 14.85 -10.38 C 18.44 -11.10 C 17.21 -10.38 C 17.21 -13.16 C 18.13 -13.93 C 14.85 -13.16 C 18.44 -12.47 C 16.03 -11.10 C 16.03 -12.47 42 1 -2 2 30 1 3 31 1 40 4 -1 40 5 -2 41 6 -2 43 7 -2 8 30 2 9 31 2 10 32 2 11 33 2 41 12 -1 13 15 2 13 16 1 14 17 1 14 18 2 15 19 1 16 20 2 17 21 2 18 22 1 19 34 2 20 34 1 21 35 1 22 35 2 23 24 1 23 36 1 24 41 1 25 30 1 36 25 -2 26 31 1 37 26 -2 27 32 1 38 27 -2 28 33 1 39 28 -1 29 40 1 44 29 -1 32 34 1 33 35 1 36 43 1 37 38 1 37 42 1 38 43 1 39 42 1 39 44 1 40 42 1 41 44 1 43 44 1', '44 48 H 19.06 -13.16 C:21 13.64 -6.91 C:21 22.09 -10.51 C:30 18.53 -15.24 C:24 19.47 -14.22 C:23 15.58 -14.35 C:13 16.03 -9.69 O 12.43 -9.03 O 20.87 -12.58 O 19.64 -9.03 O 16.03 -16.70 O 14.18 -14.38 C:134 18.44 -4.10 C:133 20.90 -18.04 C:129 19.64 -4.80 C:129 17.21 -4.80 C:129 19.71 -18.77 C:129 20.87 -16.64 C:130 19.64 -6.21 C:130 17.21 -6.21 C:130 18.44 -18.10 C:130 19.64 -15.97 C:24 13.64 -11.10 C:39 13.64 -12.47 O 14.85 -9.03 O 19.67 -10.44 O 17.21 -9.03 O 17.21 -14.66 O 16.23 -13.93 C:170 13.64 -8.31 C:170 20.87 -11.18 C:165 18.44 -8.31 C:166 17.21 -16.03 C:130 18.44 -6.91 C:130 18.44 -16.70 C:78 14.85 -10.38 C:71 18.44 -11.10 C:74 17.21 -10.38 C:76 17.21 -13.16 C:83 18.13 -13.93 C:71 14.85 -13.16 C:53 18.44 -12.47 C:50 16.03 -11.10 C:93 16.03 -12.47 42 1 -2 2 30 1 3 31 1 40 4 -1 40 5 -2 41 6 -2 43 7 -2 8 30 2 9 31 2 10 32 2 11 33 2 41 12 -1 13 15 2 13 16 1 14 17 1 14 18 2 15 19 1 16 20 2 17 21 2 18 22 1 19 34 2 20 34 1 21 35 1 22 35 2 23 24 1 23 36 1 24 41 1 25 30 1 36 25 -2 26 31 1 37 26 -2 27 32 1 38 27 -2 28 33 1 39 28 -1 29 40 1 44 29 -1 32 34 1 33 35 1 36 43 1 37 38 1 37 42 1 38 43 1 39 42 1 39 44 1 40 42 1 41 44 1 43 44 1', 'C33H38O10', 594.355, 'C', 'phl09_163_2', 4873, '', '', '1', 55, NULL, NULL),
(19421, '', '( 1S , 4S , 5S , 6R, 7S , 8S , 9R, 10S )-1-Acetoxy-9-benzoyloxy-8-cis-cinnamoyloxy-4,6-dihydroxydihydro-β-agarofuran', 'Terpenoids', 'Sesquiterpenoids', 'Agarofurans', '[H][C@@:7]14[C@@H:6](O)[C@:5]2(O[C@:11]1([CH3:12])[CH3:13])[C@@:4]([CH3:15])(O)[CH2:3][CH2:2][C@H:1](O[C:1001]([CH3:1002])=O)[C@@:10]2([CH3:14])[C@@H:9](O[C:9001](=O)[c:9002]3[cH:9003][cH:9004][cH:9005][cH:9006][cH:9007]3)[C@H:8]4O[C:8001](=O)[CH:8002]=[CH:8003][c:8004]5[cH:8005][cH:8006][cH:8007][cH:8008][cH:8009]5', '[H][C@@]14[C@@H](O)[C@]2(O[C@]1(C)C)[C@@](C)(O)CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@H]4OC(=O)C=Cc5ccccc5', '[H][C@@:55]14[C@@H:78](O)[C@:91]2(O[C@:85]1([CH3:30])[CH3:27])[C@@:73]([CH3:24])(O)[CH2:37][CH2:23][C@H:72](O[C:170]([CH3:20])=O)[C@@:49]2([CH3:20])[C@@H:72](O[C:165](=O)[c:129]3[cH:130][cH:129][cH:133][cH:129][cH:130]3)[C@H:69]4O[C:164](=O)[CH:119]=[CH:130][c:144]5[cH:128][cH:128][cH:134][cH:128][cH:128]5', '43 47 H 17.83 -14.80 C:1002 12.41 -8.58 C:12 18.24 -15.86 C:13 17.30 -16.87 C:15 14.37 -15.99 C:14 14.81 -11.34 O 11.18 -10.68 O 19.61 -14.21 O 18.45 -10.68 O 15.99 -16.30 O 12.96 -16.02 C:8002 20.85 -12.16 C:8003 22.06 -12.87 C:8007 22.06 -17.07 C:9005 17.21 -5.77 C:8006 20.85 -16.37 C:8008 23.28 -16.37 C:9004 15.99 -6.47 C:9006 18.42 -6.47 C:8005 20.85 -14.97 C:8009 23.28 -14.97 C:9003 15.99 -7.89 C:9007 18.42 -7.89 C:2 12.41 -12.76 C:3 12.41 -14.11 O 13.63 -10.68 O 18.45 -12.09 O 15.99 -10.68 O 15.01 -15.57 C:1001 12.41 -9.97 C:8001 19.61 -12.81 C:9001 17.21 -9.97 C:8004 22.06 -14.27 C:9002 17.21 -8.58 C:6 15.99 -14.80 C:1 13.63 -12.04 C:8 17.21 -12.76 C:9 15.99 -12.04 C:11 16.90 -15.57 C:4 13.63 -14.80 C:7 17.21 -14.11 C:10 14.81 -12.76 C:5 14.81 -14.11 41 1 -2 2 30 1 39 3 -2 39 4 -1 40 5 -2 42 6 -2 7 30 2 8 31 2 9 32 2 35 10 -1 40 11 -1 12 13 2 12 31 1 13 33 1 14 16 2 14 17 1 15 18 1 15 19 2 16 20 1 17 21 2 18 22 2 19 23 1 20 33 2 21 33 1 22 34 1 23 34 2 24 25 1 24 36 1 25 40 1 26 30 1 36 26 -2 27 31 1 37 27 -1 28 32 1 38 28 -1 29 39 1 43 29 -1 32 34 1 35 41 1 35 43 1 36 42 1 37 38 1 37 41 1 38 42 1 39 41 1 40 43 1 42 43 1', '43 47 H 17.83 -14.80 C 12.41 -8.58 C 18.24 -15.86 C 17.30 -16.87 C 14.37 -15.99 C 14.81 -11.34 O 11.18 -10.68 O 19.61 -14.21 O 18.45 -10.68 O 15.99 -16.30 O 12.96 -16.02 C 20.85 -12.16 C 22.06 -12.87 C 22.06 -17.07 C 17.21 -5.77 C 20.85 -16.37 C 23.28 -16.37 C 15.99 -6.47 C 18.42 -6.47 C 20.85 -14.97 C 23.28 -14.97 C 15.99 -7.89 C 18.42 -7.89 C 12.41 -12.76 C 12.41 -14.11 O 13.63 -10.68 O 18.45 -12.09 O 15.99 -10.68 O 15.01 -15.57 C 12.41 -9.97 C 19.61 -12.81 C 17.21 -9.97 C 22.06 -14.27 C 17.21 -8.58 C 15.99 -14.80 C 13.63 -12.04 C 17.21 -12.76 C 15.99 -12.04 C 16.90 -15.57 C 13.63 -14.80 C 17.21 -14.11 C 14.81 -12.76 C 14.81 -14.11 41 1 -2 2 30 1 39 3 -2 39 4 -1 40 5 -2 42 6 -2 7 30 2 8 31 2 9 32 2 35 10 -1 40 11 -1 12 13 2 12 31 1 13 33 1 14 16 2 14 17 1 15 18 1 15 19 2 16 20 1 17 21 2 18 22 2 19 23 1 20 33 2 21 33 1 22 34 1 23 34 2 24 25 1 24 36 1 25 40 1 26 30 1 36 26 -2 27 31 1 37 27 -1 28 32 1 38 28 -1 29 39 1 43 29 -1 32 34 1 35 41 1 35 43 1 36 42 1 37 38 1 37 41 1 38 42 1 39 41 1 40 43 1 42 43 1', '43 47 H 17.83 -14.80 C:20 12.41 -8.58 C:30 18.24 -15.86 C:27 17.30 -16.87 C:24 14.37 -15.99 C:20 14.81 -11.34 O 11.18 -10.68 O 19.61 -14.21 O 18.45 -10.68 O 15.99 -16.30 O 12.96 -16.02 C:119 20.85 -12.16 C:130 22.06 -12.87 C:134 22.06 -17.07 C:133 17.21 -5.77 C:128 20.85 -16.37 C:128 23.28 -16.37 C:129 15.99 -6.47 C:129 18.42 -6.47 C:128 20.85 -14.97 C:128 23.28 -14.97 C:130 15.99 -7.89 C:130 18.42 -7.89 C:23 12.41 -12.76 C:37 12.41 -14.11 O 13.63 -10.68 O 18.45 -12.09 O 15.99 -10.68 O 15.01 -15.57 C:170 12.41 -9.97 C:164 19.61 -12.81 C:165 17.21 -9.97 C:144 22.06 -14.27 C:129 17.21 -8.58 C:78 15.99 -14.80 C:72 13.63 -12.04 C:69 17.21 -12.76 C:72 15.99 -12.04 C:85 16.90 -15.57 C:73 13.63 -14.80 C:55 17.21 -14.11 C:49 14.81 -12.76 C:91 14.81 -14.11 41 1 -2 2 30 1 39 3 -2 39 4 -1 40 5 -2 42 6 -2 7 30 2 8 31 2 9 32 2 35 10 -1 40 11 -1 12 13 2 12 31 1 13 33 1 14 16 2 14 17 1 15 18 1 15 19 2 16 20 1 17 21 2 18 22 2 19 23 1 20 33 2 21 33 1 22 34 1 23 34 2 24 25 1 24 36 1 25 40 1 26 30 1 36 26 -2 27 31 1 37 27 -1 28 32 1 38 28 -1 29 39 1 43 29 -1 32 34 1 35 41 1 35 43 1 36 42 1 37 38 1 37 41 1 38 42 1 39 41 1 40 43 1 42 43 1', 'C33H38O9', 578.356, 'C+C', 'obc09_5166_5', 4870, '', 'el trans es np08_1331_1', '1', 55, NULL, NULL),
(19422, '', '( 1S , 4R, 5S , 6R, 7S , 8S , 9R, 10S )-1-Acetoxy-9-benzoyloxy-8-cis-cinnamoyloxy-6-hydroxydihydro-β-agarofuran', 'Terpenoids', 'Sesquiterpenoids', 'Agarofurans', '[H][C@@:7]14[C@@H:6](O)[C@:5]2(O[C@@:11]1([CH3:13])[CH3:12])[C@H:4]([CH3:15])[CH2:3][CH2:2][C@H:1](O[C:1001]([CH3:1002])=O)[C@@:10]2([CH3:14])[C@@H:9](O[C:9001](=O)[c:9002]3[cH:9007][cH:9006][cH:9005][cH:9004][cH:9003]3)[C@H:8]4O[C:8001](=O)[CH:8002]=[CH:8003][c:8004]5[cH:8005][cH:8006][cH:8007][cH:8008][cH:8009]5', '[H][C@@]14[C@@H](O)[C@]2(O[C@@]1(C)C)[C@H](C)CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@H]4OC(=O)C=Cc5ccccc5', '[H][C@@:55]14[C@@H:77](O)[C@:91]2(O[C@@:83]1([CH3:26])[CH3:31])[C@H:33]([CH3:18])[CH2:27][CH2:21][C@H:73](O[C:170]([CH3:21])=O)[C@@:49]2([CH3:19])[C@@H:73](O[C:166](=O)[c:129]3[cH:130][cH:130][cH:129][cH:130][cH:130]3)[C@H:69]4O[C:164](=O)[CH:119]=[CH:145][c:134]5[cH:128][cH:128][cH:9999][cH:128][cH:128]5', '42 46 H 17.82 -14.80 C:1002 12.40 -8.57 C:15 13.61 -16.19 C:13 17.29 -16.86 C:12 18.23 -15.86 C:14 14.81 -11.34 O 11.18 -10.68 O 19.60 -14.22 O 18.41 -10.64 O 15.97 -16.29 C:8002 20.87 -12.16 C:8003 22.09 -12.90 C:8007 22.09 -17.10 C:9005 17.18 -5.76 C:8006 20.87 -16.41 C:8008 23.30 -16.41 C:9006 18.41 -6.46 C:9004 15.97 -6.46 C:8005 20.87 -15.01 C:8009 23.30 -15.01 C:9007 18.41 -7.87 C:9003 15.97 -7.87 C:3 12.40 -14.12 C:2 12.40 -12.75 O 13.61 -10.68 O 18.44 -12.08 O 15.97 -10.68 O 15.01 -15.57 C:1001 12.40 -9.96 C:8001 19.60 -12.82 C:9001 17.18 -9.96 C:8004 22.09 -14.30 C:9002 17.18 -8.57 C:4 13.61 -14.80 C:6 15.97 -14.80 C:1 13.61 -12.03 C:8 17.18 -12.75 C:9 15.97 -12.03 C:11 16.89 -15.57 C:7 17.18 -14.12 C:10 14.81 -12.75 C:5 14.81 -14.12 40 1 -2 2 29 1 34 3 -2 39 4 -1 39 5 -2 41 6 -2 7 29 2 8 30 2 9 31 2 35 10 -1 11 12 2 11 30 1 12 32 1 13 15 1 13 16 2 14 17 2 14 18 1 15 19 2 16 20 1 17 21 1 18 22 2 19 32 1 20 32 2 21 33 2 22 33 1 23 24 1 23 34 1 24 36 1 25 29 1 36 25 -2 26 30 1 37 26 -1 27 31 1 38 27 -1 28 39 1 42 28 -1 31 33 1 34 42 1 35 40 1 35 42 1 36 41 1 37 38 1 37 40 1 38 41 1 39 40 1 41 42 1', '42 46 H 17.82 -14.80 C 12.40 -8.57 C 13.61 -16.19 C 17.29 -16.86 C 18.23 -15.86 C 14.81 -11.34 O 11.18 -10.68 O 19.60 -14.22 O 18.41 -10.64 O 15.97 -16.29 C 20.87 -12.16 C 22.09 -12.90 C 22.09 -17.10 C 17.18 -5.76 C 20.87 -16.41 C 23.30 -16.41 C 18.41 -6.46 C 15.97 -6.46 C 20.87 -15.01 C 23.30 -15.01 C 18.41 -7.87 C 15.97 -7.87 C 12.40 -14.12 C 12.40 -12.75 O 13.61 -10.68 O 18.44 -12.08 O 15.97 -10.68 O 15.01 -15.57 C 12.40 -9.96 C 19.60 -12.82 C 17.18 -9.96 C 22.09 -14.30 C 17.18 -8.57 C 13.61 -14.80 C 15.97 -14.80 C 13.61 -12.03 C 17.18 -12.75 C 15.97 -12.03 C 16.89 -15.57 C 17.18 -14.12 C 14.81 -12.75 C 14.81 -14.12 40 1 -2 2 29 1 34 3 -2 39 4 -1 39 5 -2 41 6 -2 7 29 2 8 30 2 9 31 2 35 10 -1 11 12 2 11 30 1 12 32 1 13 15 1 13 16 2 14 17 2 14 18 1 15 19 2 16 20 1 17 21 1 18 22 2 19 32 1 20 32 2 21 33 2 22 33 1 23 24 1 23 34 1 24 36 1 25 29 1 36 25 -2 26 30 1 37 26 -1 27 31 1 38 27 -1 28 39 1 42 28 -1 31 33 1 34 42 1 35 40 1 35 42 1 36 41 1 37 38 1 37 40 1 38 41 1 39 40 1 41 42 1', '42 46 H 17.82 -14.80 C:21 12.40 -8.57 C:18 13.61 -16.19 C:26 17.29 -16.86 C:31 18.23 -15.86 C:19 14.81 -11.34 O 11.18 -10.68 O 19.60 -14.22 O 18.41 -10.64 O 15.97 -16.29 C:119 20.87 -12.16 C:145 22.09 -12.90 C 22.09 -17.10 C:129 17.18 -5.76 C:128 20.87 -16.41 C:128 23.30 -16.41 C:130 18.41 -6.46 C:130 15.97 -6.46 C:128 20.87 -15.01 C:128 23.30 -15.01 C:130 18.41 -7.87 C:130 15.97 -7.87 C:27 12.40 -14.12 C:21 12.40 -12.75 O 13.61 -10.68 O 18.44 -12.08 O 15.97 -10.68 O 15.01 -15.57 C:170 12.40 -9.96 C:164 19.60 -12.82 C:166 17.18 -9.96 C:134 22.09 -14.30 C:129 17.18 -8.57 C:33 13.61 -14.80 C:77 15.97 -14.80 C:73 13.61 -12.03 C:69 17.18 -12.75 C:73 15.97 -12.03 C:83 16.89 -15.57 C:55 17.18 -14.12 C:49 14.81 -12.75 C:91 14.81 -14.12 40 1 -2 2 29 1 34 3 -2 39 4 -1 39 5 -2 41 6 -2 7 29 2 8 30 2 9 31 2 35 10 -1 11 12 2 11 30 1 12 32 1 13 15 1 13 16 2 14 17 2 14 18 1 15 19 2 16 20 1 17 21 1 18 22 2 19 32 1 20 32 2 21 33 2 22 33 1 23 24 1 23 34 1 24 36 1 25 29 1 36 25 -2 26 30 1 37 26 -1 27 31 1 38 27 -1 28 39 1 42 28 -1 31 33 1 34 42 1 35 40 1 35 42 1 36 41 1 37 38 1 37 40 1 38 41 1 39 40 1 41 42 1', 'C33H38O8', 562.356, 'C+C', 'obc09_5166_11', 4870, '', 'El trans es np08_1331_3', '1', 55, NULL, NULL),
(19423, '', '(1S, 2S)-1, 2, 3-Trihydroxy-1-(3, 4-methylenedioxyphenyl)propane', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', 'O[CH2:9][C@H:8](O)[C@@H:7](O)[c:1]2[cH:6][cH:5][c:4]1O[CH2:3001]O[c:3]1[cH:2]2', 'OC[C@H](O)[C@@H](O)c2ccc1OCOc1c2', 'O[CH2:73][C@H:56](O)[C@@H:87](O)[c:137]2[cH:121][cH:109][c:148]1O[CH2:103]O[c:149]1[cH:108]2', '15 16 O 21.97 -11.40 O 19.55 -12.80 O 18.34 -9.30 C:6 17.11 -12.80 C:5 15.90 -13.50 C:2 15.90 -10.70 C:9 20.76 -10.70 C:3001 12.53 -12.10 O 13.36 -13.23 O 13.36 -10.97 C:1 17.11 -11.40 C:4 14.69 -12.80 C:3 14.69 -11.40 C:8 19.55 -11.40 C:7 18.34 -10.70 1 7 1 14 2 -2 15 3 -2 4 5 2 4 11 1 5 12 1 6 11 2 6 13 1 7 14 1 8 9 1 8 10 1 9 12 1 10 13 1 11 15 1 12 13 2 14 15 1', '15 16 O 21.97 -11.40 O 19.55 -12.80 O 18.34 -9.30 C 17.11 -12.80 C 15.90 -13.50 C 15.90 -10.70 C 20.76 -10.70 C 12.53 -12.10 O 13.36 -13.23 O 13.36 -10.97 C 17.11 -11.40 C 14.69 -12.80 C 14.69 -11.40 C 19.55 -11.40 C 18.34 -10.70 1 7 1 14 2 -2 15 3 -2 4 5 2 4 11 1 5 12 1 6 11 2 6 13 1 7 14 1 8 9 1 8 10 1 9 12 1 10 13 1 11 15 1 12 13 2 14 15 1', '15 16 O 21.97 -11.40 O 19.55 -12.80 O 18.34 -9.30 C:121 17.11 -12.80 C:109 15.90 -13.50 C:108 15.90 -10.70 C:73 20.76 -10.70 C:103 12.53 -12.10 O 13.36 -13.23 O 13.36 -10.97 C:137 17.11 -11.40 C:148 14.69 -12.80 C:149 14.69 -11.40 C:56 19.55 -11.40 C:87 18.34 -10.70 1 7 1 14 2 -2 15 3 -2 4 5 2 4 11 1 5 12 1 6 11 2 6 13 1 7 14 1 8 9 1 8 10 1 9 12 1 10 13 1 11 15 1 12 13 2 14 15 1', 'C10H12O5', 212.104, 'A', 'apr07_1374_1', 4874, '', '', '2', 1, NULL, NULL),
(19424, '', '4-Methoxycinnamic acid', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:4001]O[c:4]1[cH:3][cH:2][c:1]([CH:7]=[CH:8][C:9](=O)O)[cH:6][cH:5]1', 'COc1ccc(C=CC(=O)O)cc1', '[CH3:52]O[c:161]1[cH:117][cH:131][c:127]([CH:147]=[CH:115][C:170](=O)O)[cH:131][cH:117]1', '13 13 C:4001 12.37 -12.80 O 20.86 -9.30 O 22.07 -11.40 C:8 19.65 -11.40 C:7 18.45 -10.70 C:2 16.01 -10.70 C:6 17.22 -12.80 C:3 14.80 -11.40 C:5 16.01 -13.50 O 13.59 -13.50 C:9 20.86 -10.70 C:1 17.22 -11.40 C:4 14.80 -12.80 1 10 1 2 11 2 3 11 1 4 5 2 4 11 1 5 12 1 6 8 1 6 12 2 7 9 2 7 12 1 8 13 2 9 13 1 10 13 1', '13 13 C 12.37 -12.80 O 20.86 -9.30 O 22.07 -11.40 C 19.65 -11.40 C 18.45 -10.70 C 16.01 -10.70 C 17.22 -12.80 C 14.80 -11.40 C 16.01 -13.50 O 13.59 -13.50 C 20.86 -10.70 C 17.22 -11.40 C 14.80 -12.80 1 10 1 2 11 2 3 11 1 4 5 2 4 11 1 5 12 1 6 8 1 6 12 2 7 9 2 7 12 1 8 13 2 9 13 1 10 13 1', '13 13 C:52 12.37 -12.80 O 20.86 -9.30 O 22.07 -11.40 C:115 19.65 -11.40 C:147 18.45 -10.70 C:131 16.01 -10.70 C:131 17.22 -12.80 C:117 14.80 -11.40 C:117 16.01 -13.50 O 13.59 -13.50 C:170 20.86 -10.70 C:127 17.22 -11.40 C:161 14.80 -12.80 1 10 1 2 11 2 3 11 1 4 5 2 4 11 1 5 12 1 6 8 1 6 12 2 7 9 2 7 12 1 8 13 2 9 13 1 10 13 1', 'C10H10O3', 178.105, 'M', 'apr07_1374_2', 4874, '', '', '2', 1, NULL, NULL),
(19425, '', '4-(4-Methyl-phenyl)pentanoic acid', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH3:15][c:3]1[cH:2][cH:1][c:6]([C@H:7]([CH3:14])[CH2:8][CH2:9][C:10](=O)O)[cH:5][cH:4]1', 'Cc1ccc([C@H](C)CCC(=O)O)cc1', '[CH3:21][c:136]1[cH:130][cH:127][c:143]([C@H:39]([CH3:23])[CH2:33][CH2:33][C:180](=O)O)[cH:127][cH:130]1', '14 14 C:15 12.38 -13.55 C:14 17.22 -9.35 O 20.88 -12.84 O 22.08 -10.73 C:2 13.60 -11.44 C:4 14.80 -13.55 C:1 14.80 -10.73 C:5 16.01 -12.84 C:9 19.63 -10.73 C:8 18.41 -11.44 C:10 20.88 -11.44 C:3 13.60 -12.84 C:6 16.01 -11.44 C:7 17.22 -10.73 1 12 1 14 2 -2 3 11 2 4 11 1 5 7 1 5 12 2 6 8 2 6 12 1 7 13 2 8 13 1 9 10 1 9 11 1 10 14 1 13 14 1', '14 14 C 12.38 -13.55 C 17.22 -9.35 O 20.88 -12.84 O 22.08 -10.73 C 13.60 -11.44 C 14.80 -13.55 C 14.80 -10.73 C 16.01 -12.84 C 19.63 -10.73 C 18.41 -11.44 C 20.88 -11.44 C 13.60 -12.84 C 16.01 -11.44 C 17.22 -10.73 1 12 1 14 2 -2 3 11 2 4 11 1 5 7 1 5 12 2 6 8 2 6 12 1 7 13 2 8 13 1 9 10 1 9 11 1 10 14 1 13 14 1', '14 14 C:21 12.38 -13.55 C:23 17.22 -9.35 O 20.88 -12.84 O 22.08 -10.73 C:130 13.60 -11.44 C:130 14.80 -13.55 C:127 14.80 -10.73 C:127 16.01 -12.84 C:33 19.63 -10.73 C:33 18.41 -11.44 C:180 20.88 -11.44 C:136 13.60 -12.84 C:143 16.01 -11.44 C:39 17.22 -10.73 1 12 1 14 2 -2 3 11 2 4 11 1 5 7 1 5 12 2 6 8 2 6 12 1 7 13 2 8 13 1 9 10 1 9 11 1 10 14 1 13 14 1', 'C12H16O2', 192.127, 'C', 'ar07_273_6', 4875, '', 'del C1 a C6 los desplazamientos no estan asignados', '1', 47, NULL, NULL),
(19426, '', '4-(4-Methyl-1,4-cyclohexadienyl)pentanoic acid', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH3:15][C:3]1=[CH:2][CH2:1][C:6]([C@H:7]([CH3:14])[CH2:8][CH2:9][C:10](=O)O)=[CH:5][CH2:4]1', 'CC1=CCC([C@H](C)CCC(=O)O)=CC1', '[CH3:20][C:132]1=[CH:119][CH2:27][C:138]([C@H:40]([CH3:23])[CH2:30][CH2:32][C:180](=O)O)=[CH:119][CH2:32]1', '14 14 C:15 12.41 -13.53 C:14 17.24 -9.33 O 20.90 -12.82 O 22.10 -10.71 C:2 13.63 -11.42 C:5 16.04 -12.82 C:4 14.83 -13.53 C:1 14.83 -10.71 C:9 19.65 -10.71 C:8 18.43 -11.42 C:3 13.63 -12.82 C:10 20.90 -11.42 C:6 16.04 -11.42 C:7 17.24 -10.71 1 11 1 14 2 -2 3 12 2 4 12 1 5 8 1 5 11 2 6 7 1 6 13 2 7 11 1 8 13 1 9 10 1 9 12 1 10 14 1 13 14 1', '14 14 C 12.41 -13.53 C 17.24 -9.33 O 20.90 -12.82 O 22.10 -10.71 C 13.63 -11.42 C 16.04 -12.82 C 14.83 -13.53 C 14.83 -10.71 C 19.65 -10.71 C 18.43 -11.42 C 13.63 -12.82 C 20.90 -11.42 C 16.04 -11.42 C 17.24 -10.71 1 11 1 14 2 -2 3 12 2 4 12 1 5 8 1 5 11 2 6 7 1 6 13 2 7 11 1 8 13 1 9 10 1 9 12 1 10 14 1 13 14 1', '14 14 C:20 12.41 -13.53 C:23 17.24 -9.33 O 20.90 -12.82 O 22.10 -10.71 C:119 13.63 -11.42 C:119 16.04 -12.82 C:32 14.83 -13.53 C:27 14.83 -10.71 C:32 19.65 -10.71 C:30 18.43 -11.42 C:132 13.63 -12.82 C:180 20.90 -11.42 C:138 16.04 -11.42 C:40 17.24 -10.71 1 11 1 14 2 -2 3 12 2 4 12 1 5 8 1 5 11 2 6 7 1 6 13 2 7 11 1 8 13 1 9 10 1 9 12 1 10 14 1 13 14 1', 'C12H18O2', 194.127, 'C', 'ar07_273_7', 4875, '', '', '1', 47, NULL, NULL),
(19427, '', 'N-Methoxy, N-methyl 4-(4-methyl-1,4-cyclohexadienyl)pentanoic amide', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH3:10001]ON([CH3:10002])[C:10](=O)[CH2:9][CH2:8][C@@H:7]([CH3:14])[C:6]1=[CH:5][CH2:4][C:3]([CH3:15])=[CH:2][CH2:1]1', 'CON(C)C(=O)CC[C@@H](C)C1=CCC(C)=CC1', '[CH3:61]ON([CH3:33])[C:175](=O)[CH2:30][CH2:30][C@@H:41]([CH3:23])[C:138]1=[CH:119][CH2:32][C:131]([CH3:20])=[CH:119][CH2:27]1', '17 17 C:10001 23.27 -10.70 C:15 11.17 -13.52 C:14 16.00 -9.33 C:10002 20.86 -9.30 O 19.66 -12.81 C:2 12.39 -11.41 C:5 14.80 -12.81 C:4 13.59 -13.52 C:1 13.59 -10.70 C:9 18.41 -10.70 C:8 17.19 -11.41 O 22.08 -11.41 C:3 12.39 -12.81 C:10 19.66 -11.41 C:6 14.80 -11.41 C:7 16.00 -10.70 N 20.86 -10.70 1 12 1 2 13 1 16 3 -2 4 17 1 5 14 2 6 9 1 6 13 2 7 8 1 7 15 2 8 13 1 9 15 1 10 11 1 10 14 1 11 16 1 12 17 1 14 17 1 15 16 1', '17 17 C 23.27 -10.70 C 11.17 -13.52 C 16.00 -9.33 C 20.86 -9.30 O 19.66 -12.81 C 12.39 -11.41 C 14.80 -12.81 C 13.59 -13.52 C 13.59 -10.70 C 18.41 -10.70 C 17.19 -11.41 O 22.08 -11.41 C 12.39 -12.81 C 19.66 -11.41 C 14.80 -11.41 C 16.00 -10.70 N 20.86 -10.70 1 12 1 2 13 1 16 3 -2 4 17 1 5 14 2 6 9 1 6 13 2 7 8 1 7 15 2 8 13 1 9 15 1 10 11 1 10 14 1 11 16 1 12 17 1 14 17 1 15 16 1', '17 17 C:61 23.27 -10.70 C:20 11.17 -13.52 C:23 16.00 -9.33 C:33 20.86 -9.30 O 19.66 -12.81 C:119 12.39 -11.41 C:119 14.80 -12.81 C:32 13.59 -13.52 C:27 13.59 -10.70 C:30 18.41 -10.70 C:30 17.19 -11.41 O 22.08 -11.41 C:131 12.39 -12.81 C:175 19.66 -11.41 C:138 14.80 -11.41 C:41 16.00 -10.70 N 20.86 -10.70 1 12 1 2 13 1 16 3 -2 4 17 1 5 14 2 6 9 1 6 13 2 7 8 1 7 15 2 8 13 1 9 15 1 10 11 1 10 14 1 11 16 1 12 17 1 14 17 1 15 16 1', 'C14H23NO2', 237.155, 'C', 'ar07_273_8', 4875, '', '', '1', 47, NULL, NULL),
(19428, '', 'Methyl (E)-2-methyl-6-(4-methyl-cyclohexa-1,4-dienyl)hept-2-enoate', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH3:12001]O[C:12](=O)[C:11]([CH3:13])=[CH:10][CH2:9][CH2:8][C@@H:7]([CH3:14])[C:6]1=[CH:5][CH2:4][C:3]([CH3:15])=[CH:2][CH2:1]1', 'COC(=O)C(C)=CCC[C@@H](C)C1=CCC(C)=CC1', '[CH3:52]O[C:169](=O)[C:143]([CH3:13])=[CH:128][CH2:27][CH2:34][C@@H:41]([CH3:20])[C:138]1=[CH:119][CH2:32][C:132]([CH3:23])=[CH:119][CH2:27]1', '18 18 C:12001 23.93 -11.39 C:15 10.54 -13.49 C:13 20.27 -9.31 C:14 15.39 -9.31 O 21.50 -12.79 C:10 19.08 -11.39 C:2 11.77 -11.39 C:5 14.17 -12.79 C:9 17.83 -10.68 C:4 12.96 -13.49 C:1 12.96 -10.68 C:8 16.60 -11.39 O 22.72 -10.68 C:3 11.77 -12.79 C:11 20.27 -10.68 C:12 21.50 -11.39 C:6 14.17 -11.39 C:7 15.39 -10.68 1 13 1 2 14 1 3 15 1 18 4 -2 5 16 2 6 9 1 6 15 2 7 11 1 7 14 2 8 10 1 8 17 2 9 12 1 10 14 1 11 17 1 12 18 1 13 16 1 15 16 1 17 18 1', '18 18 C 23.93 -11.39 C 10.54 -13.49 C 20.27 -9.31 C 15.39 -9.31 O 21.50 -12.79 C 19.08 -11.39 C 11.77 -11.39 C 14.17 -12.79 C 17.83 -10.68 C 12.96 -13.49 C 12.96 -10.68 C 16.60 -11.39 O 22.72 -10.68 C 11.77 -12.79 C 20.27 -10.68 C 21.50 -11.39 C 14.17 -11.39 C 15.39 -10.68 1 13 1 2 14 1 3 15 1 18 4 -2 5 16 2 6 9 1 6 15 2 7 11 1 7 14 2 8 10 1 8 17 2 9 12 1 10 14 1 11 17 1 12 18 1 13 16 1 15 16 1 17 18 1', '18 18 C:52 23.93 -11.39 C:23 10.54 -13.49 C:13 20.27 -9.31 C:20 15.39 -9.31 O 21.50 -12.79 C:128 19.08 -11.39 C:119 11.77 -11.39 C:119 14.17 -12.79 C:27 17.83 -10.68 C:32 12.96 -13.49 C:27 12.96 -10.68 C:34 16.60 -11.39 O 22.72 -10.68 C:132 11.77 -12.79 C:143 20.27 -10.68 C:169 21.50 -11.39 C:138 14.17 -11.39 C:41 15.39 -10.68 1 13 1 2 14 1 3 15 1 18 4 -2 5 16 2 6 9 1 6 15 2 7 11 1 7 14 2 8 10 1 8 17 2 9 12 1 10 14 1 11 17 1 12 18 1 13 16 1 15 16 1 17 18 1', 'C16H24O2', 248.17, 'C', 'ar07_273_10', 4875, '', '', '1', 47, NULL, NULL),
(19429, '(E)-β-curcumen-12-ol', '(E)-2-Methyl-6-(4-methyl-cyclohexa-1,4-dienyl)hept-2-en-1-ol', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH3:15][C:3]1=[CH:2][CH2:1][C:6]([C@H:7]([CH3:14])[CH2:8][CH2:9][CH:10]=[C:11]([CH3:13])[C:12](=O)O)=[CH:5][CH2:4]1', 'CC1=CCC([C@H](C)CCC=C(C)C(=O)O)=CC1', '[CH3:23][C:132]1=[CH:118][CH2:27][C:139]([C@H:41]([CH3:20])[CH2:35][CH2:26][CH:127]=[C:135]([CH3:14])[C:169](=O)O)=[CH:119][CH2:32]1', '17 17 C:15 11.15 -13.54 C:13 20.88 -9.36 C:14 16.00 -9.36 O 22.11 -12.84 O 23.33 -10.76 C:10 19.69 -11.44 C:2 12.38 -11.44 C:5 14.78 -12.84 C:9 18.44 -10.73 C:4 13.57 -13.54 C:1 13.57 -10.73 C:8 17.21 -11.44 C:3 12.38 -12.84 C:11 20.88 -10.73 C:12 22.11 -11.44 C:6 14.78 -11.44 C:7 16.00 -10.73 1 13 1 2 14 1 17 3 -2 4 15 2 5 15 1 6 9 1 6 14 2 7 11 1 7 13 2 8 10 1 8 16 2 9 12 1 10 13 1 11 16 1 12 17 1 14 15 1 16 17 1', '17 17 C 11.15 -13.54 C 20.88 -9.36 C 16.00 -9.36 O 22.11 -12.84 O 23.33 -10.76 C 19.69 -11.44 C 12.38 -11.44 C 14.78 -12.84 C 18.44 -10.73 C 13.57 -13.54 C 13.57 -10.73 C 17.21 -11.44 C 12.38 -12.84 C 20.88 -10.73 C 22.11 -11.44 C 14.78 -11.44 C 16.00 -10.73 1 13 1 2 14 1 17 3 -2 4 15 2 5 15 1 6 9 1 6 14 2 7 11 1 7 13 2 8 10 1 8 16 2 9 12 1 10 13 1 11 16 1 12 17 1 14 15 1 16 17 1', '17 17 C:23 11.15 -13.54 C:14 20.88 -9.36 C:20 16.00 -9.36 O 22.11 -12.84 O 23.33 -10.76 C:127 19.69 -11.44 C:118 12.38 -11.44 C:119 14.78 -12.84 C:26 18.44 -10.73 C:32 13.57 -13.54 C:27 13.57 -10.73 C:35 17.21 -11.44 C:132 12.38 -12.84 C:135 20.88 -10.73 C:169 22.11 -11.44 C:139 14.78 -11.44 C:41 16.00 -10.73 1 13 1 2 14 1 17 3 -2 4 15 2 5 15 1 6 9 1 6 14 2 7 11 1 7 13 2 8 10 1 8 16 2 9 12 1 10 13 1 11 16 1 12 17 1 14 15 1 16 17 1', 'C15H22O2', 234.159, 'C', 'ar07_273_1', 4875, 'Error C-12: 69.4 in the papaer', '', '1', 47, NULL, NULL),
(19430, 'Hymenoic acid', 'trans-4-[(10E,50S)-50-carboxy-10-methyl-10-hexenyl]cyclohexanecarboxylic acid', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH3:14][C:7](=[CH:8][CH2:9][CH2:10][C@H:11]([CH3:12])[C:13](=O)O)[C@H:6]1[CH2:1][CH2:2][C@H:3]([C:15](=O)O)[CH2:4][CH2:5]1', 'CC(=CCC[C@H](C)C(=O)O)[C@H]1CC[C@H](C(=O)O)CC1', '[CH3:14][C:141](=[CH:123][CH2:26][CH2:35][C@H:40]([CH3:18])[C:181](=O)O)[C@H:48]1[CH2:32][CH2:31][C@H:44]([C:180](=O)O)[CH2:31][CH2:32]1', '19 19 C:14 16.60 -8.62 C:12 21.49 -8.62 O 22.72 -12.12 O 11.78 -14.20 O 23.94 -10.05 O 10.58 -12.15 C:8 17.82 -10.72 C:9 19.04 -10.00 C:10 20.30 -10.72 C:1 14.19 -10.00 C:5 15.39 -12.12 C:2 13.00 -10.72 C:4 14.19 -12.83 C:7 16.60 -10.00 C:13 22.72 -10.72 C:15 11.78 -12.83 C:11 21.49 -10.00 C:6 15.39 -10.72 C:3 13.00 -12.12 1 14 1 17 2 -2 3 15 2 4 16 2 5 15 1 6 16 1 7 8 1 7 14 2 8 9 1 9 17 1 10 12 1 10 18 1 11 13 1 11 18 1 12 19 1 13 19 1 18 14 -2 15 17 1 19 16 -1', '19 19 C 16.60 -8.62 C 21.49 -8.62 O 22.72 -12.12 O 11.78 -14.20 O 23.94 -10.05 O 10.58 -12.15 C 17.82 -10.72 C 19.04 -10.00 C 20.30 -10.72 C 14.19 -10.00 C 15.39 -12.12 C 13.00 -10.72 C 14.19 -12.83 C 16.60 -10.00 C 22.72 -10.72 C 11.78 -12.83 C 21.49 -10.00 C 15.39 -10.72 C 13.00 -12.12 1 14 1 17 2 -2 3 15 2 4 16 2 5 15 1 6 16 1 7 8 1 7 14 2 8 9 1 9 17 1 10 12 1 10 18 1 11 13 1 11 18 1 12 19 1 13 19 1 18 14 -2 15 17 1 19 16 -1', '19 19 C:14 16.60 -8.62 C:18 21.49 -8.62 O 22.72 -12.12 O 11.78 -14.20 O 23.94 -10.05 O 10.58 -12.15 C:123 17.82 -10.72 C:26 19.04 -10.00 C:35 20.30 -10.72 C:32 14.19 -10.00 C:32 15.39 -12.12 C:31 13.00 -10.72 C:31 14.19 -12.83 C:141 16.60 -10.00 C:181 22.72 -10.72 C:180 11.78 -12.83 C:40 21.49 -10.00 C:48 15.39 -10.72 C:44 13.00 -12.12 1 14 1 17 2 -2 3 15 2 4 16 2 5 15 1 6 16 1 7 8 1 7 14 2 8 9 1 9 17 1 10 12 1 10 18 1 11 13 1 11 18 1 12 19 1 13 19 1 18 14 -2 15 17 1 19 16 -1', 'C15H24O4', 268.158, 'M', 'bmc08_5115_1', 4876, '', '', '1', 47, NULL, NULL),
(19431, 'Glochinin A', '', 'Lignans', 'Neolignans', '', '[CH3:3001]O[c:3]3[cH:2][c:1]([C:7](=O)[C@@H:8]2[CH2:9]O[C@@:107]([CH3:108])([CH3:109])[c:101]1[cH:106][c:105](O)[c:104](O[CH3:104001])[cH:103][c:102]12)[cH:6][cH:5][c:4]3O', 'COc3cc(C(=O)[C@@H]2CO[C@@](C)(C)c1cc(O)c(OC)cc12)ccc3O', '[CH3:56]O[c:149]3[cH:112][c:129]([C:198](=O)[C@@H:47]2[CH2:64]O[C@@:75]([CH3:29])([CH3:31])[c:137]1[cH:114][c:147](O)[c:148](O[CH3:56])[cH:113][c:124]12)[cH:125][cH:116][c:154]3O', '26 28 C:3001 21.52 -15.95 C:104001 14.23 -14.54 C:108 14.10 -8.62 C:109 15.09 -6.91 O 20.31 -9.66 O 19.09 -15.95 O 13.02 -12.44 C:5 17.87 -13.85 C:6 17.87 -12.44 C:106 14.24 -10.35 C:2 20.31 -12.44 C:103 16.66 -11.74 C:9 17.87 -8.26 O 21.52 -14.55 O 15.45 -13.84 O 16.66 -7.56 C:7 19.09 -10.35 C:4 19.09 -14.55 C:105 14.23 -11.74 C:1 19.09 -11.74 C:3 20.31 -13.85 C:104 15.45 -12.44 C:102 16.66 -10.35 C:101 15.45 -9.66 C:8 17.87 -9.66 C:107 15.45 -8.26 1 14 1 2 15 1 26 3 -1 26 4 -2 5 17 2 6 18 1 7 19 1 8 9 2 8 18 1 9 20 1 10 19 2 10 24 1 11 20 2 11 21 1 12 22 2 12 23 1 13 16 1 13 25 1 14 21 1 15 22 1 16 26 1 17 20 1 25 17 -1 18 21 2 19 22 1 23 24 2 23 25 1 24 26 1', '26 28 C 21.52 -15.95 C 14.23 -14.54 C 14.10 -8.62 C 15.09 -6.91 O 20.31 -9.66 O 19.09 -15.95 O 13.02 -12.44 C 17.87 -13.85 C 17.87 -12.44 C 14.24 -10.35 C 20.31 -12.44 C 16.66 -11.74 C 17.87 -8.26 O 21.52 -14.55 O 15.45 -13.84 O 16.66 -7.56 C 19.09 -10.35 C 19.09 -14.55 C 14.23 -11.74 C 19.09 -11.74 C 20.31 -13.85 C 15.45 -12.44 C 16.66 -10.35 C 15.45 -9.66 C 17.87 -9.66 C 15.45 -8.26 1 14 1 2 15 1 26 3 -1 26 4 -2 5 17 2 6 18 1 7 19 1 8 9 2 8 18 1 9 20 1 10 19 2 10 24 1 11 20 2 11 21 1 12 22 2 12 23 1 13 16 1 13 25 1 14 21 1 15 22 1 16 26 1 17 20 1 25 17 -1 18 21 2 19 22 1 23 24 2 23 25 1 24 26 1', '26 28 C:56 21.52 -15.95 C:56 14.23 -14.54 C:29 14.10 -8.62 C:31 15.09 -6.91 O 20.31 -9.66 O 19.09 -15.95 O 13.02 -12.44 C:116 17.87 -13.85 C:125 17.87 -12.44 C:114 14.24 -10.35 C:112 20.31 -12.44 C:113 16.66 -11.74 C:64 17.87 -8.26 O 21.52 -14.55 O 15.45 -13.84 O 16.66 -7.56 C:198 19.09 -10.35 C:154 19.09 -14.55 C:147 14.23 -11.74 C:129 19.09 -11.74 C:149 20.31 -13.85 C:148 15.45 -12.44 C:124 16.66 -10.35 C:137 15.45 -9.66 C:47 17.87 -9.66 C:75 15.45 -8.26 1 14 1 2 15 1 26 3 -1 26 4 -2 5 17 2 6 18 1 7 19 1 8 9 2 8 18 1 9 20 1 10 19 2 10 24 1 11 20 2 11 21 1 12 22 2 12 23 1 13 16 1 13 25 1 14 21 1 15 22 1 16 26 1 17 20 1 25 17 -1 18 21 2 19 22 1 23 24 2 23 25 1 24 26 1', 'C20H22O6', 358.21, 'P', 'cnc08_588_1', 4877, '', '', '1', 47, NULL, NULL),
(19432, '', '1-[(β-d-Glucopyranosyloxy)methyl]-5,6-dihydropyrrolizin-7-one (7-[(β-d-Glucopyranosyloxy)', 'Alkaloids', 'Pyrrolizidines', '', 'O=[C:7]2[CH2:6][CH2:5]n3[cH:3][cH:2][c:1]([CH2:8]O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[c:7001]23', 'O=C2CCn3ccc(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c23', 'O=[C:9999]2[CH2:40][CH2:42]n3[cH:124][cH:117][c:122]([CH2:63]O[C@@H:102]1O[C@H:77]([CH2:62]O)[C@@H:70](O)[C@H:77](O)[C@H:74]1O)[c:130]23', '22 24 O 12.81 -12.38 O 22.16 -9.89 O 16.64 -7.38 O 19.34 -6.80 O 15.77 -10.03 C:2 16.72 -14.88 C:3 15.88 -16.01 C:106 21.21 -8.86 C:6 12.37 -14.88 C:5 13.22 -16.01 C:8 16.31 -12.38 O 17.66 -12.09 O 19.43 -10.49 C:7 13.22 -13.72 C:1 15.88 -13.72 C:7001 14.56 -14.15 C:103 17.57 -8.43 C:104 18.92 -8.14 C:102 17.14 -9.75 C:105 19.86 -9.16 C:101 18.09 -10.78 N 14.56 -15.58 1 14 2 2 8 1 17 3 -1 18 4 -2 19 5 -2 6 7 2 6 15 1 7 22 1 20 8 -1 9 10 1 9 14 1 10 22 1 11 12 1 11 15 1 21 12 -1 13 20 1 13 21 1 14 16 1 15 16 2 16 22 1 17 18 1 17 19 1 18 20 1 19 21 1', '22 24 O 12.81 -12.38 O 22.16 -9.89 O 16.64 -7.38 O 19.34 -6.80 O 15.77 -10.03 C 16.72 -14.88 C 15.88 -16.01 C 21.21 -8.86 C 12.37 -14.88 C 13.22 -16.01 C 16.31 -12.38 O 17.66 -12.09 O 19.43 -10.49 C 13.22 -13.72 C 15.88 -13.72 C 14.56 -14.15 C 17.57 -8.43 C 18.92 -8.14 C 17.14 -9.75 C 19.86 -9.16 C 18.09 -10.78 N 14.56 -15.58 1 14 2 2 8 1 17 3 -1 18 4 -2 19 5 -2 6 7 2 6 15 1 7 22 1 20 8 -1 9 10 1 9 14 1 10 22 1 11 12 1 11 15 1 21 12 -1 13 20 1 13 21 1 14 16 1 15 16 2 16 22 1 17 18 1 17 19 1 18 20 1 19 21 1', '22 24 O 12.81 -12.38 O 22.16 -9.89 O 16.64 -7.38 O 19.34 -6.80 O 15.77 -10.03 C:117 16.72 -14.88 C:124 15.88 -16.01 C:62 21.21 -8.86 C:40 12.37 -14.88 C:42 13.22 -16.01 C:63 16.31 -12.38 O 17.66 -12.09 O 19.43 -10.49 C 13.22 -13.72 C:122 15.88 -13.72 C:130 14.56 -14.15 C:77 17.57 -8.43 C:70 18.92 -8.14 C:74 17.14 -9.75 C:77 19.86 -9.16 C:102 18.09 -10.78 N 14.56 -15.58 1 14 2 2 8 1 17 3 -1 18 4 -2 19 5 -2 6 7 2 6 15 1 7 22 1 20 8 -1 9 10 1 9 14 1 10 22 1 11 12 1 11 15 1 21 12 -1 13 20 1 13 21 1 14 16 1 15 16 2 16 22 1 17 18 1 17 19 1 18 20 1 19 21 1', 'C14H19NO7', 313.152, 'C', 'hca08_308_1', 4878, '', '', '1', 47, NULL, NULL),
(19433, '', '1-Formyl-5,6-dihydropyrrolizin-7-one (2,3-Dihydro-1-oxo-1H-pyrrolizidine-7-carboxaldehyde)', 'Alkaloids', 'Pyrrolizidines', '', 'O=[CH:8][c:1]1[cH:2][cH:3]n2[CH2:5][CH2:6][C:7](=O)[c:7001]12', 'O=Cc1ccn2CCC(=O)c12', 'O=[CH:184][c:123]1[cH:116][cH:123]n2[CH2:43][CH2:39][C:189](=O)[c:135]12', '11 12 O 18.08 -9.12 O 15.52 -10.17 C:8 19.00 -10.17 C:2 19.40 -12.65 C:3 18.57 -13.77 C:6 15.08 -12.65 C:5 15.93 -13.77 C:7 15.93 -11.50 C:1 18.57 -11.50 C:7001 17.26 -11.92 N 17.26 -13.34 1 3 2 2 8 2 3 9 1 4 5 2 4 9 1 5 11 1 6 7 1 6 8 1 7 11 1 8 10 1 9 10 2 10 11 1', '11 12 O 18.08 -9.12 O 15.52 -10.17 C 19.00 -10.17 C 19.40 -12.65 C 18.57 -13.77 C 15.08 -12.65 C 15.93 -13.77 C 15.93 -11.50 C 18.57 -11.50 C 17.26 -11.92 N 17.26 -13.34 1 3 2 2 8 2 3 9 1 4 5 2 4 9 1 5 11 1 6 7 1 6 8 1 7 11 1 8 10 1 9 10 2 10 11 1', '11 12 O 18.08 -9.12 O 15.52 -10.17 C:184 19.00 -10.17 C:116 19.40 -12.65 C:123 18.57 -13.77 C:39 15.08 -12.65 C:43 15.93 -13.77 C:189 15.93 -11.50 C:123 18.57 -11.50 C:135 17.26 -11.92 N 17.26 -13.34 1 3 2 2 8 2 3 9 1 4 5 2 4 9 1 5 11 1 6 7 1 6 8 1 7 11 1 8 10 1 9 10 2 10 11 1', 'C8H7NO2', 149.091, 'M', 'hca08_308_2', 4878, '', '', '1', 47, NULL, NULL),
(19434, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH2:14]=[C:7]([CH:8](O)[CH2:9][CH:10](O[C:10001](=O)[C:10002]([CH3:10201])=[CH:10003][CH3:10004])[C:11]([CH3:12])([CH3:13])O)[C@H:6]1[CH2:5][C@H:4](O)[C@@:3]([CH3:15])(O)[C@@H:2](O[C:2001](=O)[C:2002]([CH3:2201])=[CH:2003][CH3:2004])[C@H:1]1O', 'C=C(C(O)CC(OC(=O)C(C)=CC)C(C)(C)O)[C@H]1C[C@H](O)[C@@](C)(O)[C@@H](OC(=O)C(C)=CC)[C@H]1O', '[CH2:115]=[C:149]([CH:70](O)[CH2:35][CH:77](O[C:168](=O)[C:127]([CH3:21])=[CH:139][CH3:16])[C:75]([CH3:26])([CH3:26])O)[C@H:38]1[CH2:27][C@H:75](O)[C@@:73]([CH3:23])(O)[C@@H:72](O[C:168](=O)[C:127]([CH3:21])=[CH:140][CH3:16])[C@H:72]1O', '34 34 C:14 17.23 -9.64 C:10004 24.54 -15.17 C:2004 12.36 -6.86 C:10201 20.95 -15.94 C:2201 9.96 -9.64 C:12 22.14 -9.64 C:13 23.34 -11.69 C:15 12.90 -14.38 O 23.34 -13.09 O 13.57 -8.93 O 18.44 -13.16 O 14.78 -15.24 O 14.78 -9.64 O 23.34 -10.28 O 12.17 -13.16 C:10003 23.37 -15.90 C:2003 11.16 -7.55 C:9 19.69 -10.97 C:5 15.99 -13.14 O 20.95 -13.14 O 12.36 -10.99 C:10002 22.17 -15.21 C:2002 11.16 -8.93 C:7 17.23 -10.97 C:10001 22.17 -13.79 C:2001 12.36 -9.64 C:8 18.44 -11.69 C:4 14.78 -13.85 C:1 14.78 -10.97 C:6 15.99 -11.69 C:10 20.95 -11.69 C:2 13.57 -11.69 C:11 22.14 -10.97 C:3 13.57 -13.14 1 24 2 2 16 1 3 17 1 4 22 1 5 23 1 6 33 1 7 33 1 34 8 -2 9 25 2 10 26 2 11 27 1 28 12 -2 29 13 -1 14 33 1 34 15 -1 16 22 2 17 23 2 18 27 1 18 31 1 19 28 1 19 30 1 20 25 1 20 31 1 21 26 1 32 21 -1 22 25 1 23 26 1 24 27 1 30 24 -1 28 34 1 29 30 1 29 32 1 31 33 1 32 34 1', '34 34 C 17.23 -9.64 C 24.54 -15.17 C 12.36 -6.86 C 20.95 -15.94 C 9.96 -9.64 C 22.14 -9.64 C 23.34 -11.69 C 12.90 -14.38 O 23.34 -13.09 O 13.57 -8.93 O 18.44 -13.16 O 14.78 -15.24 O 14.78 -9.64 O 23.34 -10.28 O 12.17 -13.16 C 23.37 -15.90 C 11.16 -7.55 C 19.69 -10.97 C 15.99 -13.14 O 20.95 -13.14 O 12.36 -10.99 C 22.17 -15.21 C 11.16 -8.93 C 17.23 -10.97 C 22.17 -13.79 C 12.36 -9.64 C 18.44 -11.69 C 14.78 -13.85 C 14.78 -10.97 C 15.99 -11.69 C 20.95 -11.69 C 13.57 -11.69 C 22.14 -10.97 C 13.57 -13.14 1 24 2 2 16 1 3 17 1 4 22 1 5 23 1 6 33 1 7 33 1 34 8 -2 9 25 2 10 26 2 11 27 1 28 12 -2 29 13 -1 14 33 1 34 15 -1 16 22 2 17 23 2 18 27 1 18 31 1 19 28 1 19 30 1 20 25 1 20 31 1 21 26 1 32 21 -1 22 25 1 23 26 1 24 27 1 30 24 -1 28 34 1 29 30 1 29 32 1 31 33 1 32 34 1', '34 34 C:115 17.23 -9.64 C:16 24.54 -15.17 C:16 12.36 -6.86 C:21 20.95 -15.94 C:21 9.96 -9.64 C:26 22.14 -9.64 C:26 23.34 -11.69 C:23 12.90 -14.38 O 23.34 -13.09 O 13.57 -8.93 O 18.44 -13.16 O 14.78 -15.24 O 14.78 -9.64 O 23.34 -10.28 O 12.17 -13.16 C:139 23.37 -15.90 C:140 11.16 -7.55 C:35 19.69 -10.97 C:27 15.99 -13.14 O 20.95 -13.14 O 12.36 -10.99 C:127 22.17 -15.21 C:127 11.16 -8.93 C:149 17.23 -10.97 C:168 22.17 -13.79 C:168 12.36 -9.64 C:70 18.44 -11.69 C:75 14.78 -13.85 C:72 14.78 -10.97 C:38 15.99 -11.69 C:77 20.95 -11.69 C:72 13.57 -11.69 C:75 22.14 -10.97 C:73 13.57 -13.14 1 24 2 2 16 1 3 17 1 4 22 1 5 23 1 6 33 1 7 33 1 34 8 -2 9 25 2 10 26 2 11 27 1 28 12 -2 29 13 -1 14 33 1 34 15 -1 16 22 2 17 23 2 18 27 1 18 31 1 19 28 1 19 30 1 20 25 1 20 31 1 21 26 1 32 21 -1 22 25 1 23 26 1 24 27 1 30 24 -1 28 34 1 29 30 1 29 32 1 31 33 1 32 34 1', 'C25H40O9', 484.262, 'C', 'hca08_308_4', 4878, '', '', '1', 47, NULL, NULL),
