INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(9772, 'Sesquiterpene ZR-IIa', '', 'Terpenoids', 'Sesquiterpenoids', 'Elemanes', '[H][C@@:8]13O[C:12](=O)[C:11](=[CH2:13])[C@@:7]1([H])[C@@H:6](O[C:6001](=O)[C:6002](=[CH2:6004])[CH3:6003])[C@@H:5]([C:4](=[CH2:15])[CH:3]=O)[C@:10]([CH3:14])([CH:1]2[CH2:2]O2)[C@@H:9]3O', '[H][C@@]13OC(=O)C(=C)[C@@]1([H])[C@@H](OC(=O)C(=C)C)[C@@H](C(=C)C=O)[C@](C)(C2CO2)[C@@H]3O', '[H][C@@:72]13O[C:170](=O)[C:136](=[CH2:119])[C@@:43]1([H])[C@@H:72](O[C:166](=O)[C:135](=[CH2:127])[CH3:18])[C@@H:31]([C:146](=[CH2:140])[CH:194]=O)[C@:41]([CH3:13])([CH:55]2[CH2:45]O2)[C@@H:75]3O', '28 30 H 17.45 -7.45 H 17.45 -10.99 C:6004 18.64 -14.83 C:15 13.72 -12.15 C:13 19.27 -11.67 C:6003 16.24 -14.83 C:14 14.99 -7.05 O 11.21 -10.63 O 18.64 -12.06 O 21.03 -9.21 O 16.24 -6.34 C:3 12.42 -9.95 C:2 12.42 -8.47 O 12.42 -7.05 O 16.24 -12.06 O 18.83 -8.06 C:6002 17.45 -14.14 C:4 13.72 -10.63 C:11 18.83 -10.33 C:6001 17.45 -12.75 C:12 19.65 -9.21 C:1 13.72 -7.73 C:9 16.24 -7.73 C:6 16.24 -10.63 C:5 14.99 -9.95 C:8 17.45 -8.47 C:7 17.45 -9.95 C:10 14.99 -8.47 26 1 -1 27 2 -2 3 17 2 4 18 2 5 19 2 6 17 1 28 7 -1 8 12 2 9 20 2 10 21 2 23 11 -2 12 18 1 13 14 1 13 22 1 14 22 1 15 20 1 24 15 -1 16 21 1 16 26 1 17 20 1 25 18 -1 19 21 1 19 27 1 22 28 1 23 26 1 23 28 1 24 25 1 24 27 1 25 28 1 26 27 1', '28 30 H 17.45 -7.45 H 17.45 -10.99 C 18.64 -14.83 C 13.72 -12.15 C 19.27 -11.67 C 16.24 -14.83 C 14.99 -7.05 O 11.21 -10.63 O 18.64 -12.06 O 21.03 -9.21 O 16.24 -6.34 C 12.42 -9.95 C 12.42 -8.47 O 12.42 -7.05 O 16.24 -12.06 O 18.83 -8.06 C 17.45 -14.14 C 13.72 -10.63 C 18.83 -10.33 C 17.45 -12.75 C 19.65 -9.21 C 13.72 -7.73 C 16.24 -7.73 C 16.24 -10.63 C 14.99 -9.95 C 17.45 -8.47 C 17.45 -9.95 C 14.99 -8.47 26 1 -1 27 2 -2 3 17 2 4 18 2 5 19 2 6 17 1 28 7 -1 8 12 2 9 20 2 10 21 2 23 11 -2 12 18 1 13 14 1 13 22 1 14 22 1 15 20 1 24 15 -1 16 21 1 16 26 1 17 20 1 25 18 -1 19 21 1 19 27 1 22 28 1 23 26 1 23 28 1 24 25 1 24 27 1 25 28 1 26 27 1', '28 30 H 17.45 -7.45 H 17.45 -10.99 C:127 18.64 -14.83 C:140 13.72 -12.15 C:119 19.27 -11.67 C:18 16.24 -14.83 C:13 14.99 -7.05 O 11.21 -10.63 O 18.64 -12.06 O 21.03 -9.21 O 16.24 -6.34 C:194 12.42 -9.95 C:45 12.42 -8.47 O 12.42 -7.05 O 16.24 -12.06 O 18.83 -8.06 C:135 17.45 -14.14 C:146 13.72 -10.63 C:136 18.83 -10.33 C:166 17.45 -12.75 C:170 19.65 -9.21 C:55 13.72 -7.73 C:75 16.24 -7.73 C:72 16.24 -10.63 C:31 14.99 -9.95 C:72 17.45 -8.47 C:43 17.45 -9.95 C:41 14.99 -8.47 26 1 -1 27 2 -2 3 17 2 4 18 2 5 19 2 6 17 1 28 7 -1 8 12 2 9 20 2 10 21 2 23 11 -2 12 18 1 13 14 1 13 22 1 14 22 1 15 20 1 24 15 -1 16 21 1 16 26 1 17 20 1 25 18 -1 19 21 1 19 27 1 22 28 1 23 26 1 23 28 1 24 25 1 24 27 1 25 28 1 26 27 1', 'C19H22O7', 362.215, 'C', 'AT-690_B', 865, '', '', '2', 21, NULL, NULL),
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(9787, 'Neocurdione', '', 'Terpenoids', 'Sesquiterpenoids', 'Germacranes', '[CH3:14][C:10]1=[CH:1][CH2:2][CH2:3][C@H:4]([CH3:15])[C:5](=O)[CH2:6][C@H:7]([CH:11]([CH3:12])[CH3:13])[C:8](=O)[CH2:9]1', 'CC1=CCC[C@H](C)C(=O)C[C@H](C(C)C)C(=O)C1', '[CH3:18][C:129]1=[CH:131][CH2:26][CH2:33][C@H:46]([CH3:18])[C:210](=O)[CH2:42][C@H:53]([CH:31]([CH3:21])[CH3:20])[C:213](=O)[CH2:55]1', '17 17 C:14 16.04 -7.69 C:12 16.56 -14.54 C:13 18.75 -13.35 C:15 12.18 -12.19 O 18.99 -11.31 O 13.79 -12.28 C:1 14.81 -9.70 C:2 13.64 -8.90 C:3 12.54 -9.77 C:9 17.30 -9.70 C:6 15.36 -12.15 C:10 16.04 -9.09 C:8 17.61 -11.04 C:5 14.49 -11.06 C:11 17.35 -13.40 C:4 13.00 -11.06 C:7 16.74 -12.15 1 12 1 2 15 1 3 15 1 16 4 -1 5 13 2 6 14 2 7 8 1 7 12 2 8 9 1 9 16 1 10 12 1 10 13 1 11 14 1 11 17 1 13 17 1 14 16 1 17 15 -1', '17 17 C 16.04 -7.69 C 16.56 -14.54 C 18.75 -13.35 C 12.18 -12.19 O 18.99 -11.31 O 13.79 -12.28 C 14.81 -9.70 C 13.64 -8.90 C 12.54 -9.77 C 17.30 -9.70 C 15.36 -12.15 C 16.04 -9.09 C 17.61 -11.04 C 14.49 -11.06 C 17.35 -13.40 C 13.00 -11.06 C 16.74 -12.15 1 12 1 2 15 1 3 15 1 16 4 -1 5 13 2 6 14 2 7 8 1 7 12 2 8 9 1 9 16 1 10 12 1 10 13 1 11 14 1 11 17 1 13 17 1 14 16 1 17 15 -1', '17 17 C:18 16.04 -7.69 C:21 16.56 -14.54 C:20 18.75 -13.35 C:18 12.18 -12.19 O 18.99 -11.31 O 13.79 -12.28 C:131 14.81 -9.70 C:26 13.64 -8.90 C:33 12.54 -9.77 C:55 17.30 -9.70 C:42 15.36 -12.15 C:129 16.04 -9.09 C:213 17.61 -11.04 C:210 14.49 -11.06 C:31 17.35 -13.40 C:46 13.00 -11.06 C:53 16.74 -12.15 1 12 1 2 15 1 3 15 1 16 4 -1 5 13 2 6 14 2 7 8 1 7 12 2 8 9 1 9 16 1 10 12 1 10 13 1 11 14 1 11 17 1 13 17 1 14 16 1 17 15 -1', 'C15H24O2', 236.159, '', '211a', 1236, '', '', '2', 32, NULL, NULL),
(9788, 'Dechloroacutumidine', '', 'Alkaloids', 'Miscellanea', '', '[CH3:2001]O[C:2]4=[CH:3][C:4](=O)[C@:11]2([CH2:10][CH2:9][C@:13]13N[CH2:15][CH2:14][C@@:12]12[CH2:5][C:6](=O)[C:7](O[CH3:7001])=[C:8]3O[CH3:8001])[C@@H:1]4O', 'COC4=CC(=O)[C@]2(CC[C@]13NCC[C@@]12CC(=O)C(OC)=C3OC)[C@@H]4O', '[CH3:59]O[C:188]4=[CH:104][C:204](=O)[C@:67]2([CH2:40][CH2:39][C@:74]13N[CH2:45][CH2:29][C@@:53]12[CH2:45][C:192](=O)[C:137](O[CH3:60])=[C:163]3O[CH3:61])[C@@H:72]4O', '25 28 C:2001 16.69 -5.40 C:7001 14.86 -15.82 C:8001 18.44 -15.13 O 14.24 -10.94 O 13.67 -13.75 O 17.99 -7.76 C:3 14.33 -8.46 C:15 18.07 -12.74 C:14 16.07 -12.36 C:9 18.28 -10.77 C:10 17.71 -9.53 C:5 14.86 -11.68 N 18.61 -11.88 O 15.51 -6.10 O 16.07 -15.13 O 18.44 -13.75 C:4 14.96 -9.72 C:6 14.86 -13.06 C:2 15.51 -7.51 C:7 16.07 -13.75 C:8 17.24 -13.06 C:1 16.69 -8.28 C:13 17.24 -11.68 C:12 16.07 -11.00 C:11 16.35 -9.65 1 14 1 2 15 1 3 16 1 4 17 2 5 18 2 22 6 -1 7 17 1 7 19 2 8 9 1 8 13 1 24 9 -2 10 11 1 10 23 1 11 25 1 12 18 1 12 24 1 23 13 -2 14 19 1 15 20 1 16 21 1 25 17 -1 18 20 1 19 22 1 20 21 2 21 23 1 25 22 -2 23 24 1 24 25 1', '25 28 C 16.69 -5.40 C 14.86 -15.82 C 18.44 -15.13 O 14.24 -10.94 O 13.67 -13.75 O 17.99 -7.76 C 14.33 -8.46 C 18.07 -12.74 C 16.07 -12.36 C 18.28 -10.77 C 17.71 -9.53 C 14.86 -11.68 N 18.61 -11.88 O 15.51 -6.10 O 16.07 -15.13 O 18.44 -13.75 C 14.96 -9.72 C 14.86 -13.06 C 15.51 -7.51 C 16.07 -13.75 C 17.24 -13.06 C 16.69 -8.28 C 17.24 -11.68 C 16.07 -11.00 C 16.35 -9.65 1 14 1 2 15 1 3 16 1 4 17 2 5 18 2 22 6 -1 7 17 1 7 19 2 8 9 1 8 13 1 24 9 -2 10 11 1 10 23 1 11 25 1 12 18 1 12 24 1 23 13 -2 14 19 1 15 20 1 16 21 1 25 17 -1 18 20 1 19 22 1 20 21 2 21 23 1 25 22 -2 23 24 1 24 25 1', '25 28 C:59 16.69 -5.40 C:60 14.86 -15.82 C:61 18.44 -15.13 O 14.24 -10.94 O 13.67 -13.75 O 17.99 -7.76 C:104 14.33 -8.46 C:45 18.07 -12.74 C:29 16.07 -12.36 C:39 18.28 -10.77 C:40 17.71 -9.53 C:45 14.86 -11.68 N 18.61 -11.88 O 15.51 -6.10 O 16.07 -15.13 O 18.44 -13.75 C:204 14.96 -9.72 C:192 14.86 -13.06 C:188 15.51 -7.51 C:137 16.07 -13.75 C:163 17.24 -13.06 C:72 16.69 -8.28 C:74 17.24 -11.68 C:53 16.07 -11.00 C:67 16.35 -9.65 1 14 1 2 15 1 3 16 1 4 17 2 5 18 2 22 6 -1 7 17 1 7 19 2 8 9 1 8 13 1 24 9 -2 10 11 1 10 23 1 11 25 1 12 18 1 12 24 1 23 13 -2 14 19 1 15 20 1 16 21 1 25 17 -1 18 20 1 19 22 1 20 21 2 21 23 1 25 22 -2 23 24 1 24 25 1', 'C18H23NO6', 349.196, 'C', 'ph61_439_4', 2538, '', '', '1', 1, NULL, NULL),
(9789, '1-Epidechloroacutumine', '', 'Alkaloids', 'Miscellanea', '', '[CH3:2001]O[C:2]4=[CH:3][C:4](=O)[C@:11]1([CH2:10][CH2:9][C@@:13]23[C:8](O[CH3:8001])=[C:7](O[CH3:7001])[C:6](=O)[CH2:5][C@@:12]12[CH2:14][CH2:15]N3[CH3:101])[C@H:1]4O', 'COC4=CC(=O)[C@]1(CC[C@@]23C(OC)=C(OC)C(=O)C[C@@]12CCN3C)[C@H]4O', '[CH3:61]O[C:188]4=[CH:103][C:199](=O)[C@:67]1([CH2:34][CH2:31][C@@:54]23[C:159](O[CH3:61])=[C:139](O[CH3:59])[C:194](=O)[CH2:47][C@@:56]12[CH2:32][CH2:54]N3[CH3:36])[C@H:78]4O', '26 29 C:2001 16.06 -5.37 C:7001 14.23 -15.75 C:8001 17.80 -15.06 C:101 19.22 -11.16 O 13.05 -13.70 O 13.61 -10.90 O 17.36 -7.73 C:3 13.70 -8.43 C:15 17.63 -12.69 C:14 15.44 -12.32 C:10 17.08 -9.50 C:9 17.63 -10.74 C:5 14.23 -11.63 O 14.88 -6.07 O 15.44 -15.06 O 17.80 -13.70 C:6 14.23 -13.01 C:4 14.32 -9.68 C:2 14.88 -7.48 C:7 15.44 -13.70 C:8 16.61 -13.01 C:1 16.06 -8.25 N 17.98 -11.83 C:12 15.44 -10.96 C:11 15.73 -9.62 C:13 16.61 -11.63 1 14 1 2 15 1 3 16 1 4 23 1 5 17 2 6 18 2 22 7 -2 8 18 1 8 19 2 9 10 1 9 23 1 24 10 -2 11 12 1 11 25 1 12 26 1 13 17 1 13 24 1 14 19 1 15 20 1 16 21 1 17 20 1 25 18 -1 19 22 1 20 21 2 21 26 1 25 22 -2 26 23 -2 24 25 1 24 26 1', '26 29 C 16.06 -5.37 C 14.23 -15.75 C 17.80 -15.06 C 19.22 -11.16 O 13.05 -13.70 O 13.61 -10.90 O 17.36 -7.73 C 13.70 -8.43 C 17.63 -12.69 C 15.44 -12.32 C 17.08 -9.50 C 17.63 -10.74 C 14.23 -11.63 O 14.88 -6.07 O 15.44 -15.06 O 17.80 -13.70 C 14.23 -13.01 C 14.32 -9.68 C 14.88 -7.48 C 15.44 -13.70 C 16.61 -13.01 C 16.06 -8.25 N 17.98 -11.83 C 15.44 -10.96 C 15.73 -9.62 C 16.61 -11.63 1 14 1 2 15 1 3 16 1 4 23 1 5 17 2 6 18 2 22 7 -2 8 18 1 8 19 2 9 10 1 9 23 1 24 10 -2 11 12 1 11 25 1 12 26 1 13 17 1 13 24 1 14 19 1 15 20 1 16 21 1 17 20 1 25 18 -1 19 22 1 20 21 2 21 26 1 25 22 -2 26 23 -2 24 25 1 24 26 1', '26 29 C:61 16.06 -5.37 C:59 14.23 -15.75 C:61 17.80 -15.06 C:36 19.22 -11.16 O 13.05 -13.70 O 13.61 -10.90 O 17.36 -7.73 C:103 13.70 -8.43 C:54 17.63 -12.69 C:32 15.44 -12.32 C:34 17.08 -9.50 C:31 17.63 -10.74 C:47 14.23 -11.63 O 14.88 -6.07 O 15.44 -15.06 O 17.80 -13.70 C:194 14.23 -13.01 C:199 14.32 -9.68 C:188 14.88 -7.48 C:139 15.44 -13.70 C:159 16.61 -13.01 C:78 16.06 -8.25 N 17.98 -11.83 C:56 15.44 -10.96 C:67 15.73 -9.62 C:54 16.61 -11.63 1 14 1 2 15 1 3 16 1 4 23 1 5 17 2 6 18 2 22 7 -2 8 18 1 8 19 2 9 10 1 9 23 1 24 10 -2 11 12 1 11 25 1 12 26 1 13 17 1 13 24 1 14 19 1 15 20 1 16 21 1 17 20 1 25 18 -1 19 22 1 20 21 2 21 26 1 25 22 -2 26 23 -2 24 25 1 24 26 1', 'C19H25NO6', 363.206, 'P', 'ph61_439_5', 2538, '', '', '1', 1, NULL, NULL),