(19435, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH2:14]=[C:7]([CH:8](O)[CH2:9][CH:10](O[C:10001](=O)[C:10002]([CH3:10201])=[CH:10003][CH3:10004])[C:11]([CH3:12])([CH3:13])O)[C@H:6]2[CH2:5][C@H:4]1O[C@@:3]1([CH3:15])[C@@H:2](O[C:2001](=O)[C:2002]([CH3:2201])=[CH:2003][CH3:2004])[C@H:1]2O', 'C=C(C(O)CC(OC(=O)C(C)=CC)C(C)(C)O)[C@H]2C[C@H]1O[C@@]1(C)[C@@H](OC(=O)C(C)=CC)[C@H]2O', '[CH2:114]=[C:150]([CH:70](O)[CH2:36][CH:77](O[C:167](=O)[C:127]([CH3:21])=[CH:139][CH3:16])[C:72]([CH3:26])([CH3:26])O)[C@H:41]2[CH2:25][C@H:62]1O[C@@:61]1([CH3:19])[C@@H:73](O[C:168](=O)[C:128]([CH3:21])=[CH:140][CH3:16])[C@H:71]2O', '33 34 C:14 17.22 -9.69 C:10004 24.52 -15.22 C:2004 12.37 -6.91 C:10201 20.93 -15.99 C:2201 9.95 -9.69 C:12 22.12 -9.69 C:13 23.32 -11.73 C:15 12.37 -13.92 O 23.32 -13.14 O 13.55 -8.98 O 18.42 -13.21 O 14.77 -9.69 O 23.32 -10.32 C:10003 23.35 -15.95 C:2003 11.15 -7.60 C:9 19.67 -11.01 C:5 15.98 -13.19 O 20.93 -13.19 O 12.35 -11.03 O 13.55 -14.59 C:10002 22.15 -15.26 C:2002 11.15 -8.98 C:7 17.22 -11.01 C:10001 22.15 -13.84 C:2001 12.37 -9.69 C:8 18.42 -11.73 C:1 14.77 -11.01 C:6 15.98 -11.73 C:10 20.93 -11.73 C:4 14.77 -13.90 C:2 13.55 -11.73 C:11 22.12 -11.01 C:3 13.55 -13.19 1 23 2 2 14 1 3 15 1 4 21 1 5 22 1 6 32 1 7 32 1 33 8 -2 9 24 2 10 25 2 11 26 1 27 12 -1 13 32 1 14 21 2 15 22 2 16 26 1 16 29 1 17 28 1 17 30 1 18 24 1 18 29 1 19 25 1 31 19 -1 30 20 -1 20 33 1 21 24 1 22 25 1 23 26 1 28 23 -1 27 28 1 27 31 1 29 32 1 30 33 1 31 33 1', '33 34 C 17.22 -9.69 C 24.52 -15.22 C 12.37 -6.91 C 20.93 -15.99 C 9.95 -9.69 C 22.12 -9.69 C 23.32 -11.73 C 12.37 -13.92 O 23.32 -13.14 O 13.55 -8.98 O 18.42 -13.21 O 14.77 -9.69 O 23.32 -10.32 C 23.35 -15.95 C 11.15 -7.60 C 19.67 -11.01 C 15.98 -13.19 O 20.93 -13.19 O 12.35 -11.03 O 13.55 -14.59 C 22.15 -15.26 C 11.15 -8.98 C 17.22 -11.01 C 22.15 -13.84 C 12.37 -9.69 C 18.42 -11.73 C 14.77 -11.01 C 15.98 -11.73 C 20.93 -11.73 C 14.77 -13.90 C 13.55 -11.73 C 22.12 -11.01 C 13.55 -13.19 1 23 2 2 14 1 3 15 1 4 21 1 5 22 1 6 32 1 7 32 1 33 8 -2 9 24 2 10 25 2 11 26 1 27 12 -1 13 32 1 14 21 2 15 22 2 16 26 1 16 29 1 17 28 1 17 30 1 18 24 1 18 29 1 19 25 1 31 19 -1 30 20 -1 20 33 1 21 24 1 22 25 1 23 26 1 28 23 -1 27 28 1 27 31 1 29 32 1 30 33 1 31 33 1', '33 34 C:114 17.22 -9.69 C:16 24.52 -15.22 C:16 12.37 -6.91 C:21 20.93 -15.99 C:21 9.95 -9.69 C:26 22.12 -9.69 C:26 23.32 -11.73 C:19 12.37 -13.92 O 23.32 -13.14 O 13.55 -8.98 O 18.42 -13.21 O 14.77 -9.69 O 23.32 -10.32 C:139 23.35 -15.95 C:140 11.15 -7.60 C:36 19.67 -11.01 C:25 15.98 -13.19 O 20.93 -13.19 O 12.35 -11.03 O 13.55 -14.59 C:127 22.15 -15.26 C:128 11.15 -8.98 C:150 17.22 -11.01 C:167 22.15 -13.84 C:168 12.37 -9.69 C:70 18.42 -11.73 C:71 14.77 -11.01 C:41 15.98 -11.73 C:77 20.93 -11.73 C:62 14.77 -13.90 C:73 13.55 -11.73 C:72 22.12 -11.01 C:61 13.55 -13.19 1 23 2 2 14 1 3 15 1 4 21 1 5 22 1 6 32 1 7 32 1 33 8 -2 9 24 2 10 25 2 11 26 1 27 12 -1 13 32 1 14 21 2 15 22 2 16 26 1 16 29 1 17 28 1 17 30 1 18 24 1 18 29 1 19 25 1 31 19 -1 30 20 -1 20 33 1 21 24 1 22 25 1 23 26 1 28 23 -1 27 28 1 27 31 1 29 32 1 30 33 1 31 33 1', 'C25H38O8', 466.263, 'C', 'hca08_308_5', 4878, '', '', '1', 47, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(19436, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH2:14]=[C:7]([CH:8](O)[CH2:9][CH:10](O[C:10001](=O)[C:10002]([CH3:10201])=[CH:10003][CH3:10004])[C:11]([CH3:12])([CH3:13])O)[C@H:6]2[CH2:5][C@H:4](O[C:107](=O)[C@@:106]1([CH3:108])O[C:102](=O)[C@@H:103]([CH2:110][CH3:111])[CH2:104][C@@H:105]1[CH3:109])[C@@:3]([CH3:15])(O)[C@@H:2](O[C:2001](=O)[C:2002]([CH3:2201])=[CH:2003][CH3:2004])[C@H:1]2O', 'C=C(C(O)CC(OC(=O)C(C)=CC)C(C)(C)O)[C@H]2C[C@H](OC(=O)[C@@]1(C)OC(=O)[C@@H](CC)C[C@@H]1C)[C@@](C)(O)[C@@H](OC(=O)C(C)=CC)[C@H]2O', '[CH2:114]=[C:148]([CH:70](O)[CH2:35][CH:77](O[C:167](=O)[C:127]([CH3:21])=[CH:139][CH3:16])[C:72]([CH3:26])([CH3:26])O)[C@H:39]2[CH2:25][C@H:79](O[C:170](=O)[C@@:88]1([CH3:24])O[C:174](=O)[C@@H:43]([CH2:24][CH3:11])[CH2:32][C@@H:38]1[CH3:17])[C@@:73]([CH3:23])(O)[C@@H:71](O[C:167](=O)[C:128]([CH3:21])=[CH:140][CH3:16])[C@H:73]2O', '47 48 C:14 17.19 -6.49 C:10004 24.50 -12.01 C:2004 12.33 -3.72 C:111 12.33 -19.07 C:10201 20.91 -12.78 C:2201 9.95 -6.49 C:109 15.97 -14.18 C:12 22.11 -6.49 C:13 23.31 -8.54 C:15 12.88 -11.22 C:108 12.33 -13.48 O 23.31 -9.94 O 13.55 -5.78 O 11.12 -16.97 O 12.33 -12.08 O 18.40 -10.01 O 14.76 -6.49 O 23.31 -7.13 O 12.15 -10.01 C:10003 23.34 -12.74 C:2003 11.12 -4.41 C:110 13.55 -18.37 C:104 14.76 -16.28 C:9 19.64 -7.82 C:5 15.97 -10.01 O 20.91 -10.01 O 12.33 -7.84 O 14.76 -12.08 O 12.33 -14.88 C:10002 22.14 -12.05 C:2002 11.12 -5.78 C:7 17.19 -7.82 C:10001 22.14 -10.63 C:2001 12.33 -6.49 C:102 12.33 -16.28 C:107 13.55 -12.78 C:105 14.76 -14.88 C:8 18.40 -8.54 C:103 13.55 -16.97 C:1 14.76 -7.82 C:6 15.97 -8.54 C:10 20.91 -8.54 C:4 14.76 -10.69 C:2 13.55 -8.54 C:11 22.11 -7.82 C:3 13.55 -10.01 C:106 13.55 -14.18 1 32 2 2 20 1 3 21 1 4 22 1 5 30 1 6 31 1 37 7 -1 8 45 1 9 45 1 46 10 -2 47 11 -1 12 33 2 13 34 2 14 35 2 15 36 2 16 38 1 40 17 -1 18 45 1 46 19 -1 20 30 2 21 31 2 39 22 -2 23 37 1 23 39 1 24 38 1 24 42 1 25 41 1 25 43 1 26 33 1 26 42 1 27 34 1 44 27 -1 28 36 1 43 28 -2 29 35 1 29 47 1 30 33 1 31 34 1 32 38 1 41 32 -1 35 39 1 47 36 -2 37 47 1 40 41 1 40 44 1 42 45 1 43 46 1 44 46 1', '47 48 C 17.19 -6.49 C 24.50 -12.01 C 12.33 -3.72 C 12.33 -19.07 C 20.91 -12.78 C 9.95 -6.49 C 15.97 -14.18 C 22.11 -6.49 C 23.31 -8.54 C 12.88 -11.22 C 12.33 -13.48 O 23.31 -9.94 O 13.55 -5.78 O 11.12 -16.97 O 12.33 -12.08 O 18.40 -10.01 O 14.76 -6.49 O 23.31 -7.13 O 12.15 -10.01 C 23.34 -12.74 C 11.12 -4.41 C 13.55 -18.37 C 14.76 -16.28 C 19.64 -7.82 C 15.97 -10.01 O 20.91 -10.01 O 12.33 -7.84 O 14.76 -12.08 O 12.33 -14.88 C 22.14 -12.05 C 11.12 -5.78 C 17.19 -7.82 C 22.14 -10.63 C 12.33 -6.49 C 12.33 -16.28 C 13.55 -12.78 C 14.76 -14.88 C 18.40 -8.54 C 13.55 -16.97 C 14.76 -7.82 C 15.97 -8.54 C 20.91 -8.54 C 14.76 -10.69 C 13.55 -8.54 C 22.11 -7.82 C 13.55 -10.01 C 13.55 -14.18 1 32 2 2 20 1 3 21 1 4 22 1 5 30 1 6 31 1 37 7 -1 8 45 1 9 45 1 46 10 -2 47 11 -1 12 33 2 13 34 2 14 35 2 15 36 2 16 38 1 40 17 -1 18 45 1 46 19 -1 20 30 2 21 31 2 39 22 -2 23 37 1 23 39 1 24 38 1 24 42 1 25 41 1 25 43 1 26 33 1 26 42 1 27 34 1 44 27 -1 28 36 1 43 28 -2 29 35 1 29 47 1 30 33 1 31 34 1 32 38 1 41 32 -1 35 39 1 47 36 -2 37 47 1 40 41 1 40 44 1 42 45 1 43 46 1 44 46 1', '47 48 C:114 17.19 -6.49 C:16 24.50 -12.01 C:16 12.33 -3.72 C:11 12.33 -19.07 C:21 20.91 -12.78 C:21 9.95 -6.49 C:17 15.97 -14.18 C:26 22.11 -6.49 C:26 23.31 -8.54 C:23 12.88 -11.22 C:24 12.33 -13.48 O 23.31 -9.94 O 13.55 -5.78 O 11.12 -16.97 O 12.33 -12.08 O 18.40 -10.01 O 14.76 -6.49 O 23.31 -7.13 O 12.15 -10.01 C:139 23.34 -12.74 C:140 11.12 -4.41 C:24 13.55 -18.37 C:32 14.76 -16.28 C:35 19.64 -7.82 C:25 15.97 -10.01 O 20.91 -10.01 O 12.33 -7.84 O 14.76 -12.08 O 12.33 -14.88 C:127 22.14 -12.05 C:128 11.12 -5.78 C:148 17.19 -7.82 C:167 22.14 -10.63 C:167 12.33 -6.49 C:174 12.33 -16.28 C:170 13.55 -12.78 C:38 14.76 -14.88 C:70 18.40 -8.54 C:43 13.55 -16.97 C:73 14.76 -7.82 C:39 15.97 -8.54 C:77 20.91 -8.54 C:79 14.76 -10.69 C:71 13.55 -8.54 C:72 22.11 -7.82 C:73 13.55 -10.01 C:88 13.55 -14.18 1 32 2 2 20 1 3 21 1 4 22 1 5 30 1 6 31 1 37 7 -1 8 45 1 9 45 1 46 10 -2 47 11 -1 12 33 2 13 34 2 14 35 2 15 36 2 16 38 1 40 17 -1 18 45 1 46 19 -1 20 30 2 21 31 2 39 22 -2 23 37 1 23 39 1 24 38 1 24 42 1 25 41 1 25 43 1 26 33 1 26 42 1 27 34 1 44 27 -1 28 36 1 43 28 -2 29 35 1 29 47 1 30 33 1 31 34 1 32 38 1 41 32 -1 35 39 1 47 36 -2 37 47 1 40 41 1 40 44 1 42 45 1 43 46 1 44 46 1', 'C35H54O12', 666.367, 'C', 'hca08_308_6', 4878, '', '', '1', 47, NULL, NULL),
(19437, 'Axinisothiocyanate M', '', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:5]12[CH2:6][C@:7](O)([C:11](=[CH2:13])[CH3:12])[CH2:8][CH2:9][C@@:10]1([CH3:14])[CH2:1][CH2:2][CH2:3][C@@:4]2([CH3:15])N=[C:4001]=S', '[H][C@@]12C[C@](O)(C(=C)C)CC[C@@]1(C)CCC[C@@]2(C)N=C=S', '[H][C@@:47]12[CH2:33][C@:74](O)([C:152](=[CH2:109])[CH3:19])[CH2:32][CH2:40][C@@:34]1([CH3:18])[CH2:40][CH2:19][CH2:42][C@@:65]2([CH3:22])N=[C:9999]=S', '20 21 H 16.01 -11.66 C:13 20.90 -10.66 C:12 19.69 -12.75 C:14 16.01 -7.80 C:15 15.60 -12.60 O 19.69 -9.97 S 15.53 -15.01 C:4001 14.81 -13.81 C:2 13.54 -9.23 C:1 14.78 -8.51 C:9 17.24 -8.51 C:3 13.54 -10.66 C:8 18.47 -9.23 C:6 17.24 -11.36 N 14.10 -12.60 C:11 19.69 -11.36 C:5 16.01 -10.66 C:10 16.01 -9.23 C:7 18.47 -10.66 C:4 14.78 -11.36 17 1 -2 2 16 2 3 16 1 18 4 -1 20 5 -1 19 6 -2 7 8 2 8 15 2 9 10 1 9 12 1 10 18 1 11 13 1 11 18 1 12 20 1 13 19 1 14 17 1 14 19 1 20 15 -2 19 16 -1 17 18 1 17 20 1', '20 21 H 16.01 -11.66 C 20.90 -10.66 C 19.69 -12.75 C 16.01 -7.80 C 15.60 -12.60 O 19.69 -9.97 S 15.53 -15.01 C 14.81 -13.81 C 13.54 -9.23 C 14.78 -8.51 C 17.24 -8.51 C 13.54 -10.66 C 18.47 -9.23 C 17.24 -11.36 N 14.10 -12.60 C 19.69 -11.36 C 16.01 -10.66 C 16.01 -9.23 C 18.47 -10.66 C 14.78 -11.36 17 1 -2 2 16 2 3 16 1 18 4 -1 20 5 -1 19 6 -2 7 8 2 8 15 2 9 10 1 9 12 1 10 18 1 11 13 1 11 18 1 12 20 1 13 19 1 14 17 1 14 19 1 20 15 -2 19 16 -1 17 18 1 17 20 1', '20 21 H 16.01 -11.66 C:109 20.90 -10.66 C:19 19.69 -12.75 C:18 16.01 -7.80 C:22 15.60 -12.60 O 19.69 -9.97 S 15.53 -15.01 C 14.81 -13.81 C:19 13.54 -9.23 C:40 14.78 -8.51 C:40 17.24 -8.51 C:42 13.54 -10.66 C:32 18.47 -9.23 C:33 17.24 -11.36 N 14.10 -12.60 C:152 19.69 -11.36 C:47 16.01 -10.66 C:34 16.01 -9.23 C:74 18.47 -10.66 C:65 14.78 -11.36 17 1 -2 2 16 2 3 16 1 18 4 -1 20 5 -1 19 6 -2 7 8 2 8 15 2 9 10 1 9 12 1 10 18 1 11 13 1 11 18 1 12 20 1 13 19 1 14 17 1 14 19 1 20 15 -2 19 16 -1 17 18 1 17 20 1', 'C16H25NOS', 279.251, 'C', 'np08_2004_1', 4879, '', '', '1', 47, NULL, NULL),
(19438, 'Axinisothiocyanate N', '', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:5]12[CH2:6][C@:7](OO)([C:11](=[CH2:13])[CH3:12])[CH2:8][CH2:9][C@@:10]1([CH3:14])[CH2:1][CH2:2][CH2:3][C@@:4]2([CH3:15])N=[C:4001]=S', '[H][C@@]12C[C@](OO)(C(=C)C)CC[C@@]1(C)CCC[C@@]2(C)N=C=S', '[H][C@@:48]12[CH2:27][C@:85](OO)([C:148](=[CH2:112])[CH3:19])[CH2:28][CH2:40][C@@:35]1([CH3:18])[CH2:40][CH2:19][CH2:42][C@@:65]2([CH3:22])N=[C:9999]=S', '21 22 H 16.01 -11.66 C:13 20.90 -10.66 C:12 19.69 -12.75 C:14 16.01 -7.80 C:15 15.60 -12.60 O 19.69 -8.57 S 15.53 -15.01 C:4001 14.81 -13.81 C:2 13.54 -9.23 C:1 14.78 -8.51 C:3 13.54 -10.66 C:9 17.24 -8.51 C:8 18.47 -9.23 C:6 17.24 -11.36 N 14.10 -12.60 O 19.69 -9.97 C:11 19.69 -11.36 C:5 16.01 -10.66 C:10 16.01 -9.23 C:4 14.78 -11.36 C:7 18.47 -10.66 18 1 -2 2 17 2 3 17 1 19 4 -1 20 5 -1 6 16 1 7 8 2 8 15 2 9 10 1 9 11 1 10 19 1 11 20 1 12 13 1 12 19 1 13 21 1 14 18 1 14 21 1 20 15 -2 21 16 -2 21 17 -1 18 19 1 18 20 1', '21 22 H 16.01 -11.66 C 20.90 -10.66 C 19.69 -12.75 C 16.01 -7.80 C 15.60 -12.60 O 19.69 -8.57 S 15.53 -15.01 C 14.81 -13.81 C 13.54 -9.23 C 14.78 -8.51 C 13.54 -10.66 C 17.24 -8.51 C 18.47 -9.23 C 17.24 -11.36 N 14.10 -12.60 O 19.69 -9.97 C 19.69 -11.36 C 16.01 -10.66 C 16.01 -9.23 C 14.78 -11.36 C 18.47 -10.66 18 1 -2 2 17 2 3 17 1 19 4 -1 20 5 -1 6 16 1 7 8 2 8 15 2 9 10 1 9 11 1 10 19 1 11 20 1 12 13 1 12 19 1 13 21 1 14 18 1 14 21 1 20 15 -2 21 16 -2 21 17 -1 18 19 1 18 20 1', '21 22 H 16.01 -11.66 C:112 20.90 -10.66 C:19 19.69 -12.75 C:18 16.01 -7.80 C:22 15.60 -12.60 O 19.69 -8.57 S 15.53 -15.01 C 14.81 -13.81 C:19 13.54 -9.23 C:40 14.78 -8.51 C:42 13.54 -10.66 C:40 17.24 -8.51 C:28 18.47 -9.23 C:27 17.24 -11.36 N 14.10 -12.60 O 19.69 -9.97 C:148 19.69 -11.36 C:48 16.01 -10.66 C:35 16.01 -9.23 C:65 14.78 -11.36 C:85 18.47 -10.66 18 1 -2 2 17 2 3 17 1 19 4 -1 20 5 -1 6 16 1 7 8 2 8 15 2 9 10 1 9 11 1 10 19 1 11 20 1 12 13 1 12 19 1 13 21 1 14 18 1 14 21 1 20 15 -2 21 16 -2 21 17 -1 18 19 1 18 20 1', 'C16H25NO2S', 295.251, 'C', 'np08_2004_2', 4879, '', '', '1', 47, NULL, NULL),
(19439, 'Axinythiocyanate A', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[H][C@:6]1([C@:7]([CH3:14])([CH2:8][CH2:9][CH:10]=[C:11]([CH3:12])[CH3:13])N=[C:7001]=S)[CH2:1][CH:2]=[C:3]([CH3:15])[CH2:4][CH2:5]1', '[H][C@]1([C@](C)(CCC=C(C)C)N=C=S)CC=C(C)CC1', '[H][C@:43]1([C@:64]([CH3:24])([CH2:39][CH2:23][CH:123]=[C:133]([CH3:18])[CH3:26])N=[C:112]=S)[CH2:27][CH:120]=[C:134]([CH3:23])[CH2:31][CH2:25]1', '19 19 H 15.37 -11.46 C:12 21.54 -10.40 C:13 22.78 -12.53 C:15 11.68 -14.66 C:14 17.29 -10.60 S 17.24 -8.16 C:7001 16.56 -9.38 C:10 20.32 -12.53 C:2 12.92 -12.53 C:9 19.06 -11.81 C:4 14.15 -14.66 C:1 14.15 -11.81 C:8 17.82 -12.53 C:5 15.37 -13.95 N 15.88 -10.60 C:11 21.54 -11.81 C:3 12.92 -13.95 C:6 15.37 -12.53 C:7 16.59 -11.81 18 1 -1 2 16 1 3 16 1 4 17 1 19 5 -2 6 7 2 7 15 2 8 10 1 8 16 2 9 12 1 9 17 2 10 13 1 11 14 1 11 17 1 12 18 1 13 19 1 14 18 1 19 15 -1 18 19 1', '19 19 H 15.37 -11.46 C 21.54 -10.40 C 22.78 -12.53 C 11.68 -14.66 C 17.29 -10.60 S 17.24 -8.16 C 16.56 -9.38 C 20.32 -12.53 C 12.92 -12.53 C 19.06 -11.81 C 14.15 -14.66 C 14.15 -11.81 C 17.82 -12.53 C 15.37 -13.95 N 15.88 -10.60 C 21.54 -11.81 C 12.92 -13.95 C 15.37 -12.53 C 16.59 -11.81 18 1 -1 2 16 1 3 16 1 4 17 1 19 5 -2 6 7 2 7 15 2 8 10 1 8 16 2 9 12 1 9 17 2 10 13 1 11 14 1 11 17 1 12 18 1 13 19 1 14 18 1 19 15 -1 18 19 1', '19 19 H 15.37 -11.46 C:18 21.54 -10.40 C:26 22.78 -12.53 C:23 11.68 -14.66 C:24 17.29 -10.60 S 17.24 -8.16 C:112 16.56 -9.38 C:123 20.32 -12.53 C:120 12.92 -12.53 C:23 19.06 -11.81 C:31 14.15 -14.66 C:27 14.15 -11.81 C:39 17.82 -12.53 C:25 15.37 -13.95 N 15.88 -10.60 C:133 21.54 -11.81 C:134 12.92 -13.95 C:43 15.37 -12.53 C:64 16.59 -11.81 18 1 -1 2 16 1 3 16 1 4 17 1 19 5 -2 6 7 2 7 15 2 8 10 1 8 16 2 9 12 1 9 17 2 10 13 1 11 14 1 11 17 1 12 18 1 13 19 1 14 18 1 19 15 -1 18 19 1', 'C16H25NS', 263.252, 'C', 'np08_2004_3', 4879, '', '', '1', 47, NULL, NULL),
(19440, 'Axinysone A', '', 'Terpenoids', 'Sesquiterpenoids', 'Aristolanes', '[H][C@:7]23[C:8](=O)[CH:9]=[C:10]1[C@@H:1](O)[CH2:2][CH2:3][C@H:4]([CH3:15])[C@@:5]1([CH3:14])[C@@:6]2([H])[C@@:11]3([CH3:12])[CH3:13]', '[H][C@]23C(=O)C=C1[C@@H](O)CC[C@H](C)[C@@]1(C)[C@@]2([H])[C@@]3(C)C', '[H][C@:35]23[C:197](=O)[CH:121]=[C:169]1[C@@H:69](O)[CH2:35][CH2:28][C@H:39]([CH3:16])[C@@:40]1([CH3:23])[C@@:40]2([H])[C@@:24]3([CH3:30])[CH3:17]', '19 21 H 20.11 -12.20 H 17.87 -13.56 C:15 15.37 -13.97 C:12 20.36 -13.97 C:13 19.10 -14.66 C:14 16.61 -13.25 O 20.32 -9.64 O 15.37 -8.23 C:9 17.87 -9.64 C:3 14.11 -11.81 C:2 14.11 -10.35 C:8 19.10 -10.35 C:10 16.61 -10.35 C:4 15.37 -12.53 C:1 15.37 -9.64 C:11 19.10 -13.25 C:7 19.10 -11.81 C:5 16.61 -11.81 C:6 17.87 -12.53 17 1 -1 19 2 -1 14 3 -1 16 4 -1 16 5 -2 18 6 -1 7 12 2 15 8 -2 9 12 1 9 13 2 10 11 1 10 14 1 11 15 1 12 17 1 13 15 1 13 18 1 14 18 1 16 17 1 16 19 1 17 19 1 18 19 1', '19 21 H 20.11 -12.20 H 17.87 -13.56 C 15.37 -13.97 C 20.36 -13.97 C 19.10 -14.66 C 16.61 -13.25 O 20.32 -9.64 O 15.37 -8.23 C 17.87 -9.64 C 14.11 -11.81 C 14.11 -10.35 C 19.10 -10.35 C 16.61 -10.35 C 15.37 -12.53 C 15.37 -9.64 C 19.10 -13.25 C 19.10 -11.81 C 16.61 -11.81 C 17.87 -12.53 17 1 -1 19 2 -1 14 3 -1 16 4 -1 16 5 -2 18 6 -1 7 12 2 15 8 -2 9 12 1 9 13 2 10 11 1 10 14 1 11 15 1 12 17 1 13 15 1 13 18 1 14 18 1 16 17 1 16 19 1 17 19 1 18 19 1', '19 21 H 20.11 -12.20 H 17.87 -13.56 C:16 15.37 -13.97 C:30 20.36 -13.97 C:17 19.10 -14.66 C:23 16.61 -13.25 O 20.32 -9.64 O 15.37 -8.23 C:121 17.87 -9.64 C:28 14.11 -11.81 C:35 14.11 -10.35 C:197 19.10 -10.35 C:169 16.61 -10.35 C:39 15.37 -12.53 C:69 15.37 -9.64 C:24 19.10 -13.25 C:35 19.10 -11.81 C:40 16.61 -11.81 C:40 17.87 -12.53 17 1 -1 19 2 -1 14 3 -1 16 4 -1 16 5 -2 18 6 -1 7 12 2 15 8 -2 9 12 1 9 13 2 10 11 1 10 14 1 11 15 1 12 17 1 13 15 1 13 18 1 14 18 1 16 17 1 16 19 1 17 19 1 18 19 1', 'C15H22O2', 234.175, 'C', 'np08_2004_4', 4879, '', '', '1', 47, NULL, NULL),
(19441, 'Axinysone B', '', 'Terpenoids', 'Sesquiterpenoids', 'Aristolanes', '[H][C@:7]23[C:8](=O)[CH:9]=[C:10]1[C@H:1](O)[CH2:2][CH2:3][C@H:4]([CH3:15])[C@@:5]1([CH3:14])[C@@:6]2([H])[C@@:11]3([CH3:12])[CH3:13]', '[H][C@]23C(=O)C=C1[C@H](O)CC[C@H](C)[C@@]1(C)[C@@]2([H])[C@@]3(C)C', '[H][C@:36]23[C:197](=O)[CH:127]=[C:165]1[C@H:73](O)[CH2:33][CH2:25][C@H:39]([CH3:16])[C@@:39]1([CH3:25])[C@@:40]2([H])[C@@:25]3([CH3:30])[CH3:16]', '19 21 H 20.09 -12.19 H 17.86 -13.55 C:15 15.36 -13.96 C:12 20.34 -13.96 C:13 19.08 -14.65 C:14 16.60 -13.24 O 20.30 -9.63 O 15.36 -8.22 C:9 17.86 -9.63 C:3 14.10 -11.80 C:2 14.10 -10.34 C:8 19.08 -10.34 C:10 16.60 -10.34 C:4 15.36 -12.52 C:1 15.36 -9.63 C:11 19.08 -13.24 C:7 19.08 -11.80 C:5 16.60 -11.80 C:6 17.86 -12.52 17 1 -1 19 2 -1 14 3 -1 16 4 -1 16 5 -2 18 6 -1 7 12 2 15 8 -1 9 12 1 9 13 2 10 11 1 10 14 1 11 15 1 12 17 1 13 15 1 13 18 1 14 18 1 16 17 1 16 19 1 17 19 1 18 19 1', '19 21 H 20.09 -12.19 H 17.86 -13.55 C 15.36 -13.96 C 20.34 -13.96 C 19.08 -14.65 C 16.60 -13.24 O 20.30 -9.63 O 15.36 -8.22 C 17.86 -9.63 C 14.10 -11.80 C 14.10 -10.34 C 19.08 -10.34 C 16.60 -10.34 C 15.36 -12.52 C 15.36 -9.63 C 19.08 -13.24 C 19.08 -11.80 C 16.60 -11.80 C 17.86 -12.52 17 1 -1 19 2 -1 14 3 -1 16 4 -1 16 5 -2 18 6 -1 7 12 2 15 8 -1 9 12 1 9 13 2 10 11 1 10 14 1 11 15 1 12 17 1 13 15 1 13 18 1 14 18 1 16 17 1 16 19 1 17 19 1 18 19 1', '19 21 H 20.09 -12.19 H 17.86 -13.55 C:16 15.36 -13.96 C:30 20.34 -13.96 C:16 19.08 -14.65 C:25 16.60 -13.24 O 20.30 -9.63 O 15.36 -8.22 C:127 17.86 -9.63 C:25 14.10 -11.80 C:33 14.10 -10.34 C:197 19.08 -10.34 C:165 16.60 -10.34 C:39 15.36 -12.52 C:73 15.36 -9.63 C:25 19.08 -13.24 C:36 19.08 -11.80 C:39 16.60 -11.80 C:40 17.86 -12.52 17 1 -1 19 2 -1 14 3 -1 16 4 -1 16 5 -2 18 6 -1 7 12 2 15 8 -1 9 12 1 9 13 2 10 11 1 10 14 1 11 15 1 12 17 1 13 15 1 13 18 1 14 18 1 16 17 1 16 19 1 17 19 1 18 19 1', 'C15H22O2', 234.175, 'C', 'np08_2004_5', 4879, '', '', '1', 47, NULL, NULL),
(19442, 'Axinysone C', '', 'Terpenoids', 'Sesquiterpenoids', 'Aristolanes', '[H][C@:7]23[C:8](=O)[CH:9]=[C:10]1[C@H:1](OO)[CH2:2][CH2:3][C@H:4]([CH3:15])[C@@:5]1([CH3:14])[C@@:6]2([H])[C@:11]3([CH3:13])[CH3:12]', '[H][C@]23C(=O)C=C1[C@H](OO)CC[C@H](C)[C@@]1(C)[C@@]2([H])[C@]3(C)C', '[H][C@:36]23[C:197](=O)[CH:131]=[C:160]1[C@H:86](OO)[CH2:29][CH2:23][C@H:39]([CH3:16])[C@@:39]1([CH3:23])[C@@:40]2([H])[C@:25]3([CH3:16])[CH3:30]', '20 22 H 20.09 -12.53 H 17.86 -13.89 C:15 15.36 -14.30 C:13 19.08 -14.99 C:12 20.34 -14.30 C:14 16.60 -13.58 O 20.30 -9.97 O 16.57 -7.86 C:9 17.86 -9.97 C:3 14.10 -12.14 C:2 14.10 -10.68 O 15.36 -8.56 C:8 19.08 -10.68 C:10 16.60 -10.68 C:4 15.36 -12.86 C:1 15.36 -9.97 C:11 19.08 -13.58 C:7 19.08 -12.14 C:5 16.60 -12.14 C:6 17.86 -12.86 18 1 -1 20 2 -1 15 3 -1 17 4 -2 17 5 -1 19 6 -1 7 13 2 8 12 1 9 13 1 9 14 2 10 11 1 10 15 1 11 16 1 16 12 -1 13 18 1 14 16 1 14 19 1 15 19 1 17 18 1 17 20 1 18 20 1 19 20 1', '20 22 H 20.09 -12.53 H 17.86 -13.89 C 15.36 -14.30 C 19.08 -14.99 C 20.34 -14.30 C 16.60 -13.58 O 20.30 -9.97 O 16.57 -7.86 C 17.86 -9.97 C 14.10 -12.14 C 14.10 -10.68 O 15.36 -8.56 C 19.08 -10.68 C 16.60 -10.68 C 15.36 -12.86 C 15.36 -9.97 C 19.08 -13.58 C 19.08 -12.14 C 16.60 -12.14 C 17.86 -12.86 18 1 -1 20 2 -1 15 3 -1 17 4 -2 17 5 -1 19 6 -1 7 13 2 8 12 1 9 13 1 9 14 2 10 11 1 10 15 1 11 16 1 16 12 -1 13 18 1 14 16 1 14 19 1 15 19 1 17 18 1 17 20 1 18 20 1 19 20 1', '20 22 H 20.09 -12.53 H 17.86 -13.89 C:16 15.36 -14.30 C:16 19.08 -14.99 C:30 20.34 -14.30 C:23 16.60 -13.58 O 20.30 -9.97 O 16.57 -7.86 C:131 17.86 -9.97 C:23 14.10 -12.14 C:29 14.10 -10.68 O 15.36 -8.56 C:197 19.08 -10.68 C:160 16.60 -10.68 C:39 15.36 -12.86 C:86 15.36 -9.97 C:25 19.08 -13.58 C:36 19.08 -12.14 C:39 16.60 -12.14 C:40 17.86 -12.86 18 1 -1 20 2 -1 15 3 -1 17 4 -2 17 5 -1 19 6 -1 7 13 2 8 12 1 9 13 1 9 14 2 10 11 1 10 15 1 11 16 1 16 12 -1 13 18 1 14 16 1 14 19 1 15 19 1 17 18 1 17 20 1 18 20 1 19 20 1', 'C15H22O3', 250.175, 'C', 'np08_2004_6', 4879, '', '', '1', 47, NULL, NULL),
(19443, 'Axinysone D', '', 'Terpenoids', 'Sesquiterpenoids', 'Aristolanes', '[H][C@:7]23[C:8](=O)[C@H:9](O)[C@@:10]1(O)[CH2:1][CH2:2][CH2:3][C@H:4]([CH3:15])[C@@:5]1([CH3:14])[C@@:6]2([H])[C@@:11]3([CH3:12])[CH3:13]', '[H][C@]23C(=O)[C@H](O)[C@@]1(O)CCC[C@H](C)[C@@]1(C)[C@@]2([H])[C@@]3(C)C', '[H][C@:36]23[C:209](=O)[C@H:75](O)[C@@:83]1(O)[CH2:32][CH2:23][CH2:29][C@H:34]([CH3:17])[C@@:42]1([CH3:18])[C@@:42]2([H])[C@@:30]3([CH3:32])[CH3:19]', '20 22 H 20.11 -12.15 H 17.88 -13.51 C:15 15.38 -13.92 C:12 20.36 -13.92 C:13 19.10 -14.61 C:14 16.62 -13.20 O 20.32 -9.59 O 17.88 -8.19 O 16.62 -8.90 C:2 14.12 -10.30 C:3 14.12 -11.76 C:1 15.38 -9.59 C:8 19.10 -10.30 C:4 15.38 -12.48 C:9 17.88 -9.59 C:11 19.10 -13.20 C:7 19.10 -11.76 C:6 17.88 -12.48 C:5 16.62 -11.76 C:10 16.62 -10.30 17 1 -1 18 2 -1 14 3 -1 16 4 -1 16 5 -2 19 6 -1 7 13 2 15 8 -1 20 9 -1 10 11 1 10 12 1 11 14 1 12 20 1 13 15 1 13 17 1 14 19 1 15 20 1 16 17 1 16 18 1 17 18 1 18 19 1 19 20 1', '20 22 H 20.11 -12.15 H 17.88 -13.51 C 15.38 -13.92 C 20.36 -13.92 C 19.10 -14.61 C 16.62 -13.20 O 20.32 -9.59 O 17.88 -8.19 O 16.62 -8.90 C 14.12 -10.30 C 14.12 -11.76 C 15.38 -9.59 C 19.10 -10.30 C 15.38 -12.48 C 17.88 -9.59 C 19.10 -13.20 C 19.10 -11.76 C 17.88 -12.48 C 16.62 -11.76 C 16.62 -10.30 17 1 -1 18 2 -1 14 3 -1 16 4 -1 16 5 -2 19 6 -1 7 13 2 15 8 -1 20 9 -1 10 11 1 10 12 1 11 14 1 12 20 1 13 15 1 13 17 1 14 19 1 15 20 1 16 17 1 16 18 1 17 18 1 18 19 1 19 20 1', '20 22 H 20.11 -12.15 H 17.88 -13.51 C:17 15.38 -13.92 C:32 20.36 -13.92 C:19 19.10 -14.61 C:18 16.62 -13.20 O 20.32 -9.59 O 17.88 -8.19 O 16.62 -8.90 C:23 14.12 -10.30 C:29 14.12 -11.76 C:32 15.38 -9.59 C:209 19.10 -10.30 C:34 15.38 -12.48 C:75 17.88 -9.59 C:30 19.10 -13.20 C:36 19.10 -11.76 C:42 17.88 -12.48 C:42 16.62 -11.76 C:83 16.62 -10.30 17 1 -1 18 2 -1 14 3 -1 16 4 -1 16 5 -2 19 6 -1 7 13 2 15 8 -1 20 9 -1 10 11 1 10 12 1 11 14 1 12 20 1 13 15 1 13 17 1 14 19 1 15 20 1 16 17 1 16 18 1 17 18 1 18 19 1 19 20 1', 'C15H24O3', 252.175, 'C', 'np08_2004_7', 4879, '', '', '1', 47, NULL, NULL),
(19444, 'Axinysone E', '', 'Terpenoids', 'Sesquiterpenoids', 'Aristolanes', '[H][C@:9]13O[C@@:8]1([H])[C@:7]2([H])[C@:11]([CH3:12])([CH3:13])[C@:6]2([H])[C@@:5]4([CH3:14])[C:10]3=[CH:1][C:2](=O)[CH2:3][C@@H:4]4[CH3:15]', '[H][C@]13O[C@@]1([H])[C@]2([H])[C@](C)(C)[C@]2([H])[C@@]4(C)C3=CC(=O)C[C@@H]4C', '[H][C@:57]13O[C@@:56]1([H])[C@:23]2([H])[C@:21]([CH3:29])([CH3:16])[C@:32]2([H])[C@@:38]4([CH3:22])[C:165]3=[CH:130][C:198](=O)[CH2:42][C@@H:38]4[CH3:15]', '21 24 H 18.46 -8.35 H 20.66 -9.72 H 20.78 -12.00 H 18.49 -13.40 C:15 15.93 -13.82 C:12 21.03 -13.82 C:13 19.74 -14.53 C:14 17.20 -13.09 O 13.41 -9.37 C:1 15.93 -9.37 C:3 14.64 -11.60 O 19.74 -8.67 C:2 14.64 -10.10 C:10 17.20 -10.10 C:4 15.93 -12.35 C:11 19.74 -13.09 C:9 18.49 -9.37 C:8 19.74 -10.10 C:5 17.20 -11.60 C:7 19.74 -11.60 C:6 18.49 -12.35 17 1 -2 18 2 -2 20 3 -1 21 4 -1 15 5 -1 16 6 -1 16 7 -2 19 8 -1 9 13 2 10 13 1 10 14 2 11 13 1 11 15 1 12 17 1 12 18 1 14 17 1 14 19 1 15 19 1 16 20 1 16 21 1 17 18 1 18 20 1 19 21 1 20 21 1', '21 24 H 18.46 -8.35 H 20.66 -9.72 H 20.78 -12.00 H 18.49 -13.40 C 15.93 -13.82 C 21.03 -13.82 C 19.74 -14.53 C 17.20 -13.09 O 13.41 -9.37 C 15.93 -9.37 C 14.64 -11.60 O 19.74 -8.67 C 14.64 -10.10 C 17.20 -10.10 C 15.93 -12.35 C 19.74 -13.09 C 18.49 -9.37 C 19.74 -10.10 C 17.20 -11.60 C 19.74 -11.60 C 18.49 -12.35 17 1 -2 18 2 -2 20 3 -1 21 4 -1 15 5 -1 16 6 -1 16 7 -2 19 8 -1 9 13 2 10 13 1 10 14 2 11 13 1 11 15 1 12 17 1 12 18 1 14 17 1 14 19 1 15 19 1 16 20 1 16 21 1 17 18 1 18 20 1 19 21 1 20 21 1', '21 24 H 18.46 -8.35 H 20.66 -9.72 H 20.78 -12.00 H 18.49 -13.40 C:15 15.93 -13.82 C:29 21.03 -13.82 C:16 19.74 -14.53 C:22 17.20 -13.09 O 13.41 -9.37 C:130 15.93 -9.37 C:42 14.64 -11.60 O 19.74 -8.67 C:198 14.64 -10.10 C:165 17.20 -10.10 C:38 15.93 -12.35 C:21 19.74 -13.09 C:57 18.49 -9.37 C:56 19.74 -10.10 C:38 17.20 -11.60 C:23 19.74 -11.60 C:32 18.49 -12.35 17 1 -2 18 2 -2 20 3 -1 21 4 -1 15 5 -1 16 6 -1 16 7 -2 19 8 -1 9 13 2 10 13 1 10 14 2 11 13 1 11 15 1 12 17 1 12 18 1 14 17 1 14 19 1 15 19 1 16 20 1 16 21 1 17 18 1 18 20 1 19 21 1 20 21 1', 'C15H20O2', 232.191, 'C', 'np08_2004_8', 4879, '', '', '1', 47, NULL, NULL),
(19445, 'Axinynitrile A', '', 'Terpenoids', 'Sesquiterpenoids', 'Aristolanes', '[H][C@:7]23[C@@H:8]([C:8001]#N)[CH:9]=[C:10]1[CH2:1][CH2:2][CH2:3][C@H:4]([CH3:15])[C@@:5]1([CH3:14])[C@@:6]2([H])[C@@:11]3([CH3:12])[CH3:13]', '[H][C@]23[C@@H](C#N)C=C1CCC[C@H](C)[C@@]1(C)[C@@]2([H])[C@@]3(C)C', '[H][C@:21]23[C@@H:25]([C:122]#N)[CH:112]=[C:146]1[CH2:33][CH2:26][CH2:31][C@H:38]([CH3:16])[C@@:37]1([CH3:21])[C@@:32]2([H])[C@@:19]3([CH3:30])[CH3:16]', '19 21 H 19.57 -11.83 H 17.33 -13.20 C:15 14.83 -13.61 C:12 19.82 -13.61 C:13 18.55 -14.30 C:14 16.07 -12.89 N 20.88 -8.54 C:8001 19.72 -9.26 C:9 17.33 -9.26 C:2 13.57 -9.97 C:1 14.83 -9.26 C:3 13.57 -11.44 C:10 16.07 -9.97 C:4 14.83 -12.17 C:8 18.55 -9.97 C:11 18.55 -12.89 C:7 18.55 -11.44 C:5 16.07 -11.44 C:6 17.33 -12.17 17 1 -1 19 2 -1 14 3 -1 16 4 -1 16 5 -2 18 6 -1 7 8 3 15 8 -2 9 13 2 9 15 1 10 11 1 10 12 1 11 13 1 12 14 1 13 18 1 14 18 1 15 17 1 16 17 1 16 19 1 17 19 1 18 19 1', '19 21 H 19.57 -11.83 H 17.33 -13.20 C 14.83 -13.61 C 19.82 -13.61 C 18.55 -14.30 C 16.07 -12.89 N 20.88 -8.54 C 19.72 -9.26 C 17.33 -9.26 C 13.57 -9.97 C 14.83 -9.26 C 13.57 -11.44 C 16.07 -9.97 C 14.83 -12.17 C 18.55 -9.97 C 18.55 -12.89 C 18.55 -11.44 C 16.07 -11.44 C 17.33 -12.17 17 1 -1 19 2 -1 14 3 -1 16 4 -1 16 5 -2 18 6 -1 7 8 3 15 8 -2 9 13 2 9 15 1 10 11 1 10 12 1 11 13 1 12 14 1 13 18 1 14 18 1 15 17 1 16 17 1 16 19 1 17 19 1 18 19 1', '19 21 H 19.57 -11.83 H 17.33 -13.20 C:16 14.83 -13.61 C:30 19.82 -13.61 C:16 18.55 -14.30 C:21 16.07 -12.89 N 20.88 -8.54 C:122 19.72 -9.26 C:112 17.33 -9.26 C:26 13.57 -9.97 C:33 14.83 -9.26 C:31 13.57 -11.44 C:146 16.07 -9.97 C:38 14.83 -12.17 C:25 18.55 -9.97 C:19 18.55 -12.89 C:21 18.55 -11.44 C:37 16.07 -11.44 C:32 17.33 -12.17 17 1 -1 19 2 -1 14 3 -1 16 4 -1 16 5 -2 18 6 -1 7 8 3 15 8 -2 9 13 2 9 15 1 10 11 1 10 12 1 11 13 1 12 14 1 13 18 1 14 18 1 15 17 1 16 17 1 16 19 1 17 19 1 18 19 1', 'C16H23N', 229.194, 'C', 'np08_2004_9', 4879, '', '', '1', 47, NULL, NULL),
(19446, '', '1β,5β,8-Trisangeloyloxy-3β,4β,10,11-bisepoxybisabol-7(14en-β-2-ol', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH2:14]=[C:7]([CH:8]([CH2:9][CH:10]1O[C:11]1([CH3:12])[CH3:13])O[C:8001](=O)[C:8002]([CH3:8201])=[CH:8003][CH3:8004])[C@@H:6]3[C@H:1](O[C:1001](=O)[C:1002]([CH3:1201])=[CH:1003][CH3:1004])[C@H:2](O)[C@:3]2([CH3:15])O[C@@H:4]2[C@H:5]3O[C:5001](=O)[C:5002]([CH3:5201])=[CH:5003][CH3:5004]', 'C=C(C(CC1OC1(C)C)OC(=O)C(C)=CC)[C@@H]3[C@H](OC(=O)C(C)=CC)[C@H](O)[C@]2(C)O[C@@H]2[C@H]3OC(=O)C(C)=CC', '[CH2:116]=[C:143]([CH:73]([CH2:32][CH:61]1O[C:59]1([CH3:19])[CH3:25])O[C:167](=O)[C:127]([CH3:20])=[CH:139][CH3:16])[C@@H:44]3[C@H:69](O[C:167](=O)[C:127]([CH3:21])=[CH:140][CH3:16])[C@H:71](O)[C@:59]2([CH3:19])O[C@@H:64]2[C@H:67]3O[C:167](=O)[C:127]([CH3:21])=[CH:140][CH3:16]', '39 41 C:14 17.26 -8.98 C:8004 22.10 -14.58 C:1004 11.19 -6.89 C:5004 19.69 -15.97 C:8201 18.47 -15.28 C:1201 14.84 -6.19 C:5201 16.04 -16.67 C:12 22.16 -8.98 C:13 23.35 -11.08 C:15 12.41 -13.19 O 20.90 -12.48 O 12.41 -8.98 O 18.47 -13.88 O 12.44 -10.38 C:8003 20.90 -15.28 C:1003 12.41 -6.19 C:5003 18.47 -16.67 C:9 19.69 -10.38 O 18.47 -12.48 O 14.84 -8.98 O 16.04 -13.88 O 22.16 -11.76 O 13.62 -13.88 C:8002 19.69 -14.58 C:1002 13.62 -6.89 C:5002 17.26 -15.97 C:7 17.26 -10.38 C:8001 19.69 -13.19 C:1001 13.62 -8.29 C:5001 17.26 -14.58 C:8 18.47 -11.08 C:2 13.62 -11.08 C:10 20.93 -11.08 C:1 14.84 -10.38 C:5 16.04 -12.48 C:6 16.04 -11.08 C:4 14.84 -13.19 C:11 22.16 -10.38 C:3 13.62 -12.48 1 27 2 2 15 1 3 16 1 4 17 1 5 24 1 6 25 1 7 26 1 8 38 1 9 38 1 39 10 -2 11 28 2 12 29 2 13 30 2 32 14 -1 15 24 2 16 25 2 17 26 2 18 31 1 18 33 1 19 28 1 19 31 1 20 29 1 34 20 -1 21 30 1 35 21 -2 22 33 1 22 38 1 37 23 -1 23 39 1 24 28 1 25 29 1 26 30 1 27 31 1 36 27 -1 32 34 1 32 39 1 33 38 1 34 36 1 35 36 1 35 37 1 37 39 1', '39 41 C 17.26 -8.98 C 22.10 -14.58 C 11.19 -6.89 C 19.69 -15.97 C 18.47 -15.28 C 14.84 -6.19 C 16.04 -16.67 C 22.16 -8.98 C 23.35 -11.08 C 12.41 -13.19 O 20.90 -12.48 O 12.41 -8.98 O 18.47 -13.88 O 12.44 -10.38 C 20.90 -15.28 C 12.41 -6.19 C 18.47 -16.67 C 19.69 -10.38 O 18.47 -12.48 O 14.84 -8.98 O 16.04 -13.88 O 22.16 -11.76 O 13.62 -13.88 C 19.69 -14.58 C 13.62 -6.89 C 17.26 -15.97 C 17.26 -10.38 C 19.69 -13.19 C 13.62 -8.29 C 17.26 -14.58 C 18.47 -11.08 C 13.62 -11.08 C 20.93 -11.08 C 14.84 -10.38 C 16.04 -12.48 C 16.04 -11.08 C 14.84 -13.19 C 22.16 -10.38 C 13.62 -12.48 1 27 2 2 15 1 3 16 1 4 17 1 5 24 1 6 25 1 7 26 1 8 38 1 9 38 1 39 10 -2 11 28 2 12 29 2 13 30 2 32 14 -1 15 24 2 16 25 2 17 26 2 18 31 1 18 33 1 19 28 1 19 31 1 20 29 1 34 20 -1 21 30 1 35 21 -2 22 33 1 22 38 1 37 23 -1 23 39 1 24 28 1 25 29 1 26 30 1 27 31 1 36 27 -1 32 34 1 32 39 1 33 38 1 34 36 1 35 36 1 35 37 1 37 39 1', '39 41 C:116 17.26 -8.98 C:16 22.10 -14.58 C:16 11.19 -6.89 C:16 19.69 -15.97 C:20 18.47 -15.28 C:21 14.84 -6.19 C:21 16.04 -16.67 C:19 22.16 -8.98 C:25 23.35 -11.08 C:19 12.41 -13.19 O 20.90 -12.48 O 12.41 -8.98 O 18.47 -13.88 O 12.44 -10.38 C:139 20.90 -15.28 C:140 12.41 -6.19 C:140 18.47 -16.67 C:32 19.69 -10.38 O 18.47 -12.48 O 14.84 -8.98 O 16.04 -13.88 O 22.16 -11.76 O 13.62 -13.88 C:127 19.69 -14.58 C:127 13.62 -6.89 C:127 17.26 -15.97 C:143 17.26 -10.38 C:167 19.69 -13.19 C:167 13.62 -8.29 C:167 17.26 -14.58 C:73 18.47 -11.08 C:71 13.62 -11.08 C:61 20.93 -11.08 C:69 14.84 -10.38 C:67 16.04 -12.48 C:44 16.04 -11.08 C:64 14.84 -13.19 C:59 22.16 -10.38 C:59 13.62 -12.48 1 27 2 2 15 1 3 16 1 4 17 1 5 24 1 6 25 1 7 26 1 8 38 1 9 38 1 39 10 -2 11 28 2 12 29 2 13 30 2 32 14 -1 15 24 2 16 25 2 17 26 2 18 31 1 18 33 1 19 28 1 19 31 1 20 29 1 34 20 -1 21 30 1 35 21 -2 22 33 1 22 38 1 37 23 -1 23 39 1 24 28 1 25 29 1 26 30 1 27 31 1 36 27 -1 32 34 1 32 39 1 33 38 1 34 36 1 35 36 1 35 37 1 37 39 1', 'C30H42O9', 546.316, 'C', 'np08_520_1', 4880, '', '', '1', 47, NULL, NULL),
(19447, '', '1β,8-Bisangeloyloxy-3β,4,10,11-bisepoxybisabol-7(14)-en-β-ol', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH2:14]=[C:7]([CH:8]([CH2:9][CH:10]1O[C:11]1([CH3:13])[CH3:12])O[C:8001](=O)[C:8002]([CH3:8201])=[CH:8003][CH3:8004])[C@H:6]3[CH2:5][C@H:4]2O[C@@:3]2([CH3:15])[C@@H:2](O)[C@H:1]3O[C:1001](=O)[C:1002]([CH3:1201])=[CH:1003][CH3:1004]', 'C=C(C(CC1OC1(C)C)OC(=O)C(C)=CC)[C@H]3C[C@H]2O[C@@]2(C)[C@@H](O)[C@H]3OC(=O)C(C)=CC', '[CH2:114]=[C:147]([CH:74]([CH2:34][CH:60]1O[C:58]1([CH3:25])[CH3:19])O[C:167](=O)[C:128]([CH3:21])=[CH:139][CH3:16])[C@H:40]3[CH2:25][C@H:60]2O[C@@:58]2([CH3:20])[C@@H:72](O)[C@H:70]3O[C:168](=O)[C:128]([CH3:21])=[CH:139][CH3:16]', '32 34 C:14 17.24 -9.65 C:8004 22.10 -15.25 C:1004 11.20 -7.56 C:8201 18.47 -15.96 C:1201 14.83 -6.86 C:13 23.35 -11.76 C:12 22.16 -9.65 C:15 12.41 -13.86 O 20.90 -13.15 O 12.41 -9.65 O 12.44 -11.06 C:8003 20.90 -15.96 C:1003 12.41 -6.86 C:9 19.65 -11.06 C:5 16.05 -13.15 O 18.47 -13.15 O 14.83 -9.65 O 22.16 -12.43 O 13.62 -14.55 C:8002 19.65 -15.25 C:1002 13.62 -7.56 C:7 17.24 -11.06 C:8001 19.65 -13.86 C:1001 13.62 -8.96 C:8 18.47 -11.76 C:2 13.62 -11.76 C:6 16.05 -11.76 C:10 20.93 -11.76 C:4 14.83 -13.86 C:1 14.83 -11.06 C:11 22.16 -11.06 C:3 13.62 -13.15 1 22 2 2 12 1 3 13 1 4 20 1 5 21 1 6 31 1 7 31 1 32 8 -2 9 23 2 10 24 2 26 11 -1 12 20 2 13 21 2 14 25 1 14 28 1 15 27 1 15 29 1 16 23 1 16 25 1 17 24 1 30 17 -1 18 28 1 18 31 1 29 19 -1 19 32 1 20 23 1 21 24 1 22 25 1 27 22 -1 26 30 1 26 32 1 27 30 1 28 31 1 29 32 1', '32 34 C 17.24 -9.65 C 22.10 -15.25 C 11.20 -7.56 C 18.47 -15.96 C 14.83 -6.86 C 23.35 -11.76 C 22.16 -9.65 C 12.41 -13.86 O 20.90 -13.15 O 12.41 -9.65 O 12.44 -11.06 C 20.90 -15.96 C 12.41 -6.86 C 19.65 -11.06 C 16.05 -13.15 O 18.47 -13.15 O 14.83 -9.65 O 22.16 -12.43 O 13.62 -14.55 C 19.65 -15.25 C 13.62 -7.56 C 17.24 -11.06 C 19.65 -13.86 C 13.62 -8.96 C 18.47 -11.76 C 13.62 -11.76 C 16.05 -11.76 C 20.93 -11.76 C 14.83 -13.86 C 14.83 -11.06 C 22.16 -11.06 C 13.62 -13.15 1 22 2 2 12 1 3 13 1 4 20 1 5 21 1 6 31 1 7 31 1 32 8 -2 9 23 2 10 24 2 26 11 -1 12 20 2 13 21 2 14 25 1 14 28 1 15 27 1 15 29 1 16 23 1 16 25 1 17 24 1 30 17 -1 18 28 1 18 31 1 29 19 -1 19 32 1 20 23 1 21 24 1 22 25 1 27 22 -1 26 30 1 26 32 1 27 30 1 28 31 1 29 32 1', '32 34 C:114 17.24 -9.65 C:16 22.10 -15.25 C:16 11.20 -7.56 C:21 18.47 -15.96 C:21 14.83 -6.86 C:25 23.35 -11.76 C:19 22.16 -9.65 C:20 12.41 -13.86 O 20.90 -13.15 O 12.41 -9.65 O 12.44 -11.06 C:139 20.90 -15.96 C:139 12.41 -6.86 C:34 19.65 -11.06 C:25 16.05 -13.15 O 18.47 -13.15 O 14.83 -9.65 O 22.16 -12.43 O 13.62 -14.55 C:128 19.65 -15.25 C:128 13.62 -7.56 C:147 17.24 -11.06 C:167 19.65 -13.86 C:168 13.62 -8.96 C:74 18.47 -11.76 C:72 13.62 -11.76 C:40 16.05 -11.76 C:60 20.93 -11.76 C:60 14.83 -13.86 C:70 14.83 -11.06 C:58 22.16 -11.06 C:58 13.62 -13.15 1 22 2 2 12 1 3 13 1 4 20 1 5 21 1 6 31 1 7 31 1 32 8 -2 9 23 2 10 24 2 26 11 -1 12 20 2 13 21 2 14 25 1 14 28 1 15 27 1 15 29 1 16 23 1 16 25 1 17 24 1 30 17 -1 18 28 1 18 31 1 29 19 -1 19 32 1 20 23 1 21 24 1 22 25 1 27 22 -1 26 30 1 26 32 1 27 30 1 28 31 1 29 32 1', 'C25H36O7', 448.263, 'B', 'np08_520_2', 4880, '', '', '1', 47, NULL, NULL),
(19448, '', '8-Angeloyloxy-3β,4β,10,11-bisepoxy-1β-(2-methylbutyryloxy)bisabol7(14)-en-2β-ol-', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH2:14]=[C:7]([CH:8]([CH2:9][CH:10]1O[C:11]1([CH3:12])[CH3:13])O[C:8001](=O)[C:8002]([CH3:8201])=[CH:8003][CH3:8004])[C@H:6]3[CH2:5][C@H:4]2O[C@@:3]2([CH3:15])[C@@H:2](O)[C@H:1]3O[C:1001](=O)[CH:1002]([CH3:1201])[CH2:1003][CH3:1004]', 'C=C(C(CC1OC1(C)C)OC(=O)C(C)=CC)[C@H]3C[C@H]2O[C@@]2(C)[C@@H](O)[C@H]3OC(=O)C(C)CC', '[CH2:114]=[C:148]([CH:74]([CH2:34][CH:61]1O[C:58]1([CH3:19])[CH3:25])O[C:167](=O)[C:128]([CH3:21])=[CH:139][CH3:16])[C@H:40]3[CH2:25][C@H:60]2O[C@@:58]2([CH3:20])[C@@H:72](O)[C@H:70]3O[C:177](=O)[CH:42]([CH3:17])[CH2:27][CH3:12]', '32 34 C:14 16.59 -10.40 C:8004 21.45 -16.00 C:1004 11.76 -6.20 C:8201 17.82 -16.71 C:1201 14.18 -7.60 C:12 21.51 -10.40 C:13 22.71 -12.51 C:15 11.76 -14.60 O 20.26 -13.89 O 11.76 -10.40 O 11.79 -11.81 C:8003 20.26 -16.71 C:1003 11.76 -7.60 C:9 19.01 -11.81 C:5 15.40 -13.89 O 17.82 -13.89 O 14.18 -10.40 O 21.51 -13.18 O 12.97 -15.29 C:8002 19.01 -16.00 C:7 16.59 -11.81 C:8001 19.01 -14.60 C:1001 12.97 -9.71 C:1002 12.97 -8.30 C:8 17.82 -12.51 C:2 12.97 -12.51 C:6 15.40 -12.51 C:10 20.29 -12.51 C:4 14.18 -14.60 C:1 14.18 -11.81 C:11 21.51 -11.81 C:3 12.97 -13.89 1 21 2 2 12 1 3 13 1 4 20 1 5 24 1 6 31 1 7 31 1 32 8 -2 9 22 2 10 23 2 26 11 -1 12 20 2 13 24 1 14 25 1 14 28 1 15 27 1 15 29 1 16 22 1 16 25 1 17 23 1 30 17 -1 18 28 1 18 31 1 29 19 -1 19 32 1 20 22 1 21 25 1 27 21 -1 23 24 1 26 30 1 26 32 1 27 30 1 28 31 1 29 32 1', '32 34 C 16.59 -10.40 C 21.45 -16.00 C 11.76 -6.20 C 17.82 -16.71 C 14.18 -7.60 C 21.51 -10.40 C 22.71 -12.51 C 11.76 -14.60 O 20.26 -13.89 O 11.76 -10.40 O 11.79 -11.81 C 20.26 -16.71 C 11.76 -7.60 C 19.01 -11.81 C 15.40 -13.89 O 17.82 -13.89 O 14.18 -10.40 O 21.51 -13.18 O 12.97 -15.29 C 19.01 -16.00 C 16.59 -11.81 C 19.01 -14.60 C 12.97 -9.71 C 12.97 -8.30 C 17.82 -12.51 C 12.97 -12.51 C 15.40 -12.51 C 20.29 -12.51 C 14.18 -14.60 C 14.18 -11.81 C 21.51 -11.81 C 12.97 -13.89 1 21 2 2 12 1 3 13 1 4 20 1 5 24 1 6 31 1 7 31 1 32 8 -2 9 22 2 10 23 2 26 11 -1 12 20 2 13 24 1 14 25 1 14 28 1 15 27 1 15 29 1 16 22 1 16 25 1 17 23 1 30 17 -1 18 28 1 18 31 1 29 19 -1 19 32 1 20 22 1 21 25 1 27 21 -1 23 24 1 26 30 1 26 32 1 27 30 1 28 31 1 29 32 1', '32 34 C:114 16.59 -10.40 C:16 21.45 -16.00 C:12 11.76 -6.20 C:21 17.82 -16.71 C:17 14.18 -7.60 C:19 21.51 -10.40 C:25 22.71 -12.51 C:20 11.76 -14.60 O 20.26 -13.89 O 11.76 -10.40 O 11.79 -11.81 C:139 20.26 -16.71 C:27 11.76 -7.60 C:34 19.01 -11.81 C:25 15.40 -13.89 O 17.82 -13.89 O 14.18 -10.40 O 21.51 -13.18 O 12.97 -15.29 C:128 19.01 -16.00 C:148 16.59 -11.81 C:167 19.01 -14.60 C:177 12.97 -9.71 C:42 12.97 -8.30 C:74 17.82 -12.51 C:72 12.97 -12.51 C:40 15.40 -12.51 C:61 20.29 -12.51 C:60 14.18 -14.60 C:70 14.18 -11.81 C:58 21.51 -11.81 C:58 12.97 -13.89 1 21 2 2 12 1 3 13 1 4 20 1 5 24 1 6 31 1 7 31 1 32 8 -2 9 22 2 10 23 2 26 11 -1 12 20 2 13 24 1 14 25 1 14 28 1 15 27 1 15 29 1 16 22 1 16 25 1 17 23 1 30 17 -1 18 28 1 18 31 1 29 19 -1 19 32 1 20 22 1 21 25 1 27 21 -1 23 24 1 26 30 1 26 32 1 27 30 1 28 31 1 29 32 1', 'C25H38O7', 450.263, 'B', 'np08_520_3', 4880, '', '', '1', 47, NULL, NULL),
(19449, '', '2β,8-Bisangeloyloxy-3β,4β,10,11-bisepoxybisabol-7(14)-en-1βol', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH2:14]=[C:7]([CH:8]([CH2:9][CH:10]1O[C:11]1([CH3:12])[CH3:13])O[C:8001](=O)[C:8002]([CH3:8201])=[CH:8003][CH3:8004])[C@H:6]3[CH2:5][C@H:4]2O[C@@:3]2([CH3:15])[C@@H:2](O[C:2001](=O)[C:2002]([CH3:2201])=[CH:2003][CH3:2004])[C@H:1]3O', 'C=C(C(CC1OC1(C)C)OC(=O)C(C)=CC)[C@H]3C[C@H]2O[C@@]2(C)[C@@H](OC(=O)C(C)=CC)[C@H]3O', '[CH2:115]=[C:148]([CH:75]([CH2:34][CH:61]1O[C:58]1([CH3:19])[CH3:25])O[C:167](=O)[C:128]([CH3:21])=[CH:139][CH3:16])[C@H:40]3[CH2:26][C@H:61]2O[C@@:61]2([CH3:19])[C@@H:74](O[C:167](=O)[C:128]([CH3:21])=[CH:139][CH3:16])[C@H:70]3O', '32 34 C:14 17.78 -9.64 C:8004 22.62 -15.25 C:2004 13.02 -6.84 C:8201 19.00 -15.96 C:2201 10.61 -9.65 C:12 22.68 -9.63 C:13 23.88 -11.75 C:15 12.95 -13.85 O 21.43 -13.13 O 14.17 -8.94 O 15.38 -9.63 C:8003 21.43 -15.96 C:2003 11.80 -7.54 C:9 20.19 -11.05 C:5 16.60 -13.13 O 19.00 -13.13 O 12.95 -11.05 O 22.68 -12.42 O 14.17 -14.53 C:8002 20.19 -15.25 C:2002 11.80 -8.94 C:7 17.78 -11.05 C:8001 20.19 -13.85 C:2001 12.95 -9.64 C:1 15.38 -11.05 C:8 19.00 -11.75 C:6 16.60 -11.75 C:10 21.43 -11.75 C:4 15.38 -13.85 C:2 14.17 -11.75 C:11 22.68 -11.05 C:3 14.17 -13.13 1 22 2 2 12 1 3 13 1 4 20 1 5 21 1 6 31 1 7 31 1 32 8 -2 9 23 2 10 24 2 25 11 -1 12 20 2 13 21 2 14 26 1 14 28 1 15 27 1 15 29 1 16 23 1 16 26 1 17 24 1 30 17 -1 18 28 1 18 31 1 29 19 -1 19 32 1 20 23 1 21 24 1 22 26 1 27 22 -1 25 27 1 25 30 1 28 31 1 29 32 1 30 32 1', '32 34 C 17.78 -9.64 C 22.62 -15.25 C 13.02 -6.84 C 19.00 -15.96 C 10.61 -9.65 C 22.68 -9.63 C 23.88 -11.75 C 12.95 -13.85 O 21.43 -13.13 O 14.17 -8.94 O 15.38 -9.63 C 21.43 -15.96 C 11.80 -7.54 C 20.19 -11.05 C 16.60 -13.13 O 19.00 -13.13 O 12.95 -11.05 O 22.68 -12.42 O 14.17 -14.53 C 20.19 -15.25 C 11.80 -8.94 C 17.78 -11.05 C 20.19 -13.85 C 12.95 -9.64 C 15.38 -11.05 C 19.00 -11.75 C 16.60 -11.75 C 21.43 -11.75 C 15.38 -13.85 C 14.17 -11.75 C 22.68 -11.05 C 14.17 -13.13 1 22 2 2 12 1 3 13 1 4 20 1 5 21 1 6 31 1 7 31 1 32 8 -2 9 23 2 10 24 2 25 11 -1 12 20 2 13 21 2 14 26 1 14 28 1 15 27 1 15 29 1 16 23 1 16 26 1 17 24 1 30 17 -1 18 28 1 18 31 1 29 19 -1 19 32 1 20 23 1 21 24 1 22 26 1 27 22 -1 25 27 1 25 30 1 28 31 1 29 32 1 30 32 1', '32 34 C:115 17.78 -9.64 C:16 22.62 -15.25 C:16 13.02 -6.84 C:21 19.00 -15.96 C:21 10.61 -9.65 C:19 22.68 -9.63 C:25 23.88 -11.75 C:19 12.95 -13.85 O 21.43 -13.13 O 14.17 -8.94 O 15.38 -9.63 C:139 21.43 -15.96 C:139 11.80 -7.54 C:34 20.19 -11.05 C:26 16.60 -13.13 O 19.00 -13.13 O 12.95 -11.05 O 22.68 -12.42 O 14.17 -14.53 C:128 20.19 -15.25 C:128 11.80 -8.94 C:148 17.78 -11.05 C:167 20.19 -13.85 C:167 12.95 -9.64 C:70 15.38 -11.05 C:75 19.00 -11.75 C:40 16.60 -11.75 C:61 21.43 -11.75 C:61 15.38 -13.85 C:74 14.17 -11.75 C:58 22.68 -11.05 C:61 14.17 -13.13 1 22 2 2 12 1 3 13 1 4 20 1 5 21 1 6 31 1 7 31 1 32 8 -2 9 23 2 10 24 2 25 11 -1 12 20 2 13 21 2 14 26 1 14 28 1 15 27 1 15 29 1 16 23 1 16 26 1 17 24 1 30 17 -1 18 28 1 18 31 1 29 19 -1 19 32 1 20 23 1 21 24 1 22 26 1 27 22 -1 25 27 1 25 30 1 28 31 1 29 32 1 30 32 1', 'C25H36O7', 448.263, 'B', 'np08_520_4', 4880, '', '', '1', 47, NULL, NULL),
(19450, '', '2β,8-Bisangeloyloxy-4β-chloro-10,11-epoxybisabol-7(14)-ene-1β,3βdiol', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH2:14]=[C:7]([CH:8]([CH2:9][CH:10]1O[C:11]1([CH3:12])[CH3:13])O[C:8001](=O)[C:8002]([CH3:8201])=[CH:8003][CH3:8004])[C@H:6]2[CH2:5][C@H:4](Cl)[C@@:3]([CH3:15])(O)[C@@H:2](O[C:2001](=O)[C:2002]([CH3:2201])=[CH:2003][CH3:2004])[C@H:1]2O', 'C=C(C(CC1OC1(C)C)OC(=O)C(C)=CC)[C@H]2C[C@H](Cl)[C@@](C)(O)[C@@H](OC(=O)C(C)=CC)[C@H]2O', '[CH2:116]=[C:148]([CH:75]([CH2:35][CH:60]1O[C:58]1([CH3:19])[CH3:25])O[C:167](=O)[C:128]([CH3:21])=[CH:139][CH3:16])[C@H:40]2[CH2:28][C@H:66](Cl)[C@@:75]([CH3:24])(O)[C@@H:72](O[C:168](=O)[C:128]([CH3:21])=[CH:140][CH3:16])[C@H:74]2O', '33 34 C:14 17.78 -9.64 C:8004 22.62 -15.25 C:2004 13.02 -6.84 C:8201 19.00 -15.96 C:2201 10.61 -9.65 C:12 22.68 -9.63 C:13 23.88 -11.75 C:15 13.44 -14.32 O 21.43 -13.13 O 14.17 -8.94 O 15.38 -9.63 O 12.77 -13.10 Cl 15.42 -15.25 C:8003 21.43 -15.96 C:2003 11.80 -7.54 C:5 16.60 -13.13 C:9 20.19 -11.05 O 19.00 -13.13 O 12.95 -11.05 O 22.68 -12.42 C:8002 20.19 -15.25 C:2002 11.80 -8.94 C:7 17.78 -11.05 C:8001 20.19 -13.85 C:2001 12.95 -9.64 C:4 15.38 -13.85 C:1 15.38 -11.05 C:8 19.00 -11.75 C:10 21.43 -11.75 C:6 16.60 -11.75 C:2 14.17 -11.75 C:11 22.68 -11.05 C:3 14.17 -13.13 1 23 2 2 14 1 3 15 1 4 21 1 5 22 1 6 32 1 7 32 1 33 8 -2 9 24 2 10 25 2 27 11 -1 33 12 -1 26 13 -2 14 21 2 15 22 2 16 26 1 16 30 1 17 28 1 17 29 1 18 24 1 18 28 1 19 25 1 31 19 -1 20 29 1 20 32 1 21 24 1 22 25 1 23 28 1 30 23 -1 26 33 1 27 30 1 27 31 1 29 32 1 31 33 1', '33 34 C 17.78 -9.64 C 22.62 -15.25 C 13.02 -6.84 C 19.00 -15.96 C 10.61 -9.65 C 22.68 -9.63 C 23.88 -11.75 C 13.44 -14.32 O 21.43 -13.13 O 14.17 -8.94 O 15.38 -9.63 O 12.77 -13.10 Cl 15.42 -15.25 C 21.43 -15.96 C 11.80 -7.54 C 16.60 -13.13 C 20.19 -11.05 O 19.00 -13.13 O 12.95 -11.05 O 22.68 -12.42 C 20.19 -15.25 C 11.80 -8.94 C 17.78 -11.05 C 20.19 -13.85 C 12.95 -9.64 C 15.38 -13.85 C 15.38 -11.05 C 19.00 -11.75 C 21.43 -11.75 C 16.60 -11.75 C 14.17 -11.75 C 22.68 -11.05 C 14.17 -13.13 1 23 2 2 14 1 3 15 1 4 21 1 5 22 1 6 32 1 7 32 1 33 8 -2 9 24 2 10 25 2 27 11 -1 33 12 -1 26 13 -2 14 21 2 15 22 2 16 26 1 16 30 1 17 28 1 17 29 1 18 24 1 18 28 1 19 25 1 31 19 -1 20 29 1 20 32 1 21 24 1 22 25 1 23 28 1 30 23 -1 26 33 1 27 30 1 27 31 1 29 32 1 31 33 1', '33 34 C:116 17.78 -9.64 C:16 22.62 -15.25 C:16 13.02 -6.84 C:21 19.00 -15.96 C:21 10.61 -9.65 C:19 22.68 -9.63 C:25 23.88 -11.75 C:24 13.44 -14.32 O 21.43 -13.13 O 14.17 -8.94 O 15.38 -9.63 O 12.77 -13.10 Cl 15.42 -15.25 C:139 21.43 -15.96 C:140 11.80 -7.54 C:28 16.60 -13.13 C:35 20.19 -11.05 O 19.00 -13.13 O 12.95 -11.05 O 22.68 -12.42 C:128 20.19 -15.25 C:128 11.80 -8.94 C:148 17.78 -11.05 C:167 20.19 -13.85 C:168 12.95 -9.64 C:66 15.38 -13.85 C:74 15.38 -11.05 C:75 19.00 -11.75 C:60 21.43 -11.75 C:40 16.60 -11.75 C:72 14.17 -11.75 C:58 22.68 -11.05 C:75 14.17 -13.13 1 23 2 2 14 1 3 15 1 4 21 1 5 22 1 6 32 1 7 32 1 33 8 -2 9 24 2 10 25 2 27 11 -1 33 12 -1 26 13 -2 14 21 2 15 22 2 16 26 1 16 30 1 17 28 1 17 29 1 18 24 1 18 28 1 19 25 1 31 19 -1 20 29 1 20 32 1 21 24 1 22 25 1 23 28 1 30 23 -1 26 33 1 27 30 1 27 31 1 29 32 1 31 33 1', 'C25H37ClO7', 484.716, 'B', 'np08_520_5', 4880, '', '', '1', 47, NULL, NULL),
(19451, 'Tiomanene', '', 'Terpenoids', 'Sesquiterpenoids', 'Macrocarpanes', '[CH3:15002][C:15001](=O)O[CH2:15][C:4]2=[CH:3][CH:2]=[C:1]([C@H:7]1[CH2:12][CH2:11][C@H:10](Br)[C@@:9]([CH3:14])([CH3:13])[CH2:8]1)[CH2:6][CH2:5]2', 'CC(=O)OCC2=CC=C([C@H]1CC[C@H](Br)[C@@](C)(C)C1)CC2', '[CH3:22][C:172](=O)O[CH2:68][C:128]2=[CH:124][CH:118]=[C:131]([C@H:40]1[CH2:33][CH2:35][C@H:67](Br)[C@@:38]([CH3:21])([CH3:32])[CH2:46]1)[CH2:26][CH2:25]2', '20 21 C:15002 23.31 -9.88 C:14 12.65 -15.09 C:13 14.64 -15.09 O 22.11 -7.80 Br 11.24 -14.08 C:3 17.31 -9.18 C:2 16.08 -9.88 C:5 18.52 -11.28 C:6 17.31 -11.98 C:11 12.43 -11.98 C:12 13.64 -11.28 C:15 19.73 -9.18 C:8 14.87 -13.39 O 20.92 -9.88 C:15001 22.11 -9.18 C:4 18.52 -9.88 C:1 16.08 -11.28 C:10 12.43 -13.39 C:7 14.87 -11.98 C:9 13.64 -14.08 1 15 1 20 2 -1 20 3 -2 4 15 2 18 5 -1 6 7 1 6 16 2 7 17 2 8 9 1 8 16 1 9 17 1 10 11 1 10 18 1 11 19 1 12 14 1 12 16 1 13 19 1 13 20 1 14 15 1 19 17 -2 18 20 1', '20 21 C 23.31 -9.88 C 12.65 -15.09 C 14.64 -15.09 O 22.11 -7.80 Br 11.24 -14.08 C 17.31 -9.18 C 16.08 -9.88 C 18.52 -11.28 C 17.31 -11.98 C 12.43 -11.98 C 13.64 -11.28 C 19.73 -9.18 C 14.87 -13.39 O 20.92 -9.88 C 22.11 -9.18 C 18.52 -9.88 C 16.08 -11.28 C 12.43 -13.39 C 14.87 -11.98 C 13.64 -14.08 1 15 1 20 2 -1 20 3 -2 4 15 2 18 5 -1 6 7 1 6 16 2 7 17 2 8 9 1 8 16 1 9 17 1 10 11 1 10 18 1 11 19 1 12 14 1 12 16 1 13 19 1 13 20 1 14 15 1 19 17 -2 18 20 1', '20 21 C:22 23.31 -9.88 C:21 12.65 -15.09 C:32 14.64 -15.09 O 22.11 -7.80 Br 11.24 -14.08 C:124 17.31 -9.18 C:118 16.08 -9.88 C:25 18.52 -11.28 C:26 17.31 -11.98 C:35 12.43 -11.98 C:33 13.64 -11.28 C:68 19.73 -9.18 C:46 14.87 -13.39 O 20.92 -9.88 C:172 22.11 -9.18 C:128 18.52 -9.88 C:131 16.08 -11.28 C:67 12.43 -13.39 C:40 14.87 -11.98 C:38 13.64 -14.08 1 15 1 20 2 -1 20 3 -2 4 15 2 18 5 -1 6 7 1 6 16 2 7 17 2 8 9 1 8 16 1 9 17 1 10 11 1 10 18 1 11 19 1 12 14 1 12 16 1 13 19 1 13 20 1 14 15 1 19 17 -2 18 20 1', 'C17H25BrO2', 341.085, 'C', 'ph08_2490_1', 4881, '', '', '1', 47, NULL, NULL),
(19452, 'Acetylmajapolene B', '', 'Terpenoids', 'Sesquiterpenoids', 'Macrocarpanes', '[CH3:15002][C:15001](=O)O[CH2:15][c:4]2[cH:5][cH:6][c:1]([C@H:7]1[CH2:12][CH2:11][C@H:10](Br)[C@@:9]([CH3:14])([CH3:13])[CH2:8]1)[cH:2][cH:3]2', 'CC(=O)OCc2ccc([C@H]1CC[C@H](Br)[C@@](C)(C)C1)cc2', '[CH3:22][C:172](=O)O[CH2:67][c:135]2[cH:129][cH:128][c:147]([C@H:40]1[CH2:36][CH2:35][C@H:66](Br)[C@@:38]([CH3:21])([CH3:32])[CH2:49]1)[cH:128][cH:129]2', '20 21 C:15002 23.31 -9.88 C:14 12.65 -15.09 C:13 14.64 -15.09 O 22.11 -7.80 Br 11.24 -14.08 C:5 18.52 -11.28 C:3 17.31 -9.18 C:6 17.31 -11.98 C:2 16.08 -9.88 C:15 19.73 -9.18 C:11 12.43 -11.98 C:12 13.64 -11.28 C:8 14.87 -13.39 O 20.92 -9.88 C:15001 22.11 -9.18 C:4 18.52 -9.88 C:1 16.08 -11.28 C:10 12.43 -13.39 C:7 14.87 -11.98 C:9 13.64 -14.08 1 15 1 20 2 -1 20 3 -2 4 15 2 18 5 -1 6 8 2 6 16 1 7 9 1 7 16 2 8 17 1 9 17 2 10 14 1 10 16 1 11 12 1 11 18 1 12 19 1 13 19 1 13 20 1 14 15 1 19 17 -2 18 20 1', '20 21 C 23.31 -9.88 C 12.65 -15.09 C 14.64 -15.09 O 22.11 -7.80 Br 11.24 -14.08 C 18.52 -11.28 C 17.31 -9.18 C 17.31 -11.98 C 16.08 -9.88 C 19.73 -9.18 C 12.43 -11.98 C 13.64 -11.28 C 14.87 -13.39 O 20.92 -9.88 C 22.11 -9.18 C 18.52 -9.88 C 16.08 -11.28 C 12.43 -13.39 C 14.87 -11.98 C 13.64 -14.08 1 15 1 20 2 -1 20 3 -2 4 15 2 18 5 -1 6 8 2 6 16 1 7 9 1 7 16 2 8 17 1 9 17 2 10 14 1 10 16 1 11 12 1 11 18 1 12 19 1 13 19 1 13 20 1 14 15 1 19 17 -2 18 20 1', '20 21 C:22 23.31 -9.88 C:21 12.65 -15.09 C:32 14.64 -15.09 O 22.11 -7.80 Br 11.24 -14.08 C:129 18.52 -11.28 C:129 17.31 -9.18 C:128 17.31 -11.98 C:128 16.08 -9.88 C:67 19.73 -9.18 C:35 12.43 -11.98 C:36 13.64 -11.28 C:49 14.87 -13.39 O 20.92 -9.88 C:172 22.11 -9.18 C:135 18.52 -9.88 C:147 16.08 -11.28 C:66 12.43 -13.39 C:40 14.87 -11.98 C:38 13.64 -14.08 1 15 1 20 2 -1 20 3 -2 4 15 2 18 5 -1 6 8 2 6 16 1 7 9 1 7 16 2 8 17 1 9 17 2 10 14 1 10 16 1 11 12 1 11 18 1 12 19 1 13 19 1 13 20 1 14 15 1 19 17 -2 18 20 1', 'C17H23BrO2', 339.085, 'C', 'ph08_2490_2', 4881, '', '', '1', 47, NULL, NULL),
(19453, 'Acetylmajapolene A', '', 'Terpenoids', 'Sesquiterpenoids', 'Macrocarpanes', '[CH3:15002][C:15001](=O)O[CH2:15][C@@:4]23[CH:3]=[CH:2][C@:1]([C@H:7]1[CH2:12][CH2:11][C@H:10](Br)[C@:9]([CH3:13])([CH3:14])[CH2:8]1)([CH2:6][CH2:5]2)OO3', 'CC(=O)OC[C@@]23C=C[C@]([C@H]1CC[C@H](Br)[C@](C)(C)C1)(CC2)OO3', '[CH3:21][C:171](=O)O[CH2:65][C@@:77]23[CH:133]=[CH:135][C@:80]([C@H:38]1[CH2:29][CH2:34][C@H:66](Br)[C@:37]([CH3:32])([CH3:21])[CH2:41]1)([CH2:26][CH2:26]2)OO3', '22 24 C:15002 23.28 -9.84 C:13 14.60 -15.05 C:14 12.61 -15.05 O 22.08 -7.75 Br 11.20 -14.04 C:3 17.27 -9.13 C:2 16.04 -9.84 C:11 12.39 -11.94 C:12 13.60 -11.24 C:5 18.49 -11.24 C:6 17.27 -11.94 C:15 19.70 -9.13 C:8 14.83 -13.35 O 20.89 -9.84 O 17.10 -10.08 O 17.43 -11.40 C:15001 22.08 -9.13 C:10 12.39 -13.35 C:7 14.83 -11.94 C:9 13.60 -14.04 C:4 18.49 -9.84 C:1 16.04 -11.24 1 17 1 20 2 -2 20 3 -1 4 17 2 18 5 -1 6 7 2 6 21 1 7 22 1 8 9 1 8 18 1 9 19 1 10 11 1 10 21 1 11 22 1 12 14 1 21 12 -1 13 19 1 13 20 1 14 17 1 15 16 1 15 21 1 22 16 -2 18 20 1 19 22 -2', '22 24 C 23.28 -9.84 C 14.60 -15.05 C 12.61 -15.05 O 22.08 -7.75 Br 11.20 -14.04 C 17.27 -9.13 C 16.04 -9.84 C 12.39 -11.94 C 13.60 -11.24 C 18.49 -11.24 C 17.27 -11.94 C 19.70 -9.13 C 14.83 -13.35 O 20.89 -9.84 O 17.10 -10.08 O 17.43 -11.40 C 22.08 -9.13 C 12.39 -13.35 C 14.83 -11.94 C 13.60 -14.04 C 18.49 -9.84 C 16.04 -11.24 1 17 1 20 2 -2 20 3 -1 4 17 2 18 5 -1 6 7 2 6 21 1 7 22 1 8 9 1 8 18 1 9 19 1 10 11 1 10 21 1 11 22 1 12 14 1 21 12 -1 13 19 1 13 20 1 14 17 1 15 16 1 15 21 1 22 16 -2 18 20 1 19 22 -2', '22 24 C:21 23.28 -9.84 C:32 14.60 -15.05 C:21 12.61 -15.05 O 22.08 -7.75 Br 11.20 -14.04 C:133 17.27 -9.13 C:135 16.04 -9.84 C:34 12.39 -11.94 C:29 13.60 -11.24 C:26 18.49 -11.24 C:26 17.27 -11.94 C:65 19.70 -9.13 C:41 14.83 -13.35 O 20.89 -9.84 O 17.10 -10.08 O 17.43 -11.40 C:171 22.08 -9.13 C:66 12.39 -13.35 C:38 14.83 -11.94 C:37 13.60 -14.04 C:77 18.49 -9.84 C:80 16.04 -11.24 1 17 1 20 2 -2 20 3 -1 4 17 2 18 5 -1 6 7 2 6 21 1 7 22 1 8 9 1 8 18 1 9 19 1 10 11 1 10 21 1 11 22 1 12 14 1 21 12 -1 13 19 1 13 20 1 14 17 1 15 16 1 15 21 1 22 16 -2 18 20 1 19 22 -2', 'C17H25BrO4', 373.083, 'C', 'ph08_2490_3a', 4881, '', '', '1', 47, NULL, NULL),
(19454, 'Acetylmajapolene A', '', 'Terpenoids', 'Sesquiterpenoids', 'Macrocarpanes', '[CH3:15002][C:15001](=O)O[CH2:15][C@:4]23[CH:3]=[CH:2][C@@:1]([C@H:7]1[CH2:12][CH2:11][C@H:10](Br)[C@@:9]([CH3:14])([CH3:13])[CH2:8]1)([CH2:6][CH2:5]2)OO3', 'CC(=O)OC[C@]23C=C[C@@]([C@H]1CC[C@H](Br)[C@@](C)(C)C1)(CC2)OO3', '[CH3:21][C:171](=O)O[CH2:65][C@:77]23[CH:133]=[CH:134][C@@:80]([C@H:38]1[CH2:29][CH2:34][C@H:66](Br)[C@@:37]([CH3:21])([CH3:32])[CH2:41]1)([CH2:26][CH2:26]2)OO3', '22 24 C:15002 23.26 -9.88 C:14 12.59 -15.09 C:13 14.58 -15.09 O 22.06 -7.80 Br 11.18 -14.08 C:3 17.25 -9.18 C:2 16.02 -9.88 C:11 12.37 -11.98 C:12 13.58 -11.28 C:5 18.47 -11.28 C:6 17.25 -11.98 C:15 19.68 -9.18 C:8 14.81 -13.39 O 20.87 -9.88 O 17.08 -10.12 O 17.41 -11.44 C:15001 22.06 -9.18 C:10 12.37 -13.39 C:7 14.81 -11.98 C:9 13.58 -14.08 C:4 18.47 -9.88 C:1 16.02 -11.28 1 17 1 20 2 -1 20 3 -2 4 17 2 18 5 -1 6 7 2 6 21 1 7 22 1 8 9 1 8 18 1 9 19 1 10 11 1 10 21 1 11 22 1 12 14 1 21 12 -2 13 19 1 13 20 1 14 17 1 15 16 1 15 21 1 22 16 -1 18 20 1 19 22 -2', '22 24 C 23.26 -9.88 C 12.59 -15.09 C 14.58 -15.09 O 22.06 -7.80 Br 11.18 -14.08 C 17.25 -9.18 C 16.02 -9.88 C 12.37 -11.98 C 13.58 -11.28 C 18.47 -11.28 C 17.25 -11.98 C 19.68 -9.18 C 14.81 -13.39 O 20.87 -9.88 O 17.08 -10.12 O 17.41 -11.44 C 22.06 -9.18 C 12.37 -13.39 C 14.81 -11.98 C 13.58 -14.08 C 18.47 -9.88 C 16.02 -11.28 1 17 1 20 2 -1 20 3 -2 4 17 2 18 5 -1 6 7 2 6 21 1 7 22 1 8 9 1 8 18 1 9 19 1 10 11 1 10 21 1 11 22 1 12 14 1 21 12 -2 13 19 1 13 20 1 14 17 1 15 16 1 15 21 1 22 16 -1 18 20 1 19 22 -2', '22 24 C:21 23.26 -9.88 C:21 12.59 -15.09 C:32 14.58 -15.09 O 22.06 -7.80 Br 11.18 -14.08 C:133 17.25 -9.18 C:134 16.02 -9.88 C:34 12.37 -11.98 C:29 13.58 -11.28 C:26 18.47 -11.28 C:26 17.25 -11.98 C:65 19.68 -9.18 C:41 14.81 -13.39 O 20.87 -9.88 O 17.08 -10.12 O 17.41 -11.44 C:171 22.06 -9.18 C:66 12.37 -13.39 C:38 14.81 -11.98 C:37 13.58 -14.08 C:77 18.47 -9.88 C:80 16.02 -11.28 1 17 1 20 2 -1 20 3 -2 4 17 2 18 5 -1 6 7 2 6 21 1 7 22 1 8 9 1 8 18 1 9 19 1 10 11 1 10 21 1 11 22 1 12 14 1 21 12 -2 13 19 1 13 20 1 14 17 1 15 16 1 15 21 1 22 16 -1 18 20 1 19 22 -2', 'C17H25BrO4', 373.083, 'C', 'ph08_2490_3b', 4881, '', '', '1', 47, NULL, NULL),
(19455, 'Compound 2', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylethanoids', '[CH3:8][C:7](=O)[c:1]2[cH:6][c:5](O[CH2:101][c:102]1[cH:107][cH:106][cH:105][cH:104][cH:103]1)[c:4]([CH3:4001])[cH:3][c:2]2O', 'CC(=O)c2cc(OCc1ccccc1)c(C)cc2O', '[CH3:27][C:203](=O)[c:120]2[cH:137][c:149](O[CH2:71][c:117]1[cH:129][cH:127][cH:128][cH:127][cH:129]1)[c:139]([CH3:17])[cH:112][c:157]2O', '19 20 C:8 22.06 -12.81 C:4001 16.01 -14.94 O 20.89 -10.69 O 20.83 -14.94 C:105 12.40 -8.55 C:106 12.40 -9.95 C:104 13.63 -7.86 C:107 13.60 -10.66 C:103 14.82 -8.58 C:3 18.43 -14.89 C:6 18.43 -12.10 C:101 16.01 -10.69 O 16.01 -12.10 C:7 20.86 -12.10 C:4 17.22 -14.21 C:102 14.82 -9.98 C:2 19.62 -14.21 C:5 17.22 -12.81 C:1 19.62 -12.81 1 14 1 2 15 1 3 14 2 4 17 1 5 6 1 5 7 2 6 8 2 7 9 1 8 16 1 9 16 2 10 15 1 10 17 2 11 18 1 11 19 2 12 13 1 12 16 1 13 18 1 14 19 1 15 18 2 17 19 1', '19 20 C 22.06 -12.81 C 16.01 -14.94 O 20.89 -10.69 O 20.83 -14.94 C 12.40 -8.55 C 12.40 -9.95 C 13.63 -7.86 C 13.60 -10.66 C 14.82 -8.58 C 18.43 -14.89 C 18.43 -12.10 C 16.01 -10.69 O 16.01 -12.10 C 20.86 -12.10 C 17.22 -14.21 C 14.82 -9.98 C 19.62 -14.21 C 17.22 -12.81 C 19.62 -12.81 1 14 1 2 15 1 3 14 2 4 17 1 5 6 1 5 7 2 6 8 2 7 9 1 8 16 1 9 16 2 10 15 1 10 17 2 11 18 1 11 19 2 12 13 1 12 16 1 13 18 1 14 19 1 15 18 2 17 19 1', '19 20 C:27 22.06 -12.81 C:17 16.01 -14.94 O 20.89 -10.69 O 20.83 -14.94 C:128 12.40 -8.55 C:127 12.40 -9.95 C:127 13.63 -7.86 C:129 13.60 -10.66 C:129 14.82 -8.58 C:112 18.43 -14.89 C:137 18.43 -12.10 C:71 16.01 -10.69 O 16.01 -12.10 C:203 20.86 -12.10 C:139 17.22 -14.21 C:117 14.82 -9.98 C:157 19.62 -14.21 C:149 17.22 -12.81 C:120 19.62 -12.81 1 14 1 2 15 1 3 14 2 4 17 1 5 6 1 5 7 2 6 8 2 7 9 1 8 16 1 9 16 2 10 15 1 10 17 2 11 18 1 11 19 2 12 13 1 12 16 1 13 18 1 14 19 1 15 18 2 17 19 1', 'C16H16O3', 256.169, 'C', 'tt08_5502_2', 4882, '', '', '1', 47, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(19456, 'Compound 3', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylethanoids', '[CH3:8][C:7](=O)[c:1]1[cH:6][c:5](O)[c:4]([CH3:4001])[cH:3][c:2]1O[CH2:101][c:102]2[cH:107][cH:106][cH:105][cH:104][cH:103]2', 'CC(=O)c1cc(O)c(C)cc1OCc2ccccc2', '[CH3:27][C:204](=O)[c:126]1[cH:129][c:150](O)[c:137]([CH3:16])[cH:112][c:156]1O[CH2:71][c:117]2[cH:129][cH:128][cH:128][cH:128][cH:129]2', '19 20 C:8 19.08 -9.32 C:4001 13.02 -11.44 O 17.82 -7.20 O 13.02 -8.60 C:105 21.46 -14.93 C:106 20.25 -15.63 C:104 21.46 -13.53 C:107 19.03 -14.93 C:103 20.25 -12.83 C:3 15.46 -11.39 C:6 15.46 -8.60 C:101 17.82 -12.83 O 17.82 -11.44 C:7 17.82 -8.60 C:4 14.23 -10.71 C:102 19.03 -13.53 C:5 14.23 -9.32 C:2 16.63 -10.71 C:1 16.63 -9.32 1 14 1 2 15 1 3 14 2 4 17 1 5 6 1 5 7 2 6 8 2 7 9 1 8 16 1 9 16 2 10 15 1 10 18 2 11 17 1 11 19 2 12 13 1 12 16 1 13 18 1 14 19 1 15 17 2 18 19 1', '19 20 C 19.08 -9.32 C 13.02 -11.44 O 17.82 -7.20 O 13.02 -8.60 C 21.46 -14.93 C 20.25 -15.63 C 21.46 -13.53 C 19.03 -14.93 C 20.25 -12.83 C 15.46 -11.39 C 15.46 -8.60 C 17.82 -12.83 O 17.82 -11.44 C 17.82 -8.60 C 14.23 -10.71 C 19.03 -13.53 C 14.23 -9.32 C 16.63 -10.71 C 16.63 -9.32 1 14 1 2 15 1 3 14 2 4 17 1 5 6 1 5 7 2 6 8 2 7 9 1 8 16 1 9 16 2 10 15 1 10 18 2 11 17 1 11 19 2 12 13 1 12 16 1 13 18 1 14 19 1 15 17 2 18 19 1', '19 20 C:27 19.08 -9.32 C:16 13.02 -11.44 O 17.82 -7.20 O 13.02 -8.60 C:128 21.46 -14.93 C:128 20.25 -15.63 C:128 21.46 -13.53 C:129 19.03 -14.93 C:129 20.25 -12.83 C:112 15.46 -11.39 C:129 15.46 -8.60 C:71 17.82 -12.83 O 17.82 -11.44 C:204 17.82 -8.60 C:137 14.23 -10.71 C:117 19.03 -13.53 C:150 14.23 -9.32 C:156 16.63 -10.71 C:126 16.63 -9.32 1 14 1 2 15 1 3 14 2 4 17 1 5 6 1 5 7 2 6 8 2 7 9 1 8 16 1 9 16 2 10 15 1 10 18 2 11 17 1 11 19 2 12 13 1 12 16 1 13 18 1 14 19 1 15 17 2 18 19 1', 'C16H16O3', 256.169, 'C', 'tt08_5502_3', 4882, '', '', '1', 47, NULL, NULL),
(19457, 'Compound 4', '5-Benzyloxy-2-(1,1-dimethylprop-1-yn-1-yl)oxy-4-methylacetophenone', 'Aromatics', 'Phenyl-alkanoids', 'Phenylethanoids', '[CH:2003]#[C:2002][C:2001]([CH3:2004])([CH3:2005])O[c:2]2[cH:3][c:4]([CH3:4001])[c:5](O[CH2:101][c:102]1[cH:107][cH:106][cH:105][cH:104][cH:103]1)[cH:6][c:1]2[C:7]([CH3:8])=O', 'C#CC(C)(C)Oc2cc(C)c(OCc1ccccc1)cc2C(C)=O', '[CH:75]#[C:86][C:70]([CH3:30])([CH3:30])O[c:152]2[cH:124][c:133]([CH3:17])[c:149](O[CH2:74][c:137]1[cH:127][cH:128][cH:128][cH:128][cH:127]1)[cH:112][c:131]2[C:200]([CH3:32])=O', '24 25 C:2003 20.85 -17.04 C:8 22.06 -10.72 C:4001 16.05 -12.85 C:2004 22.06 -14.94 C:2005 19.64 -14.94 O 20.85 -8.58 C:2002 20.85 -15.65 C:105 12.41 -6.48 C:106 13.62 -5.78 C:104 12.41 -7.88 C:107 14.84 -6.48 C:103 13.62 -8.58 C:3 18.45 -12.80 C:6 18.45 -10.01 C:101 16.05 -8.58 O 16.05 -10.01 O 20.85 -12.85 C:7 20.85 -10.01 C:4 17.25 -12.12 C:102 14.84 -7.88 C:5 17.25 -10.72 C:2 19.64 -12.12 C:1 19.64 -10.72 C:2001 20.85 -14.24 1 7 3 2 18 1 3 19 1 4 24 1 5 24 1 6 18 2 7 24 1 8 9 2 8 10 1 9 11 1 10 12 2 11 20 2 12 20 1 13 19 1 13 22 2 14 21 1 14 23 2 15 16 1 15 20 1 16 21 1 17 22 1 17 24 1 18 23 1 19 21 2 22 23 1', '24 25 C 20.85 -17.04 C 22.06 -10.72 C 16.05 -12.85 C 22.06 -14.94 C 19.64 -14.94 O 20.85 -8.58 C 20.85 -15.65 C 12.41 -6.48 C 13.62 -5.78 C 12.41 -7.88 C 14.84 -6.48 C 13.62 -8.58 C 18.45 -12.80 C 18.45 -10.01 C 16.05 -8.58 O 16.05 -10.01 O 20.85 -12.85 C 20.85 -10.01 C 17.25 -12.12 C 14.84 -7.88 C 17.25 -10.72 C 19.64 -12.12 C 19.64 -10.72 C 20.85 -14.24 1 7 3 2 18 1 3 19 1 4 24 1 5 24 1 6 18 2 7 24 1 8 9 2 8 10 1 9 11 1 10 12 2 11 20 2 12 20 1 13 19 1 13 22 2 14 21 1 14 23 2 15 16 1 15 20 1 16 21 1 17 22 1 17 24 1 18 23 1 19 21 2 22 23 1', '24 25 C:75 20.85 -17.04 C:32 22.06 -10.72 C:17 16.05 -12.85 C:30 22.06 -14.94 C:30 19.64 -14.94 O 20.85 -8.58 C:86 20.85 -15.65 C:128 12.41 -6.48 C:128 13.62 -5.78 C:128 12.41 -7.88 C:127 14.84 -6.48 C:127 13.62 -8.58 C:124 18.45 -12.80 C:112 18.45 -10.01 C:74 16.05 -8.58 O 16.05 -10.01 O 20.85 -12.85 C:200 20.85 -10.01 C:133 17.25 -12.12 C:137 14.84 -7.88 C:149 17.25 -10.72 C:152 19.64 -12.12 C:131 19.64 -10.72 C:70 20.85 -14.24 1 7 3 2 18 1 3 19 1 4 24 1 5 24 1 6 18 2 7 24 1 8 9 2 8 10 1 9 11 1 10 12 2 11 20 2 12 20 1 13 19 1 13 22 2 14 21 1 14 23 2 15 16 1 15 20 1 16 21 1 17 22 1 17 24 1 18 23 1 19 21 2 22 23 1', 'C21H22O3', 322.223, 'C', 'tt08_5502_4', 4882, '', '', '1', 47, NULL, NULL),
(19458, 'Compound 5', '5-benzyloxy-2-(1,1-dimethylprop-2-en-1-yl)oxy-4-methylacetophenone', 'Aromatics', 'Phenyl-alkanoids', 'Phenylethanoids', '[CH2:2003]=[CH:2002][C:2001]([CH3:2005])([CH3:2004])O[c:2]2[cH:3][c:4]([CH3:4001])[c:5](O[CH2:101][c:102]1[cH:107][cH:106][cH:105][cH:104][cH:103]1)[cH:6][c:1]2[C:7]([CH3:8])=O', 'C=CC(C)(C)Oc2cc(C)c(OCc1ccccc1)cc2C(C)=O', '[CH2:114]=[CH:144][C:81]([CH3:27])([CH3:27])O[c:152]2[cH:123][c:132]([CH3:17])[c:150](O[CH2:74][c:137]1[cH:128][cH:128][cH:127][cH:128][cH:128]1)[cH:112][c:130]2[C:200]([CH3:32])=O', '24 25 C:2003 19.63 -16.71 C:8 22.05 -11.08 C:4001 16.03 -13.20 C:2005 19.63 -15.30 C:2004 22.05 -15.30 O 20.84 -8.94 C:2002 20.84 -16.01 C:105 12.40 -6.83 C:106 13.64 -6.13 C:104 12.40 -8.23 C:107 14.83 -6.86 C:103 13.61 -8.94 C:3 18.43 -13.15 C:6 18.43 -10.37 C:101 16.03 -8.97 O 16.03 -10.37 O 20.84 -13.20 C:7 20.84 -10.37 C:4 17.23 -12.46 C:102 14.83 -8.26 C:5 17.23 -11.08 C:2 19.63 -12.46 C:1 19.63 -11.08 C:2001 20.84 -14.60 1 7 2 2 18 1 3 19 1 4 24 1 5 24 1 6 18 2 7 24 1 8 9 1 8 10 2 9 11 2 10 12 1 11 20 1 12 20 2 13 19 1 13 22 2 14 21 1 14 23 2 15 16 1 15 20 1 16 21 1 17 22 1 17 24 1 18 23 1 19 21 2 22 23 1', '24 25 C 19.63 -16.71 C 22.05 -11.08 C 16.03 -13.20 C 19.63 -15.30 C 22.05 -15.30 O 20.84 -8.94 C 20.84 -16.01 C 12.40 -6.83 C 13.64 -6.13 C 12.40 -8.23 C 14.83 -6.86 C 13.61 -8.94 C 18.43 -13.15 C 18.43 -10.37 C 16.03 -8.97 O 16.03 -10.37 O 20.84 -13.20 C 20.84 -10.37 C 17.23 -12.46 C 14.83 -8.26 C 17.23 -11.08 C 19.63 -12.46 C 19.63 -11.08 C 20.84 -14.60 1 7 2 2 18 1 3 19 1 4 24 1 5 24 1 6 18 2 7 24 1 8 9 1 8 10 2 9 11 2 10 12 1 11 20 1 12 20 2 13 19 1 13 22 2 14 21 1 14 23 2 15 16 1 15 20 1 16 21 1 17 22 1 17 24 1 18 23 1 19 21 2 22 23 1', '24 25 C:114 19.63 -16.71 C:32 22.05 -11.08 C:17 16.03 -13.20 C:27 19.63 -15.30 C:27 22.05 -15.30 O 20.84 -8.94 C:144 20.84 -16.01 C:127 12.40 -6.83 C:128 13.64 -6.13 C:128 12.40 -8.23 C:128 14.83 -6.86 C:128 13.61 -8.94 C:123 18.43 -13.15 C:112 18.43 -10.37 C:74 16.03 -8.97 O 16.03 -10.37 O 20.84 -13.20 C:200 20.84 -10.37 C:132 17.23 -12.46 C:137 14.83 -8.26 C:150 17.23 -11.08 C:152 19.63 -12.46 C:130 19.63 -11.08 C:81 20.84 -14.60 1 7 2 2 18 1 3 19 1 4 24 1 5 24 1 6 18 2 7 24 1 8 9 1 8 10 2 9 11 2 10 12 1 11 20 1 12 20 2 13 19 1 13 22 2 14 21 1 14 23 2 15 16 1 15 20 1 16 21 1 17 22 1 17 24 1 18 23 1 19 21 2 22 23 1', 'C21H24O3', 324.223, 'C', 'tt08_5502_5', 4882, '', '', '1', 47, NULL, NULL),
(19459, '', '5-benzyloxy-4-methyl-2-(3-methylbut-2-en-1-yl)oxy-1-(1-methyl-1-hydroxybut-3-en-1-yl)benzene', 'Aromatics', 'Phenyl-alkanoids', 'Others', '[CH2:8002]=[CH:8001][CH2:8][C:7]([CH3:7001])(O)[c:1]2[cH:6][c:5](O[CH2:101][c:102]1[cH:107][cH:106][cH:105][cH:104][cH:103]1)[c:4]([CH3:4001])[cH:3][c:2]2O[CH2:2001][CH:2002]=[C:2003]([CH3:2004])[CH3:2301]', 'C=CCC(C)(O)c2cc(OCc1ccccc1)c(C)cc2OCC=C(C)C', '[CH2:119]=[CH:135][CH2:48][C:64]([CH3:32])(O)[c:125]2[cH:115][c:149](O[CH2:73][c:135]1[cH:128][cH:128][cH:128][cH:128][cH:128]1)[c:125]([CH3:17])[cH:118][c:150]2O[CH2:65][CH:120]=[C:138]([CH3:23])[CH3:21]', '27 28 C:8002 23.26 -10.70 C:2004 22.09 -17.02 C:2301 19.66 -17.02 C:4001 14.80 -12.83 C:7001 20.35 -8.79 O 18.95 -8.79 C:8001 22.09 -10.00 C:2002 20.87 -14.92 C:105 11.19 -6.45 C:106 12.42 -5.77 C:104 11.19 -7.85 C:107 13.61 -6.48 C:103 12.39 -8.58 C:3 17.21 -12.78 C:6 17.21 -10.00 C:2001 19.66 -14.23 C:8 20.83 -10.70 C:101 14.80 -8.58 O 19.66 -12.83 O 14.80 -10.00 C:2003 20.87 -16.32 C:4 16.00 -12.10 C:102 13.61 -7.88 C:5 16.00 -10.70 C:2 18.41 -12.10 C:1 18.41 -10.70 C:7 19.66 -10.00 1 7 2 2 21 1 3 21 1 4 22 1 5 27 1 6 27 1 7 17 1 8 16 1 8 21 2 9 10 1 9 11 2 10 12 2 11 13 1 12 23 1 13 23 2 14 22 1 14 25 2 15 24 1 15 26 2 16 19 1 17 27 1 18 20 1 18 23 1 19 25 1 20 24 1 22 24 2 25 26 1 26 27 1', '27 28 C 23.26 -10.70 C 22.09 -17.02 C 19.66 -17.02 C 14.80 -12.83 C 20.35 -8.79 O 18.95 -8.79 C 22.09 -10.00 C 20.87 -14.92 C 11.19 -6.45 C 12.42 -5.77 C 11.19 -7.85 C 13.61 -6.48 C 12.39 -8.58 C 17.21 -12.78 C 17.21 -10.00 C 19.66 -14.23 C 20.83 -10.70 C 14.80 -8.58 O 19.66 -12.83 O 14.80 -10.00 C 20.87 -16.32 C 16.00 -12.10 C 13.61 -7.88 C 16.00 -10.70 C 18.41 -12.10 C 18.41 -10.70 C 19.66 -10.00 1 7 2 2 21 1 3 21 1 4 22 1 5 27 1 6 27 1 7 17 1 8 16 1 8 21 2 9 10 1 9 11 2 10 12 2 11 13 1 12 23 1 13 23 2 14 22 1 14 25 2 15 24 1 15 26 2 16 19 1 17 27 1 18 20 1 18 23 1 19 25 1 20 24 1 22 24 2 25 26 1 26 27 1', '27 28 C:119 23.26 -10.70 C:23 22.09 -17.02 C:21 19.66 -17.02 C:17 14.80 -12.83 C:32 20.35 -8.79 O 18.95 -8.79 C:135 22.09 -10.00 C:120 20.87 -14.92 C:128 11.19 -6.45 C:128 12.42 -5.77 C:128 11.19 -7.85 C:128 13.61 -6.48 C:128 12.39 -8.58 C:118 17.21 -12.78 C:115 17.21 -10.00 C:65 19.66 -14.23 C:48 20.83 -10.70 C:73 14.80 -8.58 O 19.66 -12.83 O 14.80 -10.00 C:138 20.87 -16.32 C:125 16.00 -12.10 C:135 13.61 -7.88 C:149 16.00 -10.70 C:150 18.41 -12.10 C:125 18.41 -10.70 C:64 19.66 -10.00 1 7 2 2 21 1 3 21 1 4 22 1 5 27 1 6 27 1 7 17 1 8 16 1 8 21 2 9 10 1 9 11 2 10 12 2 11 13 1 12 23 1 13 23 2 14 22 1 14 25 2 15 24 1 15 26 2 16 19 1 17 27 1 18 20 1 18 23 1 19 25 1 20 24 1 22 24 2 25 26 1 26 27 1', 'C24H30O3', 366.255, 'M', 'tt08_5502_6', 4882, '', '', '1', 47, NULL, NULL),
(19460, '', '4-methyl-2-(1,1-dimethylprop-2-yn-1-yl)oxy-1-(1-methyl-1-hydroxybut-3-en-1-yl)benzene', 'Aromatics', 'Phenyl-alkanoids', 'Others', '[CH:2003]#[C:2002][C:2001]([CH3:2004])([CH3:2005])O[c:2]2[cH:3][c:4]([CH3:4001])[c:5](O[CH2:101][c:102]1[cH:107][cH:106][cH:105][cH:104][cH:103]1)[cH:6][c:1]2[C:7]([CH3:7001])(O)[CH2:8][CH:8001]=[CH2:8002]', 'C#CC(C)(C)Oc2cc(C)c(OCc1ccccc1)cc2C(C)(O)CC=C', '[CH:74]#[C:86][C:72]([CH3:30])([CH3:30])O[c:151]2[cH:118][c:126]([CH3:16])[c:147](O[CH2:74][c:138]1[cH:128][cH:127][cH:128][cH:127][cH:128]1)[cH:112][c:126]2[C:61]([CH3:28])(O)[CH2:47][CH:134]=[CH2:118]', '27 28 C:2003 19.63 -17.08 C:8002 23.26 -10.75 C:4001 14.80 -12.88 C:2004 20.86 -14.98 C:2005 18.43 -14.98 C:7001 20.34 -8.84 O 18.94 -8.84 C:2002 19.63 -15.68 C:8001 22.08 -10.04 C:105 11.19 -6.49 C:106 12.42 -5.81 C:104 11.19 -7.90 C:107 13.63 -6.52 C:103 12.39 -8.62 C:3 17.22 -12.83 C:6 17.22 -10.04 C:8 20.82 -10.75 C:101 14.80 -8.64 O 14.80 -10.04 O 19.63 -12.88 C:4 16.00 -12.15 C:102 13.61 -7.93 C:5 16.00 -10.75 C:2 18.40 -12.15 C:1 18.40 -10.75 C:2001 19.63 -14.28 C:7 19.63 -10.04 1 8 3 2 9 2 3 21 1 4 26 1 5 26 1 6 27 1 7 27 1 8 26 1 9 17 1 10 11 2 10 12 1 11 13 1 12 14 2 13 22 2 14 22 1 15 21 1 15 24 2 16 23 1 16 25 2 17 27 1 18 19 1 18 22 1 19 23 1 20 24 1 20 26 1 21 23 2 24 25 1 25 27 1', '27 28 C 19.63 -17.08 C 23.26 -10.75 C 14.80 -12.88 C 20.86 -14.98 C 18.43 -14.98 C 20.34 -8.84 O 18.94 -8.84 C 19.63 -15.68 C 22.08 -10.04 C 11.19 -6.49 C 12.42 -5.81 C 11.19 -7.90 C 13.63 -6.52 C 12.39 -8.62 C 17.22 -12.83 C 17.22 -10.04 C 20.82 -10.75 C 14.80 -8.64 O 14.80 -10.04 O 19.63 -12.88 C 16.00 -12.15 C 13.61 -7.93 C 16.00 -10.75 C 18.40 -12.15 C 18.40 -10.75 C 19.63 -14.28 C 19.63 -10.04 1 8 3 2 9 2 3 21 1 4 26 1 5 26 1 6 27 1 7 27 1 8 26 1 9 17 1 10 11 2 10 12 1 11 13 1 12 14 2 13 22 2 14 22 1 15 21 1 15 24 2 16 23 1 16 25 2 17 27 1 18 19 1 18 22 1 19 23 1 20 24 1 20 26 1 21 23 2 24 25 1 25 27 1', '27 28 C:74 19.63 -17.08 C:118 23.26 -10.75 C:16 14.80 -12.88 C:30 20.86 -14.98 C:30 18.43 -14.98 C:28 20.34 -8.84 O 18.94 -8.84 C:86 19.63 -15.68 C:134 22.08 -10.04 C:128 11.19 -6.49 C:127 12.42 -5.81 C:127 11.19 -7.90 C:128 13.63 -6.52 C:128 12.39 -8.62 C:118 17.22 -12.83 C:112 17.22 -10.04 C:47 20.82 -10.75 C:74 14.80 -8.64 O 14.80 -10.04 O 19.63 -12.88 C:126 16.00 -12.15 C:138 13.61 -7.93 C:147 16.00 -10.75 C:151 18.40 -12.15 C:126 18.40 -10.75 C:72 19.63 -14.28 C:61 19.63 -10.04 1 8 3 2 9 2 3 21 1 4 26 1 5 26 1 6 27 1 7 27 1 8 26 1 9 17 1 10 11 2 10 12 1 11 13 1 12 14 2 13 22 2 14 22 1 15 21 1 15 24 2 16 23 1 16 25 2 17 27 1 18 19 1 18 22 1 19 23 1 20 24 1 20 26 1 21 23 2 24 25 1 25 27 1', 'C24H28O3', 364.255, 'M', 'tt08_5502_8', 4882, '', '', '1', 47, NULL, NULL),
(19461, '', '5-benzyloxy-2-(1,1-dimethylprop-2-en-1-yl)oxy-4-methyl-1-(1-methyl-1-hydroxybut-3-en-1-yl)benzene', 'Aromatics', 'Phenyl-alkanoids', 'Others', '[CH2:8002]=[CH:8001][CH2:8][C:7]([CH3:7001])(O)[c:1]2[cH:6][c:5](O[CH2:101][c:102]1[cH:107][cH:106][cH:105][cH:104][cH:103]1)[c:4]([CH3:4001])[cH:3][c:2]2O[C:2001]([CH3:2004])([CH3:2005])[CH:2002]=[CH2:2003]', 'C=CCC(C)(O)c2cc(OCc1ccccc1)c(C)cc2OC(C)(C)C=C', '[CH2:120]=[CH:135][CH2:47][C:71]([CH3:27])(O)[c:126]2[cH:112][c:147](O[CH2:74][c:137]1[cH:128][cH:128][cH:127][cH:128][cH:128]1)[c:126]([CH3:16])[cH:118][c:151]2O[C:80]([CH3:28])([CH3:28])[CH:145]=[CH2:113]', '27 28 C:8002 23.27 -11.09 C:2003 18.42 -16.73 C:4001 14.81 -13.22 C:2004 20.86 -15.32 C:2005 18.42 -15.32 C:7001 20.34 -9.18 O 18.94 -9.18 C:8001 22.08 -10.38 C:2002 19.63 -16.03 C:105 11.19 -6.84 C:106 12.43 -6.15 C:104 11.19 -8.24 C:107 13.62 -6.87 C:103 12.40 -8.95 C:3 17.22 -13.17 C:6 17.22 -10.38 C:8 20.82 -11.09 C:101 14.81 -8.98 O 14.81 -10.38 O 19.63 -13.22 C:4 16.01 -12.49 C:102 13.62 -8.27 C:5 16.01 -11.09 C:2 18.42 -12.49 C:1 18.42 -11.09 C:2001 19.63 -14.62 C:7 19.63 -10.38 1 8 2 2 9 2 3 21 1 4 26 1 5 26 1 6 27 1 7 27 1 8 17 1 9 26 1 10 11 2 10 12 1 11 13 1 12 14 2 13 22 2 14 22 1 15 21 1 15 24 2 16 23 1 16 25 2 17 27 1 18 19 1 18 22 1 19 23 1 20 24 1 20 26 1 21 23 2 24 25 1 25 27 1', '27 28 C 23.27 -11.09 C 18.42 -16.73 C 14.81 -13.22 C 20.86 -15.32 C 18.42 -15.32 C 20.34 -9.18 O 18.94 -9.18 C 22.08 -10.38 C 19.63 -16.03 C 11.19 -6.84 C 12.43 -6.15 C 11.19 -8.24 C 13.62 -6.87 C 12.40 -8.95 C 17.22 -13.17 C 17.22 -10.38 C 20.82 -11.09 C 14.81 -8.98 O 14.81 -10.38 O 19.63 -13.22 C 16.01 -12.49 C 13.62 -8.27 C 16.01 -11.09 C 18.42 -12.49 C 18.42 -11.09 C 19.63 -14.62 C 19.63 -10.38 1 8 2 2 9 2 3 21 1 4 26 1 5 26 1 6 27 1 7 27 1 8 17 1 9 26 1 10 11 2 10 12 1 11 13 1 12 14 2 13 22 2 14 22 1 15 21 1 15 24 2 16 23 1 16 25 2 17 27 1 18 19 1 18 22 1 19 23 1 20 24 1 20 26 1 21 23 2 24 25 1 25 27 1', '27 28 C:120 23.27 -11.09 C:113 18.42 -16.73 C:16 14.81 -13.22 C:28 20.86 -15.32 C:28 18.42 -15.32 C:27 20.34 -9.18 O 18.94 -9.18 C:135 22.08 -10.38 C:145 19.63 -16.03 C:127 11.19 -6.84 C:128 12.43 -6.15 C:128 11.19 -8.24 C:128 13.62 -6.87 C:128 12.40 -8.95 C:118 17.22 -13.17 C:112 17.22 -10.38 C:47 20.82 -11.09 C:74 14.81 -8.98 O 14.81 -10.38 O 19.63 -13.22 C:126 16.01 -12.49 C:137 13.62 -8.27 C:147 16.01 -11.09 C:151 18.42 -12.49 C:126 18.42 -11.09 C:80 19.63 -14.62 C:71 19.63 -10.38 1 8 2 2 9 2 3 21 1 4 26 1 5 26 1 6 27 1 7 27 1 8 17 1 9 26 1 10 11 2 10 12 1 11 13 1 12 14 2 13 22 2 14 22 1 15 21 1 15 24 2 16 23 1 16 25 2 17 27 1 18 19 1 18 22 1 19 23 1 20 24 1 20 26 1 21 23 2 24 25 1 25 27 1', 'C24H30O3', 366.255, 'M', 'tt08_5502_9', 4882, '', '', '1', 47, NULL, NULL),
(19462, '', '5-benzyloxy-4-methyl-2-(1,1-dimethylprop-2-yn-1-yl)oxy-1-(1-methylbut-3-en-1-yl)benzene', 'Aromatics', 'Phenyl-alkanoids', 'Others', '[CH:2003]#[C:2002][C:2001]([CH3:2005])([CH3:2004])O[c:2]2[cH:3][c:4]([CH3:4001])[c:5](O[CH2:101][c:102]1[cH:107][cH:106][cH:105][cH:104][cH:103]1)[cH:6][c:1]2[CH:7]([CH3:7001])[CH2:8][CH:8001]=[CH2:8002]', 'C#CC(C)(C)Oc2cc(C)c(OCc1ccccc1)cc2C(C)CC=C', '[CH:73]#[C:87][C:71]([CH3:30])([CH3:30])O[c:152]2[cH:116][c:124]([CH3:16])[c:146](O[CH2:72][c:138]1[cH:127][cH:128][cH:127][cH:128][cH:127]1)[cH:110][c:137]2[CH:32]([CH3:21])[CH2:42][CH:137]=[CH2:123]', '26 27 C:2003 19.63 -17.09 C:8002 23.26 -10.75 C:4001 14.80 -12.87 C:7001 19.59 -8.64 C:2005 18.43 -14.98 C:2004 20.86 -14.98 C:2002 19.63 -15.68 C:8001 22.08 -10.04 C:105 11.19 -6.50 C:106 12.42 -5.81 C:104 11.19 -7.90 C:107 13.63 -6.53 C:103 12.39 -8.61 C:3 17.22 -12.82 C:6 17.22 -10.04 C:8 20.82 -10.75 C:101 14.80 -8.64 O 14.80 -10.04 O 19.63 -12.87 C:4 16.01 -12.15 C:102 13.61 -7.93 C:5 16.01 -10.75 C:2 18.40 -12.15 C:1 18.40 -10.75 C:7 19.63 -10.04 C:2001 19.63 -14.28 1 7 3 2 8 2 3 20 1 4 25 1 5 26 1 6 26 1 7 26 1 8 16 1 9 10 2 9 11 1 10 12 1 11 13 2 12 21 2 13 21 1 14 20 1 14 23 2 15 22 1 15 24 2 16 25 1 17 18 1 17 21 1 18 22 1 19 23 1 19 26 1 20 22 2 23 24 1 24 25 1', '26 27 C 19.63 -17.09 C 23.26 -10.75 C 14.80 -12.87 C 19.59 -8.64 C 18.43 -14.98 C 20.86 -14.98 C 19.63 -15.68 C 22.08 -10.04 C 11.19 -6.50 C 12.42 -5.81 C 11.19 -7.90 C 13.63 -6.53 C 12.39 -8.61 C 17.22 -12.82 C 17.22 -10.04 C 20.82 -10.75 C 14.80 -8.64 O 14.80 -10.04 O 19.63 -12.87 C 16.01 -12.15 C 13.61 -7.93 C 16.01 -10.75 C 18.40 -12.15 C 18.40 -10.75 C 19.63 -10.04 C 19.63 -14.28 1 7 3 2 8 2 3 20 1 4 25 1 5 26 1 6 26 1 7 26 1 8 16 1 9 10 2 9 11 1 10 12 1 11 13 2 12 21 2 13 21 1 14 20 1 14 23 2 15 22 1 15 24 2 16 25 1 17 18 1 17 21 1 18 22 1 19 23 1 19 26 1 20 22 2 23 24 1 24 25 1', '26 27 C:73 19.63 -17.09 C:123 23.26 -10.75 C:16 14.80 -12.87 C:21 19.59 -8.64 C:30 18.43 -14.98 C:30 20.86 -14.98 C:87 19.63 -15.68 C:137 22.08 -10.04 C:127 11.19 -6.50 C:128 12.42 -5.81 C:128 11.19 -7.90 C:127 13.63 -6.53 C:127 12.39 -8.61 C:116 17.22 -12.82 C:110 17.22 -10.04 C:42 20.82 -10.75 C:72 14.80 -8.64 O 14.80 -10.04 O 19.63 -12.87 C:124 16.01 -12.15 C:138 13.61 -7.93 C:146 16.01 -10.75 C:152 18.40 -12.15 C:137 18.40 -10.75 C:32 19.63 -10.04 C:71 19.63 -14.28 1 7 3 2 8 2 3 20 1 4 25 1 5 26 1 6 26 1 7 26 1 8 16 1 9 10 2 9 11 1 10 12 1 11 13 2 12 21 2 13 21 1 14 20 1 14 23 2 15 22 1 15 24 2 16 25 1 17 18 1 17 21 1 18 22 1 19 23 1 19 26 1 20 22 2 23 24 1 24 25 1', 'C24H28O2', 348.256, 'M', 'tt08_5502_10', 4882, '', '', '1', 47, NULL, NULL),
(19463, '', '5-benzyloxy-2-(1,1-dimethylprop-2-en-1-yl)oxy-4-methyl-1-(1-methylbut-3-en-1-yl)benzene', 'Aromatics', 'Phenyl-alkanoids', 'Others', '[CH2:8002]=[CH:8001][CH2:8][CH:7]([CH3:7001])[c:1]2[cH:6][c:5](O[CH2:101][c:102]1[cH:107][cH:106][cH:105][cH:104][cH:103]1)[c:4]([CH3:4001])[cH:3][c:2]2O[C:2001]([CH3:2004])([CH3:2005])[CH:2002]=[CH2:2003]', 'C=CCC(C)c2cc(OCc1ccccc1)c(C)cc2OC(C)(C)C=C', '[CH2:123]=[CH:138][CH2:42][CH:32]([CH3:21])[c:127]2[cH:111][c:147](O[CH2:71][c:138]1[cH:127][cH:128][cH:127][cH:128][cH:127]1)[c:124]([CH3:16])[cH:115][c:152]2O[C:79]([CH3:28])([CH3:28])[CH:145]=[CH2:123]', '26 27 C:8002 23.32 -11.08 C:2003 18.46 -16.71 C:4001 14.85 -13.21 C:7001 19.68 -8.98 C:2004 20.91 -15.31 C:2005 18.46 -15.31 C:8001 22.13 -10.38 C:2002 19.68 -16.01 C:105 11.22 -6.85 C:106 12.47 -6.15 C:104 11.22 -8.25 C:107 13.66 -6.88 C:103 12.44 -8.95 C:3 17.26 -13.16 C:6 17.26 -10.38 C:8 20.87 -11.08 C:101 14.85 -8.98 O 14.85 -10.38 O 19.68 -13.21 C:4 16.05 -12.49 C:102 13.66 -8.25 C:5 16.05 -11.08 C:2 18.46 -12.49 C:1 18.46 -11.08 C:7 19.68 -10.38 C:2001 19.68 -14.61 1 7 2 2 8 2 3 20 1 4 25 1 5 26 1 6 26 1 7 16 1 8 26 1 9 10 2 9 11 1 10 12 1 11 13 2 12 21 2 13 21 1 14 20 1 14 23 2 15 22 1 15 24 2 16 25 1 17 18 1 17 21 1 18 22 1 19 23 1 19 26 1 20 22 2 23 24 1 24 25 1', '26 27 C 23.32 -11.08 C 18.46 -16.71 C 14.85 -13.21 C 19.68 -8.98 C 20.91 -15.31 C 18.46 -15.31 C 22.13 -10.38 C 19.68 -16.01 C 11.22 -6.85 C 12.47 -6.15 C 11.22 -8.25 C 13.66 -6.88 C 12.44 -8.95 C 17.26 -13.16 C 17.26 -10.38 C 20.87 -11.08 C 14.85 -8.98 O 14.85 -10.38 O 19.68 -13.21 C 16.05 -12.49 C 13.66 -8.25 C 16.05 -11.08 C 18.46 -12.49 C 18.46 -11.08 C 19.68 -10.38 C 19.68 -14.61 1 7 2 2 8 2 3 20 1 4 25 1 5 26 1 6 26 1 7 16 1 8 26 1 9 10 2 9 11 1 10 12 1 11 13 2 12 21 2 13 21 1 14 20 1 14 23 2 15 22 1 15 24 2 16 25 1 17 18 1 17 21 1 18 22 1 19 23 1 19 26 1 20 22 2 23 24 1 24 25 1', '26 27 C:123 23.32 -11.08 C:123 18.46 -16.71 C:16 14.85 -13.21 C:21 19.68 -8.98 C:28 20.91 -15.31 C:28 18.46 -15.31 C:138 22.13 -10.38 C:145 19.68 -16.01 C:127 11.22 -6.85 C:128 12.47 -6.15 C:128 11.22 -8.25 C:127 13.66 -6.88 C:127 12.44 -8.95 C:115 17.26 -13.16 C:111 17.26 -10.38 C:42 20.87 -11.08 C:71 14.85 -8.98 O 14.85 -10.38 O 19.68 -13.21 C:124 16.05 -12.49 C:138 13.66 -8.25 C:147 16.05 -11.08 C:152 18.46 -12.49 C:127 18.46 -11.08 C:32 19.68 -10.38 C:79 19.68 -14.61 1 7 2 2 8 2 3 20 1 4 25 1 5 26 1 6 26 1 7 16 1 8 26 1 9 10 2 9 11 1 10 12 1 11 13 2 12 21 2 13 21 1 14 20 1 14 23 2 15 22 1 15 24 2 16 25 1 17 18 1 17 21 1 18 22 1 19 23 1 19 26 1 20 22 2 23 24 1 24 25 1', 'C24H30O2', 350.256, 'M', 'tt08_5502_11', 4882, '', '', '1', 47, NULL, NULL),