(9790, 'Obliquine', '3S,4aS,11S,10bS-3,4,4a,13,11,5,6-Heptahydro-5[2-(4-hydroxyphenyl)ethyl]-3-methoxy-13-methyl-[1,3-dioxolo[4,5-g]indolo[3,3a-c]-isoquinolin-12-one ', 'Alkaloids', '', '', '[H][C@:5]16[CH2:4][C@H:3](O[CH3:3001])[CH:2]=[CH:1][C@:15]15[c:11]3[cH:10][c:9]2O[CH2:8001]O[c:8]2[cH:7][c:12]3[CH2:6]N([CH2:101][CH2:102][c:103]4[cH:104][cH:105][c:106](O)[cH:107][cH:108]4)[C@:13]5([H])[C:14](=O)N6[CH3:5001]', '[H][C@]16C[C@H](OC)C=C[C@]15c3cc2OCOc2cc3CN(CCc4ccc(O)cc4)[C@]5([H])C(=O)N6C', '[H][C@:62]16[CH2:30][C@H:71](O[CH3:57])[CH:124]=[CH:137][C@:44]15[c:131]3[cH:108][c:147]2O[CH2:101]O[c:147]2[cH:106][c:129]3[CH2:51]N([CH2:57][CH2:34][c:132]4[cH:130][cH:115][c:154](O)[cH:115][cH:130]4)[C@:66]5([H])[C:172](=O)N6[CH3:28]', '35 40 H 17.25 -8.03 H 17.25 -10.84 C:3001 16.57 -4.53 C:5001 19.24 -8.13 O 18.79 -11.30 O 22.75 -16.64 C:2 14.11 -7.36 C:1 14.11 -8.77 C:105 20.28 -16.64 C:107 21.50 -14.49 C:104 19.05 -15.93 C:108 20.28 -13.78 C:7 12.88 -12.37 C:10 12.88 -9.51 C:8001 9.46 -10.95 C:102 17.82 -13.78 C:101 17.82 -12.37 C:6 15.34 -12.37 C:4 16.57 -7.36 O 15.34 -5.17 O 10.30 -12.09 O 10.30 -9.79 C:14 18.00 -10.27 C:106 21.50 -15.93 C:103 19.05 -14.49 C:12 14.11 -11.66 C:8 11.64 -11.66 C:9 11.64 -10.23 C:11 14.11 -10.23 C:3 15.34 -6.61 N 18.00 -8.79 N 16.57 -11.66 C:5 16.55 -8.78 C:13 16.57 -10.23 C:15 15.34 -9.51 33 1 -1 34 2 -2 3 20 1 4 31 1 5 23 2 6 24 1 7 8 2 7 30 1 35 8 -2 9 11 1 9 24 2 10 12 2 10 24 1 11 25 2 12 25 1 13 26 2 13 27 1 14 28 1 14 29 2 15 21 1 15 22 1 16 17 1 16 25 1 17 32 1 18 26 1 18 32 1 19 30 1 19 33 1 30 20 -1 21 27 1 22 28 1 23 31 1 23 34 1 26 29 1 27 28 2 29 35 1 31 33 1 32 34 1 33 35 1 34 35 1', '35 40 H 17.25 -8.03 H 17.25 -10.84 C 16.57 -4.53 C 19.24 -8.13 O 18.79 -11.30 O 22.75 -16.64 C 14.11 -7.36 C 14.11 -8.77 C 20.28 -16.64 C 21.50 -14.49 C 19.05 -15.93 C 20.28 -13.78 C 12.88 -12.37 C 12.88 -9.51 C 9.46 -10.95 C 17.82 -13.78 C 17.82 -12.37 C 15.34 -12.37 C 16.57 -7.36 O 15.34 -5.17 O 10.30 -12.09 O 10.30 -9.79 C 18.00 -10.27 C 21.50 -15.93 C 19.05 -14.49 C 14.11 -11.66 C 11.64 -11.66 C 11.64 -10.23 C 14.11 -10.23 C 15.34 -6.61 N 18.00 -8.79 N 16.57 -11.66 C 16.55 -8.78 C 16.57 -10.23 C 15.34 -9.51 33 1 -1 34 2 -2 3 20 1 4 31 1 5 23 2 6 24 1 7 8 2 7 30 1 35 8 -2 9 11 1 9 24 2 10 12 2 10 24 1 11 25 2 12 25 1 13 26 2 13 27 1 14 28 1 14 29 2 15 21 1 15 22 1 16 17 1 16 25 1 17 32 1 18 26 1 18 32 1 19 30 1 19 33 1 30 20 -1 21 27 1 22 28 1 23 31 1 23 34 1 26 29 1 27 28 2 29 35 1 31 33 1 32 34 1 33 35 1 34 35 1', '35 40 H 17.25 -8.03 H 17.25 -10.84 C:57 16.57 -4.53 C:28 19.24 -8.13 O 18.79 -11.30 O 22.75 -16.64 C:124 14.11 -7.36 C:137 14.11 -8.77 C:115 20.28 -16.64 C:115 21.50 -14.49 C:130 19.05 -15.93 C:130 20.28 -13.78 C:106 12.88 -12.37 C:108 12.88 -9.51 C:101 9.46 -10.95 C:34 17.82 -13.78 C:57 17.82 -12.37 C:51 15.34 -12.37 C:30 16.57 -7.36 O 15.34 -5.17 O 10.30 -12.09 O 10.30 -9.79 C:172 18.00 -10.27 C:154 21.50 -15.93 C:132 19.05 -14.49 C:129 14.11 -11.66 C:147 11.64 -11.66 C:147 11.64 -10.23 C:131 14.11 -10.23 C:71 15.34 -6.61 N 18.00 -8.79 N 16.57 -11.66 C:62 16.55 -8.78 C:66 16.57 -10.23 C:44 15.34 -9.51 33 1 -1 34 2 -2 3 20 1 4 31 1 5 23 2 6 24 1 7 8 2 7 30 1 35 8 -2 9 11 1 9 24 2 10 12 2 10 24 1 11 25 2 12 25 1 13 26 2 13 27 1 14 28 1 14 29 2 15 21 1 15 22 1 16 17 1 16 25 1 17 32 1 18 26 1 18 32 1 19 30 1 19 33 1 30 20 -1 21 27 1 22 28 1 23 31 1 23 34 1 26 29 1 27 28 2 29 35 1 31 33 1 32 34 1 33 35 1 34 35 1', 'C26H28N2O5', 448.305, 'C', 'ph61_443_1', 246, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(9791, 'Dicliripariside A', '', 'Terpenoids', 'Monoterpenoids', 'Dimethyloctanes', '[CH2:18]=[CH:17][C:16]1([CH3:20])[CH2:15][CH2:14][CH:13]=[C:12]([CH3:19])[C:11](=O)O[CH2:206][C@@H:205]3O[C@H:201](O[C:6]([CH3:10])([CH:7]=[CH2:8])[CH2:5][CH2:4][CH:3]=[C:2]([CH3:9])[C:1](=O)O[CH2:106][C@H:105]2O[C@@H:101](O1)[C@H:102](O)[C@H:103](O)[C@@H:104]2O)[C@@H:202](O)[C@@H:203](O)[C@H:204]3O', 'C=CC1(C)CCC=C(C)C(=O)OC[C@@H]3O[C@H](OC(C)(C=C)CCC=C(C)C(=O)OC[C@H]2O[C@@H](O1)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]3O', '[CH2:115]=[CH:145][C:79]1([CH3:26])[CH2:36][CH2:23][CH:144]=[C:127]([CH3:12])[C:168](=O)O[CH2:66][C@@H:72]3O[C@H:97](O[C:79]([CH3:26])([CH:145]=[CH2:115])[CH2:36][CH2:23][CH:144]=[C:127]([CH3:12])[C:168](=O)O[CH2:66][C@H:72]2O[C@@H:97](O1)[C@H:71](O)[C@H:72](O)[C@@H:69]2O)[C@@H:71](O)[C@@H:72](O)[C@H:69]3O', '46 48 C:18 20.41 -11.86 C:8 9.48 -5.57 C:19 21.62 -6.96 C:9 13.13 -9.06 C:20 16.78 -11.15 C:10 13.13 -6.26 O 20.41 -6.26 O 10.69 -11.85 O 15.58 -17.46 O 15.57 -9.06 O 13.13 -16.06 O 17.99 -7.66 O 17.99 -16.06 O 13.14 -7.67 C:17 19.20 -12.56 C:7 10.69 -4.87 C:13 20.41 -9.06 C:3 10.70 -9.06 C:14 19.20 -9.75 C:4 10.70 -7.66 C:15 19.20 -11.15 C:5 11.93 -6.96 C:106 13.14 -13.25 C:206 17.99 -4.87 O 19.20 -5.56 O 13.14 -11.85 O 15.56 -13.25 O 15.56 -4.87 O 17.99 -13.25 O 13.14 -4.87 C:12 20.41 -7.66 C:2 11.93 -9.75 C:11 19.20 -6.96 C:1 11.93 -11.15 C:103 15.57 -16.06 C:203 15.57 -7.66 C:104 14.35 -15.35 C:204 16.77 -6.96 C:102 16.77 -15.35 C:202 14.35 -6.96 C:105 14.35 -13.95 C:205 16.77 -5.56 C:101 16.77 -13.95 C:201 14.35 -5.56 C:16 17.99 -11.85 C:6 11.93 -5.56 1 15 2 2 16 2 3 31 1 4 32 1 5 45 1 6 46 1 7 33 2 8 34 2 35 9 -2 36 10 -2 37 11 -2 38 12 -2 39 13 -2 40 14 -2 15 45 1 16 46 1 17 19 1 17 31 2 18 20 1 18 32 2 19 21 1 20 22 1 21 45 1 22 46 1 23 26 1 41 23 -1 24 25 1 42 24 -1 25 33 1 26 34 1 27 41 1 27 43 1 28 42 1 28 44 1 43 29 -1 29 45 1 44 30 -1 30 46 1 31 33 1 32 34 1 35 37 1 35 39 1 36 38 1 36 40 1 37 41 1 38 42 1 39 43 1 40 44 1', '46 48 C 20.41 -11.86 C 9.48 -5.57 C 21.62 -6.96 C 13.13 -9.06 C 16.78 -11.15 C 13.13 -6.26 O 20.41 -6.26 O 10.69 -11.85 O 15.58 -17.46 O 15.57 -9.06 O 13.13 -16.06 O 17.99 -7.66 O 17.99 -16.06 O 13.14 -7.67 C 19.20 -12.56 C 10.69 -4.87 C 20.41 -9.06 C 10.70 -9.06 C 19.20 -9.75 C 10.70 -7.66 C 19.20 -11.15 C 11.93 -6.96 C 13.14 -13.25 C 17.99 -4.87 O 19.20 -5.56 O 13.14 -11.85 O 15.56 -13.25 O 15.56 -4.87 O 17.99 -13.25 O 13.14 -4.87 C 20.41 -7.66 C 11.93 -9.75 C 19.20 -6.96 C 11.93 -11.15 C 15.57 -16.06 C 15.57 -7.66 C 14.35 -15.35 C 16.77 -6.96 C 16.77 -15.35 C 14.35 -6.96 C 14.35 -13.95 C 16.77 -5.56 C 16.77 -13.95 C 14.35 -5.56 C 17.99 -11.85 C 11.93 -5.56 1 15 2 2 16 2 3 31 1 4 32 1 5 45 1 6 46 1 7 33 2 8 34 2 35 9 -2 36 10 -2 37 11 -2 38 12 -2 39 13 -2 40 14 -2 15 45 1 16 46 1 17 19 1 17 31 2 18 20 1 18 32 2 19 21 1 20 22 1 21 45 1 22 46 1 23 26 1 41 23 -1 24 25 1 42 24 -1 25 33 1 26 34 1 27 41 1 27 43 1 28 42 1 28 44 1 43 29 -1 29 45 1 44 30 -1 30 46 1 31 33 1 32 34 1 35 37 1 35 39 1 36 38 1 36 40 1 37 41 1 38 42 1 39 43 1 40 44 1', '46 48 C:115 20.41 -11.86 C:115 9.48 -5.57 C:12 21.62 -6.96 C:12 13.13 -9.06 C:26 16.78 -11.15 C:26 13.13 -6.26 O 20.41 -6.26 O 10.69 -11.85 O 15.58 -17.46 O 15.57 -9.06 O 13.13 -16.06 O 17.99 -7.66 O 17.99 -16.06 O 13.14 -7.67 C:145 19.20 -12.56 C:145 10.69 -4.87 C:144 20.41 -9.06 C:144 10.70 -9.06 C:23 19.20 -9.75 C:23 10.70 -7.66 C:36 19.20 -11.15 C:36 11.93 -6.96 C:66 13.14 -13.25 C:66 17.99 -4.87 O 19.20 -5.56 O 13.14 -11.85 O 15.56 -13.25 O 15.56 -4.87 O 17.99 -13.25 O 13.14 -4.87 C:127 20.41 -7.66 C:127 11.93 -9.75 C:168 19.20 -6.96 C:168 11.93 -11.15 C:72 15.57 -16.06 C:72 15.57 -7.66 C:69 14.35 -15.35 C:69 16.77 -6.96 C:71 16.77 -15.35 C:71 14.35 -6.96 C:72 14.35 -13.95 C:72 16.77 -5.56 C:97 16.77 -13.95 C:97 14.35 -5.56 C:79 17.99 -11.85 C:79 11.93 -5.56 1 15 2 2 16 2 3 31 1 4 32 1 5 45 1 6 46 1 7 33 2 8 34 2 35 9 -2 36 10 -2 37 11 -2 38 12 -2 39 13 -2 40 14 -2 15 45 1 16 46 1 17 19 1 17 31 2 18 20 1 18 32 2 19 21 1 20 22 1 21 45 1 22 46 1 23 26 1 41 23 -1 24 25 1 42 24 -1 25 33 1 26 34 1 27 41 1 27 43 1 28 42 1 28 44 1 43 29 -1 29 45 1 44 30 -1 30 46 1 31 33 1 32 34 1 35 37 1 35 39 1 36 38 1 36 40 1 37 41 1 38 42 1 39 43 1 40 44 1', 'C32H48O14', 656.334, 'M', 'ph61_449_1', 1369, '', '', '1', 1, NULL, NULL),