(19464, '', '5-benzyloxy-7-hydroxy-7,11-heliann-9(10)-ene', 'Terpenoids', 'Sesquiterpenoids', 'Heliannanes', '[CH3:15][c:4]2[cH:3][c:2]1O[C@:11]([CH3:13])([CH3:12])[CH:10]=[CH:9][CH2:8][C:7]([CH3:14])(O)[c:1]1[cH:6][c:5]2O[CH2:101][c:102]3[cH:107][cH:106][cH:105][cH:104][cH:103]3', 'Cc2cc1O[C@](C)(C)C=CCC(C)(O)c1cc2OCc3ccccc3', '[CH3:16][c:128]2[cH:127][c:154]1O[C@:77]([CH3:28])([CH3:30])[CH:137]=[CH:129][CH2:41][C:70]([CH3:33])(O)[c:126]1[cH:111][c:151]2O[CH2:82][c:143]3[cH:127][cH:128][cH:129][cH:128][cH:127]3', '25 27 C:15 15.50 -14.08 C:13 22.65 -15.21 C:12 21.36 -15.75 C:14 20.33 -9.60 O 19.03 -10.14 C:9 22.53 -11.97 C:10 22.53 -13.37 C:105 11.86 -7.79 C:106 11.86 -9.19 C:104 13.08 -7.09 C:107 13.08 -9.89 C:103 14.29 -7.79 C:3 17.95 -14.08 C:6 17.95 -11.28 C:8 21.54 -10.99 C:101 15.50 -9.89 O 15.50 -11.28 O 20.14 -14.36 C:4 16.73 -13.37 C:102 14.29 -9.19 C:5 16.73 -11.97 C:2 19.15 -13.37 C:1 19.15 -11.97 C:11 21.54 -14.36 C:7 20.14 -10.99 1 19 1 24 2 -2 24 3 -1 4 25 1 5 25 1 6 7 2 6 15 1 7 24 1 8 9 1 8 10 2 9 11 2 10 12 1 11 20 1 12 20 2 13 19 2 13 22 1 14 21 2 14 23 1 15 25 1 16 17 1 16 20 1 17 21 1 18 22 1 18 24 1 19 21 1 22 23 2 23 25 1', '25 27 C 15.50 -14.08 C 22.65 -15.21 C 21.36 -15.75 C 20.33 -9.60 O 19.03 -10.14 C 22.53 -11.97 C 22.53 -13.37 C 11.86 -7.79 C 11.86 -9.19 C 13.08 -7.09 C 13.08 -9.89 C 14.29 -7.79 C 17.95 -14.08 C 17.95 -11.28 C 21.54 -10.99 C 15.50 -9.89 O 15.50 -11.28 O 20.14 -14.36 C 16.73 -13.37 C 14.29 -9.19 C 16.73 -11.97 C 19.15 -13.37 C 19.15 -11.97 C 21.54 -14.36 C 20.14 -10.99 1 19 1 24 2 -2 24 3 -1 4 25 1 5 25 1 6 7 2 6 15 1 7 24 1 8 9 1 8 10 2 9 11 2 10 12 1 11 20 1 12 20 2 13 19 2 13 22 1 14 21 2 14 23 1 15 25 1 16 17 1 16 20 1 17 21 1 18 22 1 18 24 1 19 21 1 22 23 2 23 25 1', '25 27 C:16 15.50 -14.08 C:28 22.65 -15.21 C:30 21.36 -15.75 C:33 20.33 -9.60 O 19.03 -10.14 C:129 22.53 -11.97 C:137 22.53 -13.37 C:129 11.86 -7.79 C:128 11.86 -9.19 C:128 13.08 -7.09 C:127 13.08 -9.89 C:127 14.29 -7.79 C:127 17.95 -14.08 C:111 17.95 -11.28 C:41 21.54 -10.99 C:82 15.50 -9.89 O 15.50 -11.28 O 20.14 -14.36 C:128 16.73 -13.37 C:143 14.29 -9.19 C:151 16.73 -11.97 C:154 19.15 -13.37 C:126 19.15 -11.97 C:77 21.54 -14.36 C:70 20.14 -10.99 1 19 1 24 2 -2 24 3 -1 4 25 1 5 25 1 6 7 2 6 15 1 7 24 1 8 9 1 8 10 2 9 11 2 10 12 1 11 20 1 12 20 2 13 19 2 13 22 1 14 21 2 14 23 1 15 25 1 16 17 1 16 20 1 17 21 1 18 22 1 18 24 1 19 21 1 22 23 2 23 25 1', 'C22H26O3', 338.234, 'M', 'tt08_5502_12', 4882, '', '', '1', 47, NULL, NULL),
(19465, '', '5-benzyloxy-7,11-heliann-9(10)-ene', 'Terpenoids', 'Sesquiterpenoids', 'Heliannanes', '[CH3:15][c:4]2[cH:3][c:2]1O[C@:11]([CH3:13])([CH3:12])[CH:10]=[CH:9][CH2:8][CH:7]([CH3:14])[c:1]1[cH:6][c:5]2O[CH2:101][c:102]3[cH:107][cH:106][cH:105][cH:104][cH:103]3', 'Cc2cc1O[C@](C)(C)C=CCC(C)c1cc2OCc3ccccc3', '[CH3:16][c:127]2[cH:127][c:153]1O[C@:70]([CH3:28])([CH3:29])[CH:138]=[CH:135][CH2:40][CH:34]([CH3:34])[c:129]1[cH:124][c:146]2O[CH2:81][c:143]3[cH:127][cH:128][cH:129][cH:128][cH:127]3', '24 26 C:15 15.50 -14.08 C:14 19.60 -9.70 C:13 22.65 -15.21 C:12 21.36 -15.75 C:9 22.53 -11.97 C:10 22.53 -13.37 C:105 11.86 -7.79 C:106 11.86 -9.19 C:104 13.08 -7.09 C:107 13.08 -9.89 C:103 14.29 -7.79 C:3 17.95 -14.08 C:6 17.95 -11.28 C:8 21.54 -10.99 C:101 15.50 -9.89 O 15.50 -11.28 O 20.14 -14.36 C:4 16.73 -13.37 C:102 14.29 -9.19 C:5 16.73 -11.97 C:2 19.15 -13.37 C:1 19.15 -11.97 C:7 20.14 -10.99 C:11 21.54 -14.36 1 18 1 2 23 1 24 3 -2 24 4 -1 5 6 2 5 14 1 6 24 1 7 8 1 7 9 2 8 10 2 9 11 1 10 19 1 11 19 2 12 18 2 12 21 1 13 20 2 13 22 1 14 23 1 15 16 1 15 19 1 16 20 1 17 21 1 17 24 1 18 20 1 21 22 2 22 23 1', '24 26 C 15.50 -14.08 C 19.60 -9.70 C 22.65 -15.21 C 21.36 -15.75 C 22.53 -11.97 C 22.53 -13.37 C 11.86 -7.79 C 11.86 -9.19 C 13.08 -7.09 C 13.08 -9.89 C 14.29 -7.79 C 17.95 -14.08 C 17.95 -11.28 C 21.54 -10.99 C 15.50 -9.89 O 15.50 -11.28 O 20.14 -14.36 C 16.73 -13.37 C 14.29 -9.19 C 16.73 -11.97 C 19.15 -13.37 C 19.15 -11.97 C 20.14 -10.99 C 21.54 -14.36 1 18 1 2 23 1 24 3 -2 24 4 -1 5 6 2 5 14 1 6 24 1 7 8 1 7 9 2 8 10 2 9 11 1 10 19 1 11 19 2 12 18 2 12 21 1 13 20 2 13 22 1 14 23 1 15 16 1 15 19 1 16 20 1 17 21 1 17 24 1 18 20 1 21 22 2 22 23 1', '24 26 C:16 15.50 -14.08 C:34 19.60 -9.70 C:28 22.65 -15.21 C:29 21.36 -15.75 C:135 22.53 -11.97 C:138 22.53 -13.37 C:129 11.86 -7.79 C:128 11.86 -9.19 C:128 13.08 -7.09 C:127 13.08 -9.89 C:127 14.29 -7.79 C:127 17.95 -14.08 C:124 17.95 -11.28 C:40 21.54 -10.99 C:81 15.50 -9.89 O 15.50 -11.28 O 20.14 -14.36 C:127 16.73 -13.37 C:143 14.29 -9.19 C:146 16.73 -11.97 C:153 19.15 -13.37 C:129 19.15 -11.97 C:34 20.14 -10.99 C:70 21.54 -14.36 1 18 1 2 23 1 24 3 -2 24 4 -1 5 6 2 5 14 1 6 24 1 7 8 1 7 9 2 8 10 2 9 11 1 10 19 1 11 19 2 12 18 2 12 21 1 13 20 2 13 22 1 14 23 1 15 16 1 15 19 1 16 20 1 17 21 1 17 24 1 18 20 1 21 22 2 22 23 1', 'C22H26O2', 322.234, 'M', 'tt08_5502_13', 4882, '', '', '1', 47, NULL, NULL),
(19466, '', '5-benzyloxy-7-hydroxy-9a,10a-epoxy-7,11-heliannane', 'Terpenoids', 'Sesquiterpenoids', 'Heliannanes', '[CH3:15][c:4]3[cH:3][c:2]2O[C@:11]([CH3:13])([CH3:12])[C@H:10]1O[C@H:9]1[CH2:8][C@@:7]([CH3:14])(O)[c:1]2[cH:6][c:5]3O[CH2:101][c:102]4[cH:107][cH:106][cH:105][cH:104][cH:103]4', 'Cc3cc2O[C@](C)(C)[C@H]1O[C@H]1C[C@@](C)(O)c2cc3OCc4ccccc4', '[CH3:16][c:128]3[cH:129][c:154]2O[C@:74]([CH3:27])([CH3:29])[C@H:60]1O[C@H:56]1[CH2:42][C@@:70]([CH3:34])(O)[c:126]2[cH:111][c:151]3O[CH2:80][c:143]4[cH:127][cH:128][cH:128][cH:128][cH:127]4', '26 29 C:15 14.94 -14.08 C:14 19.76 -9.60 C:13 22.09 -15.21 C:12 20.80 -15.75 O 18.46 -10.14 C:105 11.30 -7.79 C:106 11.30 -9.19 C:104 12.52 -7.09 C:107 12.52 -9.89 C:103 13.73 -7.79 C:3 17.39 -14.08 C:6 17.39 -11.28 C:101 14.94 -9.89 C:8 20.98 -10.99 O 14.94 -11.28 O 19.58 -14.36 O 23.18 -12.67 C:4 16.17 -13.37 C:102 13.73 -9.19 C:5 16.17 -11.97 C:2 18.59 -13.37 C:1 18.59 -11.97 C:9 21.97 -11.97 C:10 21.97 -13.37 C:7 19.58 -10.99 C:11 20.98 -14.36 1 18 1 25 2 -1 26 3 -2 26 4 -1 25 5 -2 6 7 1 6 8 2 7 9 2 8 10 1 9 19 1 10 19 2 11 18 2 11 21 1 12 20 2 12 22 1 13 15 1 13 19 1 14 23 1 14 25 1 15 20 1 16 21 1 16 26 1 23 17 -2 24 17 -2 18 20 1 21 22 2 22 25 1 23 24 1 24 26 1', '26 29 C 14.94 -14.08 C 19.76 -9.60 C 22.09 -15.21 C 20.80 -15.75 O 18.46 -10.14 C 11.30 -7.79 C 11.30 -9.19 C 12.52 -7.09 C 12.52 -9.89 C 13.73 -7.79 C 17.39 -14.08 C 17.39 -11.28 C 14.94 -9.89 C 20.98 -10.99 O 14.94 -11.28 O 19.58 -14.36 O 23.18 -12.67 C 16.17 -13.37 C 13.73 -9.19 C 16.17 -11.97 C 18.59 -13.37 C 18.59 -11.97 C 21.97 -11.97 C 21.97 -13.37 C 19.58 -10.99 C 20.98 -14.36 1 18 1 25 2 -1 26 3 -2 26 4 -1 25 5 -2 6 7 1 6 8 2 7 9 2 8 10 1 9 19 1 10 19 2 11 18 2 11 21 1 12 20 2 12 22 1 13 15 1 13 19 1 14 23 1 14 25 1 15 20 1 16 21 1 16 26 1 23 17 -2 24 17 -2 18 20 1 21 22 2 22 25 1 23 24 1 24 26 1', '26 29 C:16 14.94 -14.08 C:34 19.76 -9.60 C:27 22.09 -15.21 C:29 20.80 -15.75 O 18.46 -10.14 C:128 11.30 -7.79 C:128 11.30 -9.19 C:128 12.52 -7.09 C:127 12.52 -9.89 C:127 13.73 -7.79 C:129 17.39 -14.08 C:111 17.39 -11.28 C:80 14.94 -9.89 C:42 20.98 -10.99 O 14.94 -11.28 O 19.58 -14.36 O 23.18 -12.67 C:128 16.17 -13.37 C:143 13.73 -9.19 C:151 16.17 -11.97 C:154 18.59 -13.37 C:126 18.59 -11.97 C:56 21.97 -11.97 C:60 21.97 -13.37 C:70 19.58 -10.99 C:74 20.98 -14.36 1 18 1 25 2 -1 26 3 -2 26 4 -1 25 5 -2 6 7 1 6 8 2 7 9 2 8 10 1 9 19 1 10 19 2 11 18 2 11 21 1 12 20 2 12 22 1 13 15 1 13 19 1 14 23 1 14 25 1 15 20 1 16 21 1 16 26 1 23 17 -2 24 17 -2 18 20 1 21 22 2 22 25 1 23 24 1 24 26 1', 'C22H26O4', 354.233, 'M', 'tt08_5502_14', 4882, '', '', '1', 47, NULL, NULL),
(19467, '', '5-benzyloxy-9a,10a-epoxy-7bH,11-heliannane', 'Terpenoids', 'Sesquiterpenoids', 'Heliannanes', '[CH3:15][c:4]3[cH:3][c:2]2O[C@@:11]([CH3:12])([CH3:13])[C@H:10]1O[C@H:9]1[CH2:8][C@@H:7]([CH3:14])[c:1]2[cH:6][c:5]3O[CH2:101][c:102]4[cH:103][cH:104][cH:105][cH:106][cH:107]4', 'Cc3cc2O[C@@](C)(C)[C@H]1O[C@H]1C[C@@H](C)c2cc3OCc4ccccc4', '[CH3:16][c:127]3[cH:122][c:151]2O[C@@:71]([CH3:28])([CH3:28])[C@H:60]1O[C@H:58]1[CH2:37][C@@H:30]([CH3:34])[c:128]2[cH:117][c:146]3O[CH2:81][c:142]4[cH:127][cH:128][cH:128][cH:128][cH:127]4', '25 28 C:15 14.94 -14.08 C:14 19.04 -9.70 C:12 20.80 -15.75 C:13 22.09 -15.21 C:105 11.30 -7.79 C:104 12.53 -7.09 C:106 11.30 -9.19 C:103 13.74 -7.79 C:107 12.53 -9.89 C:3 17.39 -14.08 C:6 17.39 -11.28 C:101 14.94 -9.89 C:8 20.98 -10.99 O 14.94 -11.28 O 23.18 -12.67 O 19.58 -14.36 C:102 13.74 -9.19 C:4 16.17 -13.37 C:5 16.17 -11.97 C:2 18.59 -13.37 C:1 18.59 -11.97 C:7 19.58 -10.99 C:9 21.97 -11.97 C:10 21.97 -13.37 C:11 20.98 -14.36 1 18 1 22 2 -2 25 3 -1 25 4 -2 5 6 2 5 7 1 6 8 1 7 9 2 8 17 2 9 17 1 10 18 2 10 20 1 11 19 2 11 21 1 12 14 1 12 17 1 13 22 1 13 23 1 14 19 1 23 15 -2 24 15 -2 16 20 1 16 25 1 18 19 1 20 21 2 21 22 1 23 24 1 24 25 1', '25 28 C 14.94 -14.08 C 19.04 -9.70 C 20.80 -15.75 C 22.09 -15.21 C 11.30 -7.79 C 12.53 -7.09 C 11.30 -9.19 C 13.74 -7.79 C 12.53 -9.89 C 17.39 -14.08 C 17.39 -11.28 C 14.94 -9.89 C 20.98 -10.99 O 14.94 -11.28 O 23.18 -12.67 O 19.58 -14.36 C 13.74 -9.19 C 16.17 -13.37 C 16.17 -11.97 C 18.59 -13.37 C 18.59 -11.97 C 19.58 -10.99 C 21.97 -11.97 C 21.97 -13.37 C 20.98 -14.36 1 18 1 22 2 -2 25 3 -1 25 4 -2 5 6 2 5 7 1 6 8 1 7 9 2 8 17 2 9 17 1 10 18 2 10 20 1 11 19 2 11 21 1 12 14 1 12 17 1 13 22 1 13 23 1 14 19 1 23 15 -2 24 15 -2 16 20 1 16 25 1 18 19 1 20 21 2 21 22 1 23 24 1 24 25 1', '25 28 C:16 14.94 -14.08 C:34 19.04 -9.70 C:28 20.80 -15.75 C:28 22.09 -15.21 C:128 11.30 -7.79 C:128 12.53 -7.09 C:128 11.30 -9.19 C:127 13.74 -7.79 C:127 12.53 -9.89 C:122 17.39 -14.08 C:117 17.39 -11.28 C:81 14.94 -9.89 C:37 20.98 -10.99 O 14.94 -11.28 O 23.18 -12.67 O 19.58 -14.36 C:142 13.74 -9.19 C:127 16.17 -13.37 C:146 16.17 -11.97 C:151 18.59 -13.37 C:128 18.59 -11.97 C:30 19.58 -10.99 C:58 21.97 -11.97 C:60 21.97 -13.37 C:71 20.98 -14.36 1 18 1 22 2 -2 25 3 -1 25 4 -2 5 6 2 5 7 1 6 8 1 7 9 2 8 17 2 9 17 1 10 18 2 10 20 1 11 19 2 11 21 1 12 14 1 12 17 1 13 22 1 13 23 1 14 19 1 23 15 -2 24 15 -2 16 20 1 16 25 1 18 19 1 20 21 2 21 22 1 23 24 1 24 25 1', 'C22H26O3', 338.234, 'M', 'tt08_5502_15', 4882, '', '', '1', 47, NULL, NULL),
(19468, '', '5-benzyloxy-9a,10a-epoxy-7b-11-heliannane', 'Terpenoids', 'Sesquiterpenoids', 'Heliannanes', '[CH3:15][c:4]3[cH:3][c:2]2O[C@:11]([CH3:13])([CH3:12])[C@H:10]1O[C@H:9]1[CH2:8][C@H:7]([CH3:14])[c:1]2[cH:6][c:5]3O[CH2:101][c:102]4[cH:107][cH:106][cH:105][cH:104][cH:103]4', 'Cc3cc2O[C@](C)(C)[C@H]1O[C@H]1C[C@H](C)c2cc3OCc4ccccc4', '[CH3:16][c:126]3[cH:112][c:154]2O[C@:71]([CH3:25])([CH3:27])[C@H:63]1O[C@H:57]1[CH2:44][C@H:25]([CH3:27])[c:127]2[cH:109][c:148]3O[CH2:71][c:138]4[cH:128][cH:129][cH:127][cH:129][cH:128]4', '25 28 C:15 14.94 -14.08 C:14 19.04 -9.70 C:13 22.09 -15.21 C:12 20.80 -15.75 C:105 11.30 -7.79 C:106 11.30 -9.19 C:104 12.53 -7.09 C:107 12.53 -9.89 C:103 13.74 -7.79 C:3 17.39 -14.08 C:6 17.39 -11.28 C:101 14.94 -9.89 C:8 20.98 -10.99 O 14.94 -11.28 O 23.18 -12.67 O 19.58 -14.36 C:102 13.74 -9.19 C:4 16.17 -13.37 C:5 16.17 -11.97 C:2 18.59 -13.37 C:1 18.59 -11.97 C:7 19.58 -10.99 C:9 21.97 -11.97 C:10 21.97 -13.37 C:11 20.98 -14.36 1 18 1 22 2 -1 25 3 -2 25 4 -1 5 6 1 5 7 2 6 8 2 7 9 1 8 17 1 9 17 2 10 18 2 10 20 1 11 19 2 11 21 1 12 14 1 12 17 1 13 22 1 13 23 1 14 19 1 23 15 -2 24 15 -2 16 20 1 16 25 1 18 19 1 20 21 2 21 22 1 23 24 1 24 25 1', '25 28 C 14.94 -14.08 C 19.04 -9.70 C 22.09 -15.21 C 20.80 -15.75 C 11.30 -7.79 C 11.30 -9.19 C 12.53 -7.09 C 12.53 -9.89 C 13.74 -7.79 C 17.39 -14.08 C 17.39 -11.28 C 14.94 -9.89 C 20.98 -10.99 O 14.94 -11.28 O 23.18 -12.67 O 19.58 -14.36 C 13.74 -9.19 C 16.17 -13.37 C 16.17 -11.97 C 18.59 -13.37 C 18.59 -11.97 C 19.58 -10.99 C 21.97 -11.97 C 21.97 -13.37 C 20.98 -14.36 1 18 1 22 2 -1 25 3 -2 25 4 -1 5 6 1 5 7 2 6 8 2 7 9 1 8 17 1 9 17 2 10 18 2 10 20 1 11 19 2 11 21 1 12 14 1 12 17 1 13 22 1 13 23 1 14 19 1 23 15 -2 24 15 -2 16 20 1 16 25 1 18 19 1 20 21 2 21 22 1 23 24 1 24 25 1', '25 28 C:16 14.94 -14.08 C:27 19.04 -9.70 C:25 22.09 -15.21 C:27 20.80 -15.75 C:127 11.30 -7.79 C:129 11.30 -9.19 C:129 12.53 -7.09 C:128 12.53 -9.89 C:128 13.74 -7.79 C:112 17.39 -14.08 C:109 17.39 -11.28 C:71 14.94 -9.89 C:44 20.98 -10.99 O 14.94 -11.28 O 23.18 -12.67 O 19.58 -14.36 C:138 13.74 -9.19 C:126 16.17 -13.37 C:148 16.17 -11.97 C:154 18.59 -13.37 C:127 18.59 -11.97 C:25 19.58 -10.99 C:57 21.97 -11.97 C:63 21.97 -13.37 C:71 20.98 -14.36 1 18 1 22 2 -1 25 3 -2 25 4 -1 5 6 1 5 7 2 6 8 2 7 9 1 8 17 1 9 17 2 10 18 2 10 20 1 11 19 2 11 21 1 12 14 1 12 17 1 13 22 1 13 23 1 14 19 1 23 15 -2 24 15 -2 16 20 1 16 25 1 18 19 1 20 21 2 21 22 1 23 24 1 24 25 1', 'C22H26O3', 338.234, 'M', 'tt08_5502_16', 4882, '', '', '1', 47, NULL, NULL),
(19469, '', '5-benzyloxy-10a-hydroxy-7aH,11-heliannane', 'Terpenoids', 'Sesquiterpenoids', 'Heliannanes', '[CH3:15][c:4]2[cH:3][c:2]1O[C@@:11]([CH3:12])([CH3:13])[C@@H:10](O)[CH2:9][CH2:8][C@H:7]([CH3:14])[c:1]1[cH:6][c:5]2O[CH2:101][c:102]3[cH:103][cH:104][cH:105][cH:106][cH:107]3', 'Cc2cc1O[C@@](C)(C)[C@@H](O)CC[C@H](C)c1cc2OCc3ccccc3', '[CH3:16][c:124]2[cH:127][c:154]1O[C@@:83]([CH3:23])([CH3:21])[C@@H:76](O)[CH2:36][CH2:26][C@H:32]([CH3:26])[c:125]1[cH:109][c:146]2O[CH2:70][c:138]3[cH:127][cH:128][cH:128][cH:128][cH:127]3', '25 27 C:15 14.88 -14.08 C:14 18.98 -9.70 C:12 20.74 -15.75 C:13 22.03 -15.21 O 23.20 -13.90 C:105 11.24 -7.79 C:104 12.47 -7.09 C:106 11.24 -9.19 C:103 13.68 -7.79 C:107 12.47 -9.89 C:3 17.33 -14.08 C:6 17.33 -11.28 C:8 20.92 -10.99 C:9 21.91 -11.97 C:101 14.88 -9.89 O 14.88 -11.28 O 19.52 -14.36 C:4 16.11 -13.37 C:102 13.68 -9.19 C:5 16.11 -11.97 C:2 18.53 -13.37 C:1 18.53 -11.97 C:7 19.52 -10.99 C:10 21.91 -13.37 C:11 20.92 -14.36 1 18 1 23 2 -1 25 3 -1 25 4 -2 24 5 -2 6 7 2 6 8 1 7 9 1 8 10 2 9 19 2 10 19 1 11 18 2 11 21 1 12 20 2 12 22 1 13 14 1 13 23 1 14 24 1 15 16 1 15 19 1 16 20 1 17 21 1 17 25 1 18 20 1 21 22 2 22 23 1 24 25 1', '25 27 C 14.88 -14.08 C 18.98 -9.70 C 20.74 -15.75 C 22.03 -15.21 O 23.20 -13.90 C 11.24 -7.79 C 12.47 -7.09 C 11.24 -9.19 C 13.68 -7.79 C 12.47 -9.89 C 17.33 -14.08 C 17.33 -11.28 C 20.92 -10.99 C 21.91 -11.97 C 14.88 -9.89 O 14.88 -11.28 O 19.52 -14.36 C 16.11 -13.37 C 13.68 -9.19 C 16.11 -11.97 C 18.53 -13.37 C 18.53 -11.97 C 19.52 -10.99 C 21.91 -13.37 C 20.92 -14.36 1 18 1 23 2 -1 25 3 -1 25 4 -2 24 5 -2 6 7 2 6 8 1 7 9 1 8 10 2 9 19 2 10 19 1 11 18 2 11 21 1 12 20 2 12 22 1 13 14 1 13 23 1 14 24 1 15 16 1 15 19 1 16 20 1 17 21 1 17 25 1 18 20 1 21 22 2 22 23 1 24 25 1', '25 27 C:16 14.88 -14.08 C:26 18.98 -9.70 C:23 20.74 -15.75 C:21 22.03 -15.21 O 23.20 -13.90 C:128 11.24 -7.79 C:128 12.47 -7.09 C:128 11.24 -9.19 C:127 13.68 -7.79 C:127 12.47 -9.89 C:127 17.33 -14.08 C:109 17.33 -11.28 C:26 20.92 -10.99 C:36 21.91 -11.97 C:70 14.88 -9.89 O 14.88 -11.28 O 19.52 -14.36 C:124 16.11 -13.37 C:138 13.68 -9.19 C:146 16.11 -11.97 C:154 18.53 -13.37 C:125 18.53 -11.97 C:32 19.52 -10.99 C:76 21.91 -13.37 C:83 20.92 -14.36 1 18 1 23 2 -1 25 3 -1 25 4 -2 24 5 -2 6 7 2 6 8 1 7 9 1 8 10 2 9 19 2 10 19 1 11 18 2 11 21 1 12 20 2 12 22 1 13 14 1 13 23 1 14 24 1 15 16 1 15 19 1 16 20 1 17 21 1 17 25 1 18 20 1 21 22 2 22 23 1 24 25 1', 'C22H28O3', 340.234, 'M', 'tt08_5502_17', 4882, '', '', '1', 47, NULL, NULL),
(19470, '', '5-benzyloxy-10a-hydroxy-7bH,11-heliannane', 'Terpenoids', 'Sesquiterpenoids', 'Heliannanes', '[CH3:15][c:4]2[cH:3][c:2]1O[C@:11]([CH3:13])([CH3:12])[C@@H:10](O)[CH2:9][CH2:8][C@@H:7]([CH3:14])[c:1]1[cH:6][c:5]2O[CH2:101][c:102]3[cH:107][cH:106][cH:105][cH:104][cH:103]3', 'Cc2cc1O[C@](C)(C)[C@@H](O)CC[C@@H](C)c1cc2OCc3ccccc3', '[CH3:16][c:124]2[cH:127][c:154]1O[C@:83]([CH3:21])([CH3:23])[C@@H:77](O)[CH2:36][CH2:25][C@@H:32]([CH3:26])[c:125]1[cH:109][c:147]2O[CH2:71][c:137]3[cH:127][cH:128][cH:128][cH:128][cH:127]3', '25 27 C:15 14.93 -14.08 C:14 19.03 -9.70 C:13 22.08 -15.21 C:12 20.79 -15.75 O 23.25 -13.90 C:105 11.29 -7.79 C:106 11.29 -9.19 C:104 12.52 -7.09 C:107 12.52 -9.89 C:103 13.73 -7.79 C:3 17.38 -14.08 C:6 17.38 -11.28 C:8 20.97 -10.99 C:9 21.96 -11.97 C:101 14.93 -9.89 O 14.93 -11.28 O 19.57 -14.36 C:4 16.16 -13.37 C:102 13.73 -9.19 C:5 16.16 -11.97 C:2 18.58 -13.37 C:1 18.58 -11.97 C:7 19.57 -10.99 C:10 21.96 -13.37 C:11 20.97 -14.36 1 18 1 23 2 -2 25 3 -2 25 4 -1 24 5 -2 6 7 1 6 8 2 7 9 2 8 10 1 9 19 1 10 19 2 11 18 2 11 21 1 12 20 2 12 22 1 13 14 1 13 23 1 14 24 1 15 16 1 15 19 1 16 20 1 17 21 1 17 25 1 18 20 1 21 22 2 22 23 1 24 25 1', '25 27 C 14.93 -14.08 C 19.03 -9.70 C 22.08 -15.21 C 20.79 -15.75 O 23.25 -13.90 C 11.29 -7.79 C 11.29 -9.19 C 12.52 -7.09 C 12.52 -9.89 C 13.73 -7.79 C 17.38 -14.08 C 17.38 -11.28 C 20.97 -10.99 C 21.96 -11.97 C 14.93 -9.89 O 14.93 -11.28 O 19.57 -14.36 C 16.16 -13.37 C 13.73 -9.19 C 16.16 -11.97 C 18.58 -13.37 C 18.58 -11.97 C 19.57 -10.99 C 21.96 -13.37 C 20.97 -14.36 1 18 1 23 2 -2 25 3 -2 25 4 -1 24 5 -2 6 7 1 6 8 2 7 9 2 8 10 1 9 19 1 10 19 2 11 18 2 11 21 1 12 20 2 12 22 1 13 14 1 13 23 1 14 24 1 15 16 1 15 19 1 16 20 1 17 21 1 17 25 1 18 20 1 21 22 2 22 23 1 24 25 1', '25 27 C:16 14.93 -14.08 C:26 19.03 -9.70 C:21 22.08 -15.21 C:23 20.79 -15.75 O 23.25 -13.90 C:128 11.29 -7.79 C:128 11.29 -9.19 C:128 12.52 -7.09 C:127 12.52 -9.89 C:127 13.73 -7.79 C:127 17.38 -14.08 C:109 17.38 -11.28 C:25 20.97 -10.99 C:36 21.96 -11.97 C:71 14.93 -9.89 O 14.93 -11.28 O 19.57 -14.36 C:124 16.16 -13.37 C:137 13.73 -9.19 C:147 16.16 -11.97 C:154 18.58 -13.37 C:125 18.58 -11.97 C:32 19.57 -10.99 C:77 21.96 -13.37 C:83 20.97 -14.36 1 18 1 23 2 -2 25 3 -2 25 4 -1 24 5 -2 6 7 1 6 8 2 7 9 2 8 10 1 9 19 1 10 19 2 11 18 2 11 21 1 12 20 2 12 22 1 13 14 1 13 23 1 14 24 1 15 16 1 15 19 1 16 20 1 17 21 1 17 25 1 18 20 1 21 22 2 22 23 1 24 25 1', 'C22H28O3', 340.234, 'M', 'tt08_5502_18', 4882, '', '', '1', 47, NULL, NULL),
(19471, '', '5-hydroxy-10a-hydroxy-7aH,11-heliannane', 'Terpenoids', 'Sesquiterpenoids', 'Heliannanes', '[CH3:15][c:4]2[cH:3][c:2]1O[C@@:11]([CH3:12])([CH3:13])[C@@H:10](O)[CH2:9][CH2:8][C@H:7]([CH3:14])[c:1]1[cH:6][c:5]2O', 'Cc2cc1O[C@@](C)(C)[C@@H](O)CC[C@H](C)c1cc2O', '[CH3:16][c:112]2[cH:127][c:151]1O[C@@:76]([CH3:23])([CH3:21])[C@@H:83](O)[CH2:23][CH2:36][C@H:32]([CH3:26])[c:121]1[cH:127][c:146]2O', '18 19 C:15 13.08 -12.79 C:14 17.18 -8.41 C:12 18.94 -14.46 C:13 20.23 -13.92 O 13.08 -9.99 O 21.40 -12.61 C:3 15.53 -12.79 C:6 15.53 -9.99 C:8 19.12 -9.70 C:9 20.11 -10.68 O 17.72 -13.07 C:4 14.31 -12.08 C:5 14.31 -10.68 C:2 16.73 -12.08 C:1 16.73 -10.68 C:7 17.72 -9.70 C:10 20.11 -12.08 C:11 19.12 -13.07 1 12 1 16 2 -1 18 3 -1 18 4 -2 5 13 1 17 6 -2 7 12 2 7 14 1 8 13 2 8 15 1 9 10 1 9 16 1 10 17 1 11 14 1 11 18 1 12 13 1 14 15 2 15 16 1 17 18 1', '18 19 C 13.08 -12.79 C 17.18 -8.41 C 18.94 -14.46 C 20.23 -13.92 O 13.08 -9.99 O 21.40 -12.61 C 15.53 -12.79 C 15.53 -9.99 C 19.12 -9.70 C 20.11 -10.68 O 17.72 -13.07 C 14.31 -12.08 C 14.31 -10.68 C 16.73 -12.08 C 16.73 -10.68 C 17.72 -9.70 C 20.11 -12.08 C 19.12 -13.07 1 12 1 16 2 -1 18 3 -1 18 4 -2 5 13 1 17 6 -2 7 12 2 7 14 1 8 13 2 8 15 1 9 10 1 9 16 1 10 17 1 11 14 1 11 18 1 12 13 1 14 15 2 15 16 1 17 18 1', '18 19 C:16 13.08 -12.79 C:26 17.18 -8.41 C:23 18.94 -14.46 C:21 20.23 -13.92 O 13.08 -9.99 O 21.40 -12.61 C:127 15.53 -12.79 C:127 15.53 -9.99 C:36 19.12 -9.70 C:23 20.11 -10.68 O 17.72 -13.07 C:112 14.31 -12.08 C:146 14.31 -10.68 C:151 16.73 -12.08 C:121 16.73 -10.68 C:32 17.72 -9.70 C:83 20.11 -12.08 C:76 19.12 -13.07 1 12 1 16 2 -1 18 3 -1 18 4 -2 5 13 1 17 6 -2 7 12 2 7 14 1 8 13 2 8 15 1 9 10 1 9 16 1 10 17 1 11 14 1 11 18 1 12 13 1 14 15 2 15 16 1 17 18 1', 'C15H22O3', 250.159, 'M', 'tt08_5502_19', 4882, '', '', '1', 47, NULL, NULL),
(19472, 'Sumadains A', '', 'Flavonoids', 'Chalconoids', '', '[H][C@:206]14[CH2:205][CH2:204][C@:203]5([CH3:215])[CH2:202][C@H:201]1[c:103]3[c:104]([cH:105][c:106](O)[c:101]([C:192](=O)[CH:91]=[CH:92][c:1]2[cH:2][cH:3][cH:4][cH:5][cH:6]2)[c:102]3O[C@:207]4([CH3:214])[CH2:208][CH2:209][CH:210]=[C:211]([CH3:212])[CH3:213])O5', '[H][C@]14CC[C@]5(C)C[C@H]1c3c(cc(O)c(C(=O)C=Cc2ccccc2)c3O[C@]4(C)CCC=C(C)C)O5', '[H][C@:46]14[CH2:22][CH2:38][C@:76]5([CH3:29])[CH2:35][C@H:28]1[c:109]3[c:163]([cH:98][c:166](O)[c:108]([C:192](=O)[CH:142]=[CH:127][c:136]2[cH:128][cH:129][cH:130][cH:129][cH:128]2)[c:159]3O[C@:89]4([CH3:21])[CH2:42][CH2:23][CH:124]=[C:132]([CH3:18])[CH3:26])O5', '35 39 H 16.43 -8.98 C:212 18.80 -5.97 C:213 21.21 -5.97 C:215 11.69 -11.14 C:214 18.89 -11.78 O 18.00 -16.91 O 15.58 -16.91 C:91 19.20 -14.82 C:92 19.20 -13.41 C:210 20.01 -8.07 C:4 22.85 -11.34 C:3 22.85 -12.74 C:5 21.63 -10.63 C:2 21.63 -13.41 C:6 20.42 -11.34 C:105 14.36 -14.82 C:209 18.80 -8.78 C:208 18.80 -10.18 C:204 13.68 -10.00 C:205 14.85 -10.31 C:202 14.26 -10.92 O 13.07 -12.70 O 17.77 -12.70 C:211 20.01 -6.67 C:192 18.00 -15.53 C:1 20.42 -12.74 C:106 15.58 -15.53 C:104 14.36 -13.41 C:102 16.76 -13.41 C:101 16.76 -14.82 C:103 15.58 -12.74 C:201 15.58 -11.34 C:203 13.07 -11.45 C:207 17.77 -10.95 C:206 16.43 -10.08 35 1 -1 2 24 1 3 24 1 33 4 -1 34 5 -2 6 25 2 7 27 1 8 9 2 8 25 1 9 26 1 10 17 1 10 24 2 11 12 2 11 13 1 12 14 1 13 15 2 14 26 2 15 26 1 16 27 1 16 28 2 17 18 1 34 18 -1 19 20 1 19 33 1 20 35 1 21 32 1 21 33 1 22 28 1 22 33 1 23 29 1 23 34 1 25 30 1 27 30 2 28 31 1 29 30 1 29 31 2 32 31 -2 32 35 1 34 35 1', '35 39 H 16.43 -8.98 C 18.80 -5.97 C 21.21 -5.97 C 11.69 -11.14 C 18.89 -11.78 O 18.00 -16.91 O 15.58 -16.91 C 19.20 -14.82 C 19.20 -13.41 C 20.01 -8.07 C 22.85 -11.34 C 22.85 -12.74 C 21.63 -10.63 C 21.63 -13.41 C 20.42 -11.34 C 14.36 -14.82 C 18.80 -8.78 C 18.80 -10.18 C 13.68 -10.00 C 14.85 -10.31 C 14.26 -10.92 O 13.07 -12.70 O 17.77 -12.70 C 20.01 -6.67 C 18.00 -15.53 C 20.42 -12.74 C 15.58 -15.53 C 14.36 -13.41 C 16.76 -13.41 C 16.76 -14.82 C 15.58 -12.74 C 15.58 -11.34 C 13.07 -11.45 C 17.77 -10.95 C 16.43 -10.08 35 1 -1 2 24 1 3 24 1 33 4 -1 34 5 -2 6 25 2 7 27 1 8 9 2 8 25 1 9 26 1 10 17 1 10 24 2 11 12 2 11 13 1 12 14 1 13 15 2 14 26 2 15 26 1 16 27 1 16 28 2 17 18 1 34 18 -1 19 20 1 19 33 1 20 35 1 21 32 1 21 33 1 22 28 1 22 33 1 23 29 1 23 34 1 25 30 1 27 30 2 28 31 1 29 30 1 29 31 2 32 31 -2 32 35 1 34 35 1', '35 39 H 16.43 -8.98 C:18 18.80 -5.97 C:26 21.21 -5.97 C:29 11.69 -11.14 C:21 18.89 -11.78 O 18.00 -16.91 O 15.58 -16.91 C:142 19.20 -14.82 C:127 19.20 -13.41 C:124 20.01 -8.07 C:130 22.85 -11.34 C:129 22.85 -12.74 C:129 21.63 -10.63 C:128 21.63 -13.41 C:128 20.42 -11.34 C:98 14.36 -14.82 C:23 18.80 -8.78 C:42 18.80 -10.18 C:38 13.68 -10.00 C:22 14.85 -10.31 C:35 14.26 -10.92 O 13.07 -12.70 O 17.77 -12.70 C:132 20.01 -6.67 C:192 18.00 -15.53 C:136 20.42 -12.74 C:166 15.58 -15.53 C:163 14.36 -13.41 C:159 16.76 -13.41 C:108 16.76 -14.82 C:109 15.58 -12.74 C:28 15.58 -11.34 C:76 13.07 -11.45 C:89 17.77 -10.95 C:46 16.43 -10.08 35 1 -1 2 24 1 3 24 1 33 4 -1 34 5 -2 6 25 2 7 27 1 8 9 2 8 25 1 9 26 1 10 17 1 10 24 2 11 12 2 11 13 1 12 14 1 13 15 2 14 26 2 15 26 1 16 27 1 16 28 2 17 18 1 34 18 -1 19 20 1 19 33 1 20 35 1 21 32 1 21 33 1 22 28 1 22 33 1 23 29 1 23 34 1 25 30 1 27 30 2 28 31 1 29 30 1 29 31 2 32 31 -2 32 35 1 34 35 1', 'C30H34O4', 458.327, 'C', 'ttl08_5658_1', 4883, '', '', '1', 47, NULL, NULL),
(19473, 'Sumadains B', '', 'Flavonoids', 'Chalconoids', '', '[H][C@@:206]15[CH2:205][CH2:204][C@@:203]4([CH3:215])[CH2:202][C@@H:201]1[c:103]3[c:104]([cH:105][c:106](O)[c:101]([C:192](=O)[CH:91]=[CH:92][c:1]2[cH:2][cH:3][cH:4][cH:5][cH:6]2)[c:102]3O4)O[C@@:207]5([CH3:214])[CH2:208][CH2:209][CH:210]=[C:211]([CH3:212])[CH3:213]', '[H][C@@]15CC[C@@]4(C)C[C@@H]1c3c(cc(O)c(C(=O)C=Cc2ccccc2)c3O4)O[C@@]5(C)CCC=C(C)C', '[H][C@@:45]15[CH2:22][CH2:38][C@@:77]4([CH3:29])[CH2:34][C@@H:27]1[c:107]3[c:163]([cH:99][c:166](O)[c:107]([C:192](=O)[CH:142]=[CH:127][c:136]2[cH:128][cH:129][cH:130][cH:129][cH:128]2)[c:158]3O4)O[C@@:87]5([CH3:21])[CH2:42][CH2:23][CH:124]=[C:132]([CH3:18])[CH3:26]', '35 39 H 15.51 -9.00 C:212 12.98 -6.14 C:213 10.55 -6.14 C:215 20.24 -10.40 C:214 13.04 -11.84 O 18.98 -16.70 O 16.53 -16.70 C:91 20.19 -14.61 C:92 20.19 -13.17 C:210 11.77 -8.24 C:4 23.89 -11.08 C:3 23.89 -12.49 C:5 22.67 -10.37 C:2 22.67 -13.17 C:6 21.45 -11.08 C:105 15.31 -14.61 C:209 12.98 -8.94 C:208 12.98 -10.34 C:204 18.16 -9.75 C:205 17.08 -10.11 C:202 17.71 -10.61 O 18.98 -12.44 O 14.19 -12.44 C:211 11.77 -6.84 C:192 18.98 -15.31 C:1 21.45 -12.49 C:106 16.53 -15.31 C:104 15.31 -13.17 C:102 17.74 -13.17 C:101 17.74 -14.61 C:103 16.53 -12.49 C:201 16.53 -11.08 C:203 18.98 -11.04 C:207 14.19 -11.04 C:206 15.51 -10.01 35 1 -1 2 24 1 3 24 1 33 4 -1 34 5 -2 6 25 2 7 27 1 8 9 2 8 25 1 9 26 1 10 17 1 10 24 2 11 12 2 11 13 1 12 14 1 13 15 2 14 26 2 15 26 1 16 27 1 16 28 2 17 18 1 18 34 1 19 20 1 19 33 1 20 35 1 21 32 1 21 33 1 22 29 1 22 33 1 23 28 1 23 34 1 25 30 1 27 30 2 28 31 1 29 30 1 29 31 2 32 31 -2 32 35 1 34 35 1', '35 39 H 15.51 -9.00 C 12.98 -6.14 C 10.55 -6.14 C 20.24 -10.40 C 13.04 -11.84 O 18.98 -16.70 O 16.53 -16.70 C 20.19 -14.61 C 20.19 -13.17 C 11.77 -8.24 C 23.89 -11.08 C 23.89 -12.49 C 22.67 -10.37 C 22.67 -13.17 C 21.45 -11.08 C 15.31 -14.61 C 12.98 -8.94 C 12.98 -10.34 C 18.16 -9.75 C 17.08 -10.11 C 17.71 -10.61 O 18.98 -12.44 O 14.19 -12.44 C 11.77 -6.84 C 18.98 -15.31 C 21.45 -12.49 C 16.53 -15.31 C 15.31 -13.17 C 17.74 -13.17 C 17.74 -14.61 C 16.53 -12.49 C 16.53 -11.08 C 18.98 -11.04 C 14.19 -11.04 C 15.51 -10.01 35 1 -1 2 24 1 3 24 1 33 4 -1 34 5 -2 6 25 2 7 27 1 8 9 2 8 25 1 9 26 1 10 17 1 10 24 2 11 12 2 11 13 1 12 14 1 13 15 2 14 26 2 15 26 1 16 27 1 16 28 2 17 18 1 18 34 1 19 20 1 19 33 1 20 35 1 21 32 1 21 33 1 22 29 1 22 33 1 23 28 1 23 34 1 25 30 1 27 30 2 28 31 1 29 30 1 29 31 2 32 31 -2 32 35 1 34 35 1', '35 39 H 15.51 -9.00 C:18 12.98 -6.14 C:26 10.55 -6.14 C:29 20.24 -10.40 C:21 13.04 -11.84 O 18.98 -16.70 O 16.53 -16.70 C:142 20.19 -14.61 C:127 20.19 -13.17 C:124 11.77 -8.24 C:130 23.89 -11.08 C:129 23.89 -12.49 C:129 22.67 -10.37 C:128 22.67 -13.17 C:128 21.45 -11.08 C:99 15.31 -14.61 C:23 12.98 -8.94 C:42 12.98 -10.34 C:38 18.16 -9.75 C:22 17.08 -10.11 C:34 17.71 -10.61 O 18.98 -12.44 O 14.19 -12.44 C:132 11.77 -6.84 C:192 18.98 -15.31 C:136 21.45 -12.49 C:166 16.53 -15.31 C:163 15.31 -13.17 C:158 17.74 -13.17 C:107 17.74 -14.61 C:107 16.53 -12.49 C:27 16.53 -11.08 C:77 18.98 -11.04 C:87 14.19 -11.04 C:45 15.51 -10.01 35 1 -1 2 24 1 3 24 1 33 4 -1 34 5 -2 6 25 2 7 27 1 8 9 2 8 25 1 9 26 1 10 17 1 10 24 2 11 12 2 11 13 1 12 14 1 13 15 2 14 26 2 15 26 1 16 27 1 16 28 2 17 18 1 18 34 1 19 20 1 19 33 1 20 35 1 21 32 1 21 33 1 22 29 1 22 33 1 23 28 1 23 34 1 25 30 1 27 30 2 28 31 1 29 30 1 29 31 2 32 31 -2 32 35 1 34 35 1', 'C30H34O4', 458.327, 'C', 'ttl08_5658_2', 4883, '', '', '1', 47, NULL, NULL),
(19474, '', '4b-Hydroxy-6a-benzoyl-7-daucen-9-one', 'Terpenoids', 'Sesquiterpenoids', 'Daucanes', '[H][C@@:5]23[C@@H:6](O[C:101](=O)[c:102]1[cH:103][cH:104][cH:105][cH:106][cH:107]1)[CH:7]=[C:8]([CH3:14])[C:9](=O)[CH2:10][C@@:1]2([CH3:15])[CH2:2][CH2:3][C@@:4]3(O)[CH:11]([CH3:13])[CH3:12]', '[H][C@@]23[C@@H](OC(=O)c1ccccc1)C=C(C)C(=O)C[C@@]2(C)CC[C@@]3(O)C(C)C', '[H][C@@:55]23[C@@H:73](O[C:167](=O)[c:130]1[cH:130][cH:129][cH:134][cH:129][cH:130]1)[CH:138]=[C:136]([CH3:22])[C:201](=O)[CH2:42][C@@:57]2([CH3:21])[CH2:42][CH2:33][C@@:87]3(O)[CH:37]([CH3:19])[CH3:18]', '27 29 H 16.48 -10.14 C:14 21.39 -9.92 C:13 14.84 -11.66 C:12 13.10 -10.12 C:15 17.26 -6.42 O 21.00 -7.30 O 18.99 -12.81 O 14.11 -8.62 C:7 19.03 -10.52 C:105 15.45 -16.42 C:104 14.76 -15.20 C:106 16.85 -16.42 C:103 15.48 -14.01 C:107 17.56 -15.23 C:2 16.10 -7.00 C:3 14.95 -7.85 C:10 18.61 -7.34 O 16.88 -11.59 C:8 20.02 -9.48 C:9 19.83 -8.07 C:101 17.59 -12.81 C:102 16.88 -14.01 C:11 14.48 -10.34 C:6 17.59 -10.39 C:1 17.26 -7.85 C:5 16.82 -9.19 C:4 15.39 -9.19 26 1 -2 2 19 1 3 23 1 4 23 1 25 5 -1 6 20 2 7 21 2 27 8 -1 9 19 2 9 24 1 10 11 2 10 12 1 11 13 1 12 14 2 13 22 2 14 22 1 15 16 1 15 25 1 16 27 1 17 20 1 17 25 1 18 21 1 24 18 -2 19 20 1 21 22 1 27 23 -2 24 26 1 25 26 1 26 27 1', '27 29 H 16.48 -10.14 C 21.39 -9.92 C 14.84 -11.66 C 13.10 -10.12 C 17.26 -6.42 O 21.00 -7.30 O 18.99 -12.81 O 14.11 -8.62 C 19.03 -10.52 C 15.45 -16.42 C 14.76 -15.20 C 16.85 -16.42 C 15.48 -14.01 C 17.56 -15.23 C 16.10 -7.00 C 14.95 -7.85 C 18.61 -7.34 O 16.88 -11.59 C 20.02 -9.48 C 19.83 -8.07 C 17.59 -12.81 C 16.88 -14.01 C 14.48 -10.34 C 17.59 -10.39 C 17.26 -7.85 C 16.82 -9.19 C 15.39 -9.19 26 1 -2 2 19 1 3 23 1 4 23 1 25 5 -1 6 20 2 7 21 2 27 8 -1 9 19 2 9 24 1 10 11 2 10 12 1 11 13 1 12 14 2 13 22 2 14 22 1 15 16 1 15 25 1 16 27 1 17 20 1 17 25 1 18 21 1 24 18 -2 19 20 1 21 22 1 27 23 -2 24 26 1 25 26 1 26 27 1', '27 29 H 16.48 -10.14 C:22 21.39 -9.92 C:19 14.84 -11.66 C:18 13.10 -10.12 C:21 17.26 -6.42 O 21.00 -7.30 O 18.99 -12.81 O 14.11 -8.62 C:138 19.03 -10.52 C:134 15.45 -16.42 C:129 14.76 -15.20 C:129 16.85 -16.42 C:130 15.48 -14.01 C:130 17.56 -15.23 C:42 16.10 -7.00 C:33 14.95 -7.85 C:42 18.61 -7.34 O 16.88 -11.59 C:136 20.02 -9.48 C:201 19.83 -8.07 C:167 17.59 -12.81 C:130 16.88 -14.01 C:37 14.48 -10.34 C:73 17.59 -10.39 C:57 17.26 -7.85 C:55 16.82 -9.19 C:87 15.39 -9.19 26 1 -2 2 19 1 3 23 1 4 23 1 25 5 -1 6 20 2 7 21 2 27 8 -1 9 19 2 9 24 1 10 11 2 10 12 1 11 13 1 12 14 2 13 22 2 14 22 1 15 16 1 15 25 1 16 27 1 17 20 1 17 25 1 18 21 1 24 18 -2 19 20 1 21 22 1 27 23 -2 24 26 1 25 26 1 26 27 1', 'C22H28O4', 356.241, 'C', 'jan08_701_1', 4884, '', '', '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
(19475, '', '4β,8β-Dihydroxy-6α-benzoyl-dauc-9-ene', 'Terpenoids', 'Sesquiterpenoids', 'Daucanes', '[H][C@@:5]23[C@@H:6](O[C:101](=O)[c:102]1[cH:103][cH:104][cH:105][cH:106][cH:107]1)[CH2:7][C@:8]([CH3:14])(O)[CH:9]=[CH:10][C@@:1]2([CH3:15])[CH2:2][CH2:3][C@@:4]3(O)[CH:11]([CH3:13])[CH3:12]', '[H][C@@]23[C@@H](OC(=O)c1ccccc1)C[C@](C)(O)C=C[C@@]2(C)CC[C@@]3(O)C(C)C', '[H][C@@:52]23[C@@H:71](O[C:167](=O)[c:131]1[cH:130][cH:129][cH:134][cH:129][cH:130]1)[CH2:46][C@:73]([CH3:29])(O)[CH:135]=[CH:138][C@@:46]2([CH3:22])[CH2:42][CH2:31][C@@:86]3(O)[CH:37]([CH3:18])[CH3:19]', '27 29 H 16.49 -10.14 C:13 14.85 -11.68 C:12 13.11 -10.14 C:14 21.41 -9.20 C:15 17.27 -6.42 O 19.00 -12.83 O 20.99 -10.54 O 14.12 -8.63 C:9 19.84 -8.08 C:10 18.62 -7.35 C:105 15.46 -16.43 C:104 14.77 -15.21 C:106 16.86 -16.43 C:103 15.49 -14.02 C:107 17.57 -15.24 C:2 16.11 -7.01 C:3 14.96 -7.86 C:7 19.04 -10.54 O 16.89 -11.61 C:101 17.60 -12.83 C:102 16.89 -14.02 C:11 14.49 -10.36 C:6 17.60 -10.41 C:8 20.03 -9.50 C:1 17.27 -7.86 C:5 16.83 -9.20 C:4 15.40 -9.20 26 1 -2 2 22 1 3 22 1 24 4 -2 25 5 -1 6 20 2 24 7 -1 27 8 -1 9 10 2 9 24 1 10 25 1 11 12 2 11 13 1 12 14 1 13 15 2 14 21 2 15 21 1 16 17 1 16 25 1 17 27 1 18 23 1 18 24 1 19 20 1 23 19 -2 20 21 1 27 22 -2 23 26 1 25 26 1 26 27 1', '27 29 H 16.49 -10.14 C 14.85 -11.68 C 13.11 -10.14 C 21.41 -9.20 C 17.27 -6.42 O 19.00 -12.83 O 20.99 -10.54 O 14.12 -8.63 C 19.84 -8.08 C 18.62 -7.35 C 15.46 -16.43 C 14.77 -15.21 C 16.86 -16.43 C 15.49 -14.02 C 17.57 -15.24 C 16.11 -7.01 C 14.96 -7.86 C 19.04 -10.54 O 16.89 -11.61 C 17.60 -12.83 C 16.89 -14.02 C 14.49 -10.36 C 17.60 -10.41 C 20.03 -9.50 C 17.27 -7.86 C 16.83 -9.20 C 15.40 -9.20 26 1 -2 2 22 1 3 22 1 24 4 -2 25 5 -1 6 20 2 24 7 -1 27 8 -1 9 10 2 9 24 1 10 25 1 11 12 2 11 13 1 12 14 1 13 15 2 14 21 2 15 21 1 16 17 1 16 25 1 17 27 1 18 23 1 18 24 1 19 20 1 23 19 -2 20 21 1 27 22 -2 23 26 1 25 26 1 26 27 1', '27 29 H 16.49 -10.14 C:18 14.85 -11.68 C:19 13.11 -10.14 C:29 21.41 -9.20 C:22 17.27 -6.42 O 19.00 -12.83 O 20.99 -10.54 O 14.12 -8.63 C:135 19.84 -8.08 C:138 18.62 -7.35 C:134 15.46 -16.43 C:129 14.77 -15.21 C:129 16.86 -16.43 C:130 15.49 -14.02 C:130 17.57 -15.24 C:42 16.11 -7.01 C:31 14.96 -7.86 C:46 19.04 -10.54 O 16.89 -11.61 C:167 17.60 -12.83 C:131 16.89 -14.02 C:37 14.49 -10.36 C:71 17.60 -10.41 C:73 20.03 -9.50 C:46 17.27 -7.86 C:52 16.83 -9.20 C:86 15.40 -9.20 26 1 -2 2 22 1 3 22 1 24 4 -2 25 5 -1 6 20 2 24 7 -1 27 8 -1 9 10 2 9 24 1 10 25 1 11 12 2 11 13 1 12 14 1 13 15 2 14 21 2 15 21 1 16 17 1 16 25 1 17 27 1 18 23 1 18 24 1 19 20 1 23 19 -2 20 21 1 27 22 -2 23 26 1 25 26 1 26 27 1', 'C22H30O4', 358.241, 'C', 'jan08_701_2', 4884, '', '', '1', 55, NULL, NULL),
(19476, '', '4β,8β-Dihydroxy-6α-(4-hydroxy-3-methoxybenzoyl)-dauc-9-ene', 'Terpenoids', 'Sesquiterpenoids', 'Daucanes', '[H][C@@:5]23[C@@H:6](O[C:101](=O)[c:102]1[cH:107][cH:106][c:105](O)[c:104](O[CH3:104001])[cH:103]1)[CH2:7][C@:8]([CH3:14])(O)[CH:9]=[CH:10][C@@:1]2([CH3:15])[CH2:2][CH2:3][C@@:4]3(O)[CH:11]([CH3:13])[CH3:12]', '[H][C@@]23[C@@H](OC(=O)c1ccc(O)c(OC)c1)C[C@](C)(O)C=C[C@@]2(C)CC[C@@]3(O)C(C)C', '[H][C@@:53]23[C@@H:71](O[C:167](=O)[c:123]1[cH:125][cH:115][c:151](O)[c:146](O[CH3:56])[cH:112]1)[CH2:45][C@:72]([CH3:29])(O)[CH:132]=[CH:142][C@@:46]2([CH3:22])[CH2:42][CH2:31][C@@:86]3(O)[CH:37]([CH3:18])[CH3:19]', '30 32 H 16.72 -9.52 C:104001 12.87 -13.41 C:13 15.08 -11.06 C:12 13.34 -9.52 C:14 21.63 -8.58 C:15 17.50 -5.81 O 19.23 -12.22 O 14.98 -17.02 O 21.22 -9.92 O 14.35 -8.01 C:9 20.07 -7.46 C:10 18.85 -6.74 C:106 17.09 -15.82 C:107 17.80 -14.62 C:103 15.72 -13.41 C:2 16.34 -6.40 C:3 15.19 -7.24 C:7 19.27 -9.92 O 13.58 -14.62 O 17.12 -10.99 C:101 17.83 -12.22 C:105 15.69 -15.82 C:102 17.12 -13.41 C:104 14.98 -14.62 C:11 14.72 -9.74 C:6 17.83 -9.79 C:8 20.26 -8.88 C:1 17.50 -7.24 C:5 17.06 -8.58 C:4 15.63 -8.58 29 1 -2 2 19 1 3 25 1 4 25 1 27 5 -2 28 6 -1 7 21 2 8 22 1 27 9 -1 30 10 -1 11 12 2 11 27 1 12 28 1 13 14 2 13 22 1 14 23 1 15 23 2 15 24 1 16 17 1 16 28 1 17 30 1 18 26 1 18 27 1 19 24 1 20 21 1 26 20 -2 21 23 1 22 24 2 30 25 -2 26 29 1 28 29 1 29 30 1', '30 32 H 16.72 -9.52 C 12.87 -13.41 C 15.08 -11.06 C 13.34 -9.52 C 21.63 -8.58 C 17.50 -5.81 O 19.23 -12.22 O 14.98 -17.02 O 21.22 -9.92 O 14.35 -8.01 C 20.07 -7.46 C 18.85 -6.74 C 17.09 -15.82 C 17.80 -14.62 C 15.72 -13.41 C 16.34 -6.40 C 15.19 -7.24 C 19.27 -9.92 O 13.58 -14.62 O 17.12 -10.99 C 17.83 -12.22 C 15.69 -15.82 C 17.12 -13.41 C 14.98 -14.62 C 14.72 -9.74 C 17.83 -9.79 C 20.26 -8.88 C 17.50 -7.24 C 17.06 -8.58 C 15.63 -8.58 29 1 -2 2 19 1 3 25 1 4 25 1 27 5 -2 28 6 -1 7 21 2 8 22 1 27 9 -1 30 10 -1 11 12 2 11 27 1 12 28 1 13 14 2 13 22 1 14 23 1 15 23 2 15 24 1 16 17 1 16 28 1 17 30 1 18 26 1 18 27 1 19 24 1 20 21 1 26 20 -2 21 23 1 22 24 2 30 25 -2 26 29 1 28 29 1 29 30 1', '30 32 H 16.72 -9.52 C:56 12.87 -13.41 C:18 15.08 -11.06 C:19 13.34 -9.52 C:29 21.63 -8.58 C:22 17.50 -5.81 O 19.23 -12.22 O 14.98 -17.02 O 21.22 -9.92 O 14.35 -8.01 C:132 20.07 -7.46 C:142 18.85 -6.74 C:115 17.09 -15.82 C:125 17.80 -14.62 C:112 15.72 -13.41 C:42 16.34 -6.40 C:31 15.19 -7.24 C:45 19.27 -9.92 O 13.58 -14.62 O 17.12 -10.99 C:167 17.83 -12.22 C:151 15.69 -15.82 C:123 17.12 -13.41 C:146 14.98 -14.62 C:37 14.72 -9.74 C:71 17.83 -9.79 C:72 20.26 -8.88 C:46 17.50 -7.24 C:53 17.06 -8.58 C:86 15.63 -8.58 29 1 -2 2 19 1 3 25 1 4 25 1 27 5 -2 28 6 -1 7 21 2 8 22 1 27 9 -1 30 10 -1 11 12 2 11 27 1 12 28 1 13 14 2 13 22 1 14 23 1 15 23 2 15 24 1 16 17 1 16 28 1 17 30 1 18 26 1 18 27 1 19 24 1 20 21 1 26 20 -2 21 23 1 22 24 2 30 25 -2 26 29 1 28 29 1 29 30 1', 'C23H32O6', 404.25, 'C', 'jan08_701_3', 4884, '', '', '1', 55, NULL, NULL),