(9792, 'Dicliripariside B', '6,8-Dihydroxy-7,4''-dimethoxyflavone-6-O-(4-acetyl-a-L-rhamnopyranosyl)-(1?6)-O-b-D-glucopyranoside', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:104001]O[c:104]5[cH:105][cH:106][c:101]([c:2]4[cH:3][c:4](=O)[c:10]3[cH:5][c:6](O[C@@H:201]2O[C@H:205]([CH2:206]O[C@@H:301]1O[C@@H:305]([CH3:306])[C@H:304](O[C:304001]([CH3:304002])=O)[C@@H:303](O)[C@H:302]1O)[C@@H:204](O)[C@H:203](O)[C@H:202]2O)[c:7](O[CH3:7001])[c:8](O)[c:9]3o4)[cH:102][cH:103]5', 'COc5ccc(c4cc(=O)c3cc(O[C@@H]2O[C@H](CO[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c(O)c3o4)cc5', '[CH3:55]O[c:163]5[cH:115][cH:129][c:123]([c:165]4[cH:104][c:183](=O)[c:107]3[cH:95][c:158](O[C@@H:102]2O[C@H:78]([CH2:67]O[C@@H:102]1O[C@@H:67]([CH3:18])[C@H:76](O[C:171]([CH3:21])=O)[C@@H:70](O)[C@H:72]1O)[C@@H:78](O)[C@H:71](O)[C@H:75]2O)[c:134](O[CH3:61])[c:153](O)[c:154]3o4)[cH:129][cH:115]5', '47 51 C:104001 27.71 -4.92 C:7001 15.57 -4.92 C:304002 4.63 -15.35 C:306 7.07 -12.56 O 5.86 -13.26 O 20.45 -10.52 O 18.03 -4.92 O 15.56 -14.72 O 17.98 -10.54 O 11.92 -15.40 O 17.98 -13.34 O 9.48 -16.78 C:105 25.30 -6.32 C:103 24.09 -4.22 C:106 24.09 -7.02 C:102 22.88 -4.92 C:3 21.66 -8.42 C:5 18.03 -9.12 C:206 13.14 -13.30 O 26.50 -4.22 O 15.60 -6.32 O 11.92 -12.60 O 7.07 -15.36 O 15.60 -9.12 O 9.48 -12.58 O 14.36 -11.21 O 20.45 -6.32 C:304001 5.86 -14.66 C:104 25.30 -4.92 C:101 22.88 -6.32 C:6 16.78 -8.42 C:2 21.66 -7.02 C:8 18.03 -6.32 C:7 16.78 -7.02 C:4 20.45 -9.12 C:10 19.24 -8.42 C:9 19.24 -7.02 C:305 8.29 -13.27 C:205 14.36 -12.61 C:301 10.71 -13.29 C:201 15.59 -10.52 C:204 15.57 -13.32 C:202 16.78 -11.23 C:302 10.71 -14.69 C:203 16.78 -12.63 C:303 9.48 -15.38 C:304 8.29 -14.67 1 20 1 2 21 1 3 28 1 38 4 -2 5 28 2 6 35 2 7 33 1 42 8 -2 43 9 -2 44 10 -2 45 11 -1 46 12 -2 13 15 1 13 29 2 14 16 2 14 29 1 15 30 2 16 30 1 17 32 2 17 35 1 18 31 1 18 36 2 19 22 1 39 19 -1 20 29 1 21 34 1 40 22 -1 23 28 1 47 23 -1 24 31 1 41 24 -1 25 38 1 25 40 1 26 39 1 26 41 1 27 32 1 27 37 1 30 32 1 31 34 2 33 34 1 33 37 2 35 36 1 36 37 1 38 47 1 39 42 1 40 44 1 41 43 1 42 45 1 43 45 1 44 46 1 46 47 1', '47 51 C 27.71 -4.92 C 15.57 -4.92 C 4.63 -15.35 C 7.07 -12.56 O 5.86 -13.26 O 20.45 -10.52 O 18.03 -4.92 O 15.56 -14.72 O 17.98 -10.54 O 11.92 -15.40 O 17.98 -13.34 O 9.48 -16.78 C 25.30 -6.32 C 24.09 -4.22 C 24.09 -7.02 C 22.88 -4.92 C 21.66 -8.42 C 18.03 -9.12 C 13.14 -13.30 O 26.50 -4.22 O 15.60 -6.32 O 11.92 -12.60 O 7.07 -15.36 O 15.60 -9.12 O 9.48 -12.58 O 14.36 -11.21 O 20.45 -6.32 C 5.86 -14.66 C 25.30 -4.92 C 22.88 -6.32 C 16.78 -8.42 C 21.66 -7.02 C 18.03 -6.32 C 16.78 -7.02 C 20.45 -9.12 C 19.24 -8.42 C 19.24 -7.02 C 8.29 -13.27 C 14.36 -12.61 C 10.71 -13.29 C 15.59 -10.52 C 15.57 -13.32 C 16.78 -11.23 C 10.71 -14.69 C 16.78 -12.63 C 9.48 -15.38 C 8.29 -14.67 1 20 1 2 21 1 3 28 1 38 4 -2 5 28 2 6 35 2 7 33 1 42 8 -2 43 9 -2 44 10 -2 45 11 -1 46 12 -2 13 15 1 13 29 2 14 16 2 14 29 1 15 30 2 16 30 1 17 32 2 17 35 1 18 31 1 18 36 2 19 22 1 39 19 -1 20 29 1 21 34 1 40 22 -1 23 28 1 47 23 -1 24 31 1 41 24 -1 25 38 1 25 40 1 26 39 1 26 41 1 27 32 1 27 37 1 30 32 1 31 34 2 33 34 1 33 37 2 35 36 1 36 37 1 38 47 1 39 42 1 40 44 1 41 43 1 42 45 1 43 45 1 44 46 1 46 47 1', '47 51 C:55 27.71 -4.92 C:61 15.57 -4.92 C:21 4.63 -15.35 C:18 7.07 -12.56 O 5.86 -13.26 O 20.45 -10.52 O 18.03 -4.92 O 15.56 -14.72 O 17.98 -10.54 O 11.92 -15.40 O 17.98 -13.34 O 9.48 -16.78 C:115 25.30 -6.32 C:115 24.09 -4.22 C:129 24.09 -7.02 C:129 22.88 -4.92 C:104 21.66 -8.42 C:95 18.03 -9.12 C:67 13.14 -13.30 O 26.50 -4.22 O 15.60 -6.32 O 11.92 -12.60 O 7.07 -15.36 O 15.60 -9.12 O 9.48 -12.58 O 14.36 -11.21 O 20.45 -6.32 C:171 5.86 -14.66 C:163 25.30 -4.92 C:123 22.88 -6.32 C:158 16.78 -8.42 C:165 21.66 -7.02 C:153 18.03 -6.32 C:134 16.78 -7.02 C:183 20.45 -9.12 C:107 19.24 -8.42 C:154 19.24 -7.02 C:67 8.29 -13.27 C:78 14.36 -12.61 C:102 10.71 -13.29 C:102 15.59 -10.52 C:78 15.57 -13.32 C:75 16.78 -11.23 C:72 10.71 -14.69 C:71 16.78 -12.63 C:70 9.48 -15.38 C:76 8.29 -14.67 1 20 1 2 21 1 3 28 1 38 4 -2 5 28 2 6 35 2 7 33 1 42 8 -2 43 9 -2 44 10 -2 45 11 -1 46 12 -2 13 15 1 13 29 2 14 16 2 14 29 1 15 30 2 16 30 1 17 32 2 17 35 1 18 31 1 18 36 2 19 22 1 39 19 -1 20 29 1 21 34 1 40 22 -1 23 28 1 47 23 -1 24 31 1 41 24 -1 25 38 1 25 40 1 26 39 1 26 41 1 27 32 1 27 37 1 30 32 1 31 34 2 33 34 1 33 37 2 35 36 1 36 37 1 38 47 1 39 42 1 40 44 1 41 43 1 42 45 1 43 45 1 44 46 1 46 47 1', 'C31H36O16', 664.322, 'P', 'ph61_449_2', 1369, '', '', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(9808, 'Blazeispirol Z', '', 'Steroids', 'Ergostanes', '', '[CH3:4][C:3](=O)[CH2:2][CH2:1][C@@:10]1([CH3:19])[C:5](=O)[CH:6]=[CH:7][C:8]2=[C:9]1[CH:11]=[CH:12][C@:13]3([CH3:18])[C@@H:17]5[CH2:16][CH2:15][C@:14]23O[C@@:22]4(O[C@:25]([CH3:26])([CH3:27])[C@@H:24]([CH3:28])[C@H:23]4O)[C@H:20]5[CH3:21]', 'CC(=O)CC[C@@]1(C)C(=O)C=CC2=C1C=C[C@]3(C)[C@@H]5CC[C@]23O[C@@]4(O[C@](C)(C)[C@@H](C)[C@H]4O)[C@H]5C', '[CH3:30][C:208](=O)[CH2:39][CH2:33][C@@:51]1([CH3:26])[C:205](=O)[CH:124]=[CH:141][C:131]2=[C:143]1[CH:121]=[CH:144][C@:48]3([CH3:15])[C@@H:51]5[CH2:26][CH2:37][C@:83]23O[C@@:108]4(O[C@:85]([CH3:26])([CH3:31])[C@@H:44]([CH3:9])[C@H:85]4O)[C@H:34]5[CH3:16]', '33 37 C:4 9.08 -11.05 C:28 21.50 -13.72 C:21 21.29 -8.21 C:26 22.78 -12.56 C:27 23.13 -10.22 C:18 17.62 -7.50 C:19 13.87 -9.64 O 10.30 -8.95 O 12.72 -13.18 O 18.68 -12.45 C:6 15.15 -13.18 C:7 16.37 -12.47 C:11 15.15 -8.92 C:12 16.37 -8.21 C:2 11.51 -11.05 C:16 19.46 -9.48 C:1 12.72 -10.35 C:15 19.03 -10.20 O 21.50 -10.04 O 18.84 -11.04 C:3 10.30 -10.35 C:5 13.93 -12.47 C:9 15.15 -10.33 C:8 16.37 -11.04 C:24 21.21 -12.33 C:20 20.07 -8.92 C:23 19.92 -11.74 C:17 18.84 -8.21 C:25 22.17 -11.27 C:13 17.62 -8.92 C:10 13.93 -11.04 C:14 17.62 -10.33 C:22 20.07 -10.33 1 21 1 25 2 -1 26 3 -2 29 4 -1 29 5 -2 30 6 -1 31 7 -1 8 21 2 9 22 2 27 10 -1 11 12 2 11 22 1 12 24 1 13 14 2 13 23 1 14 30 1 15 17 1 15 21 1 16 18 1 16 28 1 17 31 1 18 32 1 19 29 1 33 19 -2 32 20 -1 20 33 1 22 31 1 23 24 2 23 31 1 24 32 1 25 27 1 25 29 1 28 26 -1 26 33 1 27 33 1 28 30 1 30 32 1', '33 37 C 9.08 -11.05 C 21.50 -13.72 C 21.29 -8.21 C 22.78 -12.56 C 23.13 -10.22 C 17.62 -7.50 C 13.87 -9.64 O 10.30 -8.95 O 12.72 -13.18 O 18.68 -12.45 C 15.15 -13.18 C 16.37 -12.47 C 15.15 -8.92 C 16.37 -8.21 C 11.51 -11.05 C 19.46 -9.48 C 12.72 -10.35 C 19.03 -10.20 O 21.50 -10.04 O 18.84 -11.04 C 10.30 -10.35 C 13.93 -12.47 C 15.15 -10.33 C 16.37 -11.04 C 21.21 -12.33 C 20.07 -8.92 C 19.92 -11.74 C 18.84 -8.21 C 22.17 -11.27 C 17.62 -8.92 C 13.93 -11.04 C 17.62 -10.33 C 20.07 -10.33 1 21 1 25 2 -1 26 3 -2 29 4 -1 29 5 -2 30 6 -1 31 7 -1 8 21 2 9 22 2 27 10 -1 11 12 2 11 22 1 12 24 1 13 14 2 13 23 1 14 30 1 15 17 1 15 21 1 16 18 1 16 28 1 17 31 1 18 32 1 19 29 1 33 19 -2 32 20 -1 20 33 1 22 31 1 23 24 2 23 31 1 24 32 1 25 27 1 25 29 1 28 26 -1 26 33 1 27 33 1 28 30 1 30 32 1', '33 37 C:30 9.08 -11.05 C:9 21.50 -13.72 C:16 21.29 -8.21 C:26 22.78 -12.56 C:31 23.13 -10.22 C:15 17.62 -7.50 C:26 13.87 -9.64 O 10.30 -8.95 O 12.72 -13.18 O 18.68 -12.45 C:124 15.15 -13.18 C:141 16.37 -12.47 C:121 15.15 -8.92 C:144 16.37 -8.21 C:39 11.51 -11.05 C:26 19.46 -9.48 C:33 12.72 -10.35 C:37 19.03 -10.20 O 21.50 -10.04 O 18.84 -11.04 C:208 10.30 -10.35 C:205 13.93 -12.47 C:143 15.15 -10.33 C:131 16.37 -11.04 C:44 21.21 -12.33 C:34 20.07 -8.92 C:85 19.92 -11.74 C:51 18.84 -8.21 C:85 22.17 -11.27 C:48 17.62 -8.92 C:51 13.93 -11.04 C:83 17.62 -10.33 C:108 20.07 -10.33 1 21 1 25 2 -1 26 3 -2 29 4 -1 29 5 -2 30 6 -1 31 7 -1 8 21 2 9 22 2 27 10 -1 11 12 2 11 22 1 12 24 1 13 14 2 13 23 1 14 30 1 15 17 1 15 21 1 16 18 1 16 28 1 17 31 1 18 32 1 19 29 1 33 19 -2 32 20 -1 20 33 1 22 31 1 23 24 2 23 31 1 24 32 1 25 27 1 25 29 1 28 26 -1 26 33 1 27 33 1 28 30 1 30 32 1', 'C28H38O5', 454.297, 'C', 'ph61_589_3', 883, '', '', '1', 1, NULL, NULL),