(19477, '', '4β, 9α-Dihydroxy-6α-benzoyl-dauc-7-ene', 'Terpenoids', 'Sesquiterpenoids', 'Daucanes', '[H][C@@:5]23[C@@H:6](O[C:101](=O)[c:102]1[cH:107][cH:106][cH:105][cH:104][cH:103]1)[CH:7]=[C:8]([CH3:14])[C@@H:9](O)[CH2:10][C@@:1]2([CH3:15])[CH2:2][CH2:3][C@@:4]3(O)[CH:11]([CH3:12])[CH3:13]', '[H][C@@]23[C@@H](OC(=O)c1ccccc1)C=C(C)[C@@H](O)C[C@@]2(C)CC[C@@]3(O)C(C)C', '[H][C@@:55]23[C@@H:74](O[C:167](=O)[c:131]1[cH:130][cH:129][cH:133][cH:129][cH:130]1)[CH:126]=[C:139]([CH3:24])[C@@H:70](O)[CH2:51][C@@:43]2([CH3:19])[CH2:42][CH2:32][C@@:87]3(O)[CH:37]([CH3:19])[CH3:18]', '27 29 H 16.50 -10.14 C:14 21.38 -9.93 C:12 13.12 -10.14 C:13 14.86 -11.68 C:15 17.28 -6.43 O 19.01 -12.84 O 21.01 -7.29 O 14.13 -8.63 C:7 19.05 -10.54 C:105 15.47 -16.44 C:106 16.87 -16.44 C:104 14.76 -15.24 C:107 17.58 -15.24 C:103 15.50 -14.03 C:2 16.12 -7.02 C:3 14.97 -7.86 C:10 18.63 -7.36 O 16.90 -11.61 C:8 20.04 -9.50 C:101 17.61 -12.84 C:102 16.90 -14.03 C:11 14.50 -10.36 C:9 19.85 -8.08 C:6 17.61 -10.41 C:1 17.28 -7.86 C:5 16.84 -9.20 C:4 15.41 -9.20 26 1 -2 2 19 1 3 22 1 4 22 1 25 5 -1 6 20 2 23 7 -2 27 8 -1 9 19 2 9 24 1 10 11 1 10 12 2 11 13 2 12 14 1 13 21 1 14 21 2 15 16 1 15 25 1 16 27 1 17 23 1 17 25 1 18 20 1 24 18 -2 19 23 1 20 21 1 27 22 -2 24 26 1 25 26 1 26 27 1', '27 29 H 16.50 -10.14 C 21.38 -9.93 C 13.12 -10.14 C 14.86 -11.68 C 17.28 -6.43 O 19.01 -12.84 O 21.01 -7.29 O 14.13 -8.63 C 19.05 -10.54 C 15.47 -16.44 C 16.87 -16.44 C 14.76 -15.24 C 17.58 -15.24 C 15.50 -14.03 C 16.12 -7.02 C 14.97 -7.86 C 18.63 -7.36 O 16.90 -11.61 C 20.04 -9.50 C 17.61 -12.84 C 16.90 -14.03 C 14.50 -10.36 C 19.85 -8.08 C 17.61 -10.41 C 17.28 -7.86 C 16.84 -9.20 C 15.41 -9.20 26 1 -2 2 19 1 3 22 1 4 22 1 25 5 -1 6 20 2 23 7 -2 27 8 -1 9 19 2 9 24 1 10 11 1 10 12 2 11 13 2 12 14 1 13 21 1 14 21 2 15 16 1 15 25 1 16 27 1 17 23 1 17 25 1 18 20 1 24 18 -2 19 23 1 20 21 1 27 22 -2 24 26 1 25 26 1 26 27 1', '27 29 H 16.50 -10.14 C:24 21.38 -9.93 C:19 13.12 -10.14 C:18 14.86 -11.68 C:19 17.28 -6.43 O 19.01 -12.84 O 21.01 -7.29 O 14.13 -8.63 C:126 19.05 -10.54 C:133 15.47 -16.44 C:129 16.87 -16.44 C:129 14.76 -15.24 C:130 17.58 -15.24 C:130 15.50 -14.03 C:42 16.12 -7.02 C:32 14.97 -7.86 C:51 18.63 -7.36 O 16.90 -11.61 C:139 20.04 -9.50 C:167 17.61 -12.84 C:131 16.90 -14.03 C:37 14.50 -10.36 C:70 19.85 -8.08 C:74 17.61 -10.41 C:43 17.28 -7.86 C:55 16.84 -9.20 C:87 15.41 -9.20 26 1 -2 2 19 1 3 22 1 4 22 1 25 5 -1 6 20 2 23 7 -2 27 8 -1 9 19 2 9 24 1 10 11 1 10 12 2 11 13 2 12 14 1 13 21 1 14 21 2 15 16 1 15 25 1 16 27 1 17 23 1 17 25 1 18 20 1 24 18 -2 19 23 1 20 21 1 27 22 -2 24 26 1 25 26 1 26 27 1', 'C22H30O4', 358.241, 'C', 'jan08_701_4', 4884, '', '', '1', 55, NULL, NULL),
(19478, 'Oligandrumin A', '', 'Terpenoids', 'Sesquiterpenoids', 'Merrillianins', '[CH3:14002][C:14001](=O)O[CH2:14][C@:5]2([CH3:13])[C@H:6]([CH3:12])O[C:7](=O)[CH2:8][C@:9]13[CH2:10][C:11](=O)O[C@@:1]1([CH3:15])[CH2:2][CH2:3][C@:4]23O', 'CC(=O)OC[C@]2(C)[C@H](C)OC(=O)C[C@]13CC(=O)O[C@@]1(C)CC[C@]23O', '[CH3:22][C:171](=O)O[CH2:66][C@:48]2([CH3:19])[C@H:80]([CH3:17])O[C:173](=O)[CH2:36][C@:57]13[CH2:40][C:175](=O)O[C@@:97]1([CH3:25])[CH2:36][CH2:36][C@:86]23O', '24 26 C:14002 21.77 -8.46 C:12 19.70 -10.34 C:15 12.75 -12.27 C:13 16.76 -9.15 O 19.82 -7.03 O 18.12 -14.92 O 14.82 -15.85 O 16.42 -9.61 C:2 13.71 -10.93 C:3 14.82 -10.10 C:14 18.15 -9.30 C:8 16.45 -13.45 C:10 15.81 -13.62 O 19.55 -9.45 O 18.74 -12.56 O 13.71 -13.62 C:14001 20.38 -8.31 C:7 17.75 -13.57 C:11 14.82 -14.45 C:6 18.55 -11.14 C:1 14.15 -12.27 C:5 17.33 -10.43 C:4 15.98 -10.93 C:9 15.54 -12.27 1 17 1 20 2 -2 21 3 -2 22 4 -1 5 17 2 6 18 2 7 19 2 23 8 -1 9 10 1 9 21 1 10 23 1 11 14 1 22 11 -2 12 18 1 12 24 1 13 19 1 24 13 -1 14 17 1 15 18 1 15 20 1 16 19 1 21 16 -1 20 22 1 21 24 1 22 23 1 23 24 1', '24 26 C 21.77 -8.46 C 19.70 -10.34 C 12.75 -12.27 C 16.76 -9.15 O 19.82 -7.03 O 18.12 -14.92 O 14.82 -15.85 O 16.42 -9.61 C 13.71 -10.93 C 14.82 -10.10 C 18.15 -9.30 C 16.45 -13.45 C 15.81 -13.62 O 19.55 -9.45 O 18.74 -12.56 O 13.71 -13.62 C 20.38 -8.31 C 17.75 -13.57 C 14.82 -14.45 C 18.55 -11.14 C 14.15 -12.27 C 17.33 -10.43 C 15.98 -10.93 C 15.54 -12.27 1 17 1 20 2 -2 21 3 -2 22 4 -1 5 17 2 6 18 2 7 19 2 23 8 -1 9 10 1 9 21 1 10 23 1 11 14 1 22 11 -2 12 18 1 12 24 1 13 19 1 24 13 -1 14 17 1 15 18 1 15 20 1 16 19 1 21 16 -1 20 22 1 21 24 1 22 23 1 23 24 1', '24 26 C:22 21.77 -8.46 C:17 19.70 -10.34 C:25 12.75 -12.27 C:19 16.76 -9.15 O 19.82 -7.03 O 18.12 -14.92 O 14.82 -15.85 O 16.42 -9.61 C:36 13.71 -10.93 C:36 14.82 -10.10 C:66 18.15 -9.30 C:36 16.45 -13.45 C:40 15.81 -13.62 O 19.55 -9.45 O 18.74 -12.56 O 13.71 -13.62 C:171 20.38 -8.31 C:173 17.75 -13.57 C:175 14.82 -14.45 C:80 18.55 -11.14 C:97 14.15 -12.27 C:48 17.33 -10.43 C:86 15.98 -10.93 C:57 15.54 -12.27 1 17 1 20 2 -2 21 3 -2 22 4 -1 5 17 2 6 18 2 7 19 2 23 8 -1 9 10 1 9 21 1 10 23 1 11 14 1 22 11 -2 12 18 1 12 24 1 13 19 1 24 13 -1 14 17 1 15 18 1 15 20 1 16 19 1 21 16 -1 20 22 1 21 24 1 22 23 1 23 24 1', 'C17H24O7', 340.178, 'P', 'np09_238_1', 4885, '', '', '1', 55, NULL, NULL),
(19479, 'Oligandrumin B', '', 'Terpenoids', 'Sesquiterpenoids', 'Merrillianins', '[CH3:14002][C:14001](=O)O[CH:6]([CH3:12])[C@@:5]2([CH3:13])[CH2:14]O[C:7](=O)[CH2:8][C@:9]13[CH2:10][C:11](=O)O[C@@:1]1([CH3:15])[CH2:2][CH2:3][C@:4]23O', 'CC(=O)OC(C)[C@@]2(C)COC(=O)C[C@]13CC(=O)O[C@@]1(C)CC[C@]23O', '[CH3:22][C:172](=O)O[CH:73]([CH3:19])[C@@:50]2([CH3:16])[CH2:71]O[C:176](=O)[CH2:38][C@:56]13[CH2:38][C:178](=O)O[C@@:99]1([CH3:25])[CH2:36][CH2:34][C@:88]23O', '24 26 C:14002 21.78 -8.47 C:12 17.58 -8.03 C:15 12.75 -12.27 C:13 16.77 -9.15 O 19.83 -7.04 O 18.13 -14.92 O 14.82 -15.85 O 16.43 -9.61 C:2 13.71 -10.93 C:3 14.82 -10.10 C:14 18.56 -11.14 C:8 16.46 -13.45 C:10 15.81 -13.62 O 18.75 -12.56 O 19.56 -9.45 O 13.71 -13.62 C:14001 20.39 -8.32 C:7 17.76 -13.57 C:11 14.82 -14.45 C:6 18.16 -9.30 C:1 14.15 -12.27 C:5 17.34 -10.43 C:4 15.99 -10.93 C:9 15.54 -12.27 1 17 1 2 20 1 21 3 -2 22 4 -2 5 17 2 6 18 2 7 19 2 23 8 -1 9 10 1 9 21 1 10 23 1 11 14 1 11 22 1 12 18 1 12 24 1 13 19 1 24 13 -1 14 18 1 15 17 1 15 20 1 16 19 1 21 16 -1 22 20 -1 21 24 1 22 23 1 23 24 1', '24 26 C 21.78 -8.47 C 17.58 -8.03 C 12.75 -12.27 C 16.77 -9.15 O 19.83 -7.04 O 18.13 -14.92 O 14.82 -15.85 O 16.43 -9.61 C 13.71 -10.93 C 14.82 -10.10 C 18.56 -11.14 C 16.46 -13.45 C 15.81 -13.62 O 18.75 -12.56 O 19.56 -9.45 O 13.71 -13.62 C 20.39 -8.32 C 17.76 -13.57 C 14.82 -14.45 C 18.16 -9.30 C 14.15 -12.27 C 17.34 -10.43 C 15.99 -10.93 C 15.54 -12.27 1 17 1 2 20 1 21 3 -2 22 4 -2 5 17 2 6 18 2 7 19 2 23 8 -1 9 10 1 9 21 1 10 23 1 11 14 1 11 22 1 12 18 1 12 24 1 13 19 1 24 13 -1 14 18 1 15 17 1 15 20 1 16 19 1 21 16 -1 22 20 -1 21 24 1 22 23 1 23 24 1', '24 26 C:22 21.78 -8.47 C:19 17.58 -8.03 C:25 12.75 -12.27 C:16 16.77 -9.15 O 19.83 -7.04 O 18.13 -14.92 O 14.82 -15.85 O 16.43 -9.61 C:36 13.71 -10.93 C:34 14.82 -10.10 C:71 18.56 -11.14 C:38 16.46 -13.45 C:38 15.81 -13.62 O 18.75 -12.56 O 19.56 -9.45 O 13.71 -13.62 C:172 20.39 -8.32 C:176 17.76 -13.57 C:178 14.82 -14.45 C:73 18.16 -9.30 C:99 14.15 -12.27 C:50 17.34 -10.43 C:88 15.99 -10.93 C:56 15.54 -12.27 1 17 1 2 20 1 21 3 -2 22 4 -2 5 17 2 6 18 2 7 19 2 23 8 -1 9 10 1 9 21 1 10 23 1 11 14 1 11 22 1 12 18 1 12 24 1 13 19 1 24 13 -1 14 18 1 15 17 1 15 20 1 16 19 1 21 16 -1 22 20 -1 21 24 1 22 23 1 23 24 1', 'C17H24O7', 340.178, 'M', 'np09_238_2', 4885, '', '', '1', 55, NULL, NULL),
(19480, 'Oligandrumin C', '', 'Terpenoids', 'Sesquiterpenoids', 'Merrillianins', '[CH3:12][CH:6](O)[C@@:5]2([CH3:13])[CH2:14]O[C:7](=O)[CH2:8][C@:9]13[CH2:10][C:11](=O)O[C@@:1]1([CH3:15])[CH2:2][CH2:3][C@:4]23O', 'CC(O)[C@@]2(C)COC(=O)C[C@]13CC(=O)O[C@@]1(C)CC[C@]23O', '[CH3:21][CH:69](O)[C@@:50]2([CH3:16])[CH2:72]O[C:177](=O)[CH2:38][C@:55]13[CH2:38][C:179](=O)O[C@@:100]1([CH3:25])[CH2:36][CH2:35][C@:89]23O', '21 23 C:12 18.70 -7.53 C:15 13.87 -11.77 C:13 17.89 -8.65 O 19.25 -14.42 O 15.94 -15.35 O 20.68 -8.95 O 17.55 -9.11 C:2 14.83 -10.43 C:3 15.94 -9.60 C:14 19.68 -10.64 C:8 17.58 -12.95 C:10 16.93 -13.12 O 19.87 -12.06 O 14.83 -13.12 C:7 18.88 -13.07 C:11 15.94 -13.95 C:6 19.28 -8.80 C:1 15.27 -11.77 C:5 18.46 -9.93 C:4 17.11 -10.43 C:9 16.66 -11.77 1 17 1 18 2 -2 19 3 -2 4 15 2 5 16 2 6 17 1 20 7 -1 8 9 1 8 18 1 9 20 1 10 13 1 10 19 1 11 15 1 11 21 1 12 16 1 21 12 -1 13 15 1 14 16 1 18 14 -1 19 17 -1 18 21 1 19 20 1 20 21 1', '21 23 C 18.70 -7.53 C 13.87 -11.77 C 17.89 -8.65 O 19.25 -14.42 O 15.94 -15.35 O 20.68 -8.95 O 17.55 -9.11 C 14.83 -10.43 C 15.94 -9.60 C 19.68 -10.64 C 17.58 -12.95 C 16.93 -13.12 O 19.87 -12.06 O 14.83 -13.12 C 18.88 -13.07 C 15.94 -13.95 C 19.28 -8.80 C 15.27 -11.77 C 18.46 -9.93 C 17.11 -10.43 C 16.66 -11.77 1 17 1 18 2 -2 19 3 -2 4 15 2 5 16 2 6 17 1 20 7 -1 8 9 1 8 18 1 9 20 1 10 13 1 10 19 1 11 15 1 11 21 1 12 16 1 21 12 -1 13 15 1 14 16 1 18 14 -1 19 17 -1 18 21 1 19 20 1 20 21 1', '21 23 C:21 18.70 -7.53 C:25 13.87 -11.77 C:16 17.89 -8.65 O 19.25 -14.42 O 15.94 -15.35 O 20.68 -8.95 O 17.55 -9.11 C:36 14.83 -10.43 C:35 15.94 -9.60 C:72 19.68 -10.64 C:38 17.58 -12.95 C:38 16.93 -13.12 O 19.87 -12.06 O 14.83 -13.12 C:177 18.88 -13.07 C:179 15.94 -13.95 C:69 19.28 -8.80 C:100 15.27 -11.77 C:50 18.46 -9.93 C:89 17.11 -10.43 C:55 16.66 -11.77 1 17 1 18 2 -2 19 3 -2 4 15 2 5 16 2 6 17 1 20 7 -1 8 9 1 8 18 1 9 20 1 10 13 1 10 19 1 11 15 1 11 21 1 12 16 1 21 12 -1 13 15 1 14 16 1 18 14 -1 19 17 -1 18 21 1 19 20 1 20 21 1', 'C15H22O6', 298.157, 'M', 'np09_238_3', 4885, '', '', '1', 55, NULL, NULL),
(19481, 'Oligandrumin D', '', 'Terpenoids', 'Sesquiterpenoids', 'Merrillianins', '[CH3:12][C:6](=O)[C@@:5]2([CH3:13])[CH2:14]O[C:7](=O)[CH2:8][C@:9]13[CH2:10][C:11](=O)O[C@@:1]1([CH3:15])[CH2:2][CH2:3][C@:4]23O', 'CC(=O)[C@@]2(C)COC(=O)C[C@]13CC(=O)O[C@@]1(C)CC[C@]23O', '[CH3:29][C:215](=O)[C@@:58]2([CH3:20])[CH2:70]O[C:174](=O)[CH2:37][C@:56]13[CH2:37][C:178](=O)O[C@@:99]1([CH3:25])[CH2:35][CH2:34][C@:89]23O', '21 23 C:12 18.70 -7.53 C:15 13.87 -11.77 C:13 17.89 -8.65 O 20.68 -8.95 O 19.25 -14.42 O 15.94 -15.35 O 17.55 -9.11 C:2 14.83 -10.43 C:3 15.94 -9.60 C:14 19.68 -10.64 C:8 17.58 -12.95 C:10 16.93 -13.12 O 19.87 -12.06 O 14.83 -13.12 C:6 19.28 -8.80 C:7 18.88 -13.07 C:11 15.94 -13.95 C:1 15.27 -11.77 C:5 18.46 -9.93 C:4 17.11 -10.43 C:9 16.66 -11.77 1 15 1 18 2 -2 19 3 -2 4 15 2 5 16 2 6 17 2 20 7 -1 8 9 1 8 18 1 9 20 1 10 13 1 10 19 1 11 16 1 11 21 1 12 17 1 21 12 -1 13 16 1 14 17 1 18 14 -1 19 15 -1 18 21 1 19 20 1 20 21 1', '21 23 C 18.70 -7.53 C 13.87 -11.77 C 17.89 -8.65 O 20.68 -8.95 O 19.25 -14.42 O 15.94 -15.35 O 17.55 -9.11 C 14.83 -10.43 C 15.94 -9.60 C 19.68 -10.64 C 17.58 -12.95 C 16.93 -13.12 O 19.87 -12.06 O 14.83 -13.12 C 19.28 -8.80 C 18.88 -13.07 C 15.94 -13.95 C 15.27 -11.77 C 18.46 -9.93 C 17.11 -10.43 C 16.66 -11.77 1 15 1 18 2 -2 19 3 -2 4 15 2 5 16 2 6 17 2 20 7 -1 8 9 1 8 18 1 9 20 1 10 13 1 10 19 1 11 16 1 11 21 1 12 17 1 21 12 -1 13 16 1 14 17 1 18 14 -1 19 15 -1 18 21 1 19 20 1 20 21 1', '21 23 C:29 18.70 -7.53 C:25 13.87 -11.77 C:20 17.89 -8.65 O 20.68 -8.95 O 19.25 -14.42 O 15.94 -15.35 O 17.55 -9.11 C:35 14.83 -10.43 C:34 15.94 -9.60 C:70 19.68 -10.64 C:37 17.58 -12.95 C:37 16.93 -13.12 O 19.87 -12.06 O 14.83 -13.12 C:215 19.28 -8.80 C:174 18.88 -13.07 C:178 15.94 -13.95 C:99 15.27 -11.77 C:58 18.46 -9.93 C:89 17.11 -10.43 C:56 16.66 -11.77 1 15 1 18 2 -2 19 3 -2 4 15 2 5 16 2 6 17 2 20 7 -1 8 9 1 8 18 1 9 20 1 10 13 1 10 19 1 11 16 1 11 21 1 12 17 1 21 12 -1 13 16 1 14 17 1 18 14 -1 19 15 -1 18 21 1 19 20 1 20 21 1', 'C15H20O6', 296.157, 'M', 'np09_238_4', 4885, '', '', '1', 55, NULL, NULL),
(19482, 'Veranisatin D', '', 'Terpenoids', 'Sesquiterpenoids', 'Prezizaanes', '[CH3:12001]O[CH2:12][C@:6]2(O)[C@H:7]4[CH2:8][C@:9]1([C@H:1]([CH3:15])[CH2:2][C@@H:3](O)[C@:4]1(O)[C@:5]23[CH2:14]O[C:13]3=O)[C@@H:10](O)[C:11](=O)O4', 'COC[C@]2(O)[C@H]4C[C@]1([C@H](C)C[C@@H](O)[C@]1(O)[C@]23COC3=O)[C@@H](O)C(=O)O4', '[CH3:60]O[CH2:75][C@:78]2(O)[C@H:79]4[CH2:27][C@:51]1([C@H:38]([CH3:13])[CH2:42][C@@H:71](O)[C@:85]1(O)[C@:62]23[CH2:64]O[C:168]3=O)[C@@H:70](O)[C:174](=O)O4', '25 28 C:12001 21.22 -14.49 C:15 13.68 -9.43 O 16.67 -7.60 O 19.08 -14.26 O 13.68 -14.33 O 14.37 -8.68 O 19.12 -11.89 O 15.45 -13.62 C:12 19.12 -13.28 C:14 15.68 -14.26 C:2 13.30 -11.89 C:8 16.67 -10.48 O 20.52 -13.28 O 16.67 -15.26 O 17.90 -9.58 C:11 16.67 -9.00 C:13 17.67 -14.26 C:1 14.12 -10.75 C:3 14.12 -13.01 C:10 15.45 -9.58 C:7 17.90 -11.18 C:6 17.90 -12.58 C:4 15.45 -12.58 C:5 16.67 -13.28 C:9 15.45 -11.18 1 13 1 18 2 -1 3 16 2 4 17 2 19 5 -2 20 6 -1 22 7 -2 23 8 -2 9 13 1 22 9 -1 10 14 1 24 10 -1 11 18 1 11 19 1 12 21 1 12 25 1 14 17 1 15 16 1 21 15 -1 16 20 1 24 17 -2 18 25 1 19 23 1 25 20 -1 21 22 1 22 24 1 23 24 1 23 25 1', '25 28 C 21.22 -14.49 C 13.68 -9.43 O 16.67 -7.60 O 19.08 -14.26 O 13.68 -14.33 O 14.37 -8.68 O 19.12 -11.89 O 15.45 -13.62 C 19.12 -13.28 C 15.68 -14.26 C 13.30 -11.89 C 16.67 -10.48 O 20.52 -13.28 O 16.67 -15.26 O 17.90 -9.58 C 16.67 -9.00 C 17.67 -14.26 C 14.12 -10.75 C 14.12 -13.01 C 15.45 -9.58 C 17.90 -11.18 C 17.90 -12.58 C 15.45 -12.58 C 16.67 -13.28 C 15.45 -11.18 1 13 1 18 2 -1 3 16 2 4 17 2 19 5 -2 20 6 -1 22 7 -2 23 8 -2 9 13 1 22 9 -1 10 14 1 24 10 -1 11 18 1 11 19 1 12 21 1 12 25 1 14 17 1 15 16 1 21 15 -1 16 20 1 24 17 -2 18 25 1 19 23 1 25 20 -1 21 22 1 22 24 1 23 24 1 23 25 1', '25 28 C:60 21.22 -14.49 C:13 13.68 -9.43 O 16.67 -7.60 O 19.08 -14.26 O 13.68 -14.33 O 14.37 -8.68 O 19.12 -11.89 O 15.45 -13.62 C:75 19.12 -13.28 C:64 15.68 -14.26 C:42 13.30 -11.89 C:27 16.67 -10.48 O 20.52 -13.28 O 16.67 -15.26 O 17.90 -9.58 C:174 16.67 -9.00 C:168 17.67 -14.26 C:38 14.12 -10.75 C:71 14.12 -13.01 C:70 15.45 -9.58 C:79 17.90 -11.18 C:78 17.90 -12.58 C:85 15.45 -12.58 C:62 16.67 -13.28 C:51 15.45 -11.18 1 13 1 18 2 -1 3 16 2 4 17 2 19 5 -2 20 6 -1 22 7 -2 23 8 -2 9 13 1 22 9 -1 10 14 1 24 10 -1 11 18 1 11 19 1 12 21 1 12 25 1 14 17 1 15 16 1 21 15 -1 16 20 1 24 17 -2 18 25 1 19 23 1 25 20 -1 21 22 1 22 24 1 23 24 1 23 25 1', 'C16H22O9', 358.166, 'M', 'np09_238_5', 4885, '', '', '1', 55, NULL, NULL),
(19483, 'Veranisatin E', '', 'Terpenoids', 'Sesquiterpenoids', 'Prezizaanes', '[CH3:12001]O[C:12](=O)[C@:6]2(O)[C@H:7]4[CH2:8][C@:9]1([C@H:1]([CH3:15])[C@@H:2](O)[CH2:3][C@:4]1(O)[C@:5]23[CH2:14]O[C:13]3=O)[C@@H:10](O)[C:11](=O)O4', 'COC(=O)[C@]2(O)[C@H]4C[C@]1([C@H](C)[C@@H](O)C[C@]1(O)[C@]23COC3=O)[C@@H](O)C(=O)O4', '[CH3:53]O[C:169](=O)[C@:80]2(O)[C@H:78]4[CH2:27][C@:52]1([C@H:49]([CH3:11])[C@@H:78](O)[CH2:43][C@:85]1(O)[C@:63]23[CH2:65]O[C:168]3=O)[C@@H:70](O)[C:174](=O)O4', '26 29 C:12001 21.90 -14.50 C:15 14.36 -9.43 O 17.35 -7.60 O 20.80 -12.30 O 19.63 -14.83 O 12.58 -11.87 O 15.06 -8.68 O 16.13 -13.62 O 19.81 -11.87 C:14 16.36 -14.26 C:3 14.81 -13.01 C:8 17.35 -10.48 O 20.50 -14.50 O 17.35 -15.27 O 18.58 -9.58 C:11 17.35 -9.00 C:12 19.81 -13.28 C:13 18.35 -14.26 C:2 13.98 -11.87 C:1 14.81 -10.75 C:10 16.13 -9.58 C:7 18.58 -11.18 C:4 16.13 -12.58 C:6 18.58 -12.58 C:5 17.35 -13.28 C:9 16.13 -11.18 1 13 1 20 2 -1 3 16 2 4 17 2 5 18 2 19 6 -2 21 7 -1 23 8 -2 24 9 -2 10 14 1 25 10 -1 11 19 1 11 23 1 12 22 1 12 26 1 13 17 1 14 18 1 15 16 1 22 15 -1 16 21 1 24 17 -1 25 18 -2 19 20 1 20 26 1 26 21 -1 22 24 1 23 25 1 23 26 1 24 25 1', '26 29 C 21.90 -14.50 C 14.36 -9.43 O 17.35 -7.60 O 20.80 -12.30 O 19.63 -14.83 O 12.58 -11.87 O 15.06 -8.68 O 16.13 -13.62 O 19.81 -11.87 C 16.36 -14.26 C 14.81 -13.01 C 17.35 -10.48 O 20.50 -14.50 O 17.35 -15.27 O 18.58 -9.58 C 17.35 -9.00 C 19.81 -13.28 C 18.35 -14.26 C 13.98 -11.87 C 14.81 -10.75 C 16.13 -9.58 C 18.58 -11.18 C 16.13 -12.58 C 18.58 -12.58 C 17.35 -13.28 C 16.13 -11.18 1 13 1 20 2 -1 3 16 2 4 17 2 5 18 2 19 6 -2 21 7 -1 23 8 -2 24 9 -2 10 14 1 25 10 -1 11 19 1 11 23 1 12 22 1 12 26 1 13 17 1 14 18 1 15 16 1 22 15 -1 16 21 1 24 17 -1 25 18 -2 19 20 1 20 26 1 26 21 -1 22 24 1 23 25 1 23 26 1 24 25 1', '26 29 C:53 21.90 -14.50 C:11 14.36 -9.43 O 17.35 -7.60 O 20.80 -12.30 O 19.63 -14.83 O 12.58 -11.87 O 15.06 -8.68 O 16.13 -13.62 O 19.81 -11.87 C:65 16.36 -14.26 C:43 14.81 -13.01 C:27 17.35 -10.48 O 20.50 -14.50 O 17.35 -15.27 O 18.58 -9.58 C:174 17.35 -9.00 C:169 19.81 -13.28 C:168 18.35 -14.26 C:78 13.98 -11.87 C:49 14.81 -10.75 C:70 16.13 -9.58 C:78 18.58 -11.18 C:85 16.13 -12.58 C:80 18.58 -12.58 C:63 17.35 -13.28 C:52 16.13 -11.18 1 13 1 20 2 -1 3 16 2 4 17 2 5 18 2 19 6 -2 21 7 -1 23 8 -2 24 9 -2 10 14 1 25 10 -1 11 19 1 11 23 1 12 22 1 12 26 1 13 17 1 14 18 1 15 16 1 22 15 -1 16 21 1 24 17 -1 25 18 -2 19 20 1 20 26 1 26 21 -1 22 24 1 23 25 1 23 26 1 24 25 1', 'C16H20O10', 372.165, 'A', 'np09_238_6', 4885, '', '', '1', 55, NULL, NULL),
(19484, 'Oligandrumin E', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[H][C@@:101]23O[C@@H:8]([CH3:9])[C@H:7]([c:1]1[cH:2][cH:3][c:4](O[CH3:4001])[cH:5][cH:6]1)O[C@@:102]2([H])[C@@H:103](O)[C@H:104](O)[C@@H:105]([CH2:106]O)O3', '[H][C@@]23O[C@@H](C)[C@H](c1ccc(OC)cc1)O[C@@]2([H])[C@@H](O)[C@H](O)[C@@H](CO)O3', '[H][C@@:99]23O[C@@H:77]([CH3:17])[C@H:84]([c:131]1[cH:130][cH:114][c:160](O[CH3:55])[cH:114][cH:130]1)O[C@@:81]2([H])[C@@H:75](O)[C@H:72](O)[C@@H:80]([CH2:63]O)O3', '25 27 H 19.68 -10.40 H 18.44 -11.73 C:4001 11.06 -15.00 C:9 18.44 -15.00 O 23.42 -9.27 O 19.68 -7.12 O 17.21 -8.55 C:3 14.71 -15.72 C:5 13.48 -13.57 C:2 15.95 -15.00 C:6 14.71 -12.85 C:106 22.18 -8.55 O 12.27 -15.70 O 19.68 -12.85 O 20.93 -10.70 O 17.21 -11.42 C:4 13.48 -15.00 C:1 15.95 -13.57 C:8 18.44 -13.57 C:104 19.68 -8.55 C:103 18.44 -9.27 C:105 20.93 -9.27 C:7 17.21 -12.85 C:101 19.68 -11.42 C:102 18.44 -10.70 24 1 -1 25 2 -2 3 13 1 19 4 -1 5 12 1 20 6 -2 21 7 -1 8 10 2 8 17 1 9 11 1 9 17 2 10 18 1 11 18 2 22 12 -1 13 17 1 14 19 1 14 24 1 15 22 1 15 24 1 23 16 -2 16 25 1 18 23 1 19 23 1 20 21 1 20 22 1 21 25 1 24 25 1', '25 27 H 19.68 -10.40 H 18.44 -11.73 C 11.06 -15.00 C 18.44 -15.00 O 23.42 -9.27 O 19.68 -7.12 O 17.21 -8.55 C 14.71 -15.72 C 13.48 -13.57 C 15.95 -15.00 C 14.71 -12.85 C 22.18 -8.55 O 12.27 -15.70 O 19.68 -12.85 O 20.93 -10.70 O 17.21 -11.42 C 13.48 -15.00 C 15.95 -13.57 C 18.44 -13.57 C 19.68 -8.55 C 18.44 -9.27 C 20.93 -9.27 C 17.21 -12.85 C 19.68 -11.42 C 18.44 -10.70 24 1 -1 25 2 -2 3 13 1 19 4 -1 5 12 1 20 6 -2 21 7 -1 8 10 2 8 17 1 9 11 1 9 17 2 10 18 1 11 18 2 22 12 -1 13 17 1 14 19 1 14 24 1 15 22 1 15 24 1 23 16 -2 16 25 1 18 23 1 19 23 1 20 21 1 20 22 1 21 25 1 24 25 1', '25 27 H 19.68 -10.40 H 18.44 -11.73 C:55 11.06 -15.00 C:17 18.44 -15.00 O 23.42 -9.27 O 19.68 -7.12 O 17.21 -8.55 C:114 14.71 -15.72 C:114 13.48 -13.57 C:130 15.95 -15.00 C:130 14.71 -12.85 C:63 22.18 -8.55 O 12.27 -15.70 O 19.68 -12.85 O 20.93 -10.70 O 17.21 -11.42 C:160 13.48 -15.00 C:131 15.95 -13.57 C:77 18.44 -13.57 C:72 19.68 -8.55 C:75 18.44 -9.27 C:80 20.93 -9.27 C:84 17.21 -12.85 C:99 19.68 -11.42 C:81 18.44 -10.70 24 1 -1 25 2 -2 3 13 1 19 4 -1 5 12 1 20 6 -2 21 7 -1 8 10 2 8 17 1 9 11 1 9 17 2 10 18 1 11 18 2 22 12 -1 13 17 1 14 19 1 14 24 1 15 22 1 15 24 1 23 16 -2 16 25 1 18 23 1 19 23 1 20 21 1 20 22 1 21 25 1 24 25 1', 'C16H22O7', 326.183, 'P', 'np09_238_7', 4885, '', '', '1', 55, NULL, NULL),
(19485, 'Schisanwilsonene A', '', 'Terpenoids', 'Sesquiterpenoids', 'Daucanes', '[H][C@:5]12[CH2:6][CH:7]=[C:8]([CH2:14]O)[CH2:9][CH2:10][C@:1]1([CH3:15])[CH2:2][CH2:3][C@H:4]2[C:11]([CH3:13])([CH3:12])O', '[H][C@]12CC=C(CO)CC[C@]1(C)CC[C@H]2C(C)(C)O', '[H][C@:50]12[CH2:27][CH:128]=[C:141]([CH2:71]O)[CH2:26][CH2:41][C@:45]1([CH3:18])[CH2:42][CH2:27][C@H:53]2[C:74]([CH3:33])([CH3:27])O', '18 19 H 16.36 -12.55 C:13 14.73 -14.07 C:12 12.99 -12.53 C:15 17.14 -8.83 O 21.55 -13.70 O 13.50 -13.85 C:7 18.91 -12.93 C:14 21.26 -12.33 C:6 17.49 -12.80 C:9 19.71 -10.48 C:3 14.84 -10.26 C:10 18.49 -9.75 C:2 15.98 -9.41 C:8 19.90 -11.89 C:4 15.28 -11.60 C:11 14.37 -12.75 C:1 17.14 -10.26 C:5 16.70 -11.60 18 1 -1 2 16 1 3 16 1 17 4 -2 5 8 1 6 16 1 7 9 1 7 14 2 8 14 1 9 18 1 10 12 1 10 14 1 11 13 1 11 15 1 12 17 1 13 17 1 15 16 -2 15 18 1 17 18 1', '18 19 H 16.36 -12.55 C 14.73 -14.07 C 12.99 -12.53 C 17.14 -8.83 O 21.55 -13.70 O 13.50 -13.85 C 18.91 -12.93 C 21.26 -12.33 C 17.49 -12.80 C 19.71 -10.48 C 14.84 -10.26 C 18.49 -9.75 C 15.98 -9.41 C 19.90 -11.89 C 15.28 -11.60 C 14.37 -12.75 C 17.14 -10.26 C 16.70 -11.60 18 1 -1 2 16 1 3 16 1 17 4 -2 5 8 1 6 16 1 7 9 1 7 14 2 8 14 1 9 18 1 10 12 1 10 14 1 11 13 1 11 15 1 12 17 1 13 17 1 15 16 -2 15 18 1 17 18 1', '18 19 H 16.36 -12.55 C:33 14.73 -14.07 C:27 12.99 -12.53 C:18 17.14 -8.83 O 21.55 -13.70 O 13.50 -13.85 C:128 18.91 -12.93 C:71 21.26 -12.33 C:27 17.49 -12.80 C:26 19.71 -10.48 C:27 14.84 -10.26 C:41 18.49 -9.75 C:42 15.98 -9.41 C:141 19.90 -11.89 C:53 15.28 -11.60 C:74 14.37 -12.75 C:45 17.14 -10.26 C:50 16.70 -11.60 18 1 -1 2 16 1 3 16 1 17 4 -2 5 8 1 6 16 1 7 9 1 7 14 2 8 14 1 9 18 1 10 12 1 10 14 1 11 13 1 11 15 1 12 17 1 13 17 1 15 16 -2 15 18 1 17 18 1', 'C15H26O2', 238.167, 'C', 'np09_676_1', 4886, '', '', '1', 55, NULL, NULL),
(19486, 'Schisanwilsonene B', '', 'Terpenoids', 'Sesquiterpenoids', 'Daucanes', '[H][C@:5]12[CH2:6][CH:7]=[C:8]([CH2:14]O[C:14001]([CH3:14002])=O)[CH2:9][CH2:10][C@:1]1([CH3:15])[CH2:2][CH2:3][C@H:4]2[C:11]([CH3:12])([CH3:13])O', '[H][C@]12CC=C(COC(C)=O)CC[C@]1(C)CC[C@H]2C(C)(C)O', '[H][C@:50]12[CH2:27][CH:131]=[C:136]([CH2:72]O[C:171]([CH3:21])=O)[CH2:26][CH2:41][C@:45]1([CH3:18])[CH2:42][CH2:27][C@H:53]2[C:74]([CH3:27])([CH3:33])O', '21 22 H 15.16 -11.77 C:14002 21.99 -14.74 C:12 11.78 -11.77 C:13 13.53 -13.31 C:15 15.94 -8.07 O 22.74 -12.44 O 12.29 -13.09 C:7 17.72 -12.17 C:9 18.52 -9.72 C:3 13.64 -9.50 C:6 16.30 -12.04 C:14 20.07 -11.57 C:10 17.30 -8.99 C:2 14.78 -8.65 O 20.36 -12.94 C:14001 21.70 -13.37 C:8 18.71 -11.13 C:4 14.08 -10.84 C:11 13.17 -11.99 C:1 15.94 -9.50 C:5 15.50 -10.84 21 1 -1 2 16 1 3 19 1 4 19 1 20 5 -2 6 16 2 7 19 1 8 11 1 8 17 2 9 13 1 9 17 1 10 14 1 10 18 1 11 21 1 12 15 1 12 17 1 13 20 1 14 20 1 15 16 1 18 19 -2 18 21 1 20 21 1', '21 22 H 15.16 -11.77 C 21.99 -14.74 C 11.78 -11.77 C 13.53 -13.31 C 15.94 -8.07 O 22.74 -12.44 O 12.29 -13.09 C 17.72 -12.17 C 18.52 -9.72 C 13.64 -9.50 C 16.30 -12.04 C 20.07 -11.57 C 17.30 -8.99 C 14.78 -8.65 O 20.36 -12.94 C 21.70 -13.37 C 18.71 -11.13 C 14.08 -10.84 C 13.17 -11.99 C 15.94 -9.50 C 15.50 -10.84 21 1 -1 2 16 1 3 19 1 4 19 1 20 5 -2 6 16 2 7 19 1 8 11 1 8 17 2 9 13 1 9 17 1 10 14 1 10 18 1 11 21 1 12 15 1 12 17 1 13 20 1 14 20 1 15 16 1 18 19 -2 18 21 1 20 21 1', '21 22 H 15.16 -11.77 C:21 21.99 -14.74 C:27 11.78 -11.77 C:33 13.53 -13.31 C:18 15.94 -8.07 O 22.74 -12.44 O 12.29 -13.09 C:131 17.72 -12.17 C:26 18.52 -9.72 C:27 13.64 -9.50 C:27 16.30 -12.04 C:72 20.07 -11.57 C:41 17.30 -8.99 C:42 14.78 -8.65 O 20.36 -12.94 C:171 21.70 -13.37 C:136 18.71 -11.13 C:53 14.08 -10.84 C:74 13.17 -11.99 C:45 15.94 -9.50 C:50 15.50 -10.84 21 1 -1 2 16 1 3 19 1 4 19 1 20 5 -2 6 16 2 7 19 1 8 11 1 8 17 2 9 13 1 9 17 1 10 14 1 10 18 1 11 21 1 12 15 1 12 17 1 13 20 1 14 20 1 15 16 1 18 19 -2 18 21 1 20 21 1', 'C17H28O3', 280.188, 'C', 'np09_676_2', 4886, '', '', '1', 55, NULL, NULL),
(19487, 'Schisanwilsonene C', '', 'Terpenoids', 'Sesquiterpenoids', 'Daucanes', '[H][C@:5]12[CH2:6][CH:7]=[C:8]([CH:14]=O)[CH2:9][CH2:10][C@:1]1([CH3:15])[CH2:2][CH2:3][C@H:4]2[C:11]([CH3:12])([CH3:13])O', '[H][C@]12CC=C(C=O)CC[C@]1(C)CC[C@H]2C(C)(C)O', '[H][C@:49]12[CH2:28][CH:157]=[C:145]([CH:196]=O)[CH2:20][CH2:42][C@:45]1([CH3:18])[CH2:40][CH2:27][C@H:54]2[C:74]([CH3:27])([CH3:33])O', '18 19 H 16.33 -12.50 C:12 12.95 -12.50 C:13 14.70 -14.04 C:15 17.11 -8.80 O 21.53 -13.67 O 13.46 -13.82 C:14 21.24 -12.30 C:7 18.89 -12.90 C:9 19.69 -10.45 C:3 14.81 -10.23 C:6 17.47 -12.77 C:10 18.47 -9.72 C:2 15.95 -9.38 C:8 19.88 -11.86 C:4 15.25 -11.57 C:11 14.34 -12.72 C:5 16.67 -11.57 C:1 17.11 -10.23 17 1 -1 2 16 1 3 16 1 18 4 -2 5 7 2 6 16 1 7 14 1 8 11 1 8 14 2 9 12 1 9 14 1 10 13 1 10 15 1 11 17 1 12 18 1 13 18 1 15 16 -2 15 17 1 17 18 1', '18 19 H 16.33 -12.50 C 12.95 -12.50 C 14.70 -14.04 C 17.11 -8.80 O 21.53 -13.67 O 13.46 -13.82 C 21.24 -12.30 C 18.89 -12.90 C 19.69 -10.45 C 14.81 -10.23 C 17.47 -12.77 C 18.47 -9.72 C 15.95 -9.38 C 19.88 -11.86 C 15.25 -11.57 C 14.34 -12.72 C 16.67 -11.57 C 17.11 -10.23 17 1 -1 2 16 1 3 16 1 18 4 -2 5 7 2 6 16 1 7 14 1 8 11 1 8 14 2 9 12 1 9 14 1 10 13 1 10 15 1 11 17 1 12 18 1 13 18 1 15 16 -2 15 17 1 17 18 1', '18 19 H 16.33 -12.50 C:27 12.95 -12.50 C:33 14.70 -14.04 C:18 17.11 -8.80 O 21.53 -13.67 O 13.46 -13.82 C:196 21.24 -12.30 C:157 18.89 -12.90 C:20 19.69 -10.45 C:27 14.81 -10.23 C:28 17.47 -12.77 C:42 18.47 -9.72 C:40 15.95 -9.38 C:145 19.88 -11.86 C:54 15.25 -11.57 C:74 14.34 -12.72 C:49 16.67 -11.57 C:45 17.11 -10.23 17 1 -1 2 16 1 3 16 1 18 4 -2 5 7 2 6 16 1 7 14 1 8 11 1 8 14 2 9 12 1 9 14 1 10 13 1 10 15 1 11 17 1 12 18 1 13 18 1 15 16 -2 15 17 1 17 18 1', 'C15H24O2', 236.167, 'C', 'np09_676_3', 4886, '', '', '1', 55, NULL, NULL),
(19488, 'Illioliganone A', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH2:9]=[CH:8][CH2:7][C:1]1=[CH:2][C@:3]2(O)[CH2:101][C@@H:102](O)[C@@:103]([CH3:105])([CH3:104])[C@@H:5]([C:6]1=O)[C:4]2=O', 'C=CCC1=C[C@]2(O)C[C@@H](O)[C@@](C)(C)[C@@H](C1=O)C2=O', '[CH2:118]=[CH:136][CH2:33][C:140]1=[CH:149][C@:78]2(O)[CH2:42][C@@H:71](O)[C@@:44]([CH3:19])([CH3:25])[C@@H:74]([C:195]1=O)[C:204]2=O', '18 19 C:9 21.69 -10.03 C:105 12.82 -11.68 C:104 13.37 -10.39 O 16.91 -8.66 O 14.87 -12.62 O 13.00 -13.60 O 16.91 -14.19 C:8 20.51 -10.73 C:2 18.10 -12.12 C:7 19.31 -10.03 C:101 15.43 -13.63 C:6 16.91 -10.03 C:4 15.72 -12.12 C:1 18.10 -10.73 C:102 14.21 -12.93 C:5 15.72 -10.73 C:103 14.21 -11.51 C:3 16.91 -12.79 1 8 2 17 2 -2 17 3 -1 4 12 2 5 13 2 15 6 -1 18 7 -1 8 10 1 9 14 2 9 18 1 10 14 1 11 15 1 11 18 1 12 14 1 12 16 1 16 13 -1 13 18 1 15 17 1 16 17 1', '18 19 C 21.69 -10.03 C 12.82 -11.68 C 13.37 -10.39 O 16.91 -8.66 O 14.87 -12.62 O 13.00 -13.60 O 16.91 -14.19 C 20.51 -10.73 C 18.10 -12.12 C 19.31 -10.03 C 15.43 -13.63 C 16.91 -10.03 C 15.72 -12.12 C 18.10 -10.73 C 14.21 -12.93 C 15.72 -10.73 C 14.21 -11.51 C 16.91 -12.79 1 8 2 17 2 -2 17 3 -1 4 12 2 5 13 2 15 6 -1 18 7 -1 8 10 1 9 14 2 9 18 1 10 14 1 11 15 1 11 18 1 12 14 1 12 16 1 16 13 -1 13 18 1 15 17 1 16 17 1', '18 19 C:118 21.69 -10.03 C:19 12.82 -11.68 C:25 13.37 -10.39 O 16.91 -8.66 O 14.87 -12.62 O 13.00 -13.60 O 16.91 -14.19 C:136 20.51 -10.73 C:149 18.10 -12.12 C:33 19.31 -10.03 C:42 15.43 -13.63 C:195 16.91 -10.03 C:204 15.72 -12.12 C:140 18.10 -10.73 C:71 14.21 -12.93 C:74 15.72 -10.73 C:44 14.21 -11.51 C:78 16.91 -12.79 1 8 2 17 2 -2 17 3 -1 4 12 2 5 13 2 15 6 -1 18 7 -1 8 10 1 9 14 2 9 18 1 10 14 1 11 15 1 11 18 1 12 14 1 12 16 1 16 13 -1 13 18 1 15 17 1 16 17 1', 'C14H18O4', 250.147, 'A', 'np09_1017_1', 4887, '', '', '1', 55, NULL, NULL),
(19489, 'Illioliganone B', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH2:9]=[CH:8][CH2:7][C@@:1]12[CH:6]=[C:5]([CH2:5001][C@@H:5002](O)[C:5003]([CH3:5005])([CH3:5004])O)[C:4](=O)[CH:3]=[C:2]1O[CH2:1001]O2', 'C=CC[C@@]12C=C(C[C@@H](O)C(C)(C)O)C(=O)C=C1OCO2', '[CH2:121]=[CH:132][CH2:41][C@@:82]12[CH:137]=[C:139]([CH2:33][C@@H:78](O)[C:73]([CH3:25])([CH3:26])O)[C:188](=O)[CH:98]=[C:175]1O[CH2:99]O2', '20 21 C:9 21.01 -8.61 C:5005 13.72 -10.01 C:5004 12.51 -12.11 O 16.15 -14.22 O 14.93 -13.51 O 12.51 -10.71 C:8 21.01 -10.01 C:3 18.57 -14.22 C:6 18.57 -11.41 C:1001 21.94 -12.81 C:7 19.78 -10.71 C:5001 16.15 -11.41 O 21.11 -13.94 O 21.11 -11.68 C:4 17.35 -13.51 C:5 17.35 -12.11 C:2 19.78 -13.51 C:5002 14.93 -12.11 C:5003 13.72 -11.41 C:1 19.78 -12.11 1 7 2 2 19 1 3 19 1 4 15 2 18 5 -1 6 19 1 7 11 1 8 15 1 8 17 2 9 16 2 9 20 1 10 13 1 10 14 1 20 11 -2 12 16 1 12 18 1 13 17 1 14 20 1 15 16 1 17 20 1 18 19 1', '20 21 C 21.01 -8.61 C 13.72 -10.01 C 12.51 -12.11 O 16.15 -14.22 O 14.93 -13.51 O 12.51 -10.71 C 21.01 -10.01 C 18.57 -14.22 C 18.57 -11.41 C 21.94 -12.81 C 19.78 -10.71 C 16.15 -11.41 O 21.11 -13.94 O 21.11 -11.68 C 17.35 -13.51 C 17.35 -12.11 C 19.78 -13.51 C 14.93 -12.11 C 13.72 -11.41 C 19.78 -12.11 1 7 2 2 19 1 3 19 1 4 15 2 18 5 -1 6 19 1 7 11 1 8 15 1 8 17 2 9 16 2 9 20 1 10 13 1 10 14 1 20 11 -2 12 16 1 12 18 1 13 17 1 14 20 1 15 16 1 17 20 1 18 19 1', '20 21 C:121 21.01 -8.61 C:25 13.72 -10.01 C:26 12.51 -12.11 O 16.15 -14.22 O 14.93 -13.51 O 12.51 -10.71 C:132 21.01 -10.01 C:98 18.57 -14.22 C:137 18.57 -11.41 C:99 21.94 -12.81 C:41 19.78 -10.71 C:33 16.15 -11.41 O 21.11 -13.94 O 21.11 -11.68 C:188 17.35 -13.51 C:139 17.35 -12.11 C:175 19.78 -13.51 C:78 14.93 -12.11 C:73 13.72 -11.41 C:82 19.78 -12.11 1 7 2 2 19 1 3 19 1 4 15 2 18 5 -1 6 19 1 7 11 1 8 15 1 8 17 2 9 16 2 9 20 1 10 13 1 10 14 1 20 11 -2 12 16 1 12 18 1 13 17 1 14 20 1 15 16 1 17 20 1 18 19 1', 'C15H20O5', 280.158, 'A', 'np09_1017_2', 4887, '', '', '1', 55, NULL, NULL),
(19490, 'Illioliganone C', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH2:9]=[CH:8][CH2:7][C@:1]2([CH2:1001][C@@H:1002](O)[C:1003]([CH3:1005])([CH3:1004])O)[CH:6]=[C:5]1O[CH2:4001]O[C:4]1=[CH:3][C:2]2=O', 'C=CC[C@]2(C[C@@H](O)C(C)(C)O)C=C1OCOC1=CC2=O', '[CH2:118]=[CH:134][CH2:47][C@:52]2([CH2:43][C@@H:76](O)[C:73]([CH3:25])([CH3:26])O)[CH:108]=[C:145]1O[CH2:102]O[C:164]1=[CH:100][C:202]2=O', '20 21 C:9 21.36 -12.11 C:1005 17.73 -8.60 C:1004 20.16 -8.60 O 18.95 -14.88 O 20.16 -11.40 O 18.95 -7.90 C:8 20.16 -12.80 C:3 16.52 -14.92 C:6 16.52 -12.11 C:4001 13.14 -13.50 C:7 18.95 -12.11 C:1001 17.73 -11.40 O 13.97 -14.63 O 13.97 -12.37 C:2 17.73 -14.20 C:4 15.31 -14.20 C:5 15.31 -12.80 C:1002 18.95 -10.70 C:1003 18.95 -9.30 C:1 17.73 -12.80 1 7 2 2 19 1 3 19 1 4 15 2 18 5 -2 6 19 1 7 11 1 8 15 1 8 16 2 9 17 2 9 20 1 10 13 1 10 14 1 20 11 -1 12 18 1 20 12 -2 13 16 1 14 17 1 15 20 1 16 17 1 18 19 1', '20 21 C 21.36 -12.11 C 17.73 -8.60 C 20.16 -8.60 O 18.95 -14.88 O 20.16 -11.40 O 18.95 -7.90 C 20.16 -12.80 C 16.52 -14.92 C 16.52 -12.11 C 13.14 -13.50 C 18.95 -12.11 C 17.73 -11.40 O 13.97 -14.63 O 13.97 -12.37 C 17.73 -14.20 C 15.31 -14.20 C 15.31 -12.80 C 18.95 -10.70 C 18.95 -9.30 C 17.73 -12.80 1 7 2 2 19 1 3 19 1 4 15 2 18 5 -2 6 19 1 7 11 1 8 15 1 8 16 2 9 17 2 9 20 1 10 13 1 10 14 1 20 11 -1 12 18 1 20 12 -2 13 16 1 14 17 1 15 20 1 16 17 1 18 19 1', '20 21 C:118 21.36 -12.11 C:25 17.73 -8.60 C:26 20.16 -8.60 O 18.95 -14.88 O 20.16 -11.40 O 18.95 -7.90 C:134 20.16 -12.80 C:100 16.52 -14.92 C:108 16.52 -12.11 C:102 13.14 -13.50 C:47 18.95 -12.11 C:43 17.73 -11.40 O 13.97 -14.63 O 13.97 -12.37 C:202 17.73 -14.20 C:164 15.31 -14.20 C:145 15.31 -12.80 C:76 18.95 -10.70 C:73 18.95 -9.30 C:52 17.73 -12.80 1 7 2 2 19 1 3 19 1 4 15 2 18 5 -2 6 19 1 7 11 1 8 15 1 8 16 2 9 17 2 9 20 1 10 13 1 10 14 1 20 11 -1 12 18 1 20 12 -2 13 16 1 14 17 1 15 20 1 16 17 1 18 19 1', 'C15H20O5', 280.158, 'A', 'np09_1017_3', 4887, '', '', '1', 55, NULL, NULL),
(19491, 'Oligandriortholactone', '', 'Terpenoids', 'Sesquiterpenoids', 'Prezizaanes', '[CH3:11001]O[C@@:11]45O[CH2:14][C@@:5]2([CH3:13])[C@:6](O)([CH2:12]O)[C@@H:7]([CH2:8][C@:9]3([C@H:1]([CH2:15]O[C:107](=O)[c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)[CH2:2][CH2:3][C@:4]23O)[CH:10]4O)O5', 'CO[C@@]45OC[C@@]2(C)[C@](O)(CO)[C@@H](C[C@]3([C@H](COC(=O)c1ccccc1)CC[C@]23O)C4O)O5', '[CH3:59]O[C@@:113]45O[CH2:67][C@@:47]2([CH3:16])[C@:79](O)([CH2:73]O)[C@@H:73]([CH2:33][C@:50]3([C@H:45]([CH2:67]O[C:167](=O)[c:131]1[cH:130][cH:129][cH:134][cH:129][cH:130]1)[CH2:26][CH2:32][C@:89]23O)[CH:76]4O)O5', '32 36 C:11001 21.47 -7.60 C:13 20.26 -15.27 O 15.60 -12.33 O 23.49 -14.49 O 17.96 -9.33 O 22.09 -14.45 O 19.06 -14.62 C:104 10.96 -10.36 C:103 11.85 -9.27 C:105 11.46 -11.66 C:102 13.23 -9.49 C:106 12.84 -11.89 C:12 22.82 -13.27 C:2 17.00 -12.54 C:15 17.37 -10.17 C:3 17.79 -13.65 C:14 20.26 -12.51 C:8 20.26 -11.18 O 20.26 -8.30 O 15.98 -9.95 O 20.77 -10.58 O 21.42 -10.32 C:107 15.10 -11.03 C:101 13.73 -10.81 C:1 17.79 -11.43 C:7 21.42 -11.84 C:10 19.06 -10.22 C:5 20.26 -13.90 C:6 21.42 -13.23 C:4 19.06 -13.23 C:11 20.26 -9.54 C:9 19.06 -11.84 1 19 1 28 2 -2 3 23 2 4 13 1 5 27 1 29 6 -2 30 7 -2 8 9 2 8 10 1 9 11 1 10 12 2 11 24 2 12 24 1 29 13 -1 14 16 1 14 25 1 15 20 1 25 15 -1 16 30 1 17 21 1 17 28 1 18 26 1 18 32 1 31 19 -1 20 23 1 21 31 1 26 22 -1 22 31 1 23 24 1 25 32 1 26 29 1 27 31 1 32 27 -1 28 29 1 28 30 1 30 32 1', '32 36 C 21.47 -7.60 C 20.26 -15.27 O 15.60 -12.33 O 23.49 -14.49 O 17.96 -9.33 O 22.09 -14.45 O 19.06 -14.62 C 10.96 -10.36 C 11.85 -9.27 C 11.46 -11.66 C 13.23 -9.49 C 12.84 -11.89 C 22.82 -13.27 C 17.00 -12.54 C 17.37 -10.17 C 17.79 -13.65 C 20.26 -12.51 C 20.26 -11.18 O 20.26 -8.30 O 15.98 -9.95 O 20.77 -10.58 O 21.42 -10.32 C 15.10 -11.03 C 13.73 -10.81 C 17.79 -11.43 C 21.42 -11.84 C 19.06 -10.22 C 20.26 -13.90 C 21.42 -13.23 C 19.06 -13.23 C 20.26 -9.54 C 19.06 -11.84 1 19 1 28 2 -2 3 23 2 4 13 1 5 27 1 29 6 -2 30 7 -2 8 9 2 8 10 1 9 11 1 10 12 2 11 24 2 12 24 1 29 13 -1 14 16 1 14 25 1 15 20 1 25 15 -1 16 30 1 17 21 1 17 28 1 18 26 1 18 32 1 31 19 -1 20 23 1 21 31 1 26 22 -1 22 31 1 23 24 1 25 32 1 26 29 1 27 31 1 32 27 -1 28 29 1 28 30 1 30 32 1', '32 36 C:59 21.47 -7.60 C:16 20.26 -15.27 O 15.60 -12.33 O 23.49 -14.49 O 17.96 -9.33 O 22.09 -14.45 O 19.06 -14.62 C:134 10.96 -10.36 C:129 11.85 -9.27 C:129 11.46 -11.66 C:130 13.23 -9.49 C:130 12.84 -11.89 C:73 22.82 -13.27 C:26 17.00 -12.54 C:67 17.37 -10.17 C:32 17.79 -13.65 C:67 20.26 -12.51 C:33 20.26 -11.18 O 20.26 -8.30 O 15.98 -9.95 O 20.77 -10.58 O 21.42 -10.32 C:167 15.10 -11.03 C:131 13.73 -10.81 C:45 17.79 -11.43 C:73 21.42 -11.84 C:76 19.06 -10.22 C:47 20.26 -13.90 C:79 21.42 -13.23 C:89 19.06 -13.23 C:113 20.26 -9.54 C:50 19.06 -11.84 1 19 1 28 2 -2 3 23 2 4 13 1 5 27 1 29 6 -2 30 7 -2 8 9 2 8 10 1 9 11 1 10 12 2 11 24 2 12 24 1 29 13 -1 14 16 1 14 25 1 15 20 1 25 15 -1 16 30 1 17 21 1 17 28 1 18 26 1 18 32 1 31 19 -1 20 23 1 21 31 1 26 22 -1 22 31 1 23 24 1 25 32 1 26 29 1 27 31 1 32 27 -1 28 29 1 28 30 1 30 32 1', 'C23H30O9', 450.241, 'A', 'np09_1017_7', 4887, '', '', '1', 55, NULL, NULL),
(19492, 'Isodaucane', '(2)-Carota-4(5), 11(12)-diene', 'Terpenoids', 'Sesquiterpenoids', 'Daucanes', '[H][C@@:5]12[CH2:6][CH2:7][C:8]([CH3:14])=[CH:9][CH2:10][C@@:1]1([CH3:15])[CH2:2][CH2:3][C@@H:4]2[C:11](=[CH2:12])[CH3:13]', '[H][C@@]12CCC(C)=CC[C@@]1(C)CC[C@@H]2C(=C)C', '[H][C@@:57]12[CH2:28][CH2:35][C:139]([CH3:28])=[CH:123][CH2:42][C@@:43]1([CH3:19])[CH2:42][CH2:23][C@@H:50]2[C:148](=[CH2:113])[CH3:23]', '16 17 H 16.54 -12.52 C:12 13.10 -12.43 C:13 15.00 -13.98 C:14 21.44 -12.29 C:15 17.31 -8.81 C:9 19.88 -10.45 C:10 18.65 -9.72 C:7 19.08 -12.88 C:3 15.00 -10.24 C:6 17.66 -12.75 C:2 16.16 -9.40 C:11 14.50 -12.66 C:8 20.07 -11.87 C:4 15.40 -11.56 C:5 16.88 -11.56 C:1 17.31 -10.24 15 1 -2 2 12 2 3 12 1 4 13 1 16 5 -1 6 7 1 6 13 2 7 16 1 8 10 1 8 13 1 9 11 1 9 14 1 10 15 1 11 16 1 14 12 -1 14 15 1 15 16 1', '16 17 H 16.54 -12.52 C 13.10 -12.43 C 15.00 -13.98 C 21.44 -12.29 C 17.31 -8.81 C 19.88 -10.45 C 18.65 -9.72 C 19.08 -12.88 C 15.00 -10.24 C 17.66 -12.75 C 16.16 -9.40 C 14.50 -12.66 C 20.07 -11.87 C 15.40 -11.56 C 16.88 -11.56 C 17.31 -10.24 15 1 -2 2 12 2 3 12 1 4 13 1 16 5 -1 6 7 1 6 13 2 7 16 1 8 10 1 8 13 1 9 11 1 9 14 1 10 15 1 11 16 1 14 12 -1 14 15 1 15 16 1', '16 17 H 16.54 -12.52 C:113 13.10 -12.43 C:23 15.00 -13.98 C:28 21.44 -12.29 C:19 17.31 -8.81 C:123 19.88 -10.45 C:42 18.65 -9.72 C:35 19.08 -12.88 C:23 15.00 -10.24 C:28 17.66 -12.75 C:42 16.16 -9.40 C:148 14.50 -12.66 C:139 20.07 -11.87 C:50 15.40 -11.56 C:57 16.88 -11.56 C:43 17.31 -10.24 15 1 -2 2 12 2 3 12 1 4 13 1 16 5 -1 6 7 1 6 13 2 7 16 1 8 10 1 8 13 1 9 11 1 9 14 1 10 15 1 11 16 1 14 12 -1 14 15 1 15 16 1', 'C15H24', 204.168, 'C', 'npr08_879_1', 4888, '', '', '1', 55, NULL, NULL),