(9809, 'Blazeispirol G', '(20S, 22S, 23R, 24S)-14b,22:22,25-diepoxy-5-methoxy-des-A-ergosta-5,7,9-triene-11a,23-diol', 'Steroids', 'Ergostanes', '', '[CH3:5001]O[c:5]1[cH:6][cH:7][c:8]2[c:9]([c:10]1[CH3:19])[C@H:11](O)[CH2:12][C@:13]3([CH3:18])[C@@H:17]5[CH2:16][CH2:15][C@:14]23O[C@@:22]4(O[C@@:25]([CH3:27])([CH3:26])[C@@H:24]([CH3:28])[C@H:23]4O)[C@H:20]5[CH3:21]', 'COc1ccc2c(c1C)[C@H](O)C[C@]3(C)[C@@H]5CC[C@]23O[C@@]4(O[C@@](C)(C)[C@@H](C)[C@H]4O)[C@H]5C', '[CH3:56]O[c:157]1[cH:110][cH:124][c:133]2[c:135]([c:126]1[CH3:13])[C@H:66](O)[CH2:41][C@:46]3([CH3:16])[C@@H:50]5[CH2:21][CH2:38][C@:83]23O[C@@:108]4(O[C@@:84]([CH3:31])([CH3:26])[C@@H:44]([CH3:9])[C@H:85]4O)[C@H:33]5[CH3:17]', '30 34 C:5001 13.08 -11.89 C:19 14.32 -9.76 C:28 23.11 -13.14 C:21 22.90 -7.64 C:26 24.39 -11.98 C:27 24.74 -9.65 C:18 19.23 -6.93 O 15.56 -7.65 O 20.29 -11.87 C:6 16.77 -12.60 C:7 17.99 -11.89 C:16 21.07 -8.91 C:15 20.64 -9.63 C:12 17.99 -7.64 O 14.32 -12.60 O 23.07 -9.47 O 20.45 -10.47 C:10 15.54 -10.47 C:5 15.54 -11.89 C:8 17.99 -10.47 C:9 16.77 -9.76 C:11 16.77 -8.35 C:24 22.82 -11.75 C:20 21.68 -8.35 C:23 21.53 -11.17 C:17 20.45 -7.64 C:25 23.78 -10.70 C:13 19.23 -8.35 C:14 19.23 -9.76 C:22 21.68 -9.76 1 15 1 2 18 1 23 3 -1 24 4 -2 27 5 -1 27 6 -2 28 7 -1 22 8 -2 25 9 -1 10 11 1 10 19 2 11 20 2 12 13 1 12 26 1 13 29 1 14 22 1 14 28 1 15 19 1 16 27 1 30 16 -2 29 17 -1 17 30 1 18 19 1 18 21 2 20 21 1 20 29 1 21 22 1 23 25 1 23 27 1 26 24 -1 24 30 1 25 30 1 26 28 1 28 29 1', '30 34 C 13.08 -11.89 C 14.32 -9.76 C 23.11 -13.14 C 22.90 -7.64 C 24.39 -11.98 C 24.74 -9.65 C 19.23 -6.93 O 15.56 -7.65 O 20.29 -11.87 C 16.77 -12.60 C 17.99 -11.89 C 21.07 -8.91 C 20.64 -9.63 C 17.99 -7.64 O 14.32 -12.60 O 23.07 -9.47 O 20.45 -10.47 C 15.54 -10.47 C 15.54 -11.89 C 17.99 -10.47 C 16.77 -9.76 C 16.77 -8.35 C 22.82 -11.75 C 21.68 -8.35 C 21.53 -11.17 C 20.45 -7.64 C 23.78 -10.70 C 19.23 -8.35 C 19.23 -9.76 C 21.68 -9.76 1 15 1 2 18 1 23 3 -1 24 4 -2 27 5 -1 27 6 -2 28 7 -1 22 8 -2 25 9 -1 10 11 1 10 19 2 11 20 2 12 13 1 12 26 1 13 29 1 14 22 1 14 28 1 15 19 1 16 27 1 30 16 -2 29 17 -1 17 30 1 18 19 1 18 21 2 20 21 1 20 29 1 21 22 1 23 25 1 23 27 1 26 24 -1 24 30 1 25 30 1 26 28 1 28 29 1', '30 34 C:56 13.08 -11.89 C:13 14.32 -9.76 C:9 23.11 -13.14 C:17 22.90 -7.64 C:26 24.39 -11.98 C:31 24.74 -9.65 C:16 19.23 -6.93 O 15.56 -7.65 O 20.29 -11.87 C:110 16.77 -12.60 C:124 17.99 -11.89 C:21 21.07 -8.91 C:38 20.64 -9.63 C:41 17.99 -7.64 O 14.32 -12.60 O 23.07 -9.47 O 20.45 -10.47 C:126 15.54 -10.47 C:157 15.54 -11.89 C:133 17.99 -10.47 C:135 16.77 -9.76 C:66 16.77 -8.35 C:44 22.82 -11.75 C:33 21.68 -8.35 C:85 21.53 -11.17 C:50 20.45 -7.64 C:84 23.78 -10.70 C:46 19.23 -8.35 C:83 19.23 -9.76 C:108 21.68 -9.76 1 15 1 2 18 1 23 3 -1 24 4 -2 27 5 -1 27 6 -2 28 7 -1 22 8 -2 25 9 -1 10 11 1 10 19 2 11 20 2 12 13 1 12 26 1 13 29 1 14 22 1 14 28 1 15 19 1 16 27 1 30 16 -2 29 17 -1 17 30 1 18 19 1 18 21 2 20 21 1 20 29 1 21 22 1 23 25 1 23 27 1 26 24 -1 24 30 1 25 30 1 26 28 1 28 29 1', 'C25H36O5', 416.264, 'C', 'ph61_589_4', 883, '', '', '1', 1, NULL, NULL),
(9810, 'Blazeispirol I', '(20S, 22S, 23R, 24S)-14b,22:22,25-Diepoxy-des-A-ergosta-5,7,9,11-tetraene-23,28-diol', 'Steroids', 'Ergostanes', '', '[CH3:5001]O[c:5]5[cH:6][cH:7][c:8]1[c:9]([CH:11]=[CH:12][C@:13]2([CH3:18])[C@@H:17]4[CH2:16][CH2:15][C@:14]12O[C@@:22]3(O[C@:25]([CH3:26])([CH3:27])[C@@H:24]([CH2:28]O)[C@H:23]3O)[C@H:20]4[CH3:21])[c:10]5[CH3:19]', 'COc5ccc1c(C=C[C@]2(C)[C@@H]4CC[C@]12O[C@@]3(O[C@](C)(C)[C@@H](CO)[C@H]3O)[C@H]4C)c5C', '[CH3:56]O[c:156]5[cH:109][cH:121][c:132]1[c:130]([CH:122]=[CH:139][C@:47]2([CH3:16])[C@@H:51]4[CH2:25][CH2:37][C@:84]12O[C@@:108]3(O[C@:83]([CH3:26])([CH3:32])[C@@H:52]([CH2:59]O)[C@H:83]3O)[C@H:34]4[CH3:16])[c:123]5[CH3:11]', '30 34 C:5001 9.72 -9.43 C:19 10.96 -7.30 C:28 19.75 -10.68 C:21 19.54 -5.18 C:27 21.38 -7.19 C:26 21.03 -9.52 C:18 15.87 -4.47 O 16.93 -9.41 C:11 13.41 -5.89 C:12 14.63 -5.18 C:6 13.41 -10.14 C:7 14.63 -9.43 C:16 17.71 -6.45 C:15 17.28 -7.17 O 10.96 -10.14 O 19.71 -7.01 O 17.09 -8.01 C:10 12.18 -8.01 C:9 13.41 -7.30 C:5 12.18 -9.43 C:8 14.63 -8.01 C:24 19.46 -9.29 C:20 18.32 -5.89 C:23 18.17 -8.71 C:17 17.09 -5.18 C:25 20.42 -8.24 C:13 15.87 -5.89 C:14 15.87 -7.30 C:22 18.32 -7.30 O 18.71 -11.61 1 15 1 2 18 1 22 3 -1 23 4 -2 26 5 -2 26 6 -1 27 7 -1 24 8 -1 9 10 2 9 19 1 10 27 1 11 12 1 11 20 2 12 21 2 13 14 1 13 25 1 14 28 1 15 20 1 16 26 1 29 16 -2 28 17 -1 17 29 1 18 19 2 18 20 1 19 21 1 21 28 1 22 24 1 22 26 1 25 23 -1 23 29 1 24 29 1 25 27 1 27 28 1 3 30 1', '30 34 C 9.72 -9.43 C 10.96 -7.30 C 19.75 -10.68 C 19.54 -5.18 C 21.38 -7.19 C 21.03 -9.52 C 15.87 -4.47 O 16.93 -9.41 C 13.41 -5.89 C 14.63 -5.18 C 13.41 -10.14 C 14.63 -9.43 C 17.71 -6.45 C 17.28 -7.17 O 10.96 -10.14 O 19.71 -7.01 O 17.09 -8.01 C 12.18 -8.01 C 13.41 -7.30 C 12.18 -9.43 C 14.63 -8.01 C 19.46 -9.29 C 18.32 -5.89 C 18.17 -8.71 C 17.09 -5.18 C 20.42 -8.24 C 15.87 -5.89 C 15.87 -7.30 C 18.32 -7.30 O 18.71 -11.61 1 15 1 2 18 1 22 3 -1 23 4 -2 26 5 -2 26 6 -1 27 7 -1 24 8 -1 9 10 2 9 19 1 10 27 1 11 12 1 11 20 2 12 21 2 13 14 1 13 25 1 14 28 1 15 20 1 16 26 1 29 16 -2 28 17 -1 17 29 1 18 19 2 18 20 1 19 21 1 21 28 1 22 24 1 22 26 1 25 23 -1 23 29 1 24 29 1 25 27 1 27 28 1 3 30 1', '30 34 C:56 9.72 -9.43 C:11 10.96 -7.30 C:59 19.75 -10.68 C:16 19.54 -5.18 C:32 21.38 -7.19 C:26 21.03 -9.52 C:16 15.87 -4.47 O 16.93 -9.41 C:122 13.41 -5.89 C:139 14.63 -5.18 C:109 13.41 -10.14 C:121 14.63 -9.43 C:25 17.71 -6.45 C:37 17.28 -7.17 O 10.96 -10.14 O 19.71 -7.01 O 17.09 -8.01 C:123 12.18 -8.01 C:130 13.41 -7.30 C:156 12.18 -9.43 C:132 14.63 -8.01 C:52 19.46 -9.29 C:34 18.32 -5.89 C:83 18.17 -8.71 C:51 17.09 -5.18 C:83 20.42 -8.24 C:47 15.87 -5.89 C:84 15.87 -7.30 C:108 18.32 -7.30 O 18.71 -11.61 1 15 1 2 18 1 22 3 -1 23 4 -2 26 5 -2 26 6 -1 27 7 -1 24 8 -1 9 10 2 9 19 1 10 27 1 11 12 1 11 20 2 12 21 2 13 14 1 13 25 1 14 28 1 15 20 1 16 26 1 29 16 -2 28 17 -1 17 29 1 18 19 2 18 20 1 19 21 1 21 28 1 22 24 1 22 26 1 25 23 -1 23 29 1 24 29 1 25 27 1 27 28 1 3 30 1', 'C25H34O5', 414.264, 'C', 'ph61_589_5', 883, '', '', '1', 1, NULL, NULL),
(9811, 'Blazeispirol U', '(20S, 22S, 23R, 24S)-14b,22:22,25-Diepoxy-23-hydroxyergosta-4,6,8,11-tetraen-3-one', 'Steroids', 'Ergostanes', '', '[CH3:28][C@H:24]1[C@@H:23](O)[C@@:22]2(O[C@:25]1([CH3:26])[CH3:27])O[C@:14]34[CH2:15][CH2:16][C@H:17]([C@@H:20]2[CH3:21])[C@@:13]3([CH3:18])[CH:12]=[CH:11][C:9]6=[C:8]4[CH:7]=[CH:6][C:5]5=[CH:4][C:3](=O)[CH2:2][CH2:1][C@@:10]56[CH3:19]', 'C[C@H]1[C@@H](O)[C@@]2(O[C@]1(C)C)O[C@]34CC[C@H]([C@@H]2C)[C@@]3(C)C=CC6=C4C=CC5=CC(=O)CC[C@@]56C', '[CH3:9][C@H:44]1[C@@H:85](O)[C@@:108]2(O[C@:84]1([CH3:26])[CH3:31])O[C@:83]34[CH2:37][CH2:25][C@H:51]([C@@H:34]2[CH3:16])[C@@:48]3([CH3:15])[CH:142]=[CH:121][C:138]6=[C:131]4[CH:130]=[CH:125][C:166]5=[CH:124][C:198](=O)[CH2:34][CH2:33][C@@:39]56[CH3:28]', '32 37 C:28 20.39 -11.20 C:21 20.18 -5.69 C:27 22.02 -7.70 C:26 21.67 -10.04 C:18 16.51 -4.98 C:19 12.75 -7.12 O 9.17 -10.64 O 17.57 -9.93 C:6 14.04 -10.66 C:7 15.26 -9.95 C:11 14.04 -6.40 C:12 15.26 -5.69 C:4 11.60 -10.64 C:2 10.39 -8.53 C:16 18.35 -6.96 C:1 11.60 -7.83 C:15 17.92 -7.68 O 20.35 -7.52 O 17.73 -8.52 C:3 10.39 -9.94 C:5 12.81 -9.95 C:9 14.04 -7.81 C:8 15.26 -8.52 C:24 20.10 -9.81 C:20 18.96 -6.40 C:23 18.81 -9.22 C:17 17.73 -5.69 C:25 21.06 -8.75 C:13 16.51 -6.40 C:10 12.81 -8.52 C:14 16.51 -7.81 C:22 18.96 -7.81 24 1 -1 25 2 -2 28 3 -2 28 4 -1 29 5 -1 30 6 -1 7 20 2 26 8 -1 9 10 2 9 21 1 10 23 1 11 12 2 11 22 1 12 29 1 13 20 1 13 21 2 14 16 1 14 20 1 15 17 1 15 27 1 16 30 1 17 31 1 18 28 1 32 18 -2 31 19 -1 19 32 1 21 30 1 22 23 2 22 30 1 23 31 1 24 26 1 24 28 1 27 25 -1 25 32 1 26 32 1 27 29 1 29 31 1', '32 37 C 20.39 -11.20 C 20.18 -5.69 C 22.02 -7.70 C 21.67 -10.04 C 16.51 -4.98 C 12.75 -7.12 O 9.17 -10.64 O 17.57 -9.93 C 14.04 -10.66 C 15.26 -9.95 C 14.04 -6.40 C 15.26 -5.69 C 11.60 -10.64 C 10.39 -8.53 C 18.35 -6.96 C 11.60 -7.83 C 17.92 -7.68 O 20.35 -7.52 O 17.73 -8.52 C 10.39 -9.94 C 12.81 -9.95 C 14.04 -7.81 C 15.26 -8.52 C 20.10 -9.81 C 18.96 -6.40 C 18.81 -9.22 C 17.73 -5.69 C 21.06 -8.75 C 16.51 -6.40 C 12.81 -8.52 C 16.51 -7.81 C 18.96 -7.81 24 1 -1 25 2 -2 28 3 -2 28 4 -1 29 5 -1 30 6 -1 7 20 2 26 8 -1 9 10 2 9 21 1 10 23 1 11 12 2 11 22 1 12 29 1 13 20 1 13 21 2 14 16 1 14 20 1 15 17 1 15 27 1 16 30 1 17 31 1 18 28 1 32 18 -2 31 19 -1 19 32 1 21 30 1 22 23 2 22 30 1 23 31 1 24 26 1 24 28 1 27 25 -1 25 32 1 26 32 1 27 29 1 29 31 1', '32 37 C:9 20.39 -11.20 C:16 20.18 -5.69 C:31 22.02 -7.70 C:26 21.67 -10.04 C:15 16.51 -4.98 C:28 12.75 -7.12 O 9.17 -10.64 O 17.57 -9.93 C:125 14.04 -10.66 C:130 15.26 -9.95 C:121 14.04 -6.40 C:142 15.26 -5.69 C:124 11.60 -10.64 C:34 10.39 -8.53 C:25 18.35 -6.96 C:33 11.60 -7.83 C:37 17.92 -7.68 O 20.35 -7.52 O 17.73 -8.52 C:198 10.39 -9.94 C:166 12.81 -9.95 C:138 14.04 -7.81 C:131 15.26 -8.52 C:44 20.10 -9.81 C:34 18.96 -6.40 C:85 18.81 -9.22 C:51 17.73 -5.69 C:84 21.06 -8.75 C:48 16.51 -6.40 C:39 12.81 -8.52 C:83 16.51 -7.81 C:108 18.96 -7.81 24 1 -1 25 2 -2 28 3 -2 28 4 -1 29 5 -1 30 6 -1 7 20 2 26 8 -1 9 10 2 9 21 1 10 23 1 11 12 2 11 22 1 12 29 1 13 20 1 13 21 2 14 16 1 14 20 1 15 17 1 15 27 1 16 30 1 17 31 1 18 28 1 32 18 -2 31 19 -1 19 32 1 21 30 1 22 23 2 22 30 1 23 31 1 24 26 1 24 28 1 27 25 -1 25 32 1 26 32 1 27 29 1 29 31 1', 'C28H36O4', 436.297, 'C', 'ph61_589_6', 883, '', '', '1', 1, NULL, NULL),