(19493, '(2)-Carota-3(4), 11(12)-dien-5-one', '', 'Terpenoids', 'Sesquiterpenoids', 'Daucanes', '[H][C@@:5]12[CH2:6][CH:7]=[C:8]([CH3:14])[C:9](=O)[CH2:10][C@@:1]1([CH3:15])[CH2:2][CH2:3][C@@H:4]2[C:11](=[CH2:12])[CH3:13]', '[H][C@@]12CC=C(C)C(=O)C[C@@]1(C)CC[C@@H]2C(=C)C', '[H][C@@:49]12[CH2:29][CH:139]=[C:138]([CH3:23])[C:217](=O)[CH2:59][C@@:49]1([CH3:19])[CH2:42][CH2:29][C@@H:50]2[C:159](=[CH2:114])[CH3:24]', '17 18 H 16.54 -12.57 C:12 13.09 -12.48 C:13 15.00 -14.04 C:14 21.43 -12.34 C:15 17.31 -8.86 O 21.04 -9.72 C:7 19.08 -12.93 C:3 15.00 -10.29 C:6 17.66 -12.80 C:2 16.16 -9.45 C:10 18.65 -9.77 C:11 14.50 -12.71 C:8 20.06 -11.92 C:9 19.87 -10.50 C:4 15.40 -11.61 C:5 16.88 -11.61 C:1 17.31 -10.29 16 1 -2 2 12 2 3 12 1 4 13 1 17 5 -1 6 14 2 7 9 1 7 13 2 8 10 1 8 15 1 9 16 1 10 17 1 11 14 1 11 17 1 15 12 -1 13 14 1 15 16 1 16 17 1', '17 18 H 16.54 -12.57 C 13.09 -12.48 C 15.00 -14.04 C 21.43 -12.34 C 17.31 -8.86 O 21.04 -9.72 C 19.08 -12.93 C 15.00 -10.29 C 17.66 -12.80 C 16.16 -9.45 C 18.65 -9.77 C 14.50 -12.71 C 20.06 -11.92 C 19.87 -10.50 C 15.40 -11.61 C 16.88 -11.61 C 17.31 -10.29 16 1 -2 2 12 2 3 12 1 4 13 1 17 5 -1 6 14 2 7 9 1 7 13 2 8 10 1 8 15 1 9 16 1 10 17 1 11 14 1 11 17 1 15 12 -1 13 14 1 15 16 1 16 17 1', '17 18 H 16.54 -12.57 C:114 13.09 -12.48 C:24 15.00 -14.04 C:23 21.43 -12.34 C:19 17.31 -8.86 O 21.04 -9.72 C:139 19.08 -12.93 C:29 15.00 -10.29 C:29 17.66 -12.80 C:42 16.16 -9.45 C:59 18.65 -9.77 C:159 14.50 -12.71 C:138 20.06 -11.92 C:217 19.87 -10.50 C:50 15.40 -11.61 C:49 16.88 -11.61 C:49 17.31 -10.29 16 1 -2 2 12 2 3 12 1 4 13 1 17 5 -1 6 14 2 7 9 1 7 13 2 8 10 1 8 15 1 9 16 1 10 17 1 11 14 1 11 17 1 15 12 -1 13 14 1 15 16 1 16 17 1', 'C15H22O', 218.168, 'B', 'npr08_879_2', 4888, '', '', '1', 55, NULL, NULL),
(19494, '4,5-Epoxy-carota-11(12)-ene', '', 'Terpenoids', 'Sesquiterpenoids', 'Daucanes', '[H][C@@:5]23[CH2:6][CH2:7][C@@:8]1([CH3:14])O[C@H:9]1[CH2:10][C@@:1]2([CH3:15])[CH2:2][CH2:3][C@@H:4]3[C:11](=[CH2:12])[CH3:13]', '[H][C@@]23CC[C@@]1(C)O[C@H]1C[C@@]2(C)CC[C@@H]3C(=C)C', '[H][C@@:58]23[CH2:22][CH2:37][C@@:64]1([CH3:31])O[C@H:62]1[CH2:42][C@@:43]2([CH3:19])[CH2:42][CH2:28][C@@H:50]3[C:148](=[CH2:113])[CH3:24]', '17 19 H 16.53 -12.57 C:12 13.08 -12.48 C:13 14.99 -14.03 C:15 17.30 -8.86 C:14 21.42 -12.34 C:3 14.99 -10.29 C:2 16.15 -9.45 C:6 17.65 -12.79 C:7 19.07 -12.92 C:10 18.64 -9.77 O 21.16 -11.04 C:11 14.49 -12.70 C:9 19.86 -10.50 C:4 15.39 -11.61 C:5 16.87 -11.61 C:1 17.30 -10.29 C:8 20.05 -11.92 15 1 -2 2 12 2 3 12 1 16 4 -1 17 5 -1 6 7 1 6 14 1 7 16 1 8 9 1 8 15 1 9 17 1 10 13 1 10 16 1 13 11 -2 11 17 1 14 12 -1 13 17 1 14 15 1 15 16 1', '17 19 H 16.53 -12.57 C 13.08 -12.48 C 14.99 -14.03 C 17.30 -8.86 C 21.42 -12.34 C 14.99 -10.29 C 16.15 -9.45 C 17.65 -12.79 C 19.07 -12.92 C 18.64 -9.77 O 21.16 -11.04 C 14.49 -12.70 C 19.86 -10.50 C 15.39 -11.61 C 16.87 -11.61 C 17.30 -10.29 C 20.05 -11.92 15 1 -2 2 12 2 3 12 1 16 4 -1 17 5 -1 6 7 1 6 14 1 7 16 1 8 9 1 8 15 1 9 17 1 10 13 1 10 16 1 13 11 -2 11 17 1 14 12 -1 13 17 1 14 15 1 15 16 1', '17 19 H 16.53 -12.57 C:113 13.08 -12.48 C:24 14.99 -14.03 C:19 17.30 -8.86 C:31 21.42 -12.34 C:28 14.99 -10.29 C:42 16.15 -9.45 C:22 17.65 -12.79 C:37 19.07 -12.92 C:42 18.64 -9.77 O 21.16 -11.04 C:148 14.49 -12.70 C:62 19.86 -10.50 C:50 15.39 -11.61 C:58 16.87 -11.61 C:43 17.30 -10.29 C:64 20.05 -11.92 15 1 -2 2 12 2 3 12 1 16 4 -1 17 5 -1 6 7 1 6 14 1 7 16 1 8 9 1 8 15 1 9 17 1 10 13 1 10 16 1 13 11 -2 11 17 1 14 12 -1 13 17 1 14 15 1 15 16 1', 'C15H24O', 220.168, 'C', 'npr08_879_3', 4888, '', '', '1', 55, NULL, NULL),
(19495, 'iadifenolide', '', 'Terpenoids', 'Sesquiterpenoids', 'Prezizaanes', '[CH3:15][C@@H:1]1[CH2:2][CH2:3][C@:4]35O[C:11](=O)[C@@:10]2(O)O[C@H:7]([CH2:8][C@:9]123)[C@@:6]4(O)[C:12](=O)O[CH2:14][C@:5]45[CH3:13]', 'C[C@@H]1CC[C@]35OC(=O)[C@@]2(O)O[C@H](C[C@]123)[C@@]4(O)C(=O)OC[C@]45C', '[CH3:15][C@@H:42]1[CH2:33][CH2:33][C@:97]35O[C:174](=O)[C@@:102]2(O)O[C@H:79]([CH2:32][C@:59]123)[C@@:78]4(O)[C:178](=O)O[CH2:75][C@:48]45[CH3:20]', '22 26 C:15 14.03 -10.01 C:13 17.14 -12.28 O 20.50 -13.52 O 14.89 -7.89 O 16.86 -8.70 O 18.28 -14.05 C:2 13.97 -12.28 C:3 14.74 -13.32 C:14 17.39 -14.86 C:8 17.14 -10.97 O 18.69 -15.00 O 15.05 -11.94 O 17.90 -9.97 C:12 19.22 -13.79 C:11 15.24 -9.53 C:1 14.74 -11.22 C:7 18.28 -11.61 C:5 17.14 -13.58 C:10 16.35 -10.01 C:6 18.28 -12.93 C:4 15.98 -12.93 C:9 15.98 -11.61 16 1 -1 18 2 -2 3 14 2 4 15 2 19 5 -2 20 6 -2 7 8 1 7 16 1 8 21 1 9 11 1 9 18 1 10 17 1 10 22 1 11 14 1 12 15 1 21 12 -1 17 13 -1 13 19 1 14 20 1 15 19 1 16 22 1 17 20 1 18 20 1 18 21 1 22 19 -1 21 22 1', '22 26 C 14.03 -10.01 C 17.14 -12.28 O 20.50 -13.52 O 14.89 -7.89 O 16.86 -8.70 O 18.28 -14.05 C 13.97 -12.28 C 14.74 -13.32 C 17.39 -14.86 C 17.14 -10.97 O 18.69 -15.00 O 15.05 -11.94 O 17.90 -9.97 C 19.22 -13.79 C 15.24 -9.53 C 14.74 -11.22 C 18.28 -11.61 C 17.14 -13.58 C 16.35 -10.01 C 18.28 -12.93 C 15.98 -12.93 C 15.98 -11.61 16 1 -1 18 2 -2 3 14 2 4 15 2 19 5 -2 20 6 -2 7 8 1 7 16 1 8 21 1 9 11 1 9 18 1 10 17 1 10 22 1 11 14 1 12 15 1 21 12 -1 17 13 -1 13 19 1 14 20 1 15 19 1 16 22 1 17 20 1 18 20 1 18 21 1 22 19 -1 21 22 1', '22 26 C:15 14.03 -10.01 C:20 17.14 -12.28 O 20.50 -13.52 O 14.89 -7.89 O 16.86 -8.70 O 18.28 -14.05 C:33 13.97 -12.28 C:33 14.74 -13.32 C:75 17.39 -14.86 C:32 17.14 -10.97 O 18.69 -15.00 O 15.05 -11.94 O 17.90 -9.97 C:178 19.22 -13.79 C:174 15.24 -9.53 C:42 14.74 -11.22 C:79 18.28 -11.61 C:48 17.14 -13.58 C:102 16.35 -10.01 C:78 18.28 -12.93 C:97 15.98 -12.93 C:59 15.98 -11.61 16 1 -1 18 2 -2 3 14 2 4 15 2 19 5 -2 20 6 -2 7 8 1 7 16 1 8 21 1 9 11 1 9 18 1 10 17 1 10 22 1 11 14 1 12 15 1 21 12 -1 17 13 -1 13 19 1 14 20 1 15 19 1 16 22 1 17 20 1 18 20 1 18 21 1 22 19 -1 21 22 1', 'C15H18O7', 310.156, 'M', 'ol09_5190_1', 4889, '', '', '1', 55, NULL, NULL),
(19496, 'jiadifenoxolane A', '', 'Terpenoids', 'Sesquiterpenoids', 'Prezizaanes', '[CH3:15][C@@H:1]1[CH2:2][C@H:3]3O[CH:10]2[C:11](=O)O[C@@H:7]4[CH2:8][C@:9]12[C@@:4]3(O)[C@:5]5([CH3:13])[CH2:14]O[C:12](=O)[C@:6]45O', 'C[C@@H]1C[C@H]3OC2C(=O)O[C@@H]4C[C@]12[C@@]3(O)[C@]5(C)COC(=O)[C@]45O', '[CH3:13][C@@H:35]1[CH2:40][C@H:82]3O[CH:74]2[C:171](=O)O[C@@H:81]4[CH2:20][C@:52]12[C@@:81]3(O)[C@:46]5([CH3:23])[CH2:75]O[C:179](=O)[C@:78]45O', '22 26 C:15 14.24 -9.69 C:13 17.15 -12.08 O 17.15 -7.90 O 20.65 -13.38 O 18.34 -13.93 O 15.96 -14.13 C:14 17.42 -14.77 C:2 13.86 -12.08 C:8 17.15 -10.71 O 18.77 -14.91 O 18.34 -9.83 O 15.26 -11.81 C:11 17.15 -9.27 C:12 19.33 -13.66 C:1 14.66 -10.98 C:3 14.66 -13.17 C:7 18.34 -11.39 C:10 15.96 -9.83 C:5 17.15 -13.44 C:6 18.34 -12.76 C:4 15.96 -12.76 C:9 15.96 -11.39 15 1 -1 19 2 -2 3 13 2 4 14 2 20 5 -2 21 6 -2 7 10 1 7 19 1 8 15 1 8 16 1 9 17 1 9 22 1 10 14 1 11 13 1 17 11 -1 16 12 -1 12 18 1 13 18 1 14 20 1 15 22 1 16 21 1 17 20 1 22 18 -1 19 20 1 19 21 1 21 22 1', '22 26 C 14.24 -9.69 C 17.15 -12.08 O 17.15 -7.90 O 20.65 -13.38 O 18.34 -13.93 O 15.96 -14.13 C 17.42 -14.77 C 13.86 -12.08 C 17.15 -10.71 O 18.77 -14.91 O 18.34 -9.83 O 15.26 -11.81 C 17.15 -9.27 C 19.33 -13.66 C 14.66 -10.98 C 14.66 -13.17 C 18.34 -11.39 C 15.96 -9.83 C 17.15 -13.44 C 18.34 -12.76 C 15.96 -12.76 C 15.96 -11.39 15 1 -1 19 2 -2 3 13 2 4 14 2 20 5 -2 21 6 -2 7 10 1 7 19 1 8 15 1 8 16 1 9 17 1 9 22 1 10 14 1 11 13 1 17 11 -1 16 12 -1 12 18 1 13 18 1 14 20 1 15 22 1 16 21 1 17 20 1 22 18 -1 19 20 1 19 21 1 21 22 1', '22 26 C:13 14.24 -9.69 C:23 17.15 -12.08 O 17.15 -7.90 O 20.65 -13.38 O 18.34 -13.93 O 15.96 -14.13 C:75 17.42 -14.77 C:40 13.86 -12.08 C:20 17.15 -10.71 O 18.77 -14.91 O 18.34 -9.83 O 15.26 -11.81 C:171 17.15 -9.27 C:179 19.33 -13.66 C:35 14.66 -10.98 C:82 14.66 -13.17 C:81 18.34 -11.39 C:74 15.96 -9.83 C:46 17.15 -13.44 C:78 18.34 -12.76 C:81 15.96 -12.76 C:52 15.96 -11.39 15 1 -1 19 2 -2 3 13 2 4 14 2 20 5 -2 21 6 -2 7 10 1 7 19 1 8 15 1 8 16 1 9 17 1 9 22 1 10 14 1 11 13 1 17 11 -1 16 12 -1 12 18 1 13 18 1 14 20 1 15 22 1 16 21 1 17 20 1 22 18 -1 19 20 1 19 21 1 21 22 1', 'C15H18O7', 310.156, 'M', 'ol09_5190_2', 4889, '', '', '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
(19497, 'jiadifenoxolane B', '', 'Terpenoids', 'Sesquiterpenoids', 'Prezizaanes', '[CH3:15][C@@H:1]2[C@@H:2]4[CH2:3][C@:4]3(O)[C@:5]1([CH3:13])[CH2:14]O[C:12](=O)[C@:6]1(O)[C@H:7]5[CH2:8][C@@:9]23[CH:10](O4)[C:11](=O)O5', 'C[C@@H]2[C@@H]4C[C@]3(O)[C@]1(C)COC(=O)[C@]1(O)[C@H]5C[C@@]23C(O4)C(=O)O5', '[CH3:9][C@@H:45]2[C@@H:83]4[CH2:43][C@:78]3(O)[C@:47]1([CH3:22])[CH2:74]O[C:179](=O)[C@:79]1(O)[C@H:83]5[CH2:23][C@@:54]23[CH:75](O4)[C:173](=O)O5', '22 26 C:15 14.23 -9.70 C:13 17.13 -12.08 O 17.13 -7.92 O 20.61 -13.37 O 15.94 -14.12 O 18.31 -13.92 C:14 17.40 -14.76 C:3 14.65 -13.17 C:8 17.13 -10.71 O 18.73 -14.90 O 18.31 -9.84 O 15.25 -12.08 C:11 17.13 -9.28 C:12 19.29 -13.65 C:1 14.65 -10.98 C:2 13.85 -12.08 C:7 18.31 -11.39 C:10 15.94 -9.84 C:5 17.13 -13.43 C:4 15.94 -12.76 C:6 18.31 -12.76 C:9 15.94 -11.39 15 1 -1 19 2 -2 3 13 2 4 14 2 20 5 -2 21 6 -2 7 10 1 7 19 1 8 16 1 8 20 1 9 17 1 9 22 1 10 14 1 11 13 1 17 11 -1 16 12 -1 12 18 1 13 18 1 14 21 1 15 16 1 15 22 1 17 21 1 22 18 -1 19 20 1 19 21 1 20 22 1', '22 26 C 14.23 -9.70 C 17.13 -12.08 O 17.13 -7.92 O 20.61 -13.37 O 15.94 -14.12 O 18.31 -13.92 C 17.40 -14.76 C 14.65 -13.17 C 17.13 -10.71 O 18.73 -14.90 O 18.31 -9.84 O 15.25 -12.08 C 17.13 -9.28 C 19.29 -13.65 C 14.65 -10.98 C 13.85 -12.08 C 18.31 -11.39 C 15.94 -9.84 C 17.13 -13.43 C 15.94 -12.76 C 18.31 -12.76 C 15.94 -11.39 15 1 -1 19 2 -2 3 13 2 4 14 2 20 5 -2 21 6 -2 7 10 1 7 19 1 8 16 1 8 20 1 9 17 1 9 22 1 10 14 1 11 13 1 17 11 -1 16 12 -1 12 18 1 13 18 1 14 21 1 15 16 1 15 22 1 17 21 1 22 18 -1 19 20 1 19 21 1 20 22 1', '22 26 C:9 14.23 -9.70 C:22 17.13 -12.08 O 17.13 -7.92 O 20.61 -13.37 O 15.94 -14.12 O 18.31 -13.92 C:74 17.40 -14.76 C:43 14.65 -13.17 C:23 17.13 -10.71 O 18.73 -14.90 O 18.31 -9.84 O 15.25 -12.08 C:173 17.13 -9.28 C:179 19.29 -13.65 C:45 14.65 -10.98 C:83 13.85 -12.08 C:83 18.31 -11.39 C:75 15.94 -9.84 C:47 17.13 -13.43 C:78 15.94 -12.76 C:79 18.31 -12.76 C:54 15.94 -11.39 15 1 -1 19 2 -2 3 13 2 4 14 2 20 5 -2 21 6 -2 7 10 1 7 19 1 8 16 1 8 20 1 9 17 1 9 22 1 10 14 1 11 13 1 17 11 -1 16 12 -1 12 18 1 13 18 1 14 21 1 15 16 1 15 22 1 17 21 1 22 18 -1 19 20 1 19 21 1 20 22 1', 'C15H18O7', 310.156, 'M', 'ol09_5190_3', 4889, '', '', '1', 55, NULL, NULL),
(19498, '', '2β,16α,2R-trihydroxy-10α,17α-cucurbit-5,25-dien-3,11,22-trione', 'Terpenoids', 'Triterpenoids', 'Cucurbitanes', '[H][C@@:10]13[CH2:1][C@H:2](O)[C:3](=O)[C@:4]([CH3:28])([CH3:29])[C:5]1=[CH:6][CH2:7][C@@:8]4([H])[C@:14]2([CH3:30])[CH2:15][C@@H:16](O)[C@:17]([H])([C@@:20]([CH3:21])(O)[C:22](=O)[CH2:23][CH2:24][C:25](=[CH2:27])[CH3:26])[C@@:13]2([CH3:18])[CH2:12][C:11](=O)[C@@:9]34[CH3:19]', '[H][C@@]13C[C@H](O)C(=O)[C@](C)(C)C1=CC[C@@]4([H])[C@]2(C)C[C@@H](O)[C@]([H])([C@@](C)(O)C(=O)CCC(=C)C)[C@@]2(C)CC(=O)[C@@]34C', '[H][C@@:34]13[CH2:36][C@H:72](O)[C:213](=O)[C@:50]([CH3:29])([CH3:21])[C:141]1=[CH:120][CH2:24][C@@:42]4([H])[C@:51]2([CH3:19])[CH2:45][C@@H:72](O)[C@:58]([H])([C@@:79]([CH3:24])(O)[C:214](=O)[CH2:32][CH2:34][C:145](=[CH2:110])[CH3:23])[C@@:48]2([CH3:20])[CH2:49][C:212](=O)[C@@:48]34[CH3:20]', '39 42 H 13.25 -11.44 H 15.72 -11.44 H 18.29 -10.94 C:27 24.94 -9.85 C:26 23.09 -11.50 C:28 12.84 -15.93 C:29 11.28 -15.93 C:21 19.20 -7.27 C:18 17.03 -8.97 C:30 17.03 -13.23 C:19 14.49 -13.23 O 20.62 -6.97 O 13.28 -9.71 O 9.57 -14.68 O 9.57 -11.84 O 20.58 -11.14 O 17.85 -7.53 C:6 14.49 -14.71 C:24 22.56 -9.07 C:23 21.15 -9.38 C:7 15.72 -13.99 C:12 15.72 -9.69 C:1 12.02 -11.84 C:15 18.34 -12.27 C:25 23.53 -10.14 C:22 20.20 -8.29 C:11 14.49 -10.41 C:3 10.78 -13.99 C:5 13.25 -13.99 C:2 10.78 -12.55 C:16 19.20 -11.14 C:4 12.02 -14.71 C:10 13.25 -12.55 C:8 15.72 -12.55 C:20 18.81 -8.59 C:17 18.34 -9.97 C:13 17.03 -10.41 C:14 17.03 -11.84 C:9 14.49 -11.84 33 1 -2 34 2 -1 36 3 -2 4 25 2 5 25 1 32 6 -2 32 7 -1 35 8 -2 37 9 -1 38 10 -2 39 11 -1 12 26 2 13 27 2 14 28 2 30 15 -1 31 16 -2 35 17 -1 18 21 1 18 29 2 19 20 1 19 25 1 20 26 1 21 34 1 22 27 1 22 37 1 23 30 1 23 33 1 24 31 1 24 38 1 26 35 1 27 39 1 28 30 1 28 32 1 29 32 1 29 33 1 31 36 1 33 39 1 34 38 1 34 39 1 35 36 1 36 37 1 37 38 1', '39 42 H 13.25 -11.44 H 15.72 -11.44 H 18.29 -10.94 C 24.94 -9.85 C 23.09 -11.50 C 12.84 -15.93 C 11.28 -15.93 C 19.20 -7.27 C 17.03 -8.97 C 17.03 -13.23 C 14.49 -13.23 O 20.62 -6.97 O 13.28 -9.71 O 9.57 -14.68 O 9.57 -11.84 O 20.58 -11.14 O 17.85 -7.53 C 14.49 -14.71 C 22.56 -9.07 C 21.15 -9.38 C 15.72 -13.99 C 15.72 -9.69 C 12.02 -11.84 C 18.34 -12.27 C 23.53 -10.14 C 20.20 -8.29 C 14.49 -10.41 C 10.78 -13.99 C 13.25 -13.99 C 10.78 -12.55 C 19.20 -11.14 C 12.02 -14.71 C 13.25 -12.55 C 15.72 -12.55 C 18.81 -8.59 C 18.34 -9.97 C 17.03 -10.41 C 17.03 -11.84 C 14.49 -11.84 33 1 -2 34 2 -1 36 3 -2 4 25 2 5 25 1 32 6 -2 32 7 -1 35 8 -2 37 9 -1 38 10 -2 39 11 -1 12 26 2 13 27 2 14 28 2 30 15 -1 31 16 -2 35 17 -1 18 21 1 18 29 2 19 20 1 19 25 1 20 26 1 21 34 1 22 27 1 22 37 1 23 30 1 23 33 1 24 31 1 24 38 1 26 35 1 27 39 1 28 30 1 28 32 1 29 32 1 29 33 1 31 36 1 33 39 1 34 38 1 34 39 1 35 36 1 36 37 1 37 38 1', '39 42 H 13.25 -11.44 H 15.72 -11.44 H 18.29 -10.94 C:110 24.94 -9.85 C:23 23.09 -11.50 C:29 12.84 -15.93 C:21 11.28 -15.93 C:24 19.20 -7.27 C:20 17.03 -8.97 C:19 17.03 -13.23 C:20 14.49 -13.23 O 20.62 -6.97 O 13.28 -9.71 O 9.57 -14.68 O 9.57 -11.84 O 20.58 -11.14 O 17.85 -7.53 C:120 14.49 -14.71 C:34 22.56 -9.07 C:32 21.15 -9.38 C:24 15.72 -13.99 C:49 15.72 -9.69 C:36 12.02 -11.84 C:45 18.34 -12.27 C:145 23.53 -10.14 C:214 20.20 -8.29 C:212 14.49 -10.41 C:213 10.78 -13.99 C:141 13.25 -13.99 C:72 10.78 -12.55 C:72 19.20 -11.14 C:50 12.02 -14.71 C:34 13.25 -12.55 C:42 15.72 -12.55 C:79 18.81 -8.59 C:58 18.34 -9.97 C:48 17.03 -10.41 C:51 17.03 -11.84 C:48 14.49 -11.84 33 1 -2 34 2 -1 36 3 -2 4 25 2 5 25 1 32 6 -2 32 7 -1 35 8 -2 37 9 -1 38 10 -2 39 11 -1 12 26 2 13 27 2 14 28 2 30 15 -1 31 16 -2 35 17 -1 18 21 1 18 29 2 19 20 1 19 25 1 20 26 1 21 34 1 22 27 1 22 37 1 23 30 1 23 33 1 24 31 1 24 38 1 26 35 1 27 39 1 28 30 1 28 32 1 29 32 1 29 33 1 31 36 1 33 39 1 34 38 1 34 39 1 35 36 1 36 37 1 37 38 1', 'C30H44O6', 500.341, 'C', 'pm11_1648_1', 4890, '', '', '1', 47, NULL, NULL),
(19499, '', '2β,16α,20R,22S-Tetrahydroxy-10α,17α-cucurbit-5,24-dien-3,11-dione', 'Terpenoids', 'Triterpenoids', 'Cucurbitanes', '[H][C@@:10]13[CH2:1][C@H:2](O)[C:3](=O)[C@:4]([CH3:28])([CH3:29])[C:5]1=[CH:6][CH2:7][C@@:8]4([H])[C@:14]2([CH3:30])[CH2:15][C@@H:16](O)[C@:17]([H])([C@@:20]([CH3:21])(O)[C@@H:22](O)[CH2:23][CH:24]=[C:25]([CH3:27])[CH3:26])[C@@:13]2([CH3:18])[CH2:12][C:11](=O)[C@@:9]34[CH3:19]', '[H][C@@]13C[C@H](O)C(=O)[C@](C)(C)C1=CC[C@@]4([H])[C@]2(C)C[C@@H](O)[C@]([H])([C@@](C)(O)[C@@H](O)CC=C(C)C)[C@@]2(C)CC(=O)[C@@]34C', '[H][C@@:34]13[CH2:36][C@H:72](O)[C:213](=O)[C@:50]([CH3:29])([CH3:21])[C:140]1=[CH:120][CH2:24][C@@:42]4([H])[C@:51]2([CH3:19])[CH2:45][C@@H:71](O)[C@:55]([H])([C@@:76]([CH3:25])(O)[C@@H:82](O)[CH2:31][CH:121]=[C:135]([CH3:26])[CH3:18])[C@@:48]2([CH3:20])[CH2:49][C:213](=O)[C@@:48]34[CH3:20]', '39 42 H 13.25 -11.44 H 15.72 -11.44 H 18.29 -10.94 C:27 24.94 -9.85 C:26 23.09 -11.50 C:28 12.84 -15.93 C:29 11.28 -15.93 C:21 19.20 -7.27 C:30 17.03 -13.23 C:18 17.03 -8.97 C:19 14.49 -13.23 O 13.28 -9.71 O 9.57 -14.68 O 9.57 -11.84 O 20.62 -6.96 O 20.58 -11.14 O 17.85 -7.53 C:24 22.56 -9.07 C:6 14.49 -14.71 C:23 21.15 -9.38 C:7 15.72 -13.99 C:12 15.72 -9.69 C:1 12.02 -11.84 C:15 18.34 -12.27 C:25 23.53 -10.14 C:11 14.49 -10.41 C:3 10.78 -13.99 C:5 13.25 -13.99 C:2 10.78 -12.55 C:22 20.20 -8.29 C:16 19.20 -11.14 C:4 12.02 -14.71 C:20 18.81 -8.59 C:10 13.25 -12.55 C:8 15.72 -12.55 C:17 18.34 -9.97 C:14 17.03 -11.84 C:13 17.03 -10.41 C:9 14.49 -11.84 34 1 -2 35 2 -1 36 3 -2 4 25 1 5 25 1 32 6 -2 32 7 -1 33 8 -2 37 9 -2 38 10 -1 39 11 -1 12 26 2 13 27 2 29 14 -1 30 15 -1 31 16 -2 33 17 -1 18 20 1 18 25 2 19 21 1 19 28 2 20 30 1 21 35 1 22 26 1 22 38 1 23 29 1 23 34 1 24 31 1 24 37 1 26 39 1 27 29 1 27 32 1 28 32 1 28 34 1 30 33 1 31 36 1 33 36 1 34 39 1 35 37 1 35 39 1 36 38 1 37 38 1', '39 42 H 13.25 -11.44 H 15.72 -11.44 H 18.29 -10.94 C 24.94 -9.85 C 23.09 -11.50 C 12.84 -15.93 C 11.28 -15.93 C 19.20 -7.27 C 17.03 -13.23 C 17.03 -8.97 C 14.49 -13.23 O 13.28 -9.71 O 9.57 -14.68 O 9.57 -11.84 O 20.62 -6.96 O 20.58 -11.14 O 17.85 -7.53 C 22.56 -9.07 C 14.49 -14.71 C 21.15 -9.38 C 15.72 -13.99 C 15.72 -9.69 C 12.02 -11.84 C 18.34 -12.27 C 23.53 -10.14 C 14.49 -10.41 C 10.78 -13.99 C 13.25 -13.99 C 10.78 -12.55 C 20.20 -8.29 C 19.20 -11.14 C 12.02 -14.71 C 18.81 -8.59 C 13.25 -12.55 C 15.72 -12.55 C 18.34 -9.97 C 17.03 -11.84 C 17.03 -10.41 C 14.49 -11.84 34 1 -2 35 2 -1 36 3 -2 4 25 1 5 25 1 32 6 -2 32 7 -1 33 8 -2 37 9 -2 38 10 -1 39 11 -1 12 26 2 13 27 2 29 14 -1 30 15 -1 31 16 -2 33 17 -1 18 20 1 18 25 2 19 21 1 19 28 2 20 30 1 21 35 1 22 26 1 22 38 1 23 29 1 23 34 1 24 31 1 24 37 1 26 39 1 27 29 1 27 32 1 28 32 1 28 34 1 30 33 1 31 36 1 33 36 1 34 39 1 35 37 1 35 39 1 36 38 1 37 38 1', '39 42 H 13.25 -11.44 H 15.72 -11.44 H 18.29 -10.94 C:26 24.94 -9.85 C:18 23.09 -11.50 C:29 12.84 -15.93 C:21 11.28 -15.93 C:25 19.20 -7.27 C:19 17.03 -13.23 C:20 17.03 -8.97 C:20 14.49 -13.23 O 13.28 -9.71 O 9.57 -14.68 O 9.57 -11.84 O 20.62 -6.96 O 20.58 -11.14 O 17.85 -7.53 C:121 22.56 -9.07 C:120 14.49 -14.71 C:31 21.15 -9.38 C:24 15.72 -13.99 C:49 15.72 -9.69 C:36 12.02 -11.84 C:45 18.34 -12.27 C:135 23.53 -10.14 C:213 14.49 -10.41 C:213 10.78 -13.99 C:140 13.25 -13.99 C:72 10.78 -12.55 C:82 20.20 -8.29 C:71 19.20 -11.14 C:50 12.02 -14.71 C:76 18.81 -8.59 C:34 13.25 -12.55 C:42 15.72 -12.55 C:55 18.34 -9.97 C:51 17.03 -11.84 C:48 17.03 -10.41 C:48 14.49 -11.84 34 1 -2 35 2 -1 36 3 -2 4 25 1 5 25 1 32 6 -2 32 7 -1 33 8 -2 37 9 -2 38 10 -1 39 11 -1 12 26 2 13 27 2 29 14 -1 30 15 -1 31 16 -2 33 17 -1 18 20 1 18 25 2 19 21 1 19 28 2 20 30 1 21 35 1 22 26 1 22 38 1 23 29 1 23 34 1 24 31 1 24 37 1 26 39 1 27 29 1 27 32 1 28 32 1 28 34 1 30 33 1 31 36 1 33 36 1 34 39 1 35 37 1 35 39 1 36 38 1 37 38 1', 'C30H46O6', 502.341, 'C', 'pm11_1648_2', 4890, '', '', '1', 47, NULL, NULL),
(19500, '', '2b,16a-dihydroxy-ent-kaurane', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:5]24[CH2:6][CH2:7][C@@:8]15[CH2:14][C@H:13]([CH2:12][CH2:11][C@@:9]1([H])[C@:10]2([CH3:20])[CH2:1][C@H:2](O[C@@H:101]3O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]3O)[CH2:3][C@:4]4([CH3:19])[CH3:18])[C:16](=[CH2:17])[C@@H:15]5O', '[H][C@]24CC[C@@]15C[C@H](CC[C@@]1([H])[C@]2(C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]4(C)C)C(=C)[C@@H]5O', '[H][C@:56]24[CH2:20][CH2:37][C@@:48]15[CH2:37][C@H:42]([CH2:33][CH2:18][C@@:54]1([H])[C@:41]2([CH3:19])[CH2:48][C@H:72](O[C@@H:103]3O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:78](O)[C@H:75]3O)[CH2:50][C@:35]4([CH3:23])[CH3:34])[C:161](=[CH2:108])[C@@H:83]5O', '35 39 H 17.23 -15.44 H 18.44 -13.34 C:17 23.37 -11.68 C:19 14.98 -16.10 C:18 16.95 -16.19 C:20 17.23 -11.68 O 11.17 -6.67 O 16.06 -8.08 O 13.65 -6.67 O 16.06 -10.92 O 21.75 -14.77 C:106 11.17 -8.08 C:12 19.67 -10.21 C:11 18.44 -10.95 C:6 18.44 -15.15 C:7 19.67 -14.45 C:3 14.80 -14.45 C:1 15.99 -12.37 C:14 20.86 -12.37 O 13.59 -12.34 O 12.37 -10.21 C:16 22.00 -11.97 C:2 14.80 -13.05 C:13 20.86 -10.95 C:103 14.83 -8.79 C:104 13.62 -8.08 C:102 14.83 -10.21 C:105 12.37 -8.79 C:15 21.21 -13.46 C:101 13.59 -10.92 C:4 15.99 -15.15 C:5 17.23 -14.45 C:9 18.44 -12.37 C:10 17.23 -13.05 C:8 19.67 -13.05 32 1 -1 33 2 -1 3 22 2 31 4 -2 31 5 -1 34 6 -2 7 12 1 25 8 -2 26 9 -1 27 10 -1 29 11 -2 28 12 -2 13 14 1 13 24 1 14 33 1 15 16 1 15 32 1 16 35 1 17 23 1 17 31 1 18 23 1 18 34 1 24 19 -2 35 19 -2 23 20 -1 30 20 -2 21 28 1 21 30 1 22 24 1 22 29 1 25 26 1 25 27 1 26 28 1 27 30 1 29 35 1 31 32 1 32 34 1 33 34 1 33 35 1', '35 39 H 17.23 -15.44 H 18.44 -13.34 C 23.37 -11.68 C 14.98 -16.10 C 16.95 -16.19 C 17.23 -11.68 O 11.17 -6.67 O 16.06 -8.08 O 13.65 -6.67 O 16.06 -10.92 O 21.75 -14.77 C 11.17 -8.08 C 19.67 -10.21 C 18.44 -10.95 C 18.44 -15.15 C 19.67 -14.45 C 14.80 -14.45 C 15.99 -12.37 C 20.86 -12.37 O 13.59 -12.34 O 12.37 -10.21 C 22.00 -11.97 C 14.80 -13.05 C 20.86 -10.95 C 14.83 -8.79 C 13.62 -8.08 C 14.83 -10.21 C 12.37 -8.79 C 21.21 -13.46 C 13.59 -10.92 C 15.99 -15.15 C 17.23 -14.45 C 18.44 -12.37 C 17.23 -13.05 C 19.67 -13.05 32 1 -1 33 2 -1 3 22 2 31 4 -2 31 5 -1 34 6 -2 7 12 1 25 8 -2 26 9 -1 27 10 -1 29 11 -2 28 12 -2 13 14 1 13 24 1 14 33 1 15 16 1 15 32 1 16 35 1 17 23 1 17 31 1 18 23 1 18 34 1 24 19 -2 35 19 -2 23 20 -1 30 20 -2 21 28 1 21 30 1 22 24 1 22 29 1 25 26 1 25 27 1 26 28 1 27 30 1 29 35 1 31 32 1 32 34 1 33 34 1 33 35 1', '35 39 H 17.23 -15.44 H 18.44 -13.34 C:108 23.37 -11.68 C:23 14.98 -16.10 C:34 16.95 -16.19 C:19 17.23 -11.68 O 11.17 -6.67 O 16.06 -8.08 O 13.65 -6.67 O 16.06 -10.92 O 21.75 -14.77 C:63 11.17 -8.08 C:33 19.67 -10.21 C:18 18.44 -10.95 C:20 18.44 -15.15 C:37 19.67 -14.45 C:50 14.80 -14.45 C:48 15.99 -12.37 C:37 20.86 -12.37 O 13.59 -12.34 O 12.37 -10.21 C:161 22.00 -11.97 C:72 14.80 -13.05 C:42 20.86 -10.95 C:78 14.83 -8.79 C:72 13.62 -8.08 C:75 14.83 -10.21 C:79 12.37 -8.79 C:83 21.21 -13.46 C:103 13.59 -10.92 C:35 15.99 -15.15 C:56 17.23 -14.45 C:54 18.44 -12.37 C:41 17.23 -13.05 C:48 19.67 -13.05 32 1 -1 33 2 -1 3 22 2 31 4 -2 31 5 -1 34 6 -2 7 12 1 25 8 -2 26 9 -1 27 10 -1 29 11 -2 28 12 -2 13 14 1 13 24 1 14 33 1 15 16 1 15 32 1 16 35 1 17 23 1 17 31 1 18 23 1 18 34 1 24 19 -2 35 19 -2 23 20 -1 30 20 -2 21 28 1 21 30 1 22 24 1 22 29 1 25 26 1 25 27 1 26 28 1 27 30 1 29 35 1 31 32 1 32 34 1 33 34 1 33 35 1', 'C26H42O7', 466.29, 'P', 'bse09_133_19', 4891, '', '', '1', 55, NULL, NULL),
(19501, '', '2b,15b-dihydroxy-ent-kaur-16-ene 2-O-b-D-glucopyranoside', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:5]24[CH2:6][CH2:7][C@@:8]15[CH2:14][C@H:13]([CH2:12][CH2:11][C@@:9]1([H])[C@:10]2([CH3:20])[CH2:1][C@H:2](O[C@@H:101]3O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]3O)[CH2:3][C@:4]4([CH3:19])[CH3:18])[C:16](=[CH2:17])[C@H:15]5O', '[H][C@]24CC[C@@]15C[C@H](CC[C@@]1([H])[C@]2(C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]4(C)C)C(=C)[C@H]5O', '[H][C@:55]24[CH2:19][CH2:35][C@@:48]15[CH2:37][C@H:43]([CH2:33][CH2:19][C@@:54]1([H])[C@:41]2([CH3:19])[CH2:48][C@H:72](O[C@@H:103]3O[C@H:78]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:75]3O)[CH2:50][C@:35]4([CH3:23])[CH3:34])[C:156](=[CH2:111])[C@H:84]5O', '35 39 H 17.23 -15.44 H 18.44 -13.34 C:17 23.37 -11.68 C:19 14.98 -16.10 C:18 16.95 -16.19 C:20 17.23 -11.68 O 11.17 -6.67 O 16.06 -8.08 O 13.65 -6.67 O 16.06 -10.92 O 21.75 -14.77 C:106 11.17 -8.08 C:12 19.67 -10.21 C:11 18.44 -10.95 C:6 18.44 -15.15 C:7 19.67 -14.45 C:3 14.80 -14.45 C:1 15.99 -12.37 C:14 20.86 -12.37 O 13.59 -12.34 O 12.37 -10.21 C:16 22.00 -11.97 C:2 14.80 -13.05 C:13 20.86 -10.95 C:103 14.83 -8.79 C:104 13.62 -8.08 C:102 14.83 -10.21 C:105 12.37 -8.79 C:15 21.21 -13.46 C:101 13.59 -10.92 C:4 15.99 -15.15 C:5 17.23 -14.45 C:9 18.44 -12.37 C:10 17.23 -13.05 C:8 19.67 -13.05 32 1 -1 33 2 -1 3 22 2 31 4 -2 31 5 -1 34 6 -2 7 12 1 25 8 -2 26 9 -1 27 10 -1 29 11 -1 28 12 -2 13 14 1 13 24 1 14 33 1 15 16 1 15 32 1 16 35 1 17 23 1 17 31 1 18 23 1 18 34 1 24 19 -2 35 19 -2 23 20 -1 30 20 -2 21 28 1 21 30 1 22 24 1 22 29 1 25 26 1 25 27 1 26 28 1 27 30 1 29 35 1 31 32 1 32 34 1 33 34 1 33 35 1', '35 39 H 17.23 -15.44 H 18.44 -13.34 C 23.37 -11.68 C 14.98 -16.10 C 16.95 -16.19 C 17.23 -11.68 O 11.17 -6.67 O 16.06 -8.08 O 13.65 -6.67 O 16.06 -10.92 O 21.75 -14.77 C 11.17 -8.08 C 19.67 -10.21 C 18.44 -10.95 C 18.44 -15.15 C 19.67 -14.45 C 14.80 -14.45 C 15.99 -12.37 C 20.86 -12.37 O 13.59 -12.34 O 12.37 -10.21 C 22.00 -11.97 C 14.80 -13.05 C 20.86 -10.95 C 14.83 -8.79 C 13.62 -8.08 C 14.83 -10.21 C 12.37 -8.79 C 21.21 -13.46 C 13.59 -10.92 C 15.99 -15.15 C 17.23 -14.45 C 18.44 -12.37 C 17.23 -13.05 C 19.67 -13.05 32 1 -1 33 2 -1 3 22 2 31 4 -2 31 5 -1 34 6 -2 7 12 1 25 8 -2 26 9 -1 27 10 -1 29 11 -1 28 12 -2 13 14 1 13 24 1 14 33 1 15 16 1 15 32 1 16 35 1 17 23 1 17 31 1 18 23 1 18 34 1 24 19 -2 35 19 -2 23 20 -1 30 20 -2 21 28 1 21 30 1 22 24 1 22 29 1 25 26 1 25 27 1 26 28 1 27 30 1 29 35 1 31 32 1 32 34 1 33 34 1 33 35 1', '35 39 H 17.23 -15.44 H 18.44 -13.34 C:111 23.37 -11.68 C:23 14.98 -16.10 C:34 16.95 -16.19 C:19 17.23 -11.68 O 11.17 -6.67 O 16.06 -8.08 O 13.65 -6.67 O 16.06 -10.92 O 21.75 -14.77 C:63 11.17 -8.08 C:33 19.67 -10.21 C:19 18.44 -10.95 C:19 18.44 -15.15 C:35 19.67 -14.45 C:50 14.80 -14.45 C:48 15.99 -12.37 C:37 20.86 -12.37 O 13.59 -12.34 O 12.37 -10.21 C:156 22.00 -11.97 C:72 14.80 -13.05 C:43 20.86 -10.95 C:79 14.83 -8.79 C:72 13.62 -8.08 C:75 14.83 -10.21 C:78 12.37 -8.79 C:84 21.21 -13.46 C:103 13.59 -10.92 C:35 15.99 -15.15 C:55 17.23 -14.45 C:54 18.44 -12.37 C:41 17.23 -13.05 C:48 19.67 -13.05 32 1 -1 33 2 -1 3 22 2 31 4 -2 31 5 -1 34 6 -2 7 12 1 25 8 -2 26 9 -1 27 10 -1 29 11 -1 28 12 -2 13 14 1 13 24 1 14 33 1 15 16 1 15 32 1 16 35 1 17 23 1 17 31 1 18 23 1 18 34 1 24 19 -2 35 19 -2 23 20 -1 30 20 -2 21 28 1 21 30 1 22 24 1 22 29 1 25 26 1 25 27 1 26 28 1 27 30 1 29 35 1 31 32 1 32 34 1 33 34 1 33 35 1', 'C26H42O7', 466.29, 'P', 'bse09_133_25', 4891, '', '', '1', 55, NULL, NULL),
(19502, '', '', 'Terpenoids', 'Diterpenoids', 'Kauranes', '[H][C@:5]23[CH2:6][CH2:7][C@@:8]14[CH2:14][C@H:13]([CH2:12][CH2:11][C@@:9]1([H])[C@:10]2([CH3:20])[CH2:1][C@H:2](O)[CH2:3][C@@:4]3([CH3:18])[CH3:19])[C:16](=[CH2:17])[C@H:15]4O', '[H][C@]23CC[C@@]14C[C@H](CC[C@@]1([H])[C@]2(C)C[C@H](O)C[C@@]3(C)C)C(=C)[C@H]4O', '[H][C@:55]23[CH2:19][CH2:35][C@@:48]14[CH2:38][C@H:43]([CH2:33][CH2:19][C@@:54]1([H])[C@:41]2([CH3:19])[CH2:50][C@H:64](O)[CH2:52][C@@:35]3([CH3:34])[CH3:23])[C:156](=[CH2:111])[C@H:84]4O', '24 27 H 15.98 -13.67 H 17.20 -11.56 C:17 22.15 -9.90 C:18 15.70 -14.42 C:19 13.71 -14.33 C:20 15.98 -9.90 O 12.31 -10.55 O 20.52 -13.00 C:12 18.43 -8.42 C:11 17.20 -9.16 C:6 17.20 -13.38 C:7 18.43 -12.67 C:3 13.53 -12.67 C:1 14.74 -10.58 C:14 19.63 -10.58 C:16 20.78 -10.19 C:2 13.53 -11.27 C:13 19.63 -9.16 C:15 19.98 -11.68 C:4 14.74 -13.38 C:5 15.98 -12.67 C:9 17.20 -10.58 C:10 15.98 -11.27 C:8 18.43 -11.27 21 1 -1 22 2 -1 3 16 2 20 4 -1 20 5 -2 23 6 -2 17 7 -1 19 8 -1 9 10 1 9 18 1 10 22 1 11 12 1 11 21 1 12 24 1 13 17 1 13 20 1 14 17 1 14 23 1 18 15 -2 24 15 -2 16 18 1 16 19 1 19 24 1 20 21 1 21 23 1 22 23 1 22 24 1', '24 27 H 15.98 -13.67 H 17.20 -11.56 C 22.15 -9.90 C 15.70 -14.42 C 13.71 -14.33 C 15.98 -9.90 O 12.31 -10.55 O 20.52 -13.00 C 18.43 -8.42 C 17.20 -9.16 C 17.20 -13.38 C 18.43 -12.67 C 13.53 -12.67 C 14.74 -10.58 C 19.63 -10.58 C 20.78 -10.19 C 13.53 -11.27 C 19.63 -9.16 C 19.98 -11.68 C 14.74 -13.38 C 15.98 -12.67 C 17.20 -10.58 C 15.98 -11.27 C 18.43 -11.27 21 1 -1 22 2 -1 3 16 2 20 4 -1 20 5 -2 23 6 -2 17 7 -1 19 8 -1 9 10 1 9 18 1 10 22 1 11 12 1 11 21 1 12 24 1 13 17 1 13 20 1 14 17 1 14 23 1 18 15 -2 24 15 -2 16 18 1 16 19 1 19 24 1 20 21 1 21 23 1 22 23 1 22 24 1', '24 27 H 15.98 -13.67 H 17.20 -11.56 C:111 22.15 -9.90 C:34 15.70 -14.42 C:23 13.71 -14.33 C:19 15.98 -9.90 O 12.31 -10.55 O 20.52 -13.00 C:33 18.43 -8.42 C:19 17.20 -9.16 C:19 17.20 -13.38 C:35 18.43 -12.67 C:52 13.53 -12.67 C:50 14.74 -10.58 C:38 19.63 -10.58 C:156 20.78 -10.19 C:64 13.53 -11.27 C:43 19.63 -9.16 C:84 19.98 -11.68 C:35 14.74 -13.38 C:55 15.98 -12.67 C:54 17.20 -10.58 C:41 15.98 -11.27 C:48 18.43 -11.27 21 1 -1 22 2 -1 3 16 2 20 4 -1 20 5 -2 23 6 -2 17 7 -1 19 8 -1 9 10 1 9 18 1 10 22 1 11 12 1 11 21 1 12 24 1 13 17 1 13 20 1 14 17 1 14 23 1 18 15 -2 24 15 -2 16 18 1 16 19 1 19 24 1 20 21 1 21 23 1 22 23 1 22 24 1', 'C20H32O2', 304.229, 'P', 'bse09_133_25a', 4891, '', '', '1', 55, NULL, NULL),
(19503, 'onitioside A', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH3:14][c:7]3[c:8](O)[c:9]2[CH2:10][C@@:11]([CH3:13])([CH2:12]O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O)[C:1](=O)[c:2]2[c:3]([CH3:15])[c:6]3[CH2:5][CH2:4]O', 'Cc3c(O)c2C[C@@](C)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)c2c(C)c3CCO', '[CH3:13][c:131]3[c:150](O)[c:131]2[CH2:34][C@@:50]([CH3:22])([CH2:74]O[C@@H:104]1O[C@H:77]([CH2:61]O)[C@@H:70](O)[C@H:77](O)[C@H:73]1O)[C:210](=O)[c:138]2[c:128]([CH3:13])[c:137]3[CH2:33][CH2:60]O', '30 32 C:14 12.09 -11.48 C:15 14.55 -7.21 C:13 18.99 -9.04 O 17.59 -7.62 O 9.67 -8.66 O 20.02 -15.69 O 14.55 -12.85 O 24.08 -14.76 O 24.88 -12.14 O 22.99 -10.11 C:4 10.85 -9.35 C:106 21.39 -15.38 C:5 12.09 -8.63 C:12 18.99 -11.07 C:10 17.15 -11.21 O 20.32 -10.76 O 20.86 -13.07 C:1 17.15 -8.91 C:7 13.32 -10.76 C:3 14.55 -8.63 C:8 14.55 -11.48 C:6 13.32 -9.35 C:9 15.79 -10.76 C:2 15.79 -9.35 C:105 21.79 -14.07 C:104 23.12 -13.75 C:103 23.52 -12.45 C:102 22.59 -11.45 C:101 21.26 -11.76 C:11 17.98 -10.06 1 19 1 2 20 1 30 3 -1 4 18 2 5 11 1 6 12 1 7 21 1 26 8 -2 27 9 -1 28 10 -2 11 13 1 25 12 -1 13 22 1 14 16 1 30 14 -2 15 23 1 15 30 1 29 16 -1 17 25 1 17 29 1 18 24 1 18 30 1 19 21 1 19 22 2 20 22 1 20 24 2 21 23 2 23 24 1 25 26 1 26 27 1 27 28 1 28 29 1', '30 32 C 12.09 -11.48 C 14.55 -7.21 C 18.99 -9.04 O 17.59 -7.62 O 9.67 -8.66 O 20.02 -15.69 O 14.55 -12.85 O 24.08 -14.76 O 24.88 -12.14 O 22.99 -10.11 C 10.85 -9.35 C 21.39 -15.38 C 12.09 -8.63 C 18.99 -11.07 C 17.15 -11.21 O 20.32 -10.76 O 20.86 -13.07 C 17.15 -8.91 C 13.32 -10.76 C 14.55 -8.63 C 14.55 -11.48 C 13.32 -9.35 C 15.79 -10.76 C 15.79 -9.35 C 21.79 -14.07 C 23.12 -13.75 C 23.52 -12.45 C 22.59 -11.45 C 21.26 -11.76 C 17.98 -10.06 1 19 1 2 20 1 30 3 -1 4 18 2 5 11 1 6 12 1 7 21 1 26 8 -2 27 9 -1 28 10 -2 11 13 1 25 12 -1 13 22 1 14 16 1 30 14 -2 15 23 1 15 30 1 29 16 -1 17 25 1 17 29 1 18 24 1 18 30 1 19 21 1 19 22 2 20 22 1 20 24 2 21 23 2 23 24 1 25 26 1 26 27 1 27 28 1 28 29 1', '30 32 C:13 12.09 -11.48 C:13 14.55 -7.21 C:22 18.99 -9.04 O 17.59 -7.62 O 9.67 -8.66 O 20.02 -15.69 O 14.55 -12.85 O 24.08 -14.76 O 24.88 -12.14 O 22.99 -10.11 C:60 10.85 -9.35 C:61 21.39 -15.38 C:33 12.09 -8.63 C:74 18.99 -11.07 C:34 17.15 -11.21 O 20.32 -10.76 O 20.86 -13.07 C:210 17.15 -8.91 C:131 13.32 -10.76 C:128 14.55 -8.63 C:150 14.55 -11.48 C:137 13.32 -9.35 C:131 15.79 -10.76 C:138 15.79 -9.35 C:77 21.79 -14.07 C:70 23.12 -13.75 C:77 23.52 -12.45 C:73 22.59 -11.45 C:104 21.26 -11.76 C:50 17.98 -10.06 1 19 1 2 20 1 30 3 -1 4 18 2 5 11 1 6 12 1 7 21 1 26 8 -2 27 9 -1 28 10 -2 11 13 1 25 12 -1 13 22 1 14 16 1 30 14 -2 15 23 1 15 30 1 29 16 -1 17 25 1 17 29 1 18 24 1 18 30 1 19 21 1 19 22 2 20 22 1 20 24 2 21 23 2 23 24 1 25 26 1 26 27 1 27 28 1 28 29 1', 'C21H30O9', 426.219, 'D', 'cpb09_1123_1', 4892, '', '', '1', 55, NULL, NULL),
(19504, 'dennstoside B', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[H][C@:2]15[C:1](=O)[C@:11]([CH3:13])([CH2:12]O)[CH2:10][C@@:9]1(O[C@@H:101]3O[C@H:105]([CH2:106]O)[C@@H:104](O[C:201](=O)[CH:202]=[CH:203][c:204]2[cH:209][cH:208][c:207](O)[cH:206][cH:205]2)[C@H:103](O)[C@H:102]3O[C:102001]([CH3:102002])=O)[CH:8]=[C:7]([CH3:14])[C@@:6]4([CH2:5][CH2:4]4)[C@:3]5([CH3:15])O', '[H][C@]15C(=O)[C@](C)(CO)C[C@@]1(O[C@@H]3O[C@H](CO)[C@@H](OC(=O)C=Cc2ccc(O)cc2)[C@H](O)[C@H]3OC(C)=O)C=C(C)[C@@]4(CC4)[C@]5(C)O', '[H][C@:65]15[C:221](=O)[C@:53]([CH3:21])([CH2:67]O)[CH2:44][C@@:83]1(O[C@@H:97]3O[C@H:76]([CH2:62]O)[C@@H:72](O[C:167](=O)[CH:115]=[CH:146][c:127]2[cH:131][cH:117][c:161](O)[cH:117][cH:131]2)[C@H:74](O)[C@H:74]3O[C:170]([CH3:21])=O)[CH:124]=[C:142]([CH3:20])[C@@:31]4([CH2:8][CH2:8]4)[C@:72]5([CH3:24])O', '45 49 H 22.32 -7.44 C:102002 23.60 -16.32 C:14 18.62 -10.47 C:13 25.49 -8.05 C:15 22.09 -6.45 O 21.14 -16.25 O 16.32 -12.12 O 24.14 -6.59 O 17.55 -10.00 O 25.12 -11.41 O 9.06 -16.32 O 20.01 -15.56 O 20.10 -6.45 C:202 15.14 -14.24 C:203 13.92 -13.56 C:8 21.09 -10.47 C:208 11.50 -16.36 C:206 10.29 -14.27 C:209 12.72 -15.65 C:205 11.50 -13.56 C:106 17.55 -11.41 C:12 25.49 -10.06 C:5 18.48 -8.34 C:4 19.17 -7.18 C:10 23.68 -10.20 O 22.38 -14.24 O 17.55 -14.24 O 20.01 -11.41 O 22.32 -11.32 C:102001 22.38 -15.60 C:201 16.32 -13.52 C:7 19.85 -9.75 C:1 23.68 -7.91 C:207 10.29 -15.65 C:204 12.72 -14.27 C:103 20.01 -14.24 C:105 18.76 -12.12 C:101 21.18 -12.05 C:104 18.76 -13.52 C:102 21.18 -13.52 C:11 24.49 -9.05 C:3 21.09 -7.65 C:2 22.32 -8.34 C:9 22.32 -9.75 C:6 19.85 -8.34 43 1 -2 2 30 1 3 32 1 41 4 -1 42 5 -1 6 30 2 7 31 2 8 33 2 9 21 1 10 22 1 11 34 1 36 12 -1 42 13 -2 14 15 2 14 31 1 15 35 1 16 32 2 16 44 1 17 19 2 17 34 1 18 20 1 18 34 2 19 35 1 20 35 2 37 21 -1 41 22 -2 23 24 1 45 23 -1 45 24 -2 25 41 1 25 44 1 26 30 1 40 26 -2 27 31 1 39 27 -2 28 37 1 28 38 1 38 29 -1 44 29 -2 32 45 1 33 41 1 33 43 1 36 39 1 36 40 1 37 39 1 38 40 1 42 43 1 42 45 1 43 44 1', '45 49 H 22.32 -7.44 C 23.60 -16.32 C 18.62 -10.47 C 25.49 -8.05 C 22.09 -6.45 O 21.14 -16.25 O 16.32 -12.12 O 24.14 -6.59 O 17.55 -10.00 O 25.12 -11.41 O 9.06 -16.32 O 20.01 -15.56 O 20.10 -6.45 C 15.14 -14.24 C 13.92 -13.56 C 21.09 -10.47 C 11.50 -16.36 C 10.29 -14.27 C 12.72 -15.65 C 11.50 -13.56 C 17.55 -11.41 C 25.49 -10.06 C 18.48 -8.34 C 19.17 -7.18 C 23.68 -10.20 O 22.38 -14.24 O 17.55 -14.24 O 20.01 -11.41 O 22.32 -11.32 C 22.38 -15.60 C 16.32 -13.52 C 19.85 -9.75 C 23.68 -7.91 C 10.29 -15.65 C 12.72 -14.27 C 20.01 -14.24 C 18.76 -12.12 C 21.18 -12.05 C 18.76 -13.52 C 21.18 -13.52 C 24.49 -9.05 C 21.09 -7.65 C 22.32 -8.34 C 22.32 -9.75 C 19.85 -8.34 43 1 -2 2 30 1 3 32 1 41 4 -1 42 5 -1 6 30 2 7 31 2 8 33 2 9 21 1 10 22 1 11 34 1 36 12 -1 42 13 -2 14 15 2 14 31 1 15 35 1 16 32 2 16 44 1 17 19 2 17 34 1 18 20 1 18 34 2 19 35 1 20 35 2 37 21 -1 41 22 -2 23 24 1 45 23 -1 45 24 -2 25 41 1 25 44 1 26 30 1 40 26 -2 27 31 1 39 27 -2 28 37 1 28 38 1 38 29 -1 44 29 -2 32 45 1 33 41 1 33 43 1 36 39 1 36 40 1 37 39 1 38 40 1 42 43 1 42 45 1 43 44 1', '45 49 H 22.32 -7.44 C:21 23.60 -16.32 C:20 18.62 -10.47 C:21 25.49 -8.05 C:24 22.09 -6.45 O 21.14 -16.25 O 16.32 -12.12 O 24.14 -6.59 O 17.55 -10.00 O 25.12 -11.41 O 9.06 -16.32 O 20.01 -15.56 O 20.10 -6.45 C:115 15.14 -14.24 C:146 13.92 -13.56 C:124 21.09 -10.47 C:117 11.50 -16.36 C:117 10.29 -14.27 C:131 12.72 -15.65 C:131 11.50 -13.56 C:62 17.55 -11.41 C:67 25.49 -10.06 C:8 18.48 -8.34 C:8 19.17 -7.18 C:44 23.68 -10.20 O 22.38 -14.24 O 17.55 -14.24 O 20.01 -11.41 O 22.32 -11.32 C:170 22.38 -15.60 C:167 16.32 -13.52 C:142 19.85 -9.75 C:221 23.68 -7.91 C:161 10.29 -15.65 C:127 12.72 -14.27 C:74 20.01 -14.24 C:76 18.76 -12.12 C:97 21.18 -12.05 C:72 18.76 -13.52 C:74 21.18 -13.52 C:53 24.49 -9.05 C:72 21.09 -7.65 C:65 22.32 -8.34 C:83 22.32 -9.75 C:31 19.85 -8.34 43 1 -2 2 30 1 3 32 1 41 4 -1 42 5 -1 6 30 2 7 31 2 8 33 2 9 21 1 10 22 1 11 34 1 36 12 -1 42 13 -2 14 15 2 14 31 1 15 35 1 16 32 2 16 44 1 17 19 2 17 34 1 18 20 1 18 34 2 19 35 1 20 35 2 37 21 -1 41 22 -2 23 24 1 45 23 -1 45 24 -2 25 41 1 25 44 1 26 30 1 40 26 -2 27 31 1 39 27 -2 28 37 1 28 38 1 38 29 -1 44 29 -2 32 45 1 33 41 1 33 43 1 36 39 1 36 40 1 37 39 1 38 40 1 42 43 1 42 45 1 43 44 1', 'C32H40O12', 616.343, 'A', 'cpb09_1123_2', 4892, '', '', '1', 55, NULL, NULL),
(19505, '', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH3:14][c:7]2[c:8](O)[c:9]1[CH2:10][C@@:11]([CH3:13])([CH2:12]O)[C:1](=O)[c:2]1[c:3]([CH3:15])[c:6]2[CH2:5][CH2:4]O', 'Cc2c(O)c1C[C@@](C)(CO)C(=O)c1c(C)c2CCO', '[CH3:13][c:132]2[c:150](O)[c:130]1[CH2:34][C@@:51]([CH3:21])([CH2:67]O)[C:211](=O)[c:138]1[c:127]([CH3:13])[c:137]2[CH2:33][CH2:60]O', '19 20 C:14 14.38 -12.88 C:15 16.82 -8.65 C:13 21.22 -10.47 O 19.83 -9.06 O 11.99 -10.09 O 22.53 -12.17 O 16.82 -14.24 C:4 13.15 -10.77 C:12 21.22 -12.48 C:5 14.38 -10.06 C:10 19.39 -12.61 C:1 19.39 -10.34 C:7 15.60 -12.17 C:3 16.82 -10.06 C:8 16.82 -12.88 C:6 15.60 -10.77 C:9 18.05 -12.17 C:2 18.05 -10.77 C:11 20.22 -11.48 1 13 1 2 14 1 19 3 -1 4 12 2 5 8 1 6 9 1 7 15 1 8 10 1 19 9 -2 10 16 1 11 17 1 11 19 1 12 18 1 12 19 1 13 15 1 13 16 2 14 16 1 14 18 2 15 17 2 17 18 1', '19 20 C 14.38 -12.88 C 16.82 -8.65 C 21.22 -10.47 O 19.83 -9.06 O 11.99 -10.09 O 22.53 -12.17 O 16.82 -14.24 C 13.15 -10.77 C 21.22 -12.48 C 14.38 -10.06 C 19.39 -12.61 C 19.39 -10.34 C 15.60 -12.17 C 16.82 -10.06 C 16.82 -12.88 C 15.60 -10.77 C 18.05 -12.17 C 18.05 -10.77 C 20.22 -11.48 1 13 1 2 14 1 19 3 -1 4 12 2 5 8 1 6 9 1 7 15 1 8 10 1 19 9 -2 10 16 1 11 17 1 11 19 1 12 18 1 12 19 1 13 15 1 13 16 2 14 16 1 14 18 2 15 17 2 17 18 1', '19 20 C:13 14.38 -12.88 C:13 16.82 -8.65 C:21 21.22 -10.47 O 19.83 -9.06 O 11.99 -10.09 O 22.53 -12.17 O 16.82 -14.24 C:60 13.15 -10.77 C:67 21.22 -12.48 C:33 14.38 -10.06 C:34 19.39 -12.61 C:211 19.39 -10.34 C:132 15.60 -12.17 C:127 16.82 -10.06 C:150 16.82 -12.88 C:137 15.60 -10.77 C:130 18.05 -12.17 C:138 18.05 -10.77 C:51 20.22 -11.48 1 13 1 2 14 1 19 3 -1 4 12 2 5 8 1 6 9 1 7 15 1 8 10 1 19 9 -2 10 16 1 11 17 1 11 19 1 12 18 1 12 19 1 13 15 1 13 16 2 14 16 1 14 18 2 15 17 2 17 18 1', 'C15H20O4', 264.158, 'D', 'cpb09_1123_1a', 4892, '', '', '1', 55, NULL, NULL),
(19506, '4,12-Bis-n-butanoylalcyopterosin O', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH3:4004][CH2:4003][CH2:4002][C:4001](=O)O[CH2:4][CH2:5][c:6]2[c:7]([CH3:14])[cH:8][c:9]1[CH2:10][C@:11]([CH3:12])([CH3:13])[CH2:1][c:2]1[c:3]2[CH2:15]O[C:15001](=O)[CH2:15002][CH2:15003][CH3:15004]', 'CCCC(=O)OCCc2c(C)cc1C[C@](C)(C)Cc1c2COC(=O)CCC', '[CH3:14][CH2:18][CH2:36][C:173](=O)O[CH2:64][CH2:29][c:133]2[c:130]([CH3:20])[cH:128][c:142]1[CH2:48][C@:40]([CH3:29])([CH3:29])[CH2:47][c:142]1[c:136]2[CH2:62]O[C:173](=O)[CH2:36][CH2:18][CH3:14]', '27 28 C:4004 10.06 -12.08 C:15004 24.44 -7.92 C:14 17.23 -14.93 C:12 24.11 -14.52 C:13 24.11 -12.49 O 13.60 -14.12 O 19.68 -7.92 C:8 19.68 -14.93 C:4003 11.25 -12.76 C:15003 23.24 -8.60 C:4 15.99 -12.76 C:4002 12.43 -12.08 C:15002 22.05 -7.92 C:5 17.23 -12.08 C:15 19.68 -10.65 C:10 22.28 -14.66 C:1 22.28 -12.35 O 14.80 -12.08 O 20.86 -9.97 C:4001 13.60 -12.76 C:15001 20.86 -8.60 C:7 18.47 -14.20 C:9 20.91 -14.20 C:6 18.47 -12.76 C:2 20.91 -12.76 C:3 19.68 -12.08 C:11 23.11 -13.49 1 9 1 2 10 1 3 22 1 27 4 -2 27 5 -1 6 20 2 7 21 2 8 22 2 8 23 1 9 12 1 10 13 1 11 14 1 11 18 1 12 20 1 13 21 1 14 24 1 15 19 1 15 26 1 16 23 1 16 27 1 17 25 1 17 27 1 18 20 1 19 21 1 22 24 1 23 25 2 24 26 2 25 26 1', '27 28 C 10.06 -12.08 C 24.44 -7.92 C 17.23 -14.93 C 24.11 -14.52 C 24.11 -12.49 O 13.60 -14.12 O 19.68 -7.92 C 19.68 -14.93 C 11.25 -12.76 C 23.24 -8.60 C 15.99 -12.76 C 12.43 -12.08 C 22.05 -7.92 C 17.23 -12.08 C 19.68 -10.65 C 22.28 -14.66 C 22.28 -12.35 O 14.80 -12.08 O 20.86 -9.97 C 13.60 -12.76 C 20.86 -8.60 C 18.47 -14.20 C 20.91 -14.20 C 18.47 -12.76 C 20.91 -12.76 C 19.68 -12.08 C 23.11 -13.49 1 9 1 2 10 1 3 22 1 27 4 -2 27 5 -1 6 20 2 7 21 2 8 22 2 8 23 1 9 12 1 10 13 1 11 14 1 11 18 1 12 20 1 13 21 1 14 24 1 15 19 1 15 26 1 16 23 1 16 27 1 17 25 1 17 27 1 18 20 1 19 21 1 22 24 1 23 25 2 24 26 2 25 26 1', '27 28 C:14 10.06 -12.08 C:14 24.44 -7.92 C:20 17.23 -14.93 C:29 24.11 -14.52 C:29 24.11 -12.49 O 13.60 -14.12 O 19.68 -7.92 C:128 19.68 -14.93 C:18 11.25 -12.76 C:18 23.24 -8.60 C:64 15.99 -12.76 C:36 12.43 -12.08 C:36 22.05 -7.92 C:29 17.23 -12.08 C:62 19.68 -10.65 C:48 22.28 -14.66 C:47 22.28 -12.35 O 14.80 -12.08 O 20.86 -9.97 C:173 13.60 -12.76 C:173 20.86 -8.60 C:130 18.47 -14.20 C:142 20.91 -14.20 C:133 18.47 -12.76 C:142 20.91 -12.76 C:136 19.68 -12.08 C:40 23.11 -13.49 1 9 1 2 10 1 3 22 1 27 4 -2 27 5 -1 6 20 2 7 21 2 8 22 2 8 23 1 9 12 1 10 13 1 11 14 1 11 18 1 12 20 1 13 21 1 14 24 1 15 19 1 15 26 1 16 23 1 16 27 1 17 25 1 17 27 1 18 20 1 19 21 1 22 24 1 23 25 2 24 26 2 25 26 1', 'C23H34O4', 374.244, 'C', 'np09_1357_2', 4893, '', '', '1', 55, NULL, NULL),
(19507, '13-Acetoxy-12-acetylalcyopterosin D', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH3:14002][C:14001](=O)O[CH2:14][c:7]2[cH:8][c:9]1[CH2:10][C@:11]([CH3:12])([CH3:13])[CH2:1][c:2]1[c:3]([CH2:15]O[C:15001]([CH3:15002])=O)[c:6]2[CH2:5][CH2:4]Cl', 'CC(=O)OCc2cc1C[C@](C)(C)Cc1c(COC(C)=O)c2CCCl', '[CH3:21][C:171](=O)O[CH2:62][c:131]2[cH:128][c:146]1[CH2:48][C@:40]([CH3:29])([CH3:29])[CH2:47][c:142]1[c:134]([CH2:65]O[C:171]([CH3:21])=O)[c:134]2[CH2:33][CH2:44]Cl', '24 25 C:14002 13.27 -15.63 C:15002 20.43 -7.23 C:12 22.47 -13.80 C:13 22.47 -11.77 O 12.03 -13.52 O 18.08 -7.23 Cl 13.27 -11.38 C:8 18.08 -14.23 C:4 14.45 -12.04 C:5 15.66 -11.38 C:14 15.66 -14.23 C:15 18.08 -9.96 C:10 20.66 -13.94 C:1 20.66 -11.65 O 14.45 -13.52 O 19.26 -9.28 C:14001 13.27 -14.23 C:15001 19.26 -7.91 C:7 16.89 -13.48 C:9 19.30 -13.48 C:6 16.89 -12.04 C:3 18.08 -11.38 C:2 19.30 -12.04 C:11 21.48 -12.78 1 17 1 2 18 1 24 3 -2 24 4 -1 5 17 2 6 18 2 7 9 1 8 19 2 8 20 1 9 10 1 10 21 1 11 15 1 11 19 1 12 16 1 12 22 1 13 20 1 13 24 1 14 23 1 14 24 1 15 17 1 16 18 1 19 21 1 20 23 2 21 22 2 22 23 1', '24 25 C 13.27 -15.63 C 20.43 -7.23 C 22.47 -13.80 C 22.47 -11.77 O 12.03 -13.52 O 18.08 -7.23 Cl 13.27 -11.38 C 18.08 -14.23 C 14.45 -12.04 C 15.66 -11.38 C 15.66 -14.23 C 18.08 -9.96 C 20.66 -13.94 C 20.66 -11.65 O 14.45 -13.52 O 19.26 -9.28 C 13.27 -14.23 C 19.26 -7.91 C 16.89 -13.48 C 19.30 -13.48 C 16.89 -12.04 C 18.08 -11.38 C 19.30 -12.04 C 21.48 -12.78 1 17 1 2 18 1 24 3 -2 24 4 -1 5 17 2 6 18 2 7 9 1 8 19 2 8 20 1 9 10 1 10 21 1 11 15 1 11 19 1 12 16 1 12 22 1 13 20 1 13 24 1 14 23 1 14 24 1 15 17 1 16 18 1 19 21 1 20 23 2 21 22 2 22 23 1', '24 25 C:21 13.27 -15.63 C:21 20.43 -7.23 C:29 22.47 -13.80 C:29 22.47 -11.77 O 12.03 -13.52 O 18.08 -7.23 Cl 13.27 -11.38 C:128 18.08 -14.23 C:44 14.45 -12.04 C:33 15.66 -11.38 C:62 15.66 -14.23 C:65 18.08 -9.96 C:48 20.66 -13.94 C:47 20.66 -11.65 O 14.45 -13.52 O 19.26 -9.28 C:171 13.27 -14.23 C:171 19.26 -7.91 C:131 16.89 -13.48 C:146 19.30 -13.48 C:134 16.89 -12.04 C:134 18.08 -11.38 C:142 19.30 -12.04 C:40 21.48 -12.78 1 17 1 2 18 1 24 3 -2 24 4 -1 5 17 2 6 18 2 7 9 1 8 19 2 8 20 1 9 10 1 10 21 1 11 15 1 11 19 1 12 16 1 12 22 1 13 20 1 13 24 1 14 23 1 14 24 1 15 17 1 16 18 1 19 21 1 20 23 2 21 22 2 22 23 1', 'C19H25ClO4', 352.654, 'C', 'np09_1357_3', 4893, '', '', '1', 55, NULL, NULL),
(19508, '4,12-Bis(acetyl)alcyopterosin O', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH3:4002][C:4001](=O)O[CH2:4][CH2:5][c:6]2[c:7]([CH3:14])[cH:8][c:9]1[CH2:10][C@:11]([CH3:12])([CH3:13])[CH2:1][c:2]1[c:3]2[CH2:15]O[C:15001]([CH3:15002])=O', 'CC(=O)OCCc2c(C)cc1C[C@](C)(C)Cc1c2COC(C)=O', '[CH3:21][C:171](=O)O[CH2:64][CH2:30][c:133]2[c:130]([CH3:20])[cH:128][c:142]1[CH2:48][C@:40]([CH3:29])([CH3:29])[CH2:46][c:142]1[c:136]2[CH2:62]O[C:171]([CH3:21])=O', '23 24 C:4002 12.06 -9.95 C:15002 20.39 -7.92 C:14 15.60 -14.91 C:12 22.44 -14.49 C:13 22.44 -12.45 O 14.45 -9.95 O 18.04 -7.92 C:8 18.04 -14.91 C:4 14.40 -12.72 C:5 15.60 -12.06 C:15 18.04 -10.67 C:10 20.62 -14.63 C:1 20.62 -12.33 O 13.23 -12.06 O 19.22 -9.95 C:4001 13.23 -10.67 C:15001 19.22 -8.60 C:7 16.85 -14.17 C:9 19.26 -14.17 C:6 16.85 -12.72 C:3 18.04 -12.06 C:2 19.26 -12.72 C:11 21.45 -13.47 1 16 1 2 17 1 3 18 1 23 4 -2 23 5 -1 6 16 2 7 17 2 8 18 2 8 19 1 9 10 1 9 14 1 10 20 1 11 15 1 11 21 1 12 19 1 12 23 1 13 22 1 13 23 1 14 16 1 15 17 1 18 20 1 19 22 2 20 21 2 21 22 1', '23 24 C 12.06 -9.95 C 20.39 -7.92 C 15.60 -14.91 C 22.44 -14.49 C 22.44 -12.45 O 14.45 -9.95 O 18.04 -7.92 C 18.04 -14.91 C 14.40 -12.72 C 15.60 -12.06 C 18.04 -10.67 C 20.62 -14.63 C 20.62 -12.33 O 13.23 -12.06 O 19.22 -9.95 C 13.23 -10.67 C 19.22 -8.60 C 16.85 -14.17 C 19.26 -14.17 C 16.85 -12.72 C 18.04 -12.06 C 19.26 -12.72 C 21.45 -13.47 1 16 1 2 17 1 3 18 1 23 4 -2 23 5 -1 6 16 2 7 17 2 8 18 2 8 19 1 9 10 1 9 14 1 10 20 1 11 15 1 11 21 1 12 19 1 12 23 1 13 22 1 13 23 1 14 16 1 15 17 1 18 20 1 19 22 2 20 21 2 21 22 1', '23 24 C:21 12.06 -9.95 C:21 20.39 -7.92 C:20 15.60 -14.91 C:29 22.44 -14.49 C:29 22.44 -12.45 O 14.45 -9.95 O 18.04 -7.92 C:128 18.04 -14.91 C:64 14.40 -12.72 C:30 15.60 -12.06 C:62 18.04 -10.67 C:48 20.62 -14.63 C:46 20.62 -12.33 O 13.23 -12.06 O 19.22 -9.95 C:171 13.23 -10.67 C:171 19.22 -8.60 C:130 16.85 -14.17 C:142 19.26 -14.17 C:133 16.85 -12.72 C:136 18.04 -12.06 C:142 19.26 -12.72 C:40 21.45 -13.47 1 16 1 2 17 1 3 18 1 23 4 -2 23 5 -1 6 16 2 7 17 2 8 18 2 8 19 1 9 10 1 9 14 1 10 20 1 11 15 1 11 21 1 12 19 1 12 23 1 13 22 1 13 23 1 14 16 1 15 17 1 18 20 1 19 22 2 20 21 2 21 22 1', 'C19H26O4', 318.201, 'C', 'np09_1357_4', 4893, '', '', '1', 55, NULL, NULL),
(19509, '12-Acetyl-13-n-butanoxyalcyopterosin D', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH3:14004][CH2:14003][CH2:14002][C:14001](=O)O[CH2:14][c:7]2[cH:8][c:9]1[CH2:10][C@:11]([CH3:12])([CH3:13])[CH2:1][c:2]1[c:3]([CH2:15]O[C:15001]([CH3:15002])=O)[c:6]2[CH2:5][CH2:4]Cl', 'CCCC(=O)OCc2cc1C[C@](C)(C)Cc1c(COC(C)=O)c2CCCl', '[CH3:14][CH2:18][CH2:36][C:174](=O)O[CH2:62][c:131]2[cH:128][c:146]1[CH2:47][C@:40]([CH3:29])([CH3:29])[CH2:47][c:143]1[c:135]([CH2:65]O[C:171]([CH3:21])=O)[c:135]2[CH2:33][CH2:44]Cl', '26 27 C:14004 12.06 -16.66 C:15002 20.43 -6.18 C:12 22.47 -12.75 C:13 22.47 -10.71 O 18.07 -6.18 O 12.06 -12.47 Cl 13.28 -10.32 C:8 18.07 -13.17 C:14003 12.06 -15.26 C:4 14.44 -10.98 C:14002 13.28 -14.56 C:5 15.65 -10.32 C:14 15.65 -13.17 C:15 18.07 -8.90 C:10 20.66 -12.89 C:1 20.66 -10.59 O 19.26 -8.22 O 14.44 -12.47 C:15001 19.26 -6.86 C:14001 13.28 -13.17 C:7 16.88 -12.43 C:9 19.30 -12.43 C:6 16.88 -10.98 C:3 18.07 -10.32 C:2 19.30 -10.98 C:11 21.48 -11.72 1 9 1 2 19 1 26 3 -2 26 4 -1 5 19 2 6 20 2 7 10 1 8 21 2 8 22 1 9 11 1 10 12 1 11 20 1 12 23 1 13 18 1 13 21 1 14 17 1 14 24 1 15 22 1 15 26 1 16 25 1 16 26 1 17 19 1 18 20 1 21 23 1 22 25 2 23 24 2 24 25 1', '26 27 C 12.06 -16.66 C 20.43 -6.18 C 22.47 -12.75 C 22.47 -10.71 O 18.07 -6.18 O 12.06 -12.47 Cl 13.28 -10.32 C 18.07 -13.17 C 12.06 -15.26 C 14.44 -10.98 C 13.28 -14.56 C 15.65 -10.32 C 15.65 -13.17 C 18.07 -8.90 C 20.66 -12.89 C 20.66 -10.59 O 19.26 -8.22 O 14.44 -12.47 C 19.26 -6.86 C 13.28 -13.17 C 16.88 -12.43 C 19.30 -12.43 C 16.88 -10.98 C 18.07 -10.32 C 19.30 -10.98 C 21.48 -11.72 1 9 1 2 19 1 26 3 -2 26 4 -1 5 19 2 6 20 2 7 10 1 8 21 2 8 22 1 9 11 1 10 12 1 11 20 1 12 23 1 13 18 1 13 21 1 14 17 1 14 24 1 15 22 1 15 26 1 16 25 1 16 26 1 17 19 1 18 20 1 21 23 1 22 25 2 23 24 2 24 25 1', '26 27 C:14 12.06 -16.66 C:21 20.43 -6.18 C:29 22.47 -12.75 C:29 22.47 -10.71 O 18.07 -6.18 O 12.06 -12.47 Cl 13.28 -10.32 C:128 18.07 -13.17 C:18 12.06 -15.26 C:44 14.44 -10.98 C:36 13.28 -14.56 C:33 15.65 -10.32 C:62 15.65 -13.17 C:65 18.07 -8.90 C:47 20.66 -12.89 C:47 20.66 -10.59 O 19.26 -8.22 O 14.44 -12.47 C:171 19.26 -6.86 C:174 13.28 -13.17 C:131 16.88 -12.43 C:146 19.30 -12.43 C:135 16.88 -10.98 C:135 18.07 -10.32 C:143 19.30 -10.98 C:40 21.48 -11.72 1 9 1 2 19 1 26 3 -2 26 4 -1 5 19 2 6 20 2 7 10 1 8 21 2 8 22 1 9 11 1 10 12 1 11 20 1 12 23 1 13 18 1 13 21 1 14 17 1 14 24 1 15 22 1 15 26 1 16 25 1 16 26 1 17 19 1 18 20 1 21 23 1 22 25 2 23 24 2 24 25 1', 'C21H29ClO4', 380.675, 'C', 'np09_1357_5', 4893, '', '', '1', 55, NULL, NULL),
(19510, '12-Acetyl-4-n-butanoylalcyopterosin O', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH3:4004][CH2:4003][CH2:4002][C:4001](=O)O[CH2:4][CH2:5][c:6]2[c:7]([CH3:14])[cH:8][c:9]1[CH2:10][C@:11]([CH3:12])([CH3:13])[CH2:1][c:2]1[c:3]2[CH2:15]O[C:15001]([CH3:15002])=O', 'CCCC(=O)OCCc2c(C)cc1C[C@](C)(C)Cc1c2COC(C)=O', '[CH3:14][CH2:18][CH2:36][C:173](=O)O[CH2:64][CH2:29][c:133]2[c:130]([CH3:21])[cH:128][c:142]1[CH2:48][C@:40]([CH3:29])([CH3:29])[CH2:47][c:142]1[c:136]2[CH2:62]O[C:170]([CH3:22])=O', '25 26 C:4004 10.87 -9.93 C:15002 21.64 -7.93 C:14 16.85 -14.91 C:12 23.68 -14.50 C:13 23.68 -12.46 O 19.29 -7.93 O 15.69 -9.96 C:8 19.29 -14.91 C:4003 12.08 -10.65 C:4 15.64 -12.73 C:4002 13.30 -9.96 C:5 16.85 -12.07 C:15 19.29 -10.68 C:10 21.86 -14.63 C:1 21.86 -12.34 O 14.47 -12.07 O 20.47 -9.96 C:15001 20.47 -8.61 C:4001 14.47 -10.68 C:7 18.10 -14.18 C:9 20.51 -14.18 C:6 18.10 -12.73 C:3 19.29 -12.07 C:2 20.51 -12.73 C:11 22.69 -13.48 1 9 1 2 18 1 3 20 1 25 4 -2 25 5 -1 6 18 2 7 19 2 8 20 2 8 21 1 9 11 1 10 12 1 10 16 1 11 19 1 12 22 1 13 17 1 13 23 1 14 21 1 14 25 1 15 24 1 15 25 1 16 19 1 17 18 1 20 22 1 21 24 2 22 23 2 23 24 1', '25 26 C 10.87 -9.93 C 21.64 -7.93 C 16.85 -14.91 C 23.68 -14.50 C 23.68 -12.46 O 19.29 -7.93 O 15.69 -9.96 C 19.29 -14.91 C 12.08 -10.65 C 15.64 -12.73 C 13.30 -9.96 C 16.85 -12.07 C 19.29 -10.68 C 21.86 -14.63 C 21.86 -12.34 O 14.47 -12.07 O 20.47 -9.96 C 20.47 -8.61 C 14.47 -10.68 C 18.10 -14.18 C 20.51 -14.18 C 18.10 -12.73 C 19.29 -12.07 C 20.51 -12.73 C 22.69 -13.48 1 9 1 2 18 1 3 20 1 25 4 -2 25 5 -1 6 18 2 7 19 2 8 20 2 8 21 1 9 11 1 10 12 1 10 16 1 11 19 1 12 22 1 13 17 1 13 23 1 14 21 1 14 25 1 15 24 1 15 25 1 16 19 1 17 18 1 20 22 1 21 24 2 22 23 2 23 24 1', '25 26 C:14 10.87 -9.93 C:22 21.64 -7.93 C:21 16.85 -14.91 C:29 23.68 -14.50 C:29 23.68 -12.46 O 19.29 -7.93 O 15.69 -9.96 C:128 19.29 -14.91 C:18 12.08 -10.65 C:64 15.64 -12.73 C:36 13.30 -9.96 C:29 16.85 -12.07 C:62 19.29 -10.68 C:48 21.86 -14.63 C:47 21.86 -12.34 O 14.47 -12.07 O 20.47 -9.96 C:170 20.47 -8.61 C:173 14.47 -10.68 C:130 18.10 -14.18 C:142 20.51 -14.18 C:133 18.10 -12.73 C:136 19.29 -12.07 C:142 20.51 -12.73 C:40 22.69 -13.48 1 9 1 2 18 1 3 20 1 25 4 -2 25 5 -1 6 18 2 7 19 2 8 20 2 8 21 1 9 11 1 10 12 1 10 16 1 11 19 1 12 22 1 13 17 1 13 23 1 14 21 1 14 25 1 15 24 1 15 25 1 16 19 1 17 18 1 20 22 1 21 24 2 22 23 2 23 24 1', 'C21H30O4', 346.222, 'C', 'np09_1357_6', 4893, '', '', '1', 55, NULL, NULL),
(19511, '12-Acetylalcyopterosin D', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH3:15002][C:15001](=O)O[CH2:15][c:3]2[c:6]([CH2:5][CH2:4]Cl)[c:7]([CH3:14])[cH:8][c:9]1[CH2:10][C@@:11]([CH3:13])([CH3:12])[CH2:1][c:2]12', 'CC(=O)OCc2c(CCCl)c(C)cc1C[C@@](C)(C)Cc12', '[CH3:20][C:171](=O)O[CH2:62][c:134]2[c:133]([CH2:33][CH2:43]Cl)[c:130]([CH3:21])[cH:128][c:143]1[CH2:48][C@@:40]([CH3:29])([CH3:29])[CH2:46][c:142]12', '20 21 C:15002 19.79 -7.96 C:14 15.01 -14.94 C:13 21.82 -12.48 C:12 21.82 -14.52 O 17.43 -7.96 Cl 12.65 -12.09 C:8 17.43 -14.94 C:4 13.80 -12.75 C:5 15.01 -12.09 C:15 17.43 -10.67 C:10 20.02 -14.66 C:1 20.02 -12.36 O 18.62 -10.00 C:15001 18.62 -8.64 C:7 16.24 -14.20 C:9 18.66 -14.20 C:6 16.24 -12.75 C:3 17.43 -12.09 C:2 18.66 -12.75 C:11 20.84 -13.49 1 14 1 2 15 1 20 3 -1 20 4 -2 5 14 2 6 8 1 7 15 2 7 16 1 8 9 1 9 17 1 10 13 1 10 18 1 11 16 1 11 20 1 12 19 1 12 20 1 13 14 1 15 17 1 16 19 2 17 18 2 18 19 1', '20 21 C 19.79 -7.96 C 15.01 -14.94 C 21.82 -12.48 C 21.82 -14.52 O 17.43 -7.96 Cl 12.65 -12.09 C 17.43 -14.94 C 13.80 -12.75 C 15.01 -12.09 C 17.43 -10.67 C 20.02 -14.66 C 20.02 -12.36 O 18.62 -10.00 C 18.62 -8.64 C 16.24 -14.20 C 18.66 -14.20 C 16.24 -12.75 C 17.43 -12.09 C 18.66 -12.75 C 20.84 -13.49 1 14 1 2 15 1 20 3 -1 20 4 -2 5 14 2 6 8 1 7 15 2 7 16 1 8 9 1 9 17 1 10 13 1 10 18 1 11 16 1 11 20 1 12 19 1 12 20 1 13 14 1 15 17 1 16 19 2 17 18 2 18 19 1', '20 21 C:20 19.79 -7.96 C:21 15.01 -14.94 C:29 21.82 -12.48 C:29 21.82 -14.52 O 17.43 -7.96 Cl 12.65 -12.09 C:128 17.43 -14.94 C:43 13.80 -12.75 C:33 15.01 -12.09 C:62 17.43 -10.67 C:48 20.02 -14.66 C:46 20.02 -12.36 O 18.62 -10.00 C:171 18.62 -8.64 C:130 16.24 -14.20 C:143 18.66 -14.20 C:133 16.24 -12.75 C:134 17.43 -12.09 C:142 18.66 -12.75 C:40 20.84 -13.49 1 14 1 2 15 1 20 3 -1 20 4 -2 5 14 2 6 8 1 7 15 2 7 16 1 8 9 1 9 17 1 10 13 1 10 18 1 11 16 1 11 20 1 12 19 1 12 20 1 13 14 1 15 17 1 16 19 2 17 18 2 18 19 1', 'C17H23ClO2', 294.633, 'C', 'np09_1357_7', 4893, '', '', '1', 55, NULL, NULL),
(19512, '12-n-Butanoylalcyopterosin D', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH3:15004][CH2:15003][CH2:15002][C:15001](=O)O[CH2:15][c:3]2[c:6]([CH2:5][CH2:4]Cl)[c:7]([CH3:14])[cH:8][c:9]1[CH2:10][C@:11]([CH3:12])([CH3:13])[CH2:1][c:2]12', 'CCCC(=O)OCc2c(CCCl)c(C)cc1C[C@](C)(C)Cc12', '[CH3:13][CH2:18][CH2:36][C:174](=O)O[CH2:62][c:135]2[c:133]([CH2:32][CH2:45]Cl)[c:131]([CH3:21])[cH:128][c:143]1[CH2:48][C@:40]([CH3:29])([CH3:29])[CH2:46][c:143]12', '22 23 C:15004 22.01 -7.92 C:14 14.80 -14.90 C:12 21.62 -14.48 C:13 21.62 -12.44 O 17.23 -7.92 Cl 12.44 -12.05 C:8 17.23 -14.90 C:15003 20.80 -8.60 C:4 13.59 -12.71 C:15002 19.59 -7.92 C:5 14.80 -12.05 C:15 17.23 -10.63 C:10 19.82 -14.62 C:1 19.82 -12.32 O 18.42 -9.96 C:15001 18.42 -8.60 C:7 16.03 -14.16 C:9 18.46 -14.16 C:6 16.03 -12.71 C:3 17.23 -12.05 C:2 18.46 -12.71 C:11 20.64 -13.45 1 8 1 2 17 1 22 3 -2 22 4 -1 5 16 2 6 9 1 7 17 2 7 18 1 8 10 1 9 11 1 10 16 1 11 19 1 12 15 1 12 20 1 13 18 1 13 22 1 14 21 1 14 22 1 15 16 1 17 19 1 18 21 2 19 20 2 20 21 1', '22 23 C 22.01 -7.92 C 14.80 -14.90 C 21.62 -14.48 C 21.62 -12.44 O 17.23 -7.92 Cl 12.44 -12.05 C 17.23 -14.90 C 20.80 -8.60 C 13.59 -12.71 C 19.59 -7.92 C 14.80 -12.05 C 17.23 -10.63 C 19.82 -14.62 C 19.82 -12.32 O 18.42 -9.96 C 18.42 -8.60 C 16.03 -14.16 C 18.46 -14.16 C 16.03 -12.71 C 17.23 -12.05 C 18.46 -12.71 C 20.64 -13.45 1 8 1 2 17 1 22 3 -2 22 4 -1 5 16 2 6 9 1 7 17 2 7 18 1 8 10 1 9 11 1 10 16 1 11 19 1 12 15 1 12 20 1 13 18 1 13 22 1 14 21 1 14 22 1 15 16 1 17 19 1 18 21 2 19 20 2 20 21 1', '22 23 C:13 22.01 -7.92 C:21 14.80 -14.90 C:29 21.62 -14.48 C:29 21.62 -12.44 O 17.23 -7.92 Cl 12.44 -12.05 C:128 17.23 -14.90 C:18 20.80 -8.60 C:45 13.59 -12.71 C:36 19.59 -7.92 C:32 14.80 -12.05 C:62 17.23 -10.63 C:48 19.82 -14.62 C:46 19.82 -12.32 O 18.42 -9.96 C:174 18.42 -8.60 C:131 16.03 -14.16 C:143 18.46 -14.16 C:133 16.03 -12.71 C:135 17.23 -12.05 C:143 18.46 -12.71 C:40 20.64 -13.45 1 8 1 2 17 1 22 3 -2 22 4 -1 5 16 2 6 9 1 7 17 2 7 18 1 8 10 1 9 11 1 10 16 1 11 19 1 12 15 1 12 20 1 13 18 1 13 22 1 14 21 1 14 22 1 15 16 1 17 19 1 18 21 2 19 20 2 20 21 1', 'C19H27ClO2', 322.655, 'C', 'np09_1357_8', 4893, '', '', '1', 55, NULL, NULL),
(19513, '13-Hydroxyalcyopterosin D', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH3:12][C@:11]2([CH3:13])[CH2:10][c:9]1[cH:8][c:7]([CH2:14]O)[c:6]([CH2:5][CH2:4]Cl)[c:3]([CH2:15]O)[c:2]1[CH2:1]2', 'C[C@]2(C)Cc1cc(CO)c(CCCl)c(CO)c1C2', '[CH3:29][C@:40]2([CH3:29])[CH2:47][c:143]1[cH:126][c:134]([CH2:60]O)[c:9999]([CH2:32][CH2:45]Cl)[c:137]([CH2:64]O)[c:143]1[CH2:48]2', '18 19 C:12 21.85 -13.46 C:13 21.85 -11.43 O 13.86 -13.18 O 18.66 -8.96 Cl 12.70 -11.04 C:8 17.47 -13.88 C:14 15.07 -13.88 C:15 17.47 -9.63 C:4 13.86 -11.70 C:5 15.07 -11.04 C:10 20.05 -13.60 C:1 20.05 -11.31 C:7 16.29 -13.14 C:9 18.70 -13.14 C:3 17.47 -11.04 C:6 16.29 -11.70 C:2 18.70 -11.70 C:11 20.86 -12.44 18 1 -2 18 2 -1 3 7 1 4 8 1 5 9 1 6 13 2 6 14 1 7 13 1 8 15 1 9 10 1 10 16 1 11 14 1 11 18 1 12 17 1 12 18 1 13 16 1 14 17 2 15 16 2 15 17 1', '18 19 C 21.85 -13.46 C 21.85 -11.43 O 13.86 -13.18 O 18.66 -8.96 Cl 12.70 -11.04 C 17.47 -13.88 C 15.07 -13.88 C 17.47 -9.63 C 13.86 -11.70 C 15.07 -11.04 C 20.05 -13.60 C 20.05 -11.31 C 16.29 -13.14 C 18.70 -13.14 C 17.47 -11.04 C 16.29 -11.70 C 18.70 -11.70 C 20.86 -12.44 18 1 -2 18 2 -1 3 7 1 4 8 1 5 9 1 6 13 2 6 14 1 7 13 1 8 15 1 9 10 1 10 16 1 11 14 1 11 18 1 12 17 1 12 18 1 13 16 1 14 17 2 15 16 2 15 17 1', '18 19 C:29 21.85 -13.46 C:29 21.85 -11.43 O 13.86 -13.18 O 18.66 -8.96 Cl 12.70 -11.04 C:126 17.47 -13.88 C:60 15.07 -13.88 C:64 17.47 -9.63 C:45 13.86 -11.70 C:32 15.07 -11.04 C:47 20.05 -13.60 C:48 20.05 -11.31 C:134 16.29 -13.14 C:143 18.70 -13.14 C:137 17.47 -11.04 C 16.29 -11.70 C:143 18.70 -11.70 C:40 20.86 -12.44 18 1 -2 18 2 -1 3 7 1 4 8 1 5 9 1 6 13 2 6 14 1 7 13 1 8 15 1 9 10 1 10 16 1 11 14 1 11 18 1 12 17 1 12 18 1 13 16 1 14 17 2 15 16 2 15 17 1', 'C15H21ClO2', 268.612, 'C', 'np09_1357_9', 4893, '', '', '1', 55, NULL, NULL),
(19514, 'Alcyopterosin P', '', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH3:14][c:7]1[cH:8][c:9]2[CH2:10][C@@:11]([CH3:13])([CH3:12])[C@H:1]3O[C:15](=O)[c:3]([c:6]1[CH2:5][CH2:4]Cl)[c:2]23', 'Cc1cc2C[C@@](C)(C)[C@H]3OC(=O)c(c1CCCl)c23', '[CH3:19][c:9999]1[cH:132][c:139]2[CH2:49][C@@:55]([CH3:26])([CH3:19])[C@H:88]3O[C:162](=O)[c:9999]([c:134]1[CH2:30][CH2:45]Cl)[c:140]23', '18 20 C:14 15.05 -14.01 C:13 21.82 -11.62 C:12 21.82 -13.61 O 17.35 -8.87 Cl 12.64 -11.23 C:8 17.46 -14.01 C:4 13.83 -11.92 C:5 15.05 -11.23 C:10 20.01 -13.75 O 19.50 -10.04 C:15 18.10 -10.04 C:7 16.26 -13.31 C:9 18.67 -13.31 C:6 16.26 -11.92 C:3 17.46 -11.23 C:2 18.67 -11.92 C:1 20.01 -11.49 C:11 20.83 -12.62 1 12 1 18 2 -1 18 3 -2 4 11 2 5 7 1 6 12 2 6 13 1 7 8 1 8 14 1 9 13 1 9 18 1 10 11 1 17 10 -2 11 15 1 12 14 1 13 16 2 14 15 2 15 16 1 16 17 1 17 18 1', '18 20 C 15.05 -14.01 C 21.82 -11.62 C 21.82 -13.61 O 17.35 -8.87 Cl 12.64 -11.23 C 17.46 -14.01 C 13.83 -11.92 C 15.05 -11.23 C 20.01 -13.75 O 19.50 -10.04 C 18.10 -10.04 C 16.26 -13.31 C 18.67 -13.31 C 16.26 -11.92 C 17.46 -11.23 C 18.67 -11.92 C 20.01 -11.49 C 20.83 -12.62 1 12 1 18 2 -1 18 3 -2 4 11 2 5 7 1 6 12 2 6 13 1 7 8 1 8 14 1 9 13 1 9 18 1 10 11 1 17 10 -2 11 15 1 12 14 1 13 16 2 14 15 2 15 16 1 16 17 1 17 18 1', '18 20 C:19 15.05 -14.01 C:26 21.82 -11.62 C:19 21.82 -13.61 O 17.35 -8.87 Cl 12.64 -11.23 C:132 17.46 -14.01 C:45 13.83 -11.92 C:30 15.05 -11.23 C:49 20.01 -13.75 O 19.50 -10.04 C:162 18.10 -10.04 C 16.26 -13.31 C:139 18.67 -13.31 C:134 16.26 -11.92 C 17.46 -11.23 C:140 18.67 -11.92 C:88 20.01 -11.49 C:55 20.83 -12.62 1 12 1 18 2 -1 18 3 -2 4 11 2 5 7 1 6 12 2 6 13 1 7 8 1 8 14 1 9 13 1 9 18 1 10 11 1 17 10 -2 11 15 1 12 14 1 13 16 2 14 15 2 15 16 1 16 17 1 17 18 1', 'C15H17ClO2', 264.612, 'C', 'np09_1357_10', 4893, '', '', '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
(19515, 'Arnamial', '', 'Terpenoids', 'Sesquiterpenoids', 'Protoilludanes', '[H][C@@:9]14[CH2:10][C@:11]([CH3:12])([CH3:13])[CH2:1][C@:2]1([H])[C@@:3]3([CH3:15])[CH2:4][C@@H:5](O[C:101](=O)[c:102]2[c:107]([CH3:108])[c:106](Cl)[c:105](O[CH3:105001])[cH:104][c:103]2O)[C:6]3=[C:7]([CH:14]=O)[C@H:8]4O', '[H][C@@]14C[C@](C)(C)C[C@]1([H])[C@@]3(C)C[C@@H](OC(=O)c2c(C)c(Cl)c(OC)cc2O)C3=C(C=O)[C@H]4O', '[H][C@@:48]14[CH2:40][C@:41]([CH3:30])([CH3:27])[CH2:46][C@:46]1([H])[C@@:40]3([CH3:21])[CH2:46][C@@H:70](O[C:170](=O)[c:105]2[c:139]([CH3:20])[c:116](Cl)[c:160](O[CH3:56])[cH:99][c:164]2O)[C:170]3=[C:133]([CH:191]=O)[C@H:72]4O', '33 36 H 20.97 -14.89 H 20.97 -11.57 C:105001 10.22 -6.76 C:108 14.05 -11.53 C:12 24.23 -14.27 C:13 24.23 -12.20 C:15 20.54 -10.55 O 17.18 -16.09 O 17.00 -8.55 O 15.26 -6.83 O 19.74 -16.09 Cl 11.32 -10.81 C:14 17.21 -14.69 C:104 12.93 -7.48 C:4 18.99 -10.52 C:10 22.36 -14.42 C:1 22.36 -12.06 O 10.59 -8.11 O 16.38 -10.89 C:101 16.01 -9.54 C:7 18.45 -13.97 C:6 18.45 -12.50 C:107 13.67 -10.18 C:103 14.28 -7.83 C:106 12.31 -9.82 C:105 11.94 -8.47 C:102 14.65 -9.18 C:8 19.74 -14.69 C:5 17.74 -11.25 C:11 23.21 -13.23 C:9 20.97 -13.97 C:2 20.97 -12.50 C:3 19.74 -11.78 31 1 -2 32 2 -2 3 18 1 4 23 1 30 5 -2 30 6 -1 33 7 -1 8 13 2 9 20 2 10 24 1 28 11 -2 12 25 1 13 21 1 14 24 1 14 26 2 15 29 1 15 33 1 16 30 1 16 31 1 17 30 1 17 32 1 18 26 1 19 20 1 29 19 -2 20 27 1 21 22 2 21 28 1 22 29 1 22 33 1 23 25 2 23 27 1 24 27 2 25 26 1 28 31 1 31 32 1 32 33 1', '33 36 H 20.97 -14.89 H 20.97 -11.57 C 10.22 -6.76 C 14.05 -11.53 C 24.23 -14.27 C 24.23 -12.20 C 20.54 -10.55 O 17.18 -16.09 O 17.00 -8.55 O 15.26 -6.83 O 19.74 -16.09 Cl 11.32 -10.81 C 17.21 -14.69 C 12.93 -7.48 C 18.99 -10.52 C 22.36 -14.42 C 22.36 -12.06 O 10.59 -8.11 O 16.38 -10.89 C 16.01 -9.54 C 18.45 -13.97 C 18.45 -12.50 C 13.67 -10.18 C 14.28 -7.83 C 12.31 -9.82 C 11.94 -8.47 C 14.65 -9.18 C 19.74 -14.69 C 17.74 -11.25 C 23.21 -13.23 C 20.97 -13.97 C 20.97 -12.50 C 19.74 -11.78 31 1 -2 32 2 -2 3 18 1 4 23 1 30 5 -2 30 6 -1 33 7 -1 8 13 2 9 20 2 10 24 1 28 11 -2 12 25 1 13 21 1 14 24 1 14 26 2 15 29 1 15 33 1 16 30 1 16 31 1 17 30 1 17 32 1 18 26 1 19 20 1 29 19 -2 20 27 1 21 22 2 21 28 1 22 29 1 22 33 1 23 25 2 23 27 1 24 27 2 25 26 1 28 31 1 31 32 1 32 33 1', '33 36 H 20.97 -14.89 H 20.97 -11.57 C:56 10.22 -6.76 C:20 14.05 -11.53 C:30 24.23 -14.27 C:27 24.23 -12.20 C:21 20.54 -10.55 O 17.18 -16.09 O 17.00 -8.55 O 15.26 -6.83 O 19.74 -16.09 Cl 11.32 -10.81 C:191 17.21 -14.69 C:99 12.93 -7.48 C:46 18.99 -10.52 C:40 22.36 -14.42 C:46 22.36 -12.06 O 10.59 -8.11 O 16.38 -10.89 C:170 16.01 -9.54 C:133 18.45 -13.97 C:170 18.45 -12.50 C:139 13.67 -10.18 C:164 14.28 -7.83 C:116 12.31 -9.82 C:160 11.94 -8.47 C:105 14.65 -9.18 C:72 19.74 -14.69 C:70 17.74 -11.25 C:41 23.21 -13.23 C:48 20.97 -13.97 C:46 20.97 -12.50 C:40 19.74 -11.78 31 1 -2 32 2 -2 3 18 1 4 23 1 30 5 -2 30 6 -1 33 7 -1 8 13 2 9 20 2 10 24 1 28 11 -2 12 25 1 13 21 1 14 24 1 14 26 2 15 29 1 15 33 1 16 30 1 16 31 1 17 30 1 17 32 1 18 26 1 19 20 1 29 19 -2 20 27 1 21 22 2 21 28 1 22 29 1 22 33 1 23 25 2 23 27 1 24 27 2 25 26 1 28 31 1 31 32 1 32 33 1', 'C24H29ClO6', 448.722, 'C', 'np09_1888_1', 4894, '', '', '1', 55, NULL, NULL),
(19516, '', '1R,5R,10S,11R,1′R, 2′R, 4′S, 8′S, 9′R-7E-polymaxenolide', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[H][C@@:10]56[CH2:9][C:8]([CH3:19])=[CH:7][C:6](=O)[C@@H:5]4[CH2:115][C@@:109]1([CH2:110][CH2:111][C@:101]3([H])[C@:108]1([H])[CH2:107][C@@:106]([CH3:113])([CH3:114])[CH2:105][C@H:104]2[CH2:103][C@:102]23[CH3:112])O[C:3](=[C:4]4[C:18](=O)O[CH3:18001])[CH2:2][C@H:1]([C:15](=[CH2:16])[CH3:17])[CH2:14][CH:13]=[C:12]([C:20](=O)O5)[C@H:11]6O[C:11001]([CH3:11002])=O', '[H][C@@]56CC(C)=CC(=O)[C@@H]4C[C@@]1(CC[C@]3([H])[C@]1([H])C[C@@](C)(C)C[C@H]2C[C@]23C)OC(=C4C(=O)OC)C[C@H](C(=C)C)CC=C(C(=O)O5)[C@H]6OC(C)=O', '[H][C@@:79]56[CH2:45][C:152]([CH3:19])=[CH:124][C:200](=O)[C@@H:47]4[CH2:35][C@@:89]1([CH2:35][CH2:24][C@:51]3([H])[C@:48]1([H])[CH2:45][C@@:34]([CH3:24])([CH3:34])[CH2:44][C@H:23]2[CH2:25][C@:20]23[CH3:20])O[C:171](=[C:103]4[C:167](=O)O[CH3:21])[CH2:42][C@H:49]([C:150](=[CH2:110])[CH3:21])[CH2:31][CH:152]=[C:126]([C:167](=O)O5)[C@H:75]6O[C:170]([CH3:51])=O', '49 54 H 12.75 -13.16 H 21.45 -8.06 H 20.96 -9.78 C:16 19.02 -17.10 C:18001 14.45 -13.04 C:17 16.51 -17.10 C:11002 10.95 -11.74 C:19 14.02 -8.45 C:113 18.46 -5.75 C:114 17.87 -7.01 C:112 23.56 -8.35 O 12.22 -9.65 O 16.51 -8.45 O 16.77 -13.65 O 12.19 -16.03 C:13 15.28 -14.94 C:7 15.28 -10.63 C:14 16.51 -14.22 C:111 22.49 -10.10 C:110 21.56 -11.17 C:2 19.02 -14.22 C:9 12.75 -10.63 C:105 20.36 -6.00 C:115 19.02 -9.92 C:103 23.16 -6.42 C:107 19.26 -8.32 O 15.41 -11.98 O 14.02 -11.64 O 11.81 -13.40 O 20.24 -12.05 C:15 17.73 -16.38 C:11001 12.19 -11.05 C:8 14.02 -9.92 C:6 16.51 -9.92 C:18 16.77 -12.43 C:20 12.63 -14.67 C:3 19.02 -12.79 C:12 14.02 -14.22 C:4 17.73 -12.05 C:1 17.73 -14.94 C:5 17.73 -10.63 C:104 21.77 -6.32 C:11 14.02 -12.79 C:106 19.26 -6.90 C:10 12.75 -12.15 C:101 21.77 -8.88 C:108 20.36 -9.20 C:102 22.36 -7.60 C:109 20.24 -10.63 45 1 -2 46 2 -1 47 3 -2 4 31 2 5 27 1 6 31 1 7 32 1 8 33 1 44 9 -2 44 10 -1 48 11 -2 12 32 2 13 34 2 14 35 2 15 36 2 16 18 1 16 38 2 17 33 2 17 34 1 18 40 1 19 20 1 19 46 1 20 49 1 21 37 1 21 40 1 22 33 1 22 45 1 23 42 1 23 44 1 41 24 -2 24 49 1 42 25 -1 25 48 1 26 44 1 26 47 1 27 35 1 28 32 1 43 28 -2 29 36 1 29 45 1 30 37 1 49 30 -2 40 31 -2 34 41 1 35 39 1 36 38 1 37 39 2 38 43 1 39 41 1 42 48 1 43 45 1 46 47 1 46 48 1 47 49 1', '49 54 H 12.75 -13.16 H 21.45 -8.06 H 20.96 -9.78 C 19.02 -17.10 C 14.45 -13.04 C 16.51 -17.10 C 10.95 -11.74 C 14.02 -8.45 C 18.46 -5.75 C 17.87 -7.01 C 23.56 -8.35 O 12.22 -9.65 O 16.51 -8.45 O 16.77 -13.65 O 12.19 -16.03 C 15.28 -14.94 C 15.28 -10.63 C 16.51 -14.22 C 22.49 -10.10 C 21.56 -11.17 C 19.02 -14.22 C 12.75 -10.63 C 20.36 -6.00 C 19.02 -9.92 C 23.16 -6.42 C 19.26 -8.32 O 15.41 -11.98 O 14.02 -11.64 O 11.81 -13.40 O 20.24 -12.05 C 17.73 -16.38 C 12.19 -11.05 C 14.02 -9.92 C 16.51 -9.92 C 16.77 -12.43 C 12.63 -14.67 C 19.02 -12.79 C 14.02 -14.22 C 17.73 -12.05 C 17.73 -14.94 C 17.73 -10.63 C 21.77 -6.32 C 14.02 -12.79 C 19.26 -6.90 C 12.75 -12.15 C 21.77 -8.88 C 20.36 -9.20 C 22.36 -7.60 C 20.24 -10.63 45 1 -2 46 2 -1 47 3 -2 4 31 2 5 27 1 6 31 1 7 32 1 8 33 1 44 9 -2 44 10 -1 48 11 -2 12 32 2 13 34 2 14 35 2 15 36 2 16 18 1 16 38 2 17 33 2 17 34 1 18 40 1 19 20 1 19 46 1 20 49 1 21 37 1 21 40 1 22 33 1 22 45 1 23 42 1 23 44 1 41 24 -2 24 49 1 42 25 -1 25 48 1 26 44 1 26 47 1 27 35 1 28 32 1 43 28 -2 29 36 1 29 45 1 30 37 1 49 30 -2 40 31 -2 34 41 1 35 39 1 36 38 1 37 39 2 38 43 1 39 41 1 42 48 1 43 45 1 46 47 1 46 48 1 47 49 1', '49 54 H 12.75 -13.16 H 21.45 -8.06 H 20.96 -9.78 C:110 19.02 -17.10 C:21 14.45 -13.04 C:21 16.51 -17.10 C:51 10.95 -11.74 C:19 14.02 -8.45 C:24 18.46 -5.75 C:34 17.87 -7.01 C:20 23.56 -8.35 O 12.22 -9.65 O 16.51 -8.45 O 16.77 -13.65 O 12.19 -16.03 C:152 15.28 -14.94 C:124 15.28 -10.63 C:31 16.51 -14.22 C:24 22.49 -10.10 C:35 21.56 -11.17 C:42 19.02 -14.22 C:45 12.75 -10.63 C:44 20.36 -6.00 C:35 19.02 -9.92 C:25 23.16 -6.42 C:45 19.26 -8.32 O 15.41 -11.98 O 14.02 -11.64 O 11.81 -13.40 O 20.24 -12.05 C:150 17.73 -16.38 C:170 12.19 -11.05 C:152 14.02 -9.92 C:200 16.51 -9.92 C:167 16.77 -12.43 C:167 12.63 -14.67 C:171 19.02 -12.79 C:126 14.02 -14.22 C:103 17.73 -12.05 C:49 17.73 -14.94 C:47 17.73 -10.63 C:23 21.77 -6.32 C:75 14.02 -12.79 C:34 19.26 -6.90 C:79 12.75 -12.15 C:51 21.77 -8.88 C:48 20.36 -9.20 C:20 22.36 -7.60 C:89 20.24 -10.63 45 1 -2 46 2 -1 47 3 -2 4 31 2 5 27 1 6 31 1 7 32 1 8 33 1 44 9 -2 44 10 -1 48 11 -2 12 32 2 13 34 2 14 35 2 15 36 2 16 18 1 16 38 2 17 33 2 17 34 1 18 40 1 19 20 1 19 46 1 20 49 1 21 37 1 21 40 1 22 33 1 22 45 1 23 42 1 23 44 1 41 24 -2 24 49 1 42 25 -1 25 48 1 26 44 1 26 47 1 27 35 1 28 32 1 43 28 -2 29 36 1 29 45 1 30 37 1 49 30 -2 40 31 -2 34 41 1 35 39 1 36 38 1 37 39 2 38 43 1 39 41 1 42 48 1 43 45 1 46 47 1 46 48 1 47 49 1', 'C38H50O8', 634.426, 'B', 'np09_900_1', 4895, '', '', '1', 55, NULL, NULL),
(19517, '', '7E-5-epipolymaxenolide', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[H][C@@:10]56[CH2:9][C:8]([CH3:19])=[CH:7][C:6](=O)[C@H:5]4[CH2:115][C@@:109]1([CH2:110][CH2:111][C@:101]3([H])[C@:108]1([H])[CH2:107][C@@:106]([CH3:113])([CH3:114])[CH2:105][C@H:104]2[CH2:103][C@:102]23[CH3:112])O[C:3](=[C:4]4[C:18](=O)O[CH3:18001])[CH2:2][C@H:1]([C:15](=[CH2:16])[CH3:17])[CH2:14][CH:13]=[C:12]([C:20](=O)O5)[C@H:11]6O[C:11001]([CH3:11002])=O', '[H][C@@]56CC(C)=CC(=O)[C@H]4C[C@@]1(CC[C@]3([H])[C@]1([H])C[C@@](C)(C)C[C@H]2C[C@]23C)OC(=C4C(=O)OC)C[C@H](C(=C)C)CC=C(C(=O)O5)[C@H]6OC(C)=O', '[H][C@@:82]56[CH2:42][C:151]([CH3:23])=[CH:125][C:201](=O)[C@H:45]4[CH2:28][C@@:89]1([CH2:39][CH2:26][C@:51]3([H])[C@:48]1([H])[CH2:46][C@@:34]([CH3:25])([CH3:34])[CH2:43][C@H:22]2[CH2:24][C@:20]23[CH3:20])O[C:167](=[C:101]4[C:169](=O)O[CH3:21])[CH2:32][C@H:40]([C:148](=[CH2:111])[CH3:22])[CH2:30][CH:153]=[C:125]([C:168](=O)O5)[C@H:75]6O[C:171]([CH3:52])=O', '49 54 H 12.75 -13.16 H 21.45 -8.06 H 20.96 -9.78 C:16 19.02 -17.10 C:18001 14.45 -13.04 C:17 16.51 -17.10 C:11002 10.95 -11.74 C:19 14.02 -8.45 C:113 18.46 -5.75 C:114 17.87 -7.01 C:112 23.56 -8.35 O 12.23 -9.65 O 16.51 -8.45 O 16.77 -13.65 O 12.19 -16.03 C:13 15.28 -14.94 C:7 15.28 -10.63 C:14 16.51 -14.22 C:111 22.49 -10.10 C:110 21.56 -11.17 C:2 19.02 -14.22 C:9 12.75 -10.63 C:105 20.36 -6.00 C:115 19.02 -9.92 C:103 23.16 -6.42 C:107 19.26 -8.32 O 15.41 -11.98 O 14.02 -11.64 O 11.81 -13.40 O 20.24 -12.05 C:15 17.73 -16.38 C:11001 12.19 -11.05 C:8 14.02 -9.92 C:6 16.51 -9.92 C:18 16.77 -12.43 C:20 12.63 -14.67 C:3 19.02 -12.79 C:12 14.02 -14.22 C:4 17.73 -12.05 C:1 17.73 -14.94 C:5 17.73 -10.63 C:104 21.77 -6.32 C:11 14.02 -12.79 C:106 19.26 -6.90 C:10 12.75 -12.15 C:101 21.77 -8.88 C:108 20.36 -9.20 C:102 22.36 -7.60 C:109 20.24 -10.63 45 1 -2 46 2 -1 47 3 -2 4 31 2 5 27 1 6 31 1 7 32 1 8 33 1 44 9 -2 44 10 -1 48 11 -2 12 32 2 13 34 2 14 35 2 15 36 2 16 18 1 16 38 2 17 33 2 17 34 1 18 40 1 19 20 1 19 46 1 20 49 1 21 37 1 21 40 1 22 33 1 22 45 1 23 42 1 23 44 1 41 24 -1 24 49 1 42 25 -1 25 48 1 26 44 1 26 47 1 27 35 1 28 32 1 43 28 -2 29 36 1 29 45 1 30 37 1 49 30 -2 40 31 -2 34 41 1 35 39 1 36 38 1 37 39 2 38 43 1 39 41 1 42 48 1 43 45 1 46 47 1 46 48 1 47 49 1', '49 54 H 12.75 -13.16 H 21.45 -8.06 H 20.96 -9.78 C 19.02 -17.10 C 14.45 -13.04 C 16.51 -17.10 C 10.95 -11.74 C 14.02 -8.45 C 18.46 -5.75 C 17.87 -7.01 C 23.56 -8.35 O 12.23 -9.65 O 16.51 -8.45 O 16.77 -13.65 O 12.19 -16.03 C 15.28 -14.94 C 15.28 -10.63 C 16.51 -14.22 C 22.49 -10.10 C 21.56 -11.17 C 19.02 -14.22 C 12.75 -10.63 C 20.36 -6.00 C 19.02 -9.92 C 23.16 -6.42 C 19.26 -8.32 O 15.41 -11.98 O 14.02 -11.64 O 11.81 -13.40 O 20.24 -12.05 C 17.73 -16.38 C 12.19 -11.05 C 14.02 -9.92 C 16.51 -9.92 C 16.77 -12.43 C 12.63 -14.67 C 19.02 -12.79 C 14.02 -14.22 C 17.73 -12.05 C 17.73 -14.94 C 17.73 -10.63 C 21.77 -6.32 C 14.02 -12.79 C 19.26 -6.90 C 12.75 -12.15 C 21.77 -8.88 C 20.36 -9.20 C 22.36 -7.60 C 20.24 -10.63 45 1 -2 46 2 -1 47 3 -2 4 31 2 5 27 1 6 31 1 7 32 1 8 33 1 44 9 -2 44 10 -1 48 11 -2 12 32 2 13 34 2 14 35 2 15 36 2 16 18 1 16 38 2 17 33 2 17 34 1 18 40 1 19 20 1 19 46 1 20 49 1 21 37 1 21 40 1 22 33 1 22 45 1 23 42 1 23 44 1 41 24 -1 24 49 1 42 25 -1 25 48 1 26 44 1 26 47 1 27 35 1 28 32 1 43 28 -2 29 36 1 29 45 1 30 37 1 49 30 -2 40 31 -2 34 41 1 35 39 1 36 38 1 37 39 2 38 43 1 39 41 1 42 48 1 43 45 1 46 47 1 46 48 1 47 49 1', '49 54 H 12.75 -13.16 H 21.45 -8.06 H 20.96 -9.78 C:111 19.02 -17.10 C:21 14.45 -13.04 C:22 16.51 -17.10 C:52 10.95 -11.74 C:23 14.02 -8.45 C:25 18.46 -5.75 C:34 17.87 -7.01 C:20 23.56 -8.35 O 12.23 -9.65 O 16.51 -8.45 O 16.77 -13.65 O 12.19 -16.03 C:153 15.28 -14.94 C:125 15.28 -10.63 C:30 16.51 -14.22 C:26 22.49 -10.10 C:39 21.56 -11.17 C:32 19.02 -14.22 C:42 12.75 -10.63 C:43 20.36 -6.00 C:28 19.02 -9.92 C:24 23.16 -6.42 C:46 19.26 -8.32 O 15.41 -11.98 O 14.02 -11.64 O 11.81 -13.40 O 20.24 -12.05 C:148 17.73 -16.38 C:171 12.19 -11.05 C:151 14.02 -9.92 C:201 16.51 -9.92 C:169 16.77 -12.43 C:168 12.63 -14.67 C:167 19.02 -12.79 C:125 14.02 -14.22 C:101 17.73 -12.05 C:40 17.73 -14.94 C:45 17.73 -10.63 C:22 21.77 -6.32 C:75 14.02 -12.79 C:34 19.26 -6.90 C:82 12.75 -12.15 C:51 21.77 -8.88 C:48 20.36 -9.20 C:20 22.36 -7.60 C:89 20.24 -10.63 45 1 -2 46 2 -1 47 3 -2 4 31 2 5 27 1 6 31 1 7 32 1 8 33 1 44 9 -2 44 10 -1 48 11 -2 12 32 2 13 34 2 14 35 2 15 36 2 16 18 1 16 38 2 17 33 2 17 34 1 18 40 1 19 20 1 19 46 1 20 49 1 21 37 1 21 40 1 22 33 1 22 45 1 23 42 1 23 44 1 41 24 -1 24 49 1 42 25 -1 25 48 1 26 44 1 26 47 1 27 35 1 28 32 1 43 28 -2 29 36 1 29 45 1 30 37 1 49 30 -2 40 31 -2 34 41 1 35 39 1 36 38 1 37 39 2 38 43 1 39 41 1 42 48 1 43 45 1 46 47 1 46 48 1 47 49 1', 'C38H50O8', 634.426, 'B', 'np09_900_2', 4895, '', '', '1', 55, NULL, NULL),