(9812, 'Blazeispirol V', '(20S, 22S, 23R, 24S)-14b,22:22,25-Diepoxy-6a,7a,23-trihydroxyergosta-4,8,11-trien-3-one', 'Steroids', 'Ergostanes', '', '[CH3:28][C@H:24]1[C@@H:23](O)[C@@:22]2(O[C@@:25]1([CH3:27])[CH3:26])O[C@:14]34[CH2:15][CH2:16][C@H:17]([C@@H:20]2[CH3:21])[C@@:13]3([CH3:18])[CH:12]=[CH:11][C:9]5=[C:8]4[C@H:7](O)[C@H:6](O)[C:5]6=[CH:4][C:3](=O)[CH2:2][CH2:1][C@:10]56[CH3:19]', 'C[C@H]1[C@@H](O)[C@@]2(O[C@@]1(C)C)O[C@]34CC[C@H]([C@@H]2C)[C@@]3(C)C=CC5=C4[C@H](O)[C@H](O)C6=CC(=O)CC[C@]56C', '[CH3:9][C@H:44]1[C@@H:85](O)[C@@:108]2(O[C@@:85]1([CH3:30])[CH3:26])O[C@:83]34[CH2:38][CH2:26][C@H:51]([C@@H:34]2[CH3:16])[C@@:48]3([CH3:15])[CH:143]=[CH:120][C:134]5=[C:133]4[C@H:66](O)[C@H:69](O)[C:166]6=[CH:122][C:198](=O)[CH2:34][CH2:34][C@:39]56[CH3:23]', '34 39 C:28 20.91 -13.27 C:21 20.70 -7.76 C:27 22.54 -9.78 C:26 22.19 -12.11 C:18 17.03 -7.05 C:19 13.26 -9.20 O 9.67 -12.71 O 14.58 -14.13 O 16.98 -12.73 O 18.09 -12.00 C:11 14.58 -8.47 C:12 15.78 -7.76 C:4 12.11 -12.71 C:2 10.90 -10.61 C:16 18.87 -9.04 C:1 12.11 -9.91 C:15 18.44 -9.76 O 20.91 -9.60 O 18.25 -10.60 C:3 10.90 -12.01 C:9 14.58 -9.89 C:5 13.32 -12.02 C:8 15.78 -10.60 C:24 20.62 -11.88 C:20 19.48 -8.47 C:6 14.58 -12.73 C:7 15.78 -12.02 C:23 19.33 -11.29 C:17 18.25 -7.76 C:25 21.58 -10.82 C:13 17.03 -8.47 C:10 13.32 -10.60 C:14 17.03 -9.89 C:22 19.48 -9.89 24 1 -1 25 2 -2 30 3 -2 30 4 -1 31 5 -1 32 6 -1 7 20 2 26 8 -2 27 9 -2 28 10 -1 11 12 2 11 21 1 12 31 1 13 20 1 13 22 2 14 16 1 14 20 1 15 17 1 15 29 1 16 32 1 17 33 1 18 30 1 34 18 -2 33 19 -1 19 34 1 21 23 2 21 32 1 22 26 1 22 32 1 23 27 1 23 33 1 24 28 1 24 30 1 29 25 -1 25 34 1 26 27 1 28 34 1 29 31 1 31 33 1', '34 39 C 20.91 -13.27 C 20.70 -7.76 C 22.54 -9.78 C 22.19 -12.11 C 17.03 -7.05 C 13.26 -9.20 O 9.67 -12.71 O 14.58 -14.13 O 16.98 -12.73 O 18.09 -12.00 C 14.58 -8.47 C 15.78 -7.76 C 12.11 -12.71 C 10.90 -10.61 C 18.87 -9.04 C 12.11 -9.91 C 18.44 -9.76 O 20.91 -9.60 O 18.25 -10.60 C 10.90 -12.01 C 14.58 -9.89 C 13.32 -12.02 C 15.78 -10.60 C 20.62 -11.88 C 19.48 -8.47 C 14.58 -12.73 C 15.78 -12.02 C 19.33 -11.29 C 18.25 -7.76 C 21.58 -10.82 C 17.03 -8.47 C 13.32 -10.60 C 17.03 -9.89 C 19.48 -9.89 24 1 -1 25 2 -2 30 3 -2 30 4 -1 31 5 -1 32 6 -1 7 20 2 26 8 -2 27 9 -2 28 10 -1 11 12 2 11 21 1 12 31 1 13 20 1 13 22 2 14 16 1 14 20 1 15 17 1 15 29 1 16 32 1 17 33 1 18 30 1 34 18 -2 33 19 -1 19 34 1 21 23 2 21 32 1 22 26 1 22 32 1 23 27 1 23 33 1 24 28 1 24 30 1 29 25 -1 25 34 1 26 27 1 28 34 1 29 31 1 31 33 1', '34 39 C:9 20.91 -13.27 C:16 20.70 -7.76 C:30 22.54 -9.78 C:26 22.19 -12.11 C:15 17.03 -7.05 C:23 13.26 -9.20 O 9.67 -12.71 O 14.58 -14.13 O 16.98 -12.73 O 18.09 -12.00 C:120 14.58 -8.47 C:143 15.78 -7.76 C:122 12.11 -12.71 C:34 10.90 -10.61 C:26 18.87 -9.04 C:34 12.11 -9.91 C:38 18.44 -9.76 O 20.91 -9.60 O 18.25 -10.60 C:198 10.90 -12.01 C:134 14.58 -9.89 C:166 13.32 -12.02 C:133 15.78 -10.60 C:44 20.62 -11.88 C:34 19.48 -8.47 C:69 14.58 -12.73 C:66 15.78 -12.02 C:85 19.33 -11.29 C:51 18.25 -7.76 C:85 21.58 -10.82 C:48 17.03 -8.47 C:39 13.32 -10.60 C:83 17.03 -9.89 C:108 19.48 -9.89 24 1 -1 25 2 -2 30 3 -2 30 4 -1 31 5 -1 32 6 -1 7 20 2 26 8 -2 27 9 -2 28 10 -1 11 12 2 11 21 1 12 31 1 13 20 1 13 22 2 14 16 1 14 20 1 15 17 1 15 29 1 16 32 1 17 33 1 18 30 1 34 18 -2 33 19 -1 19 34 1 21 23 2 21 32 1 22 26 1 22 32 1 23 27 1 23 33 1 24 28 1 24 30 1 29 25 -1 25 34 1 26 27 1 28 34 1 29 31 1 31 33 1', 'C28H38O6', 470.296, 'C', 'ph61_589_7', 883, '', '', '1', 1, NULL, NULL),
(9813, 'Blazeispirol V1', '(20S, 22S, 23R, 24S)-14b,22:22,25-Diepoxy-6b,7a,23-trihydroxyergosta-4,8,11-trien-3-one', 'Steroids', 'Ergostanes', '', '[CH3:28][C@H:24]1[C@@H:23](O)[C@@:22]2(O[C@@:25]1([CH3:27])[CH3:26])O[C@:14]34[CH2:15][CH2:16][C@H:17]([C@@H:20]2[CH3:21])[C@@:13]3([CH3:18])[CH:12]=[CH:11][C:9]5=[C:8]4[C@H:7](O)[C@@H:6](O)[C:5]6=[CH:4][C:3](=O)[CH2:2][CH2:1][C@:10]56[CH3:19]', 'C[C@H]1[C@@H](O)[C@@]2(O[C@@]1(C)C)O[C@]34CC[C@H]([C@@H]2C)[C@@]3(C)C=CC5=C4[C@H](O)[C@@H](O)C6=CC(=O)CC[C@]56C', '[CH3:9][C@H:44]1[C@@H:85](O)[C@@:108]2(O[C@@:85]1([CH3:30])[CH3:26])O[C@:83]34[CH2:38][CH2:26][C@H:51]([C@@H:34]2[CH3:16])[C@@:48]3([CH3:15])[CH:142]=[CH:120][C:133]5=[C:132]4[C@H:68](O)[C@@H:76](O)[C:164]6=[CH:128][C:199](=O)[CH2:34][CH2:35][C@:37]56[CH3:24]', '34 39 C:28 20.90 -13.27 C:21 20.69 -7.76 C:27 22.53 -9.78 C:26 22.18 -12.11 C:18 17.03 -7.05 C:19 13.26 -9.20 O 9.67 -12.71 O 14.58 -14.13 O 16.98 -12.73 O 18.09 -12.00 C:11 14.58 -8.47 C:12 15.78 -7.76 C:4 12.11 -12.71 C:2 10.90 -10.61 C:16 18.87 -9.04 C:1 12.11 -9.91 C:15 18.44 -9.76 O 20.90 -9.60 O 18.25 -10.60 C:3 10.90 -12.01 C:9 14.58 -9.89 C:5 13.32 -12.02 C:8 15.78 -10.60 C:24 20.61 -11.88 C:20 19.48 -8.47 C:6 14.58 -12.73 C:7 15.78 -12.02 C:23 19.33 -11.29 C:17 18.25 -7.76 C:25 21.57 -10.82 C:13 17.03 -8.47 C:10 13.32 -10.60 C:14 17.03 -9.89 C:22 19.48 -9.89 24 1 -1 25 2 -2 30 3 -2 30 4 -1 31 5 -1 32 6 -1 7 20 2 26 8 -1 27 9 -2 28 10 -1 11 12 2 11 21 1 12 31 1 13 20 1 13 22 2 14 16 1 14 20 1 15 17 1 15 29 1 16 32 1 17 33 1 18 30 1 34 18 -2 33 19 -1 19 34 1 21 23 2 21 32 1 22 26 1 22 32 1 23 27 1 23 33 1 24 28 1 24 30 1 29 25 -1 25 34 1 26 27 1 28 34 1 29 31 1 31 33 1', '34 39 C 20.90 -13.27 C 20.69 -7.76 C 22.53 -9.78 C 22.18 -12.11 C 17.03 -7.05 C 13.26 -9.20 O 9.67 -12.71 O 14.58 -14.13 O 16.98 -12.73 O 18.09 -12.00 C 14.58 -8.47 C 15.78 -7.76 C 12.11 -12.71 C 10.90 -10.61 C 18.87 -9.04 C 12.11 -9.91 C 18.44 -9.76 O 20.90 -9.60 O 18.25 -10.60 C 10.90 -12.01 C 14.58 -9.89 C 13.32 -12.02 C 15.78 -10.60 C 20.61 -11.88 C 19.48 -8.47 C 14.58 -12.73 C 15.78 -12.02 C 19.33 -11.29 C 18.25 -7.76 C 21.57 -10.82 C 17.03 -8.47 C 13.32 -10.60 C 17.03 -9.89 C 19.48 -9.89 24 1 -1 25 2 -2 30 3 -2 30 4 -1 31 5 -1 32 6 -1 7 20 2 26 8 -1 27 9 -2 28 10 -1 11 12 2 11 21 1 12 31 1 13 20 1 13 22 2 14 16 1 14 20 1 15 17 1 15 29 1 16 32 1 17 33 1 18 30 1 34 18 -2 33 19 -1 19 34 1 21 23 2 21 32 1 22 26 1 22 32 1 23 27 1 23 33 1 24 28 1 24 30 1 29 25 -1 25 34 1 26 27 1 28 34 1 29 31 1 31 33 1', '34 39 C:9 20.90 -13.27 C:16 20.69 -7.76 C:30 22.53 -9.78 C:26 22.18 -12.11 C:15 17.03 -7.05 C:24 13.26 -9.20 O 9.67 -12.71 O 14.58 -14.13 O 16.98 -12.73 O 18.09 -12.00 C:120 14.58 -8.47 C:142 15.78 -7.76 C:128 12.11 -12.71 C:34 10.90 -10.61 C:26 18.87 -9.04 C:35 12.11 -9.91 C:38 18.44 -9.76 O 20.90 -9.60 O 18.25 -10.60 C:199 10.90 -12.01 C:133 14.58 -9.89 C:164 13.32 -12.02 C:132 15.78 -10.60 C:44 20.61 -11.88 C:34 19.48 -8.47 C:76 14.58 -12.73 C:68 15.78 -12.02 C:85 19.33 -11.29 C:51 18.25 -7.76 C:85 21.57 -10.82 C:48 17.03 -8.47 C:37 13.32 -10.60 C:83 17.03 -9.89 C:108 19.48 -9.89 24 1 -1 25 2 -2 30 3 -2 30 4 -1 31 5 -1 32 6 -1 7 20 2 26 8 -1 27 9 -2 28 10 -1 11 12 2 11 21 1 12 31 1 13 20 1 13 22 2 14 16 1 14 20 1 15 17 1 15 29 1 16 32 1 17 33 1 18 30 1 34 18 -2 33 19 -1 19 34 1 21 23 2 21 32 1 22 26 1 22 32 1 23 27 1 23 33 1 24 28 1 24 30 1 29 25 -1 25 34 1 26 27 1 28 34 1 29 31 1 31 33 1', 'C28H38O6', 470.296, 'C', 'ph61_589_8', 883, '', '', '1', 1, NULL, NULL),
(9814, 'Blazeispirol Z1', '(20S, 22S, 23R, 24S)-14b,22:22,25-Diepoxy-23-hydroxy-4,5-seco-ergosta-6,8-diene-3,5-dione', 'Steroids', 'Ergostanes', '', '[CH3:4][C:3](=O)[CH2:2][CH2:1][C@@:10]1([CH3:19])[C:5](=O)[CH:6]=[CH:7][C:8]2=[C:9]1[CH2:11][CH2:12][C@:13]3([CH3:18])[C@@H:17]5[CH2:16][CH2:15][C@:14]23O[C@@:22]4(O[C@@:25]([CH3:27])([CH3:26])[C@@H:24]([CH3:28])[C@H:23]4O)[C@H:20]5[CH3:21]', 'CC(=O)CC[C@@]1(C)C(=O)C=CC2=C1CC[C@]3(C)[C@@H]5CC[C@]23O[C@@]4(O[C@@](C)(C)[C@@H](C)[C@H]4O)[C@H]5C', '[CH3:30][C:208](=O)[CH2:39][CH2:34][C@@:53]1([CH3:26])[C:206](=O)[CH:124]=[CH:141][C:131]2=[C:147]1[CH2:22][CH2:29][C@:43]3([CH3:15])[C@@H:50]5[CH2:21][CH2:38][C@:82]23O[C@@:108]4(O[C@@:85]([CH3:31])([CH3:25])[C@@H:44]([CH3:9])[C@H:85]4O)[C@H:34]5[CH3:17]', '33 37 C:4 9.09 -11.00 C:28 21.51 -13.67 C:21 21.30 -8.16 C:27 23.14 -10.17 C:26 22.79 -12.51 C:19 13.87 -9.59 C:18 17.63 -7.45 O 10.30 -8.90 O 12.72 -13.13 O 18.69 -12.40 C:6 15.16 -13.13 C:7 16.38 -12.42 C:2 11.51 -11.00 C:11 15.16 -8.87 C:16 19.47 -9.43 C:1 12.72 -10.30 C:12 16.38 -8.16 C:15 19.04 -10.15 O 21.47 -9.99 O 18.85 -10.99 C:3 10.30 -10.30 C:5 13.94 -12.42 C:8 16.38 -10.99 C:9 15.16 -10.28 C:24 21.22 -12.28 C:20 20.08 -8.87 C:23 19.93 -11.69 C:17 18.85 -8.16 C:25 22.18 -11.22 C:10 13.94 -10.99 C:13 17.63 -8.87 C:14 17.63 -10.28 C:22 20.08 -10.28 1 21 1 25 2 -1 26 3 -2 29 4 -2 29 5 -1 30 6 -1 31 7 -1 8 21 2 9 22 2 27 10 -1 11 12 2 11 22 1 12 23 1 13 16 1 13 21 1 14 17 1 14 24 1 15 18 1 15 28 1 16 30 1 17 31 1 18 32 1 19 29 1 33 19 -2 32 20 -1 20 33 1 22 30 1 23 24 2 23 32 1 24 30 1 25 27 1 25 29 1 28 26 -1 26 33 1 27 33 1 28 31 1 31 32 1', '33 37 C 9.09 -11.00 C 21.51 -13.67 C 21.30 -8.16 C 23.14 -10.17 C 22.79 -12.51 C 13.87 -9.59 C 17.63 -7.45 O 10.30 -8.90 O 12.72 -13.13 O 18.69 -12.40 C 15.16 -13.13 C 16.38 -12.42 C 11.51 -11.00 C 15.16 -8.87 C 19.47 -9.43 C 12.72 -10.30 C 16.38 -8.16 C 19.04 -10.15 O 21.47 -9.99 O 18.85 -10.99 C 10.30 -10.30 C 13.94 -12.42 C 16.38 -10.99 C 15.16 -10.28 C 21.22 -12.28 C 20.08 -8.87 C 19.93 -11.69 C 18.85 -8.16 C 22.18 -11.22 C 13.94 -10.99 C 17.63 -8.87 C 17.63 -10.28 C 20.08 -10.28 1 21 1 25 2 -1 26 3 -2 29 4 -2 29 5 -1 30 6 -1 31 7 -1 8 21 2 9 22 2 27 10 -1 11 12 2 11 22 1 12 23 1 13 16 1 13 21 1 14 17 1 14 24 1 15 18 1 15 28 1 16 30 1 17 31 1 18 32 1 19 29 1 33 19 -2 32 20 -1 20 33 1 22 30 1 23 24 2 23 32 1 24 30 1 25 27 1 25 29 1 28 26 -1 26 33 1 27 33 1 28 31 1 31 32 1', '33 37 C:30 9.09 -11.00 C:9 21.51 -13.67 C:17 21.30 -8.16 C:31 23.14 -10.17 C:25 22.79 -12.51 C:26 13.87 -9.59 C:15 17.63 -7.45 O 10.30 -8.90 O 12.72 -13.13 O 18.69 -12.40 C:124 15.16 -13.13 C:141 16.38 -12.42 C:39 11.51 -11.00 C:22 15.16 -8.87 C:21 19.47 -9.43 C:34 12.72 -10.30 C:29 16.38 -8.16 C:38 19.04 -10.15 O 21.47 -9.99 O 18.85 -10.99 C:208 10.30 -10.30 C:206 13.94 -12.42 C:131 16.38 -10.99 C:147 15.16 -10.28 C:44 21.22 -12.28 C:34 20.08 -8.87 C:85 19.93 -11.69 C:50 18.85 -8.16 C:85 22.18 -11.22 C:53 13.94 -10.99 C:43 17.63 -8.87 C:82 17.63 -10.28 C:108 20.08 -10.28 1 21 1 25 2 -1 26 3 -2 29 4 -2 29 5 -1 30 6 -1 31 7 -1 8 21 2 9 22 2 27 10 -1 11 12 2 11 22 1 12 23 1 13 16 1 13 21 1 14 17 1 14 24 1 15 18 1 15 28 1 16 30 1 17 31 1 18 32 1 19 29 1 33 19 -2 32 20 -1 20 33 1 22 30 1 23 24 2 23 32 1 24 30 1 25 27 1 25 29 1 28 26 -1 26 33 1 27 33 1 28 31 1 31 32 1', 'C28H40O5', 456.297, 'C', 'ph61_589_9', 883, '', '', '1', 1, NULL, NULL),
(9815, '', '2,6-Dimethyl-5-oxoheptanoic acid', 'Aliphatics', 'Acids', '', '[CH3:8][CH:6]([CH3:7])[C:5](=O)[CH2:4][CH2:3][CH:2]([CH3:9])[C:1](=O)O', 'CC(C)C(=O)CCC(C)C(=O)O', '[CH3:17][CH:41]([CH3:18])[C:214](=O)[CH2:38][CH2:27][CH:39]([CH3:18])[C:182](=O)O', '12 11 C:8 8.98 -9.77 C:7 7.77 -11.87 C:9 13.83 -9.77 O 15.04 -13.27 O 10.19 -13.27 O 16.25 -11.17 C:4 11.40 -11.17 C:3 12.62 -11.87 C:1 15.04 -11.87 C:5 10.19 -11.87 C:6 8.98 -11.17 C:2 13.83 -11.17 1 11 1 2 11 1 3 12 1 4 9 2 5 10 2 6 9 1 7 8 1 7 10 1 8 12 1 9 12 1 10 11 1', '12 11 C 8.98 -9.77 C 7.77 -11.87 C 13.83 -9.77 O 15.04 -13.27 O 10.19 -13.27 O 16.25 -11.17 C 11.40 -11.17 C 12.62 -11.87 C 15.04 -11.87 C 10.19 -11.87 C 8.98 -11.17 C 13.83 -11.17 1 11 1 2 11 1 3 12 1 4 9 2 5 10 2 6 9 1 7 8 1 7 10 1 8 12 1 9 12 1 10 11 1', '12 11 C:17 8.98 -9.77 C:18 7.77 -11.87 C:18 13.83 -9.77 O 15.04 -13.27 O 10.19 -13.27 O 16.25 -11.17 C:38 11.40 -11.17 C:27 12.62 -11.87 C:182 15.04 -11.87 C:214 10.19 -11.87 C:41 8.98 -11.17 C:39 13.83 -11.17 1 11 1 2 11 1 3 12 1 4 9 2 5 10 2 6 9 1 7 8 1 7 10 1 8 12 1 9 12 1 10 11 1', 'C9H16O3', 172.094, 'C', 'ph61_669_2a', 1491, '', '', '1', 1, NULL, NULL),
(9816, '', '2-Methyl-5-oxohexanoic acid', 'Aliphatics', 'Acids', '', '[CH3:6][C:5](=O)[CH2:4][CH2:3][CH:2]([CH3:7])[C:1](=O)O', 'CC(=O)CCC(C)C(=O)O', '[CH3:27][C:208](=O)[CH2:41][CH2:30][CH:39]([CH3:17])[C:182](=O)O', '10 9 C:6 9.76 -11.96 C:7 14.61 -10.56 O 10.98 -14.06 O 15.83 -14.06 O 17.04 -11.96 C:4 12.19 -11.96 C:3 13.40 -12.66 C:5 10.98 -12.66 C:1 15.83 -12.66 C:2 14.61 -11.96 1 8 1 2 10 1 3 8 2 4 9 2 5 9 1 6 7 1 6 8 1 7 10 1 9 10 1', '10 9 C 9.76 -11.96 C 14.61 -10.56 O 10.98 -14.06 O 15.83 -14.06 O 17.04 -11.96 C 12.19 -11.96 C 13.40 -12.66 C 10.98 -12.66 C 15.83 -12.66 C 14.61 -11.96 1 8 1 2 10 1 3 8 2 4 9 2 5 9 1 6 7 1 6 8 1 7 10 1 9 10 1', '10 9 C:27 9.76 -11.96 C:17 14.61 -10.56 O 10.98 -14.06 O 15.83 -14.06 O 17.04 -11.96 C:41 12.19 -11.96 C:30 13.40 -12.66 C:208 10.98 -12.66 C:182 15.83 -12.66 C:39 14.61 -11.96 1 8 1 2 10 1 3 8 2 4 9 2 5 9 1 6 7 1 6 8 1 7 10 1 9 10 1', 'C7H12O3', 144.073, 'C', 'ph61_669_2b', 1491, '', '', '1', 1, NULL, NULL),
(9817, '', '5-Oxoheptanoic acid', 'Aliphatics', 'Acids', '', '[CH3:7][CH2:6][C:5](=O)[CH2:4][CH2:3][CH2:2][C:1](=O)O', 'CCC(=O)CCCC(=O)O', '[CH3:8][CH2:33][C:211](=O)[CH2:41][CH2:19][CH2:36][C:179](=O)O', '10 9 C:7 7.77 -11.87 O 15.04 -13.27 O 10.19 -13.27 O 16.25 -11.17 C:6 8.98 -11.17 C:3 12.62 -11.87 C:2 13.83 -11.17 C:4 11.40 -11.17 C:1 15.04 -11.87 C:5 10.19 -11.87 1 5 1 2 9 2 3 10 2 4 9 1 5 10 1 6 7 1 6 8 1 7 9 1 8 10 1', '10 9 C 7.77 -11.87 O 15.04 -13.27 O 10.19 -13.27 O 16.25 -11.17 C 8.98 -11.17 C 12.62 -11.87 C 13.83 -11.17 C 11.40 -11.17 C 15.04 -11.87 C 10.19 -11.87 1 5 1 2 9 2 3 10 2 4 9 1 5 10 1 6 7 1 6 8 1 7 9 1 8 10 1', '10 9 C:8 7.77 -11.87 O 15.04 -13.27 O 10.19 -13.27 O 16.25 -11.17 C:33 8.98 -11.17 C:19 12.62 -11.87 C:36 13.83 -11.17 C:41 11.40 -11.17 C:179 15.04 -11.87 C:211 10.19 -11.87 1 5 1 2 9 2 3 10 2 4 9 1 5 10 1 6 7 1 6 8 1 7 9 1 8 10 1', 'C7H12O3', 144.073, 'C', 'ph61_669_2c', 1491, '', '', '1', 1, NULL, NULL),
(9818, '', '5-Cyclohexyl-5-oxopentanoic acid', 'Aliphatics', 'Acids', '', 'O=[C:1](O)[CH2:2][CH2:3][CH2:4][C:5](=O)[CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]1', 'O=C(O)CCCC(=O)C1CCCCC1', 'O=[C:179](O)[CH2:33][CH2:10][CH2:39][C:214](=O)[CH:51]1[CH2:26][CH2:17][CH2:29][CH2:17][CH2:26]1', '14 14 O 19.18 -13.27 O 14.33 -13.27 O 20.39 -11.17 C:9 10.69 -9.77 C:3 16.76 -11.87 C:8 11.91 -9.07 C:10 10.69 -11.17 C:2 17.97 -11.17 C:4 15.54 -11.17 C:7 13.12 -9.77 C:11 11.91 -11.87 C:1 19.18 -11.87 C:5 14.33 -11.87 C:6 13.12 -11.17 1 12 2 2 13 2 3 12 1 4 6 1 4 7 1 5 8 1 5 9 1 6 10 1 7 11 1 8 12 1 9 13 1 10 14 1 11 14 1 13 14 1', '14 14 O 19.18 -13.27 O 14.33 -13.27 O 20.39 -11.17 C 10.69 -9.77 C 16.76 -11.87 C 11.91 -9.07 C 10.69 -11.17 C 17.97 -11.17 C 15.54 -11.17 C 13.12 -9.77 C 11.91 -11.87 C 19.18 -11.87 C 14.33 -11.87 C 13.12 -11.17 1 12 2 2 13 2 3 12 1 4 6 1 4 7 1 5 8 1 5 9 1 6 10 1 7 11 1 8 12 1 9 13 1 10 14 1 11 14 1 13 14 1', '14 14 O 19.18 -13.27 O 14.33 -13.27 O 20.39 -11.17 C:29 10.69 -9.77 C:10 16.76 -11.87 C:17 11.91 -9.07 C:17 10.69 -11.17 C:33 17.97 -11.17 C:39 15.54 -11.17 C:26 13.12 -9.77 C:26 11.91 -11.87 C:179 19.18 -11.87 C:214 14.33 -11.87 C:51 13.12 -11.17 1 12 2 2 13 2 3 12 1 4 6 1 4 7 1 5 8 1 5 9 1 6 10 1 7 11 1 8 12 1 9 13 1 10 14 1 11 14 1 13 14 1', 'C11H18O3', 198.116, 'C', 'ph61_669_2d', 1491, '', '', '1', 1, NULL, NULL),
(9819, '', 'Methyl 2,6-dimethyl-5-oxoheptanoate', 'Aliphatics', 'Acids', '', '[CH3:1001]O[C:1](=O)[CH:2]([CH3:9])[CH2:3][CH2:4][C:5](=O)[CH:6]([CH3:8])[CH3:7]', 'COC(=O)C(C)CCC(=O)C(C)C', '[CH3:52]O[C:177](=O)[CH:39]([CH3:18])[CH2:28][CH2:38][C:214](=O)[CH:41]([CH3:17])[CH3:18]', '13 12 C:1001 20.43 -11.48 C:8 11.94 -9.38 C:7 10.73 -11.48 C:9 16.80 -9.38 O 13.16 -12.88 O 18.01 -12.88 C:4 14.37 -10.78 C:3 15.59 -11.48 O 19.22 -10.78 C:5 13.16 -11.48 C:1 18.01 -11.48 C:6 11.94 -10.78 C:2 16.80 -10.78 1 9 1 2 12 1 3 12 1 4 13 1 5 10 2 6 11 2 7 8 1 7 10 1 8 13 1 9 11 1 10 12 1 11 13 1', '13 12 C 20.43 -11.48 C 11.94 -9.38 C 10.73 -11.48 C 16.80 -9.38 O 13.16 -12.88 O 18.01 -12.88 C 14.37 -10.78 C 15.59 -11.48 O 19.22 -10.78 C 13.16 -11.48 C 18.01 -11.48 C 11.94 -10.78 C 16.80 -10.78 1 9 1 2 12 1 3 12 1 4 13 1 5 10 2 6 11 2 7 8 1 7 10 1 8 13 1 9 11 1 10 12 1 11 13 1', '13 12 C:52 20.43 -11.48 C:17 11.94 -9.38 C:18 10.73 -11.48 C:18 16.80 -9.38 O 13.16 -12.88 O 18.01 -12.88 C:38 14.37 -10.78 C:28 15.59 -11.48 O 19.22 -10.78 C:214 13.16 -11.48 C:177 18.01 -11.48 C:41 11.94 -10.78 C:39 16.80 -10.78 1 9 1 2 12 1 3 12 1 4 13 1 5 10 2 6 11 2 7 8 1 7 10 1 8 13 1 9 11 1 10 12 1 11 13 1', 'C10H18O3', 186.105, 'C', 'ph61_669_3a', 1491, '', '', '1', 1, NULL, NULL),
(9820, '', 'Methyl 2-methyl-5-oxohexanoate', 'Aliphatics', 'Acids', '', '[CH3:1001]O[C:1](=O)[CH:2]([CH3:9])[CH2:3][CH2:4][C:5]([CH3:6])=O', 'COC(=O)C(C)CCC(C)=O', '[CH3:51]O[C:177](=O)[CH:39]([CH3:17])[CH2:27][CH2:41][C:208]([CH3:30])=O', '11 10 C:1001 19.82 -11.48 C:6 11.33 -10.78 C:9 16.18 -9.38 O 12.54 -12.88 O 17.39 -12.88 C:4 13.75 -10.78 C:3 14.97 -11.48 O 18.60 -10.78 C:5 12.54 -11.48 C:1 17.39 -11.48 C:2 16.18 -10.78 1 8 1 2 9 1 3 11 1 4 9 2 5 10 2 6 7 1 6 9 1 7 11 1 8 10 1 10 11 1', '11 10 C 19.82 -11.48 C 11.33 -10.78 C 16.18 -9.38 O 12.54 -12.88 O 17.39 -12.88 C 13.75 -10.78 C 14.97 -11.48 O 18.60 -10.78 C 12.54 -11.48 C 17.39 -11.48 C 16.18 -10.78 1 8 1 2 9 1 3 11 1 4 9 2 5 10 2 6 7 1 6 9 1 7 11 1 8 10 1 10 11 1', '11 10 C:51 19.82 -11.48 C:30 11.33 -10.78 C:17 16.18 -9.38 O 12.54 -12.88 O 17.39 -12.88 C:41 13.75 -10.78 C:27 14.97 -11.48 O 18.60 -10.78 C:208 12.54 -11.48 C:177 17.39 -11.48 C:39 16.18 -10.78 1 8 1 2 9 1 3 11 1 4 9 2 5 10 2 6 7 1 6 9 1 7 11 1 8 10 1 10 11 1', 'C8H14O3', 158.084, 'C', 'ph61_669_3b', 1491, '', '', '1', 1, NULL, NULL),
(9821, '6-Hydroxyethiin A', '(RSRC)-R-(2-Hydroxyethyl)cysteine sulfoxide', 'Aminoacids-Peptides', 'Aminoacids', '', 'N[C@@H:2]([CH2:3]S(-O)[CH2:5][CH2:6]O)[C:1](=O)O', 'N[C@@H](CS(-O)CCO)C(=O)O', 'N[C@@H:50]([CH2:51]S(-O)[CH2:54][CH2:55]O)[C:171](=O)O', '11 10 N 17.96 -8.85 O 19.15 -12.35 O 11.90 -10.96 O 20.38 -10.26 O 15.56 -8.85 C:6 13.11 -10.26 C:5 14.33 -10.96 C:3 16.77 -10.96 C:1 19.15 -10.96 C:2 17.96 -10.26 S+ 15.56 -10.26 10 1 -2 2 9 2 3 6 1 4 9 1 11 5 -1 6 7 1 7 11 1 8 10 1 8 11 1 9 10 1', '11 10 N 17.96 -8.85 O 19.15 -12.35 O 11.90 -10.96 O 20.38 -10.26 O 15.56 -8.85 C 13.11 -10.26 C 14.33 -10.96 C 16.77 -10.96 C 19.15 -10.96 C 17.96 -10.26 S+ 15.56 -10.26 10 1 -2 2 9 2 3 6 1 4 9 1 11 5 -1 6 7 1 7 11 1 8 10 1 8 11 1 9 10 1', '11 10 N 17.96 -8.85 O 19.15 -12.35 O 11.90 -10.96 O 20.38 -10.26 O 15.56 -8.85 C:55 13.11 -10.26 C:54 14.33 -10.96 C:51 16.77 -10.96 C:171 19.15 -10.96 C:50 17.96 -10.26 S+ 15.56 -10.26 10 1 -2 2 9 2 3 6 1 4 9 1 11 5 -1 6 7 1 7 11 1 8 10 1 8 11 1 9 10 1', 'C5H12NO4S', 182.124, 'W', 'ph61_675_1a', 1202, '', '', '1', 1, NULL, NULL),
(9822, '6-Hydroxyethiin A', '(SSRC)-S-(2-Hydroxyethyl)cysteine sulfoxide', 'Aminoacids-Peptides', 'Aminoacids', '', 'N[C@@H:2]([CH2:3]S(-O)[CH2:5][CH2:6]O)[C:1](=O)O', 'N[C@@H](CS(-O)CCO)C(=O)O', 'N[C@@H:51]([CH2:52]S(-O)[CH2:55][CH2:55]O)[C:172](=O)O', '11 10 N 17.96 -8.85 O 19.15 -12.35 O 11.90 -10.96 O 20.38 -10.26 O 15.56 -8.85 C:6 13.11 -10.26 C:5 14.33 -10.96 C:3 16.77 -10.96 C:1 19.15 -10.96 C:2 17.96 -10.26 S+ 15.56 -10.26 10 1 -2 2 9 2 3 6 1 4 9 1 11 5 -2 6 7 1 7 11 1 8 10 1 8 11 1 9 10 1', '11 10 N 17.96 -8.85 O 19.15 -12.35 O 11.90 -10.96 O 20.38 -10.26 O 15.56 -8.85 C 13.11 -10.26 C 14.33 -10.96 C 16.77 -10.96 C 19.15 -10.96 C 17.96 -10.26 S+ 15.56 -10.26 10 1 -2 2 9 2 3 6 1 4 9 1 11 5 -2 6 7 1 7 11 1 8 10 1 8 11 1 9 10 1', '11 10 N 17.96 -8.85 O 19.15 -12.35 O 11.90 -10.96 O 20.38 -10.26 O 15.56 -8.85 C:55 13.11 -10.26 C:55 14.33 -10.96 C:52 16.77 -10.96 C:172 19.15 -10.96 C:51 17.96 -10.26 S+ 15.56 -10.26 10 1 -2 2 9 2 3 6 1 4 9 1 11 5 -2 6 7 1 7 11 1 8 10 1 8 11 1 9 10 1', 'C5H12NO4S', 182.124, 'W+W', 'ph61_675_1b', 1202, '', '', '1', 1, NULL, NULL),
(9823, '', '(R)-S-(2-Hydroxyethyl)cysteine', 'Aminoacids-Peptides', 'Aminoacids', '', 'N[C@@H:2]([CH2:3]S[CH2:101][CH2:102]O)[C:1](=O)O', 'N[C@@H](CSCCO)C(=O)O', 'N[C@@H:54]([CH2:32]S[CH2:34][CH2:60]O)[C:173](=O)O', '10 9 N 17.92 -8.85 O 19.20 -12.31 O 11.90 -11.08 O 20.31 -10.18 C:102 13.09 -10.35 C:101 14.32 -11.02 C:3 16.73 -11.02 S 15.50 -10.29 C:1 19.20 -10.91 C:2 17.92 -10.29 10 1 -2 2 9 2 3 5 1 4 9 1 5 6 1 6 8 1 7 8 1 7 10 1 9 10 1', '10 9 N 17.92 -8.85 O 19.20 -12.31 O 11.90 -11.08 O 20.31 -10.18 C 13.09 -10.35 C 14.32 -11.02 C 16.73 -11.02 S 15.50 -10.29 C 19.20 -10.91 C 17.92 -10.29 10 1 -2 2 9 2 3 5 1 4 9 1 5 6 1 6 8 1 7 8 1 7 10 1 9 10 1', '10 9 N 17.92 -8.85 O 19.20 -12.31 O 11.90 -11.08 O 20.31 -10.18 C:60 13.09 -10.35 C:34 14.32 -11.02 C:32 16.73 -11.02 S 15.50 -10.29 C:173 19.20 -10.91 C:54 17.92 -10.29 10 1 -2 2 9 2 3 5 1 4 9 1 5 6 1 6 8 1 7 8 1 7 10 1 9 10 1', 'C5H11NO3S', 165.124, 'W', 'ph61_675_2', 1202, '', '', '1', 1, NULL, NULL),
(9824, '', 'S-(2-Hydroxyethyl)-2-(hydroxyethane)thiosulfinate', 'Aliphatics', 'Thiosulfinates', '', 'O=S([CH2:101][CH2:102]O)S[CH2:2][CH2:1]O', 'O=S(CCO)SCCO', 'O=S([CH2:37][CH2:63]O)S[CH2:57][CH2:60]O', '9 8 O 14.34 -10.07 O 19.19 -11.36 O 10.73 -12.26 C:1 18.01 -12.09 C:102 11.93 -11.53 C:2 16.78 -11.42 C:101 13.16 -12.20 S 15.58 -12.15 S 14.35 -11.47 1 9 2 2 4 1 3 5 1 4 6 1 5 7 1 6 8 1 7 9 1 8 9 1', '9 8 O 14.34 -10.07 O 19.19 -11.36 O 10.73 -12.26 C 18.01 -12.09 C 11.93 -11.53 C 16.78 -11.42 C 13.16 -12.20 S 15.58 -12.15 S 14.35 -11.47 1 9 2 2 4 1 3 5 1 4 6 1 5 7 1 6 8 1 7 9 1 8 9 1', '9 8 O 14.34 -10.07 O 19.19 -11.36 O 10.73 -12.26 C:60 18.01 -12.09 C:63 11.93 -11.53 C:57 16.78 -11.42 C:37 13.16 -12.20 S 15.58 -12.15 S 14.35 -11.47 1 9 2 2 4 1 3 5 1 4 6 1 5 7 1 6 8 1 7 9 1 8 9 1', 'C4H10O3S2', 170.173, 'M', 'ph61_675_3', 1202, '', '', '1', 1, NULL, NULL),
(9825, '', 'S-(2-Hydroxyethyl)phenylmethanethiosulfinate', 'Aromatics', 'Benzenes', 'Thiosulfinates', 'O=S([CH2:101][c:102]1[cH:107][cH:106][cH:105][cH:104][cH:103]1)S[CH2:2][CH2:1]O', 'O=S(Cc1ccccc1)SCCO', 'O=S([CH2:63][c:130]1[cH:130][cH:132][cH:132][cH:132][cH:130]1)S[CH2:36][CH2:63]O', '13 13 O 15.58 -10.37 O 20.42 -11.66 C:105 10.73 -10.49 C:106 11.93 -9.76 C:104 10.73 -11.89 C:107 13.18 -10.43 C:103 12.00 -12.56 C:1 19.24 -12.39 C:2 18.02 -11.72 C:101 14.41 -12.50 S 16.82 -12.45 C:102 13.18 -11.83 S 15.59 -11.77 1 13 2 2 8 1 3 4 2 3 5 1 4 6 1 5 7 2 6 12 2 7 12 1 8 9 1 9 11 1 10 12 1 10 13 1 11 13 1', '13 13 O 15.58 -10.37 O 20.42 -11.66 C 10.73 -10.49 C 11.93 -9.76 C 10.73 -11.89 C 13.18 -10.43 C 12.00 -12.56 C 19.24 -12.39 C 18.02 -11.72 C 14.41 -12.50 S 16.82 -12.45 C 13.18 -11.83 S 15.59 -11.77 1 13 2 2 8 1 3 4 2 3 5 1 4 6 1 5 7 2 6 12 2 7 12 1 8 9 1 9 11 1 10 12 1 10 13 1 11 13 1', '13 13 O 15.58 -10.37 O 20.42 -11.66 C:132 10.73 -10.49 C:132 11.93 -9.76 C:132 10.73 -11.89 C:130 13.18 -10.43 C:130 12.00 -12.56 C:63 19.24 -12.39 C:36 18.02 -11.72 C:63 14.41 -12.50 S 16.82 -12.45 C:130 13.18 -11.83 S 15.59 -11.77 1 13 2 2 8 1 3 4 2 3 5 1 4 6 1 5 7 2 6 12 2 7 12 1 8 9 1 9 11 1 10 12 1 10 13 1 11 13 1', 'C9H12O2S2', 216.227, 'M', 'ph61_675_4', 1202, '', '', '1', 1, NULL, NULL),
(9826, '', 'S-Benzyl-(2-hydroxyethane) thiosulfinate', 'Aromatics', 'Benzenes', 'Thiosulfinates', 'O=S([CH2:2][CH2:1]O)S[CH2:101][c:102]1[cH:103][cH:104][cH:105][cH:106][cH:107]1', 'O=S(CCO)SCc1ccccc1', 'O=S([CH2:57][CH2:60]O)S[CH2:38][c:129]1[cH:130][cH:130][cH:138][cH:130][cH:130]1', '13 13 O 16.82 -13.17 O 20.42 -10.98 C:105 10.73 -9.82 C:104 10.73 -11.21 C:106 11.92 -9.09 C:103 11.99 -11.88 C:107 13.18 -9.76 C:1 19.24 -11.71 C:2 18.02 -11.04 C:101 14.41 -11.82 S 15.59 -11.09 C:102 13.18 -11.15 S 16.82 -11.77 1 13 2 2 8 1 3 4 1 3 5 2 4 6 2 5 7 1 6 12 1 7 12 2 8 9 1 9 13 1 10 11 1 10 12 1 11 13 1', '13 13 O 16.82 -13.17 O 20.42 -10.98 C 10.73 -9.82 C 10.73 -11.21 C 11.92 -9.09 C 11.99 -11.88 C 13.18 -9.76 C 19.24 -11.71 C 18.02 -11.04 C 14.41 -11.82 S 15.59 -11.09 C 13.18 -11.15 S 16.82 -11.77 1 13 2 2 8 1 3 4 1 3 5 2 4 6 2 5 7 1 6 12 1 7 12 2 8 9 1 9 13 1 10 11 1 10 12 1 11 13 1', '13 13 O 16.82 -13.17 O 20.42 -10.98 C:138 10.73 -9.82 C:130 10.73 -11.21 C:130 11.92 -9.09 C:130 11.99 -11.88 C:130 13.18 -9.76 C:60 19.24 -11.71 C:57 18.02 -11.04 C:38 14.41 -11.82 S 15.59 -11.09 C:129 13.18 -11.15 S 16.82 -11.77 1 13 2 2 8 1 3 4 1 3 5 2 4 6 2 5 7 1 6 12 1 7 12 2 8 9 1 9 13 1 10 11 1 10 12 1 11 13 1', 'C9H12O2S2', 216.227, 'M', 'ph61_675_5', 1202, '', '', '1', 1, NULL, NULL),
(9827, '', 'S-Benzyl phenylmethanethiosulfinate', 'Aromatics', 'Benzenes', 'Thiosulfinates', 'O=S([CH2:101][c:102]1[cH:103][cH:104][cH:105][cH:106][cH:107]1)S[CH2:7][c:6]2[cH:1][cH:2][cH:3][cH:4][cH:5]2', 'O=S(Cc1ccccc1)SCc2ccccc2', 'O=S([CH2:63][c:131]1[cH:129][cH:129][cH:130][cH:129][cH:129]1)S[CH2:36][c:132]2[cH:128][cH:129][cH:130][cH:129][cH:128]2', '17 18 O 14.93 -9.38 C:3 21.01 -12.75 C:105 10.08 -9.51 C:2 19.81 -13.47 C:4 21.01 -11.36 C:104 10.08 -10.90 C:106 11.27 -8.78 C:1 18.56 -12.79 C:5 19.76 -10.68 C:103 11.34 -11.57 C:107 12.53 -9.45 C:7 17.36 -10.73 C:101 13.75 -11.51 S 16.16 -11.46 C:6 18.56 -11.40 C:102 12.53 -10.84 S 14.93 -10.78 1 17 2 2 4 2 2 5 1 3 6 1 3 7 2 4 8 1 5 9 2 6 10 2 7 11 1 8 15 2 9 15 1 10 16 1 11 16 2 12 14 1 12 15 1 13 16 1 13 17 1 14 17 1', '17 18 O 14.93 -9.38 C 21.01 -12.75 C 10.08 -9.51 C 19.81 -13.47 C 21.01 -11.36 C 10.08 -10.90 C 11.27 -8.78 C 18.56 -12.79 C 19.76 -10.68 C 11.34 -11.57 C 12.53 -9.45 C 17.36 -10.73 C 13.75 -11.51 S 16.16 -11.46 C 18.56 -11.40 C 12.53 -10.84 S 14.93 -10.78 1 17 2 2 4 2 2 5 1 3 6 1 3 7 2 4 8 1 5 9 2 6 10 2 7 11 1 8 15 2 9 15 1 10 16 1 11 16 2 12 14 1 12 15 1 13 16 1 13 17 1 14 17 1', '17 18 O 14.93 -9.38 C:130 21.01 -12.75 C:130 10.08 -9.51 C:129 19.81 -13.47 C:129 21.01 -11.36 C:129 10.08 -10.90 C:129 11.27 -8.78 C:128 18.56 -12.79 C:128 19.76 -10.68 C:129 11.34 -11.57 C:129 12.53 -9.45 C:36 17.36 -10.73 C:63 13.75 -11.51 S 16.16 -11.46 C:132 18.56 -11.40 C:131 12.53 -10.84 S 14.93 -10.78 1 17 2 2 4 2 2 5 1 3 6 1 3 7 2 4 8 1 5 9 2 6 10 2 7 11 1 8 15 2 9 15 1 10 16 1 11 16 2 12 14 1 12 15 1 13 16 1 13 17 1 14 17 1', 'C14H14OS2', 262.281, 'A', 'ph61_675_6', 1202, '', '', '1', 1, NULL, NULL),