(19518, 'Polymaxenolide A', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[H][C@@:10]56[CH2:9][C:8]([CH3:19])=[CH:7][C:6](=O)[C@H:5]4[CH2:115][C@@:109]1([CH2:110][CH2:111][C@:101]3([H])[C@:108]1([H])[CH2:107][C@@:106]([CH3:113])([CH3:114])[CH2:105][C@H:104]2[CH2:103][C@:102]23[CH3:112])O[C:3](=[C:4]4[C:18](=O)O[CH3:18001])[CH2:2][C@H:1]([C:15](=[CH2:16])[CH3:17])[CH2:14][CH:13]=[C:12]([C:20](=O)O5)[C@H:11]6O', '[H][C@@]56CC(C)=CC(=O)[C@H]4C[C@@]1(CC[C@]3([H])[C@]1([H])C[C@@](C)(C)C[C@H]2C[C@]23C)OC(=C4C(=O)OC)C[C@H](C(=C)C)CC=C(C(=O)O5)[C@H]6O', '[H][C@@:84]56[CH2:42][C:152]([CH3:22])=[CH:125][C:201](=O)[C@H:45]4[CH2:28][C@@:89]1([CH2:39][CH2:25][C@:52]3([H])[C@:48]1([H])[CH2:45][C@@:34]([CH3:24])([CH3:34])[CH2:43][C@H:22]2[CH2:24][C@:20]23[CH3:20])O[C:167](=[C:101]4[C:169](=O)O[CH3:51])[CH2:32][C@H:40]([C:148](=[CH2:111])[CH3:23])[CH2:29][CH:149]=[C:130]([C:169](=O)O5)[C@H:73]6O', '46 51 H 12.25 -13.17 H 21.03 -8.03 H 20.54 -9.76 C:16 18.58 -17.15 C:18001 13.97 -13.05 C:17 16.05 -17.15 C:19 13.53 -8.42 C:113 18.01 -5.69 C:114 17.42 -6.97 C:112 23.17 -8.32 O 16.05 -8.42 O 16.31 -13.66 O 11.68 -16.06 O 13.97 -11.84 C:13 14.80 -14.96 C:7 14.80 -10.61 C:14 16.05 -14.24 C:111 22.09 -10.08 C:110 21.14 -11.16 C:2 18.58 -14.24 C:9 12.25 -10.61 C:105 19.93 -5.95 C:103 22.77 -6.37 C:115 18.58 -9.89 C:107 18.82 -8.29 O 14.93 -11.98 O 11.30 -13.41 O 19.81 -12.05 C:15 17.28 -16.42 C:8 13.53 -9.89 C:6 16.05 -9.89 C:18 16.31 -12.43 C:20 12.13 -14.69 C:3 18.58 -12.79 C:12 13.53 -14.24 C:4 17.28 -12.05 C:1 17.28 -14.96 C:11 13.53 -12.79 C:104 21.37 -6.27 C:5 17.28 -10.61 C:106 18.82 -6.86 C:10 12.25 -12.15 C:101 21.37 -8.85 C:108 19.93 -9.18 C:102 21.96 -7.56 C:109 19.81 -10.61 42 1 -2 43 2 -1 44 3 -2 4 29 2 5 26 1 6 29 1 7 30 1 41 8 -2 41 9 -1 45 10 -2 11 31 2 12 32 2 13 33 2 38 14 -2 15 17 1 15 35 2 16 30 2 16 31 1 17 37 1 18 19 1 18 43 1 19 46 1 20 34 1 20 37 1 21 30 1 21 42 1 22 39 1 22 41 1 39 23 -1 23 45 1 40 24 -1 24 46 1 25 41 1 25 44 1 26 32 1 27 33 1 27 42 1 28 34 1 46 28 -2 37 29 -2 31 40 1 32 36 1 33 35 1 34 36 2 35 38 1 36 40 1 38 42 1 39 45 1 43 44 1 43 45 1 44 46 1', '46 51 H 12.25 -13.17 H 21.03 -8.03 H 20.54 -9.76 C 18.58 -17.15 C 13.97 -13.05 C 16.05 -17.15 C 13.53 -8.42 C 18.01 -5.69 C 17.42 -6.97 C 23.17 -8.32 O 16.05 -8.42 O 16.31 -13.66 O 11.68 -16.06 O 13.97 -11.84 C 14.80 -14.96 C 14.80 -10.61 C 16.05 -14.24 C 22.09 -10.08 C 21.14 -11.16 C 18.58 -14.24 C 12.25 -10.61 C 19.93 -5.95 C 22.77 -6.37 C 18.58 -9.89 C 18.82 -8.29 O 14.93 -11.98 O 11.30 -13.41 O 19.81 -12.05 C 17.28 -16.42 C 13.53 -9.89 C 16.05 -9.89 C 16.31 -12.43 C 12.13 -14.69 C 18.58 -12.79 C 13.53 -14.24 C 17.28 -12.05 C 17.28 -14.96 C 13.53 -12.79 C 21.37 -6.27 C 17.28 -10.61 C 18.82 -6.86 C 12.25 -12.15 C 21.37 -8.85 C 19.93 -9.18 C 21.96 -7.56 C 19.81 -10.61 42 1 -2 43 2 -1 44 3 -2 4 29 2 5 26 1 6 29 1 7 30 1 41 8 -2 41 9 -1 45 10 -2 11 31 2 12 32 2 13 33 2 38 14 -2 15 17 1 15 35 2 16 30 2 16 31 1 17 37 1 18 19 1 18 43 1 19 46 1 20 34 1 20 37 1 21 30 1 21 42 1 22 39 1 22 41 1 39 23 -1 23 45 1 40 24 -1 24 46 1 25 41 1 25 44 1 26 32 1 27 33 1 27 42 1 28 34 1 46 28 -2 37 29 -2 31 40 1 32 36 1 33 35 1 34 36 2 35 38 1 36 40 1 38 42 1 39 45 1 43 44 1 43 45 1 44 46 1', '46 51 H 12.25 -13.17 H 21.03 -8.03 H 20.54 -9.76 C:111 18.58 -17.15 C:51 13.97 -13.05 C:23 16.05 -17.15 C:22 13.53 -8.42 C:24 18.01 -5.69 C:34 17.42 -6.97 C:20 23.17 -8.32 O 16.05 -8.42 O 16.31 -13.66 O 11.68 -16.06 O 13.97 -11.84 C:149 14.80 -14.96 C:125 14.80 -10.61 C:29 16.05 -14.24 C:25 22.09 -10.08 C:39 21.14 -11.16 C:32 18.58 -14.24 C:42 12.25 -10.61 C:43 19.93 -5.95 C:24 22.77 -6.37 C:28 18.58 -9.89 C:45 18.82 -8.29 O 14.93 -11.98 O 11.30 -13.41 O 19.81 -12.05 C:148 17.28 -16.42 C:152 13.53 -9.89 C:201 16.05 -9.89 C:169 16.31 -12.43 C:169 12.13 -14.69 C:167 18.58 -12.79 C:130 13.53 -14.24 C:101 17.28 -12.05 C:40 17.28 -14.96 C:73 13.53 -12.79 C:22 21.37 -6.27 C:45 17.28 -10.61 C:34 18.82 -6.86 C:84 12.25 -12.15 C:52 21.37 -8.85 C:48 19.93 -9.18 C:20 21.96 -7.56 C:89 19.81 -10.61 42 1 -2 43 2 -1 44 3 -2 4 29 2 5 26 1 6 29 1 7 30 1 41 8 -2 41 9 -1 45 10 -2 11 31 2 12 32 2 13 33 2 38 14 -2 15 17 1 15 35 2 16 30 2 16 31 1 17 37 1 18 19 1 18 43 1 19 46 1 20 34 1 20 37 1 21 30 1 21 42 1 22 39 1 22 41 1 39 23 -1 23 45 1 40 24 -1 24 46 1 25 41 1 25 44 1 26 32 1 27 33 1 27 42 1 28 34 1 46 28 -2 37 29 -2 31 40 1 32 36 1 33 35 1 34 36 2 35 38 1 36 40 1 38 42 1 39 45 1 43 44 1 43 45 1 44 46 1', 'C36H48O7', 592.405, 'B', 'np09_900_3', 4895, '', '', '1', 55, NULL, NULL),
(19519, 'Polymaxenolide B', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[H][C@@:10]56[CH:11]=[C:12]([CH2:13][CH2:14][C@@H:1]([C:15](=[CH2:16])[CH3:17])[CH2:2][C:3]4=[C:4]([C:18](=O)O[CH3:18001])[C@@H:5]([CH2:115][C@@:109]1([CH2:110][CH2:111][C@:101]3([H])[C@:108]1([H])[CH2:107][C@:106]([CH3:114])([CH3:113])[CH2:105][C@H:104]2[CH2:103][C@:102]23[CH3:112])O4)[C:6](=O)[CH:7]=[C:8]([CH3:19])[CH2:9]5)[C:20](=O)O6', '[H][C@@]56C=C(CC[C@@H](C(=C)C)CC4=C(C(=O)OC)[C@@H](C[C@@]1(CC[C@]3([H])[C@]1([H])C[C@](C)(C)C[C@H]2C[C@]23C)O4)C(=O)C=C(C)C5)C(=O)O6', '[H][C@@:78]56[CH:148]=[C:135]([CH2:23][CH2:29][C@@H:46]([C:148](=[CH2:113])[CH3:20])[CH2:41][C:171]4=[C:101]([C:167](=O)O[CH3:51])[C@@H:47]([CH2:30][C@@:89]1([CH2:36][CH2:24][C@:50]3([H])[C@:48]1([H])[CH2:44][C@:34]([CH3:34])([CH3:24])[CH2:44][C@H:23]2[CH2:24][C@:20]23[CH3:20])O4)[C:201](=O)[CH:122]=[C:150]([CH3:22])[CH2:40]5)[C:173](=O)O6', '45 50 H 12.30 -13.14 H 21.04 -8.04 H 20.55 -9.76 C:16 18.61 -17.11 C:18001 13.99 -13.02 C:17 16.06 -17.11 C:19 12.71 -8.27 C:114 17.44 -7.00 C:113 18.03 -5.73 C:112 23.16 -8.32 O 16.57 -8.52 O 11.73 -16.04 O 16.34 -13.65 C:7 14.68 -9.31 C:11 13.57 -12.78 C:13 14.83 -14.93 C:14 16.06 -14.22 C:111 22.07 -10.07 C:110 21.15 -11.16 C:2 18.61 -14.22 C:9 12.30 -10.60 C:105 19.95 -5.98 C:103 22.76 -6.40 C:115 18.61 -9.89 C:107 18.84 -8.27 O 14.96 -11.97 O 11.35 -13.39 O 19.83 -12.04 C:15 17.30 -16.39 C:8 13.37 -9.50 C:6 16.06 -9.89 C:20 12.18 -14.66 C:18 16.34 -12.42 C:12 13.57 -14.22 C:3 18.61 -12.78 C:4 17.30 -12.04 C:1 17.30 -14.93 C:5 17.30 -10.60 C:104 21.36 -6.30 C:106 18.84 -6.88 C:10 12.30 -12.14 C:101 21.36 -8.86 C:108 19.95 -9.19 C:102 21.94 -7.58 C:109 19.83 -10.60 41 1 -2 42 2 -1 43 3 -2 4 29 2 5 26 1 6 29 1 7 30 1 40 8 -1 40 9 -2 44 10 -2 11 31 2 12 32 2 13 33 2 14 30 2 14 31 1 15 34 2 15 41 1 16 17 1 16 34 1 17 37 1 18 19 1 18 42 1 19 45 1 20 35 1 20 37 1 21 30 1 21 41 1 22 39 1 22 40 1 39 23 -1 23 44 1 38 24 -2 24 45 1 25 40 1 25 43 1 26 33 1 27 32 1 27 41 1 28 35 1 45 28 -2 37 29 -2 31 38 1 32 34 1 33 36 1 35 36 2 36 38 1 39 44 1 42 43 1 42 44 1 43 45 1', '45 50 H 12.30 -13.14 H 21.04 -8.04 H 20.55 -9.76 C 18.61 -17.11 C 13.99 -13.02 C 16.06 -17.11 C 12.71 -8.27 C 17.44 -7.00 C 18.03 -5.73 C 23.16 -8.32 O 16.57 -8.52 O 11.73 -16.04 O 16.34 -13.65 C 14.68 -9.31 C 13.57 -12.78 C 14.83 -14.93 C 16.06 -14.22 C 22.07 -10.07 C 21.15 -11.16 C 18.61 -14.22 C 12.30 -10.60 C 19.95 -5.98 C 22.76 -6.40 C 18.61 -9.89 C 18.84 -8.27 O 14.96 -11.97 O 11.35 -13.39 O 19.83 -12.04 C 17.30 -16.39 C 13.37 -9.50 C 16.06 -9.89 C 12.18 -14.66 C 16.34 -12.42 C 13.57 -14.22 C 18.61 -12.78 C 17.30 -12.04 C 17.30 -14.93 C 17.30 -10.60 C 21.36 -6.30 C 18.84 -6.88 C 12.30 -12.14 C 21.36 -8.86 C 19.95 -9.19 C 21.94 -7.58 C 19.83 -10.60 41 1 -2 42 2 -1 43 3 -2 4 29 2 5 26 1 6 29 1 7 30 1 40 8 -1 40 9 -2 44 10 -2 11 31 2 12 32 2 13 33 2 14 30 2 14 31 1 15 34 2 15 41 1 16 17 1 16 34 1 17 37 1 18 19 1 18 42 1 19 45 1 20 35 1 20 37 1 21 30 1 21 41 1 22 39 1 22 40 1 39 23 -1 23 44 1 38 24 -2 24 45 1 25 40 1 25 43 1 26 33 1 27 32 1 27 41 1 28 35 1 45 28 -2 37 29 -2 31 38 1 32 34 1 33 36 1 35 36 2 36 38 1 39 44 1 42 43 1 42 44 1 43 45 1', '45 50 H 12.30 -13.14 H 21.04 -8.04 H 20.55 -9.76 C:113 18.61 -17.11 C:51 13.99 -13.02 C:20 16.06 -17.11 C:22 12.71 -8.27 C:34 17.44 -7.00 C:24 18.03 -5.73 C:20 23.16 -8.32 O 16.57 -8.52 O 11.73 -16.04 O 16.34 -13.65 C:122 14.68 -9.31 C:148 13.57 -12.78 C:23 14.83 -14.93 C:29 16.06 -14.22 C:24 22.07 -10.07 C:36 21.15 -11.16 C:41 18.61 -14.22 C:40 12.30 -10.60 C:44 19.95 -5.98 C:24 22.76 -6.40 C:30 18.61 -9.89 C:44 18.84 -8.27 O 14.96 -11.97 O 11.35 -13.39 O 19.83 -12.04 C:148 17.30 -16.39 C:150 13.37 -9.50 C:201 16.06 -9.89 C:173 12.18 -14.66 C:167 16.34 -12.42 C:135 13.57 -14.22 C:171 18.61 -12.78 C:101 17.30 -12.04 C:46 17.30 -14.93 C:47 17.30 -10.60 C:23 21.36 -6.30 C:34 18.84 -6.88 C:78 12.30 -12.14 C:50 21.36 -8.86 C:48 19.95 -9.19 C:20 21.94 -7.58 C:89 19.83 -10.60 41 1 -2 42 2 -1 43 3 -2 4 29 2 5 26 1 6 29 1 7 30 1 40 8 -1 40 9 -2 44 10 -2 11 31 2 12 32 2 13 33 2 14 30 2 14 31 1 15 34 2 15 41 1 16 17 1 16 34 1 17 37 1 18 19 1 18 42 1 19 45 1 20 35 1 20 37 1 21 30 1 21 41 1 22 39 1 22 40 1 39 23 -1 23 44 1 38 24 -2 24 45 1 25 40 1 25 43 1 26 33 1 27 32 1 27 41 1 28 35 1 45 28 -2 37 29 -2 31 38 1 32 34 1 33 36 1 35 36 2 36 38 1 39 44 1 42 43 1 42 44 1 43 45 1', 'C36H48O6', 576.405, 'B', 'np09_900_4', 4895, '', '', '1', 55, NULL, NULL),
(19520, 'Polymaxenolide C', '', 'Terpenoids', 'Diterpenoids', 'Cembranes', '[H][C@@:10]56[CH:11]=[C:12]([CH2:13][CH2:14][C@@H:1]([C:15](=[CH2:16])[CH3:17])[CH2:2][C:3]4=[C:4]([C:18](=O)O[CH3:18001])[C@@H:5]([CH2:115][C@@:109]1([CH2:110][CH2:111][C@:101]3([H])[C@:108]1([H])[CH2:107][C@:106]([CH3:114])([CH3:113])[CH2:105][C@H:104]2[CH2:103][C@:102]23[CH3:112])O4)[C:6](=O)[CH:7]=[C:8]([CH3:19])[CH2:9]5)[C:20](=O)O6', '[H][C@@]56C=C(CC[C@@H](C(=C)C)CC4=C(C(=O)OC)[C@@H](C[C@@]1(CC[C@]3([H])[C@]1([H])C[C@](C)(C)C[C@H]2C[C@]23C)O4)C(=O)C=C(C)C5)C(=O)O6', '[H][C@@:78]56[CH:146]=[C:136]([CH2:22][CH2:28][C@@H:47]([C:147](=[CH2:113])[CH3:20])[CH2:41][C:171]4=[C:102]([C:167](=O)O[CH3:51])[C@@H:46]([CH2:30][C@@:88]1([CH2:35][CH2:24][C@:49]3([H])[C@:48]1([H])[CH2:46][C@:34]([CH3:35])([CH3:25])[CH2:44][C@H:22]2[CH2:24][C@:21]23[CH3:20])O4)[C:201](=O)[CH:126]=[C:149]([CH3:19])[CH2:46]5)[C:173](=O)O6', '45 50 H 12.29 -13.15 H 21.03 -8.03 H 20.54 -9.76 C:16 18.59 -17.10 C:18001 13.99 -13.03 C:17 16.06 -17.10 C:19 13.56 -8.42 C:114 17.43 -6.99 C:113 18.02 -5.72 C:112 23.14 -8.32 O 16.06 -8.42 O 11.72 -16.03 O 16.33 -13.64 C:7 14.83 -10.60 C:11 13.56 -12.77 C:13 14.83 -14.93 C:14 16.06 -14.21 C:111 22.06 -10.07 C:110 21.14 -11.15 C:2 18.59 -14.21 C:9 12.29 -10.60 C:105 19.93 -5.97 C:103 22.74 -6.39 C:115 18.59 -9.89 C:107 18.83 -8.29 O 14.96 -11.96 O 11.34 -13.39 O 19.81 -12.03 C:15 17.29 -16.38 C:8 13.56 -9.89 C:6 16.06 -9.89 C:20 12.17 -14.66 C:18 16.33 -12.41 C:12 13.56 -14.21 C:3 18.59 -12.77 C:4 17.29 -12.03 C:1 17.29 -14.93 C:5 17.29 -10.60 C:104 21.35 -6.29 C:106 18.83 -6.88 C:10 12.29 -12.13 C:101 21.35 -8.86 C:108 19.93 -9.18 C:102 21.93 -7.57 C:109 19.81 -10.60 41 1 -2 42 2 -1 43 3 -2 4 29 2 5 26 1 6 29 1 7 30 1 40 8 -1 40 9 -2 44 10 -2 11 31 2 12 32 2 13 33 2 14 30 2 14 31 1 15 34 2 15 41 1 16 17 1 16 34 1 17 37 1 18 19 1 18 42 1 19 45 1 20 35 1 20 37 1 21 30 1 21 41 1 22 39 1 22 40 1 39 23 -1 23 44 1 38 24 -2 24 45 1 25 40 1 25 43 1 26 33 1 27 32 1 27 41 1 28 35 1 45 28 -2 37 29 -2 31 38 1 32 34 1 33 36 1 35 36 2 36 38 1 39 44 1 42 43 1 42 44 1 43 45 1', '45 50 H 12.29 -13.15 H 21.03 -8.03 H 20.54 -9.76 C 18.59 -17.10 C 13.99 -13.03 C 16.06 -17.10 C 13.56 -8.42 C 17.43 -6.99 C 18.02 -5.72 C 23.14 -8.32 O 16.06 -8.42 O 11.72 -16.03 O 16.33 -13.64 C 14.83 -10.60 C 13.56 -12.77 C 14.83 -14.93 C 16.06 -14.21 C 22.06 -10.07 C 21.14 -11.15 C 18.59 -14.21 C 12.29 -10.60 C 19.93 -5.97 C 22.74 -6.39 C 18.59 -9.89 C 18.83 -8.29 O 14.96 -11.96 O 11.34 -13.39 O 19.81 -12.03 C 17.29 -16.38 C 13.56 -9.89 C 16.06 -9.89 C 12.17 -14.66 C 16.33 -12.41 C 13.56 -14.21 C 18.59 -12.77 C 17.29 -12.03 C 17.29 -14.93 C 17.29 -10.60 C 21.35 -6.29 C 18.83 -6.88 C 12.29 -12.13 C 21.35 -8.86 C 19.93 -9.18 C 21.93 -7.57 C 19.81 -10.60 41 1 -2 42 2 -1 43 3 -2 4 29 2 5 26 1 6 29 1 7 30 1 40 8 -1 40 9 -2 44 10 -2 11 31 2 12 32 2 13 33 2 14 30 2 14 31 1 15 34 2 15 41 1 16 17 1 16 34 1 17 37 1 18 19 1 18 42 1 19 45 1 20 35 1 20 37 1 21 30 1 21 41 1 22 39 1 22 40 1 39 23 -1 23 44 1 38 24 -2 24 45 1 25 40 1 25 43 1 26 33 1 27 32 1 27 41 1 28 35 1 45 28 -2 37 29 -2 31 38 1 32 34 1 33 36 1 35 36 2 36 38 1 39 44 1 42 43 1 42 44 1 43 45 1', '45 50 H 12.29 -13.15 H 21.03 -8.03 H 20.54 -9.76 C:113 18.59 -17.10 C:51 13.99 -13.03 C:20 16.06 -17.10 C:19 13.56 -8.42 C:35 17.43 -6.99 C:25 18.02 -5.72 C:20 23.14 -8.32 O 16.06 -8.42 O 11.72 -16.03 O 16.33 -13.64 C:126 14.83 -10.60 C:146 13.56 -12.77 C:22 14.83 -14.93 C:28 16.06 -14.21 C:24 22.06 -10.07 C:35 21.14 -11.15 C:41 18.59 -14.21 C:46 12.29 -10.60 C:44 19.93 -5.97 C:24 22.74 -6.39 C:30 18.59 -9.89 C:46 18.83 -8.29 O 14.96 -11.96 O 11.34 -13.39 O 19.81 -12.03 C:147 17.29 -16.38 C:149 13.56 -9.89 C:201 16.06 -9.89 C:173 12.17 -14.66 C:167 16.33 -12.41 C:136 13.56 -14.21 C:171 18.59 -12.77 C:102 17.29 -12.03 C:47 17.29 -14.93 C:46 17.29 -10.60 C:22 21.35 -6.29 C:34 18.83 -6.88 C:78 12.29 -12.13 C:49 21.35 -8.86 C:48 19.93 -9.18 C:21 21.93 -7.57 C:88 19.81 -10.60 41 1 -2 42 2 -1 43 3 -2 4 29 2 5 26 1 6 29 1 7 30 1 40 8 -1 40 9 -2 44 10 -2 11 31 2 12 32 2 13 33 2 14 30 2 14 31 1 15 34 2 15 41 1 16 17 1 16 34 1 17 37 1 18 19 1 18 42 1 19 45 1 20 35 1 20 37 1 21 30 1 21 41 1 22 39 1 22 40 1 39 23 -1 23 44 1 38 24 -2 24 45 1 25 40 1 25 43 1 26 33 1 27 32 1 27 41 1 28 35 1 45 28 -2 37 29 -2 31 38 1 32 34 1 33 36 1 35 36 2 36 38 1 39 44 1 42 43 1 42 44 1 43 45 1', 'C36H48O6', 576.405, 'B+B', 'np09_900_5', 4895, '', '', '1', 55, NULL, NULL),
(19521, 'Russujaponol G', '', 'Terpenoids', 'Sesquiterpenoids', 'Protoilludanes', '[H][C@:9]23[CH:8]=[C:7]([CH3:14])[C@:6]1(O)[CH2:5][CH2:4][C@:3]1([CH3:15])[C@@:2]2(O)[CH2:1][C@@:11]([CH3:13])([CH2:12]O)[CH2:10]3', '[H][C@]23C=C(C)[C@]1(O)CC[C@]1(C)[C@@]2(O)C[C@@](C)(CO)C3', '[H][C@:48]23[CH:128]=[C:137]([CH3:18])[C@:75]1(O)[CH2:34][CH2:24][C@:51]1([CH3:17])[C@@:84]2(O)[CH2:45][C@@:44]([CH3:29])([CH2:73]O)[CH2:42]3', '19 21 H 17.59 -13.24 C:14 13.89 -13.04 C:13 20.81 -10.57 C:15 17.17 -8.93 O 20.43 -13.97 O 13.72 -10.68 O 17.59 -9.68 C:8 16.36 -13.04 C:12 20.81 -12.63 C:4 15.65 -8.90 C:5 14.40 -9.63 C:10 18.95 -12.78 C:1 18.95 -10.43 C:7 15.11 -12.33 C:9 17.59 -12.33 C:11 19.79 -11.59 C:3 16.36 -10.15 C:6 15.11 -10.87 C:2 17.59 -10.87 15 1 -2 2 14 1 16 3 -2 17 4 -1 5 9 1 18 6 -1 19 7 -2 8 14 2 8 15 1 16 9 -1 10 11 1 10 17 1 11 18 1 12 15 1 12 16 1 13 16 1 13 19 1 14 18 1 15 19 1 17 18 1 17 19 1', '19 21 H 17.59 -13.24 C 13.89 -13.04 C 20.81 -10.57 C 17.17 -8.93 O 20.43 -13.97 O 13.72 -10.68 O 17.59 -9.68 C 16.36 -13.04 C 20.81 -12.63 C 15.65 -8.90 C 14.40 -9.63 C 18.95 -12.78 C 18.95 -10.43 C 15.11 -12.33 C 17.59 -12.33 C 19.79 -11.59 C 16.36 -10.15 C 15.11 -10.87 C 17.59 -10.87 15 1 -2 2 14 1 16 3 -2 17 4 -1 5 9 1 18 6 -1 19 7 -2 8 14 2 8 15 1 16 9 -1 10 11 1 10 17 1 11 18 1 12 15 1 12 16 1 13 16 1 13 19 1 14 18 1 15 19 1 17 18 1 17 19 1', '19 21 H 17.59 -13.24 C:18 13.89 -13.04 C:29 20.81 -10.57 C:17 17.17 -8.93 O 20.43 -13.97 O 13.72 -10.68 O 17.59 -9.68 C:128 16.36 -13.04 C:73 20.81 -12.63 C:24 15.65 -8.90 C:34 14.40 -9.63 C:42 18.95 -12.78 C:45 18.95 -10.43 C:137 15.11 -12.33 C:48 17.59 -12.33 C:44 19.79 -11.59 C:51 16.36 -10.15 C:75 15.11 -10.87 C:84 17.59 -10.87 15 1 -2 2 14 1 16 3 -2 17 4 -1 5 9 1 18 6 -1 19 7 -2 8 14 2 8 15 1 16 9 -1 10 11 1 10 17 1 11 18 1 12 15 1 12 16 1 13 16 1 13 19 1 14 18 1 15 19 1 17 18 1 17 19 1', 'C15H24O3', 252.167, 'P', 'cpb09_311_1', 4896, '', '', '1', 55, NULL, NULL),
(19522, 'Russujaponol H', '', 'Terpenoids', 'Sesquiterpenoids', 'Protoilludanes', '[H][C@@:9]13[CH2:10][C@:11]([CH3:13])([CH3:12])[CH2:1][C@:2]1([H])[C@@:3]2([CH3:15])[CH2:4][CH2:5][C:6]2=[C:7]([CH2:14]O)[C@H:8]3O', '[H][C@@]13C[C@](C)(C)C[C@]1([H])[C@@]2(C)CCC2=C(CO)[C@H]3O', '[H][C@@:52]13[CH2:47][C@:40]([CH3:27])([CH3:29])[CH2:42][C@:47]1([H])[C@@:46]2([CH3:20])[CH2:37][CH2:26][C:144]2=[C:132]([CH2:59]O)[C@H:74]3O', '19 21 H 18.10 -13.01 H 18.10 -9.54 C:13 21.34 -10.33 C:12 21.34 -12.40 C:15 17.68 -8.68 O 13.16 -12.10 O 16.86 -14.21 C:14 14.38 -12.81 C:5 14.90 -9.39 C:4 16.15 -8.65 C:10 19.47 -12.55 C:1 19.47 -10.19 C:7 15.60 -12.10 C:6 15.60 -10.63 C:8 16.86 -12.81 C:11 20.31 -11.35 C:9 18.10 -12.10 C:3 16.86 -9.91 C:2 18.10 -10.63 17 1 -2 19 2 -2 16 3 -2 16 4 -1 18 5 -1 6 8 1 15 7 -2 8 13 1 9 10 1 9 14 1 10 18 1 11 16 1 11 17 1 12 16 1 12 19 1 13 14 2 13 15 1 14 18 1 15 17 1 17 19 1 18 19 1', '19 21 H 18.10 -13.01 H 18.10 -9.54 C 21.34 -10.33 C 21.34 -12.40 C 17.68 -8.68 O 13.16 -12.10 O 16.86 -14.21 C 14.38 -12.81 C 14.90 -9.39 C 16.15 -8.65 C 19.47 -12.55 C 19.47 -10.19 C 15.60 -12.10 C 15.60 -10.63 C 16.86 -12.81 C 20.31 -11.35 C 18.10 -12.10 C 16.86 -9.91 C 18.10 -10.63 17 1 -2 19 2 -2 16 3 -2 16 4 -1 18 5 -1 6 8 1 15 7 -2 8 13 1 9 10 1 9 14 1 10 18 1 11 16 1 11 17 1 12 16 1 12 19 1 13 14 2 13 15 1 14 18 1 15 17 1 17 19 1 18 19 1', '19 21 H 18.10 -13.01 H 18.10 -9.54 C:27 21.34 -10.33 C:29 21.34 -12.40 C:20 17.68 -8.68 O 13.16 -12.10 O 16.86 -14.21 C:59 14.38 -12.81 C:26 14.90 -9.39 C:37 16.15 -8.65 C:47 19.47 -12.55 C:42 19.47 -10.19 C:132 15.60 -12.10 C:144 15.60 -10.63 C:74 16.86 -12.81 C:40 20.31 -11.35 C:52 18.10 -12.10 C:46 16.86 -9.91 C:47 18.10 -10.63 17 1 -2 19 2 -2 16 3 -2 16 4 -1 18 5 -1 6 8 1 15 7 -2 8 13 1 9 10 1 9 14 1 10 18 1 11 16 1 11 17 1 12 16 1 12 19 1 13 14 2 13 15 1 14 18 1 15 17 1 17 19 1 18 19 1', 'C15H24O2', 236.175, 'P', 'cpb09_311_2', 4896, '', '', '1', 55, NULL, NULL),
(19523, '', '6-(2-hydroxyethyl)-2-hydroxymethyl-7-methoxy-methyl-2,5-dimethyl-indan-4-ol', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH3:15001]O[CH2:15][c:3]1[c:6]([CH2:5][CH2:4]O)[c:7]([CH3:14])[c:8](O)[c:9]2[CH2:10][C@:11]([CH3:13])([CH2:12]O)[CH2:1][c:2]12', 'COCc1c(CCO)c(C)c(O)c2C[C@](C)(CO)Cc12', '[CH3:58]O[CH2:71][c:125]1[c:137]([CH2:34][CH2:63]O)[c:123]([CH3:13])[c:153](O)[c:127]2[CH2:41][C@:45]([CH3:25])([CH2:70]O)[CH2:43][c:143]12', '20 21 C:15001 17.99 -7.60 C:14 14.37 -13.87 C:13 21.22 -11.46 O 11.97 -11.08 O 22.53 -13.16 O 16.81 -15.23 C:4 13.14 -11.76 C:12 21.22 -13.46 C:5 14.37 -11.05 C:15 16.81 -9.64 C:10 19.39 -13.61 C:1 19.39 -11.32 O 17.99 -8.96 C:7 15.59 -13.16 C:8 16.81 -13.87 C:6 15.59 -11.76 C:3 16.81 -11.05 C:9 18.04 -13.16 C:2 18.04 -11.76 C:11 20.22 -12.47 1 13 1 2 14 1 20 3 -2 4 7 1 5 8 1 6 15 1 7 9 1 20 8 -1 9 16 1 10 13 1 10 17 1 11 18 1 11 20 1 12 19 1 12 20 1 14 15 1 14 16 2 15 18 2 16 17 1 17 19 2 18 19 1', '20 21 C 17.99 -7.60 C 14.37 -13.87 C 21.22 -11.46 O 11.97 -11.08 O 22.53 -13.16 O 16.81 -15.23 C 13.14 -11.76 C 21.22 -13.46 C 14.37 -11.05 C 16.81 -9.64 C 19.39 -13.61 C 19.39 -11.32 O 17.99 -8.96 C 15.59 -13.16 C 16.81 -13.87 C 15.59 -11.76 C 16.81 -11.05 C 18.04 -13.16 C 18.04 -11.76 C 20.22 -12.47 1 13 1 2 14 1 20 3 -2 4 7 1 5 8 1 6 15 1 7 9 1 20 8 -1 9 16 1 10 13 1 10 17 1 11 18 1 11 20 1 12 19 1 12 20 1 14 15 1 14 16 2 15 18 2 16 17 1 17 19 2 18 19 1', '20 21 C:58 17.99 -7.60 C:13 14.37 -13.87 C:25 21.22 -11.46 O 11.97 -11.08 O 22.53 -13.16 O 16.81 -15.23 C:63 13.14 -11.76 C:70 21.22 -13.46 C:34 14.37 -11.05 C:71 16.81 -9.64 C:41 19.39 -13.61 C:43 19.39 -11.32 O 17.99 -8.96 C:123 15.59 -13.16 C:153 16.81 -13.87 C:137 15.59 -11.76 C:125 16.81 -11.05 C:127 18.04 -13.16 C:143 18.04 -11.76 C:45 20.22 -12.47 1 13 1 2 14 1 20 3 -2 4 7 1 5 8 1 6 15 1 7 9 1 20 8 -1 9 16 1 10 13 1 10 17 1 11 18 1 11 20 1 12 19 1 12 20 1 14 15 1 14 16 2 15 18 2 16 17 1 17 19 2 18 19 1', 'C16H24O4', 280.169, 'P', 'cpb09_311_3', 4896, '', '', '1', 55, NULL, NULL),
(19524, '', '4, 7-ethoxy-methyl-6-(2-hydroxyethyl)-2-hydroxymethyl-2,5-dimethyl-indan-4-ol', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH3:15002][CH2:15001]O[CH2:15][c:3]2[c:6]([CH2:5][CH2:4]O)[c:7]([CH3:14])[c:8](O)[c:9]1[CH2:10][C@:11]([CH3:13])([CH2:12]O)[CH2:1][c:2]12', 'CCOCc2c(CCO)c(C)c(O)c1C[C@](C)(CO)Cc12', '[CH3:16][CH2:66]O[CH2:70][c:125]2[c:137]([CH2:34][CH2:63]O)[c:123]([CH3:13])[c:153](O)[c:127]1[CH2:41][C@:45]([CH3:25])([CH2:70]O)[CH2:43][c:143]12', '21 22 C:15002 19.22 -7.25 C:14 14.38 -14.21 C:13 21.24 -11.81 O 11.98 -11.43 O 22.55 -13.51 O 16.82 -15.57 C:15001 18.00 -7.95 C:4 13.15 -12.11 C:12 21.24 -13.81 C:5 14.38 -11.40 C:15 16.82 -9.99 C:10 19.41 -13.95 C:1 19.41 -11.67 O 18.00 -9.31 C:7 15.60 -13.51 C:8 16.82 -14.21 C:6 15.60 -12.11 C:9 18.05 -13.51 C:3 16.82 -11.40 C:2 18.05 -12.11 C:11 20.24 -12.82 1 7 1 2 15 1 21 3 -2 4 8 1 5 9 1 6 16 1 7 14 1 8 10 1 21 9 -1 10 17 1 11 14 1 11 19 1 12 18 1 12 21 1 13 20 1 13 21 1 15 16 1 15 17 2 16 18 2 17 19 1 18 20 1 19 20 2', '21 22 C 19.22 -7.25 C 14.38 -14.21 C 21.24 -11.81 O 11.98 -11.43 O 22.55 -13.51 O 16.82 -15.57 C 18.00 -7.95 C 13.15 -12.11 C 21.24 -13.81 C 14.38 -11.40 C 16.82 -9.99 C 19.41 -13.95 C 19.41 -11.67 O 18.00 -9.31 C 15.60 -13.51 C 16.82 -14.21 C 15.60 -12.11 C 18.05 -13.51 C 16.82 -11.40 C 18.05 -12.11 C 20.24 -12.82 1 7 1 2 15 1 21 3 -2 4 8 1 5 9 1 6 16 1 7 14 1 8 10 1 21 9 -1 10 17 1 11 14 1 11 19 1 12 18 1 12 21 1 13 20 1 13 21 1 15 16 1 15 17 2 16 18 2 17 19 1 18 20 1 19 20 2', '21 22 C:16 19.22 -7.25 C:13 14.38 -14.21 C:25 21.24 -11.81 O 11.98 -11.43 O 22.55 -13.51 O 16.82 -15.57 C:66 18.00 -7.95 C:63 13.15 -12.11 C:70 21.24 -13.81 C:34 14.38 -11.40 C:70 16.82 -9.99 C:41 19.41 -13.95 C:43 19.41 -11.67 O 18.00 -9.31 C:123 15.60 -13.51 C:153 16.82 -14.21 C:137 15.60 -12.11 C:127 18.05 -13.51 C:125 16.82 -11.40 C:143 18.05 -12.11 C:45 20.24 -12.82 1 7 1 2 15 1 21 3 -2 4 8 1 5 9 1 6 16 1 7 14 1 8 10 1 21 9 -1 10 17 1 11 14 1 11 19 1 12 18 1 12 21 1 13 20 1 13 21 1 15 16 1 15 17 2 16 18 2 17 19 1 18 20 1 19 20 2', 'C17H26O4', 294.18, 'P', 'cpb09_311_4', 4896, '', '', '1', 55, NULL, NULL),
(19525, '', '5, 6-(2-ethoxyethyl)-7-ethoxymethyl-2-hydroxymethyl-2,5-dimethyl-indan-4-ol', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH3:4002][CH2:4001]O[CH2:4][CH2:5][c:6]2[c:7]([CH3:14])[c:8](O)[c:9]1[CH2:10][C@:11]([CH3:13])([CH2:12]O)[CH2:1][c:2]1[c:3]2[CH2:15]O[CH2:15001][CH3:15002]', 'CCOCCc2c(C)c(O)c1C[C@](C)(CO)Cc1c2COCC', '[CH3:16][CH2:66]O[CH2:71][CH2:31][c:137]2[c:123]([CH3:13])[c:153](O)[c:127]1[CH2:41][C@:45]([CH3:25])([CH2:70]O)[CH2:43][c:143]1[c:125]2[CH2:69]O[CH2:67][CH3:16]', '23 24 C:4002 10.75 -11.43 C:15002 20.41 -7.26 C:14 15.57 -14.22 C:13 22.44 -11.82 O 23.75 -13.52 O 18.01 -15.58 C:4001 11.96 -12.14 C:15001 19.19 -7.96 C:4 14.34 -12.12 C:12 22.44 -13.82 C:5 15.57 -11.43 C:15 18.01 -10.00 C:10 20.60 -13.96 C:1 20.60 -11.68 O 13.17 -11.43 O 19.19 -9.32 C:7 16.79 -13.52 C:8 18.01 -14.22 C:6 16.79 -12.12 C:9 19.24 -13.52 C:3 18.01 -11.43 C:2 19.24 -12.12 C:11 21.43 -12.83 1 7 1 2 8 1 3 17 1 23 4 -2 5 10 1 6 18 1 7 15 1 8 16 1 9 11 1 9 15 1 23 10 -1 11 19 1 12 16 1 12 21 1 13 20 1 13 23 1 14 22 1 14 23 1 17 18 1 17 19 2 18 20 2 19 21 1 20 22 1 21 22 2', '23 24 C 10.75 -11.43 C 20.41 -7.26 C 15.57 -14.22 C 22.44 -11.82 O 23.75 -13.52 O 18.01 -15.58 C 11.96 -12.14 C 19.19 -7.96 C 14.34 -12.12 C 22.44 -13.82 C 15.57 -11.43 C 18.01 -10.00 C 20.60 -13.96 C 20.60 -11.68 O 13.17 -11.43 O 19.19 -9.32 C 16.79 -13.52 C 18.01 -14.22 C 16.79 -12.12 C 19.24 -13.52 C 18.01 -11.43 C 19.24 -12.12 C 21.43 -12.83 1 7 1 2 8 1 3 17 1 23 4 -2 5 10 1 6 18 1 7 15 1 8 16 1 9 11 1 9 15 1 23 10 -1 11 19 1 12 16 1 12 21 1 13 20 1 13 23 1 14 22 1 14 23 1 17 18 1 17 19 2 18 20 2 19 21 1 20 22 1 21 22 2', '23 24 C:16 10.75 -11.43 C:16 20.41 -7.26 C:13 15.57 -14.22 C:25 22.44 -11.82 O 23.75 -13.52 O 18.01 -15.58 C:66 11.96 -12.14 C:67 19.19 -7.96 C:71 14.34 -12.12 C:70 22.44 -13.82 C:31 15.57 -11.43 C:69 18.01 -10.00 C:41 20.60 -13.96 C:43 20.60 -11.68 O 13.17 -11.43 O 19.19 -9.32 C:123 16.79 -13.52 C:153 18.01 -14.22 C:137 16.79 -12.12 C:127 19.24 -13.52 C:125 18.01 -11.43 C:143 19.24 -12.12 C:45 21.43 -12.83 1 7 1 2 8 1 3 17 1 23 4 -2 5 10 1 6 18 1 7 15 1 8 16 1 9 11 1 9 15 1 23 10 -1 11 19 1 12 16 1 12 21 1 13 20 1 13 23 1 14 22 1 14 23 1 17 18 1 17 19 2 18 20 2 19 21 1 20 22 1 21 22 2', 'C19H30O4', 322.201, 'P', 'cpb09_311_5', 4896, '', '', '1', 55, NULL, NULL),
(19526, '', '5-(2-hy-19304 droxyethyl)-2-hydroxymethyl-2,6-dimethyl-indan-4,7-diol', 'Terpenoids', 'Sesquiterpenoids', 'Illudanes', '[CH3:14][c:7]2[c:8](O)[c:9]1[CH2:10][C@:11]([CH3:13])([CH2:12]O)[CH2:1][c:2]1[c:3](O)[c:6]2[CH2:5][CH2:4]O', 'Cc2c(O)c1C[C@](C)(CO)Cc1c(O)c2CCO', '[CH3:14][c:120]2[c:146](O)[c:121]1[CH2:40][C@:46]([CH3:25])([CH2:70]O)[CH2:41][c:130]1[c:150](O)[c:126]2[CH2:30][CH2:71]O', '18 19 C:14 14.36 -12.84 C:13 21.21 -10.45 O 11.96 -10.06 O 22.52 -12.14 O 16.79 -14.20 O 16.79 -8.63 C:4 13.13 -10.75 C:12 21.21 -12.44 C:5 14.36 -10.06 C:10 19.37 -12.58 C:1 19.37 -10.31 C:7 15.57 -12.14 C:8 16.79 -12.84 C:3 16.79 -10.06 C:6 15.57 -10.75 C:9 18.02 -12.14 C:2 18.02 -10.75 C:11 20.20 -11.45 1 12 1 18 2 -2 3 7 1 4 8 1 5 13 1 6 14 1 7 9 1 18 8 -1 9 15 1 10 16 1 10 18 1 11 17 1 11 18 1 12 13 1 12 15 2 13 16 2 14 15 1 14 17 2 16 17 1', '18 19 C 14.36 -12.84 C 21.21 -10.45 O 11.96 -10.06 O 22.52 -12.14 O 16.79 -14.20 O 16.79 -8.63 C 13.13 -10.75 C 21.21 -12.44 C 14.36 -10.06 C 19.37 -12.58 C 19.37 -10.31 C 15.57 -12.14 C 16.79 -12.84 C 16.79 -10.06 C 15.57 -10.75 C 18.02 -12.14 C 18.02 -10.75 C 20.20 -11.45 1 12 1 18 2 -2 3 7 1 4 8 1 5 13 1 6 14 1 7 9 1 18 8 -1 9 15 1 10 16 1 10 18 1 11 17 1 11 18 1 12 13 1 12 15 2 13 16 2 14 15 1 14 17 2 16 17 1', '18 19 C:14 14.36 -12.84 C:25 21.21 -10.45 O 11.96 -10.06 O 22.52 -12.14 O 16.79 -14.20 O 16.79 -8.63 C:71 13.13 -10.75 C:70 21.21 -12.44 C:30 14.36 -10.06 C:40 19.37 -12.58 C:41 19.37 -10.31 C:120 15.57 -12.14 C:146 16.79 -12.84 C:150 16.79 -10.06 C:126 15.57 -10.75 C:121 18.02 -12.14 C:130 18.02 -10.75 C:46 20.20 -11.45 1 12 1 18 2 -2 3 7 1 4 8 1 5 13 1 6 14 1 7 9 1 18 8 -1 9 15 1 10 16 1 10 18 1 11 17 1 11 18 1 12 13 1 12 15 2 13 16 2 14 15 1 14 17 2 16 17 1', 'C14H20O4', 252.147, 'P', 'cpb09_311_6', 4896, '', '', '1', 55, NULL, NULL),
(19527, 'Cyperene', '', 'Terpenoids', 'Sesquiterpenoids', 'Patchoulanes', '[CH3:15][C:4]2=[C:5]1[CH2:6][C@@H:7]3[CH2:8][CH2:9][C@@H:10]([CH3:14])[C@:1]1([CH2:2][CH2:3]2)[C:11]3([CH3:12])[CH3:13]', 'CC2=C1C[C@@H]3CC[C@@H](C)[C@]1(CC2)C3(C)C', '[CH3:14][C:128]2=[C:142]1[CH2:28][C@@H:49]3[CH2:28][CH2:28][C@@H:35]([CH3:18])[C@:66]1([CH2:26][CH2:42]2)[C:41]3([CH3:19])[CH3:26]', '15 17 C:15 14.48 -13.66 C:14 18.39 -9.14 C:12 18.98 -11.16 C:13 19.58 -11.97 C:3 14.86 -11.22 C:9 19.66 -11.16 C:8 19.98 -12.53 C:2 15.96 -10.36 C:6 17.69 -13.61 C:4 15.30 -12.53 C:5 16.82 -12.53 C:10 18.39 -10.54 C:7 19.11 -13.61 C:11 18.48 -12.17 C:1 17.14 -11.16 1 10 1 12 2 -2 3 14 1 4 14 1 5 8 1 5 10 1 6 7 1 6 12 1 7 13 1 8 15 1 9 11 1 9 13 1 10 11 2 11 15 1 12 15 1 13 14 -1 15 14 -1', '15 17 C 14.48 -13.66 C 18.39 -9.14 C 18.98 -11.16 C 19.58 -11.97 C 14.86 -11.22 C 19.66 -11.16 C 19.98 -12.53 C 15.96 -10.36 C 17.69 -13.61 C 15.30 -12.53 C 16.82 -12.53 C 18.39 -10.54 C 19.11 -13.61 C 18.48 -12.17 C 17.14 -11.16 1 10 1 12 2 -2 3 14 1 4 14 1 5 8 1 5 10 1 6 7 1 6 12 1 7 13 1 8 15 1 9 11 1 9 13 1 10 11 2 11 15 1 12 15 1 13 14 -1 15 14 -1', '15 17 C:14 14.48 -13.66 C:18 18.39 -9.14 C:19 18.98 -11.16 C:26 19.58 -11.97 C:42 14.86 -11.22 C:28 19.66 -11.16 C:28 19.98 -12.53 C:26 15.96 -10.36 C:28 17.69 -13.61 C:128 15.30 -12.53 C:142 16.82 -12.53 C:35 18.39 -10.54 C:49 19.11 -13.61 C:41 18.48 -12.17 C:66 17.14 -11.16 1 10 1 12 2 -2 3 14 1 4 14 1 5 8 1 5 10 1 6 7 1 6 12 1 7 13 1 8 15 1 9 11 1 9 13 1 10 11 2 11 15 1 12 15 1 13 14 -1 15 14 -1', 'C15H24', 204.161, 'C', 'ph09_414_11', 4897, '', '', '1', 55, NULL, NULL),
(19528, '13-Norcypera-1(2),11(12)-diene', '', 'Terpenoids', 'Sesquiterpenoids', 'Patchoulanes', '[CH2:12]=[C:11]1[C@H:7]3[CH2:8][CH2:9][C@@H:10]([CH3:14])[C@:1]12[CH2:2][CH2:3][C:4]([CH3:15])=[C:5]2[CH2:6]3', 'C=C1[C@H]3CC[C@@H](C)[C@]12CCC(C)=C2C3', '[CH2:97]=[C:164]1[C@H:47]3[CH2:36][CH2:29][C@@H:45]([CH3:17])[C@:65]12[CH2:31][CH2:42][C:128]([CH3:14])=[C:141]2[CH2:28]3', '14 16 C:12 20.04 -11.64 C:15 14.48 -13.60 C:14 18.21 -9.30 C:3 14.84 -11.27 C:8 19.72 -12.52 C:9 19.42 -11.21 C:2 15.89 -10.45 C:6 17.54 -13.55 C:4 15.26 -12.52 C:11 18.30 -12.18 C:5 16.70 -12.52 C:7 18.89 -13.55 C:10 18.21 -10.63 C:1 17.00 -11.21 1 10 2 2 9 1 13 3 -2 4 7 1 4 9 1 5 6 1 5 12 1 6 13 1 7 14 1 8 11 1 8 12 1 9 11 2 12 10 -1 14 10 -1 11 14 1 13 14 1', '14 16 C 20.04 -11.64 C 14.48 -13.60 C 18.21 -9.30 C 14.84 -11.27 C 19.72 -12.52 C 19.42 -11.21 C 15.89 -10.45 C 17.54 -13.55 C 15.26 -12.52 C 18.30 -12.18 C 16.70 -12.52 C 18.89 -13.55 C 18.21 -10.63 C 17.00 -11.21 1 10 2 2 9 1 13 3 -2 4 7 1 4 9 1 5 6 1 5 12 1 6 13 1 7 14 1 8 11 1 8 12 1 9 11 2 12 10 -1 14 10 -1 11 14 1 13 14 1', '14 16 C:97 20.04 -11.64 C:14 14.48 -13.60 C:17 18.21 -9.30 C:42 14.84 -11.27 C:36 19.72 -12.52 C:29 19.42 -11.21 C:31 15.89 -10.45 C:28 17.54 -13.55 C:128 15.26 -12.52 C:164 18.30 -12.18 C:141 16.70 -12.52 C:47 18.89 -13.55 C:45 18.21 -10.63 C:65 17.00 -11.21 1 10 2 2 9 1 13 3 -2 4 7 1 4 9 1 5 6 1 5 12 1 6 13 1 7 14 1 8 11 1 8 12 1 9 11 2 12 10 -1 14 10 -1 11 14 1 13 14 1', 'C14H20', 188.15, 'C', 'ph09_414_7', 4897, '', '', '1', 55, NULL, NULL),
(19529, 'Psilosamuiensin A', '', 'Terpenoids', 'Sesquiterpenoids', 'Aromadendranes', '[H][C@:7]23[CH2:8][CH2:9][C@@:10]([CH3:14])(O)[C@:1]1([H])[C@H:2](O)O[CH2:3][C@H:4]([CH3:15])[C@:5]1([H])[C@@:6]2([H])[C@:11]3([CH3:13])[CH2:12]O', '[H][C@]23CC[C@@](C)(O)[C@]1([H])[C@H](O)OC[C@H](C)[C@]1([H])[C@@]2([H])[C@]3(C)CO', '[H][C@:24]23[CH2:18][CH2:39][C@@:73]([CH3:32])(O)[C@:57]1([H])[C@H:93](O)O[CH2:62][C@H:36]([CH3:15])[C@:30]1([H])[C@@:22]2([H])[C@:27]3([CH3:11])[CH2:73]O', '23 25 H 20.22 -12.51 H 16.84 -8.67 H 16.84 -12.30 H 17.52 -12.93 C:15 15.59 -13.41 C:14 18.51 -7.43 C:13 18.25 -14.39 O 20.22 -15.38 O 15.59 -7.47 O 17.12 -7.69 C:12 20.22 -13.97 C:9 19.48 -9.08 C:8 20.12 -10.42 C:3 14.31 -11.17 O 14.31 -9.68 C:4 15.59 -11.92 C:2 15.59 -8.93 C:10 18.02 -8.77 C:7 19.48 -11.78 C:11 19.03 -13.19 C:1 16.84 -9.68 C:5 16.84 -11.17 C:6 18.02 -12.10 19 1 -1 21 2 -2 22 3 -2 23 4 -1 16 5 -1 18 6 -1 20 7 -2 8 11 1 17 9 -1 18 10 -2 20 11 -1 12 13 1 12 18 1 13 19 1 14 15 1 14 16 1 15 17 1 16 22 1 17 21 1 18 21 1 19 20 1 19 23 1 20 23 1 21 22 1 22 23 1', '23 25 H 20.22 -12.51 H 16.84 -8.67 H 16.84 -12.30 H 17.52 -12.93 C 15.59 -13.41 C 18.51 -7.43 C 18.25 -14.39 O 20.22 -15.38 O 15.59 -7.47 O 17.12 -7.69 C 20.22 -13.97 C 19.48 -9.08 C 20.12 -10.42 C 14.31 -11.17 O 14.31 -9.68 C 15.59 -11.92 C 15.59 -8.93 C 18.02 -8.77 C 19.48 -11.78 C 19.03 -13.19 C 16.84 -9.68 C 16.84 -11.17 C 18.02 -12.10 19 1 -1 21 2 -2 22 3 -2 23 4 -1 16 5 -1 18 6 -1 20 7 -2 8 11 1 17 9 -1 18 10 -2 20 11 -1 12 13 1 12 18 1 13 19 1 14 15 1 14 16 1 15 17 1 16 22 1 17 21 1 18 21 1 19 20 1 19 23 1 20 23 1 21 22 1 22 23 1', '23 25 H 20.22 -12.51 H 16.84 -8.67 H 16.84 -12.30 H 17.52 -12.93 C:15 15.59 -13.41 C:32 18.51 -7.43 C:11 18.25 -14.39 O 20.22 -15.38 O 15.59 -7.47 O 17.12 -7.69 C:73 20.22 -13.97 C:39 19.48 -9.08 C:18 20.12 -10.42 C:62 14.31 -11.17 O 14.31 -9.68 C:36 15.59 -11.92 C:93 15.59 -8.93 C:73 18.02 -8.77 C:24 19.48 -11.78 C:27 19.03 -13.19 C:57 16.84 -9.68 C:30 16.84 -11.17 C:22 18.02 -12.10 19 1 -1 21 2 -2 22 3 -2 23 4 -1 16 5 -1 18 6 -1 20 7 -2 8 11 1 17 9 -1 18 10 -2 20 11 -1 12 13 1 12 18 1 13 19 1 14 15 1 14 16 1 15 17 1 16 22 1 17 21 1 18 21 1 19 20 1 19 23 1 20 23 1 21 22 1 22 23 1', 'C15H26O4', 270.19, 'C', 'jan09_12_1', 4898, '', '', '1', 55, NULL, NULL),
(19530, 'Psilosamuiensin B', '', 'Terpenoids', 'Sesquiterpenoids', 'Aromadendranes', '[H][C@:7]23[CH2:8][CH2:9][C@@:10]([CH3:14])(O)[C@:1]1([H])[C@H:2](O[CH3:2001])O[CH2:3][C@H:4]([CH3:15])[C@:5]1([H])[C@@:6]2([H])[C@:11]3([CH3:13])[CH2:12]O', '[H][C@]23CC[C@@](C)(O)[C@]1([H])[C@H](OC)OC[C@H](C)[C@]1([H])[C@@]2([H])[C@]3(C)CO', '[H][C@:24]23[CH2:19][CH2:39][C@@:73]([CH3:32])(O)[C@:57]1([H])[C@H:100](O[CH3:55])O[CH2:62][C@H:36]([CH3:14])[C@:31]1([H])[C@@:22]2([H])[C@:26]3([CH3:12])[CH2:74]O', '24 26 H 20.19 -12.86 H 16.80 -9.02 H 16.80 -12.65 H 17.48 -13.28 C:2001 14.37 -7.07 C:15 15.55 -13.76 C:14 18.48 -7.78 C:13 18.22 -14.74 O 20.19 -15.73 O 17.08 -8.04 C:12 20.19 -14.32 C:9 19.45 -9.43 C:8 20.09 -10.77 C:3 14.27 -11.52 O 15.55 -7.82 O 14.27 -10.03 C:4 15.55 -12.27 C:2 15.55 -9.28 C:10 17.99 -9.12 C:7 19.45 -12.13 C:11 19.00 -13.54 C:1 16.80 -10.03 C:5 16.80 -11.52 C:6 17.99 -12.45 20 1 -1 22 2 -2 23 3 -2 24 4 -1 5 15 1 17 6 -1 19 7 -1 21 8 -2 9 11 1 19 10 -2 21 11 -1 12 13 1 12 19 1 13 20 1 14 16 1 14 17 1 18 15 -1 16 18 1 17 23 1 18 22 1 19 22 1 20 21 1 20 24 1 21 24 1 22 23 1 23 24 1', '24 26 H 20.19 -12.86 H 16.80 -9.02 H 16.80 -12.65 H 17.48 -13.28 C 14.37 -7.07 C 15.55 -13.76 C 18.48 -7.78 C 18.22 -14.74 O 20.19 -15.73 O 17.08 -8.04 C 20.19 -14.32 C 19.45 -9.43 C 20.09 -10.77 C 14.27 -11.52 O 15.55 -7.82 O 14.27 -10.03 C 15.55 -12.27 C 15.55 -9.28 C 17.99 -9.12 C 19.45 -12.13 C 19.00 -13.54 C 16.80 -10.03 C 16.80 -11.52 C 17.99 -12.45 20 1 -1 22 2 -2 23 3 -2 24 4 -1 5 15 1 17 6 -1 19 7 -1 21 8 -2 9 11 1 19 10 -2 21 11 -1 12 13 1 12 19 1 13 20 1 14 16 1 14 17 1 18 15 -1 16 18 1 17 23 1 18 22 1 19 22 1 20 21 1 20 24 1 21 24 1 22 23 1 23 24 1', '24 26 H 20.19 -12.86 H 16.80 -9.02 H 16.80 -12.65 H 17.48 -13.28 C:55 14.37 -7.07 C:14 15.55 -13.76 C:32 18.48 -7.78 C:12 18.22 -14.74 O 20.19 -15.73 O 17.08 -8.04 C:74 20.19 -14.32 C:39 19.45 -9.43 C:19 20.09 -10.77 C:62 14.27 -11.52 O 15.55 -7.82 O 14.27 -10.03 C:36 15.55 -12.27 C:100 15.55 -9.28 C:73 17.99 -9.12 C:24 19.45 -12.13 C:26 19.00 -13.54 C:57 16.80 -10.03 C:31 16.80 -11.52 C:22 17.99 -12.45 20 1 -1 22 2 -2 23 3 -2 24 4 -1 5 15 1 17 6 -1 19 7 -1 21 8 -2 9 11 1 19 10 -2 21 11 -1 12 13 1 12 19 1 13 20 1 14 16 1 14 17 1 18 15 -1 16 18 1 17 23 1 18 22 1 19 22 1 20 21 1 20 24 1 21 24 1 22 23 1 23 24 1', 'C16H28O4', 284.201, 'C', 'jan09_12_2', 4898, '', '', '1', 55, NULL, NULL),
(19531, '', '4β,5α-epoxide-10αH-xanthan-1(2),11(13)-dien-7β,8β-olide', 'Terpenoids', 'Sesquiterpenoids', 'Xanthanes', '[H][C@@:5]23[CH2:6][C@@:7]1([H])[C:11](=[CH2:13])[C:12](=O)O[C@:8]1([H])[CH2:9][C@H:10]([CH3:14])[C:1]2=[CH:2][CH2:3][C@H:4]([CH3:15])O3', '[H][C@@]23C[C@@]1([H])C(=C)C(=O)O[C@]1([H])C[C@H](C)C2=CC[C@H](C)O3', '[H][C@@:76]23[CH2:36][C@@:40]1([H])[C:141](=[CH2:121])[C:170](=O)O[C@:83]1([H])[CH2:41][C@H:32]([CH3:20])[C:140]2=[CH:120][CH2:33][C@H:64]([CH3:22])O3', '21 23 H 15.79 -12.33 H 19.60 -12.20 H 18.66 -11.65 C:13 18.97 -15.12 C:15 12.45 -11.19 C:14 17.90 -7.70 O 22.01 -14.26 C:2 15.46 -8.96 C:3 14.12 -9.39 C:9 19.23 -9.87 C:6 17.12 -12.55 O 20.88 -11.89 O 14.85 -11.73 C:11 19.46 -13.73 C:12 20.88 -13.36 C:1 16.52 -9.87 C:4 13.80 -10.77 C:10 17.90 -9.22 C:5 16.20 -11.35 C:8 19.60 -11.25 C:7 18.66 -12.55 19 1 -2 20 2 -2 21 3 -1 4 14 2 17 5 -1 18 6 -1 7 15 2 8 9 1 8 16 2 9 17 1 10 18 1 10 20 1 11 19 1 11 21 1 12 15 1 12 20 1 13 17 1 13 19 1 14 15 1 14 21 1 16 18 1 16 19 1 20 21 1', '21 23 H 15.79 -12.33 H 19.60 -12.20 H 18.66 -11.65 C 18.97 -15.12 C 12.45 -11.19 C 17.90 -7.70 O 22.01 -14.26 C 15.46 -8.96 C 14.12 -9.39 C 19.23 -9.87 C 17.12 -12.55 O 20.88 -11.89 O 14.85 -11.73 C 19.46 -13.73 C 20.88 -13.36 C 16.52 -9.87 C 13.80 -10.77 C 17.90 -9.22 C 16.20 -11.35 C 19.60 -11.25 C 18.66 -12.55 19 1 -2 20 2 -2 21 3 -1 4 14 2 17 5 -1 18 6 -1 7 15 2 8 9 1 8 16 2 9 17 1 10 18 1 10 20 1 11 19 1 11 21 1 12 15 1 12 20 1 13 17 1 13 19 1 14 15 1 14 21 1 16 18 1 16 19 1 20 21 1', '21 23 H 15.79 -12.33 H 19.60 -12.20 H 18.66 -11.65 C:121 18.97 -15.12 C:22 12.45 -11.19 C:20 17.90 -7.70 O 22.01 -14.26 C:120 15.46 -8.96 C:33 14.12 -9.39 C:41 19.23 -9.87 C:36 17.12 -12.55 O 20.88 -11.89 O 14.85 -11.73 C:141 19.46 -13.73 C:170 20.88 -13.36 C:140 16.52 -9.87 C:64 13.80 -10.77 C:32 17.90 -9.22 C:76 16.20 -11.35 C:83 19.60 -11.25 C:40 18.66 -12.55 19 1 -2 20 2 -2 21 3 -1 4 14 2 17 5 -1 18 6 -1 7 15 2 8 9 1 8 16 2 9 17 1 10 18 1 10 20 1 11 19 1 11 21 1 12 15 1 12 20 1 13 17 1 13 19 1 14 15 1 14 21 1 16 18 1 16 19 1 20 21 1', 'C15H20O3', 248.183, 'C', 'npr09_388_1', 4899, '', '', '1', 55, NULL, NULL);