(9829, 'Helibisabonol A', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH3:15][c:3]1[cH:4][c:5](O)[c:6]([C@H:7]([CH3:14])[CH2:8][CH2:9][C@H:10](O)[C:11]([CH3:13])([CH3:12])O)[cH:1][c:2]1O', 'Cc1cc(O)c([C@H](C)CC[C@H](O)C(C)(C)O)cc1O', '[CH3:15][c:122]1[cH:118][c:148](O)[c:132]([C@H:30]([CH3:21])[CH2:35][CH2:24][C@H:79](O)[C:72]([CH3:29])([CH3:26])O)[cH:113][c:149]1O', '19 19 C:15 10.65 -12.71 C:14 15.48 -8.51 C:13 21.60 -10.60 C:12 20.37 -8.51 O 10.65 -9.91 O 15.48 -12.68 O 19.24 -11.98 O 21.60 -9.19 C:4 13.07 -12.71 C:1 13.07 -9.89 C:8 16.71 -10.60 C:9 17.93 -9.89 C:3 11.88 -12.00 C:2 11.88 -10.60 C:5 14.28 -12.00 C:6 14.28 -10.60 C:7 15.49 -9.89 C:10 19.18 -10.60 C:11 20.37 -9.89 1 13 1 17 2 -2 3 19 1 4 19 1 5 14 1 6 15 1 18 7 -1 8 19 1 9 13 1 9 15 2 10 14 1 10 16 2 11 12 1 11 17 1 12 18 1 13 14 2 15 16 1 16 17 1 18 19 1', '19 19 C 10.65 -12.71 C 15.48 -8.51 C 21.60 -10.60 C 20.37 -8.51 O 10.65 -9.91 O 15.48 -12.68 O 19.24 -11.98 O 21.60 -9.19 C 13.07 -12.71 C 13.07 -9.89 C 16.71 -10.60 C 17.93 -9.89 C 11.88 -12.00 C 11.88 -10.60 C 14.28 -12.00 C 14.28 -10.60 C 15.49 -9.89 C 19.18 -10.60 C 20.37 -9.89 1 13 1 17 2 -2 3 19 1 4 19 1 5 14 1 6 15 1 18 7 -1 8 19 1 9 13 1 9 15 2 10 14 1 10 16 2 11 12 1 11 17 1 12 18 1 13 14 2 15 16 1 16 17 1 18 19 1', '19 19 C:15 10.65 -12.71 C:21 15.48 -8.51 C:29 21.60 -10.60 C:26 20.37 -8.51 O 10.65 -9.91 O 15.48 -12.68 O 19.24 -11.98 O 21.60 -9.19 C:118 13.07 -12.71 C:113 13.07 -9.89 C:35 16.71 -10.60 C:24 17.93 -9.89 C:122 11.88 -12.00 C:149 11.88 -10.60 C:148 14.28 -12.00 C:132 14.28 -10.60 C:30 15.49 -9.89 C:79 19.18 -10.60 C:72 20.37 -9.89 1 13 1 17 2 -2 3 19 1 4 19 1 5 14 1 6 15 1 18 7 -1 8 19 1 9 13 1 9 15 2 10 14 1 10 16 2 11 12 1 11 17 1 12 18 1 13 14 2 15 16 1 16 17 1 18 19 1', 'C15H24O4', 268.158, 'A', 'ph61_687_3', 1400, '', '', '1', 1, NULL, NULL),
(9830, 'Helibisabonol B', '', 'Terpenoids', 'Sesquiterpenoids', 'Bisabolanes', '[CH3:15][c:3]1[cH:4][c:5](O)[c:6]([C@H:7]([CH3:14])[CH:8]=[CH:9][C@@H:10](O)[C:11]([CH3:13])([CH3:12])O)[cH:1][c:2]1O', 'Cc1cc(O)c([C@H](C)C=C[C@@H](O)C(C)(C)O)cc1O', '[CH3:15][c:122]1[cH:118][c:148](O)[c:132]([C@H:29]([CH3:21])[CH:138]=[CH:128][C@@H:9999](O)[C:72]([CH3:27])([CH3:26])O)[cH:113][c:149]1O', '19 19 C:15 10.64 -12.70 C:14 15.47 -8.51 C:13 21.59 -10.59 C:12 20.36 -8.51 O 10.64 -9.91 O 15.47 -12.67 O 19.23 -11.97 O 21.59 -9.19 C:8 16.70 -10.59 C:9 17.92 -9.89 C:4 13.06 -12.70 C:1 13.06 -9.89 C:3 11.87 -11.99 C:2 11.87 -10.59 C:5 14.27 -11.99 C:6 14.27 -10.59 C:7 15.48 -9.89 C:10 19.17 -10.59 C:11 20.36 -9.89 1 13 1 17 2 -2 3 19 1 4 19 1 5 14 1 6 15 1 18 7 -2 8 19 1 9 10 2 9 17 1 10 18 1 11 13 1 11 15 2 12 14 1 12 16 2 13 14 2 15 16 1 16 17 1 18 19 1', '19 19 C 10.64 -12.70 C 15.47 -8.51 C 21.59 -10.59 C 20.36 -8.51 O 10.64 -9.91 O 15.47 -12.67 O 19.23 -11.97 O 21.59 -9.19 C 16.70 -10.59 C 17.92 -9.89 C 13.06 -12.70 C 13.06 -9.89 C 11.87 -11.99 C 11.87 -10.59 C 14.27 -11.99 C 14.27 -10.59 C 15.48 -9.89 C 19.17 -10.59 C 20.36 -9.89 1 13 1 17 2 -2 3 19 1 4 19 1 5 14 1 6 15 1 18 7 -2 8 19 1 9 10 2 9 17 1 10 18 1 11 13 1 11 15 2 12 14 1 12 16 2 13 14 2 15 16 1 16 17 1 18 19 1', '19 19 C:15 10.64 -12.70 C:21 15.47 -8.51 C:27 21.59 -10.59 C:26 20.36 -8.51 O 10.64 -9.91 O 15.47 -12.67 O 19.23 -11.97 O 21.59 -9.19 C:138 16.70 -10.59 C:128 17.92 -9.89 C:118 13.06 -12.70 C:113 13.06 -9.89 C:122 11.87 -11.99 C:149 11.87 -10.59 C:148 14.27 -11.99 C:132 14.27 -10.59 C:29 15.48 -9.89 C 19.17 -10.59 C:72 20.36 -9.89 1 13 1 17 2 -2 3 19 1 4 19 1 5 14 1 6 15 1 18 7 -2 8 19 1 9 10 2 9 17 1 10 18 1 11 13 1 11 15 2 12 14 1 12 16 2 13 14 2 15 16 1 16 17 1 18 19 1', 'C15H22O4', 266.158, 'A', 'ph61_687_4', 1400, 'error: C-10 at 31.9', '', '1', 1, NULL, NULL),
(9831, 'Euoverrine A', '', 'Terpenoids', 'Sesquiterpenoids', 'Agarofurans', '[CH3:14002][C:14001](=O)O[CH2:14][C@:10]25[C@H:9](O[C:9001]([CH3:9002])=O)[C@H:8](O[C:8001]([CH3:8002])=O)[CH:7]3[C@@H:6](O[C:6001](=O)[CH:6002]1[CH:6003]=[CH:6004][CH:6005]=[CH:6006][CH2:6007]1)[C@@:5]27O[C@@:11]3([CH3:13])[CH2:12]O[C:112](=O)[c:103]4[cH:104][cH:105][cH:106]n[c:102]4[C@H:107]([CH3:109])[C@H:108]([CH3:110])[C:111](=O)O[C@@H:3]([C@H:2](O[C:2001]([CH3:2002])=O)[C@@H:1]5O[C:1001](=O)[c:1002]6[cH:1007][cH:1006][cH:1005][cH:1004][cH:1003]6)[C@:4]7([CH3:15])O', 'CC(=O)OC[C@]25[C@H](OC(C)=O)[C@H](OC(C)=O)C3[C@@H](OC(=O)C1C=CC=CC1)[C@@]27O[C@@]3(C)COC(=O)c4cccnc4[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]5OC(=O)c6ccccc6)[C@]7(C)O', '[CH3:22][C:170](=O)O[CH2:60][C@:53]25[C@H:72](O[C:170]([CH3:21])=O)[C@H:69](O[C:169]([CH3:20])=O)[CH:50]3[C@@H:75](O[C:166](=O)[CH:130]1[CH:129]=[CH:131][CH:134]=[CH:131][CH2:130]1)[C@@:94]27O[C@@:84]3([CH3:18])[CH2:72]O[C:169](=O)[c:125]4[cH:138][cH:121][cH:151]n[c:165]4[C@H:36]([CH3:12])[C@H:45]([CH3:9])[C:174](=O)O[C@@H:78]([C@H:70](O[C:169]([CH3:19])=O)[C@@H:75]5O[C:165](=O)[c:129]6[cH:129][cH:130][cH:133][cH:130][cH:129]6)[C@:71]7([CH3:23])O', '67 73 C:14002 15.78 -4.09 C:2002 9.77 -8.96 C:8002 21.79 -8.96 C:9002 18.23 -5.49 C:110 14.80 -13.45 C:109 12.43 -16.15 C:15 15.35 -12.87 C:13 19.32 -11.75 O 17.21 -5.50 O 10.98 -11.08 O 20.57 -11.08 O 19.41 -7.60 O 18.75 -16.79 O 12.20 -7.55 O 11.27 -14.04 O 17.36 -14.89 O 13.84 -12.87 C:6005 22.43 -13.79 C:6004 21.74 -12.58 C:6006 21.74 -15.00 C:6003 20.33 -12.58 C:1005 13.41 -2.64 C:1006 14.59 -3.34 C:1004 12.20 -3.34 C:105 16.16 -18.50 C:106 14.80 -18.50 C:1007 14.59 -4.77 C:1003 12.20 -4.77 C:104 16.84 -17.32 C:6007 20.33 -15.00 C:12 18.86 -13.29 C:14 15.78 -8.31 N 14.12 -17.33 O 15.78 -6.90 O 18.86 -14.75 O 12.20 -8.97 O 19.32 -8.97 O 16.98 -7.58 O 14.59 -7.58 O 12.43 -12.03 O 16.98 -13.14 O 15.78 -12.41 C:14001 15.78 -5.50 C:2001 10.98 -9.67 C:8001 20.57 -9.67 C:9001 18.23 -6.89 C:112 17.93 -15.73 C:1001 13.41 -6.87 C:111 12.43 -13.38 C:6001 18.13 -13.79 C:1002 13.41 -5.47 C:103 16.16 -16.15 C:102 14.80 -16.15 C:108 13.61 -14.10 C:107 13.61 -15.46 C:6002 19.63 -13.79 C:2 13.41 -9.67 C:8 18.14 -9.67 C:3 13.41 -11.05 C:9 16.98 -8.99 C:1 14.59 -8.99 C:6 16.98 -11.74 C:7 18.13 -11.05 C:4 14.59 -11.74 C:11 18.13 -12.41 C:10 15.78 -9.67 C:5 15.78 -11.05 1 43 1 2 44 1 3 45 1 4 46 1 54 5 -1 55 6 -2 64 7 -2 65 8 -1 9 43 2 10 44 2 11 45 2 12 46 2 13 47 2 14 48 2 15 49 2 16 50 2 64 17 -1 18 19 1 18 20 2 19 21 2 20 30 1 21 56 1 22 23 2 22 24 1 23 27 1 24 28 2 25 26 2 25 29 1 26 33 1 27 51 2 28 51 1 29 52 2 30 56 1 31 35 1 65 31 -2 32 34 1 66 32 -2 33 53 2 34 43 1 35 47 1 36 44 1 57 36 -2 37 45 1 58 37 -2 38 46 1 60 38 -2 39 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13.61 -14.10 C 13.61 -15.46 C 19.63 -13.79 C 13.41 -9.67 C 18.14 -9.67 C 13.41 -11.05 C 16.98 -8.99 C 14.59 -8.99 C 16.98 -11.74 C 18.13 -11.05 C 14.59 -11.74 C 18.13 -12.41 C 15.78 -9.67 C 15.78 -11.05 1 43 1 2 44 1 3 45 1 4 46 1 54 5 -1 55 6 -2 64 7 -2 65 8 -1 9 43 2 10 44 2 11 45 2 12 46 2 13 47 2 14 48 2 15 49 2 16 50 2 64 17 -1 18 19 1 18 20 2 19 21 2 20 30 1 21 56 1 22 23 2 22 24 1 23 27 1 24 28 2 25 26 2 25 29 1 26 33 1 27 51 2 28 51 1 29 52 2 30 56 1 31 35 1 65 31 -2 32 34 1 66 32 -2 33 53 2 34 43 1 35 47 1 36 44 1 57 36 -2 37 45 1 58 37 -2 38 46 1 60 38 -2 39 48 1 61 39 -2 40 49 1 59 40 -1 41 50 1 62 41 -1 42 65 1 67 42 -1 47 52 1 48 51 1 49 54 1 50 56 1 52 53 1 53 55 1 54 55 1 57 59 1 57 61 1 58 60 1 58 63 1 59 64 1 60 66 1 61 66 1 62 63 1 62 67 1 63 65 1 64 67 1 66 67 1', '67 73 C:22 15.78 -4.09 C:19 9.77 -8.96 C:20 21.79 -8.96 C:21 18.23 -5.49 C:9 14.80 -13.45 C:12 12.43 -16.15 C:23 15.35 -12.87 C:18 19.32 -11.75 O 17.21 -5.50 O 10.98 -11.08 O 20.57 -11.08 O 19.41 -7.60 O 18.75 -16.79 O 12.20 -7.55 O 11.27 -14.04 O 17.36 -14.89 O 13.84 -12.87 C:134 22.43 -13.79 C:131 21.74 -12.58 C:131 21.74 -15.00 C:129 20.33 -12.58 C:133 13.41 -2.64 C:130 14.59 -3.34 C:130 12.20 -3.34 C:121 16.16 -18.50 C:151 14.80 -18.50 C:129 14.59 -4.77 C:129 12.20 -4.77 C:138 16.84 -17.32 C:130 20.33 -15.00 C:72 18.86 -13.29 C:60 15.78 -8.31 N 14.12 -17.33 O 15.78 -6.90 O 18.86 -14.75 O 12.20 -8.97 O 19.32 -8.97 O 16.98 -7.58 O 14.59 -7.58 O 12.43 -12.03 O 16.98 -13.14 O 15.78 -12.41 C:170 15.78 -5.50 C:169 10.98 -9.67 C:169 20.57 -9.67 C:170 18.23 -6.89 C:169 17.93 -15.73 C:165 13.41 -6.87 C:174 12.43 -13.38 C:166 18.13 -13.79 C:129 13.41 -5.47 C:125 16.16 -16.15 C:165 14.80 -16.15 C:45 13.61 -14.10 C:36 13.61 -15.46 C:130 19.63 -13.79 C:70 13.41 -9.67 C:69 18.14 -9.67 C:78 13.41 -11.05 C:72 16.98 -8.99 C:75 14.59 -8.99 C:75 16.98 -11.74 C:50 18.13 -11.05 C:71 14.59 -11.74 C:84 18.13 -12.41 C:53 15.78 -9.67 C:94 15.78 -11.05 1 43 1 2 44 1 3 45 1 4 46 1 54 5 -1 55 6 -2 64 7 -2 65 8 -1 9 43 2 10 44 2 11 45 2 12 46 2 13 47 2 14 48 2 15 49 2 16 50 2 64 17 -1 18 19 1 18 20 2 19 21 2 20 30 1 21 56 1 22 23 2 22 24 1 23 27 1 24 28 2 25 26 2 25 29 1 26 33 1 27 51 2 28 51 1 29 52 2 30 56 1 31 35 1 65 31 -2 32 34 1 66 32 -2 33 53 2 34 43 1 35 47 1 36 44 1 57 36 -2 37 45 1 58 37 -2 38 46 1 60 38 -2 39 48 1 61 39 -2 40 49 1 59 40 -1 41 50 1 62 41 -1 42 65 1 67 42 -1 47 52 1 48 51 1 49 54 1 50 56 1 52 53 1 53 55 1 54 55 1 57 59 1 57 61 1 58 60 1 58 63 1 59 64 1 60 66 1 61 66 1 62 63 1 62 67 1 63 65 1 64 67 1 66 67 1', 'C48H53NO18', 931.51, 'C', 'ph61_699_1', 1027, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(9832, 'Euoverrine B', '', 'Terpenoids', 'Sesquiterpenoids', 'Agarofurans', '[CH3:14002][C:14001](=O)O[CH2:14][C@:10]14[C@H:9](O[C:9001]([CH3:9002])=O)[C@@H:8](O[C:8001]([CH3:8002])=O)[CH:7]2[C@@H:6](O[C:6001]([CH3:6002])=O)[C@@:5]16O[C@@:11]2([CH3:13])[CH2:12]O[C:112](=O)[c:103]3[cH:104][cH:105][cH:106]n[c:102]3[CH2:107][CH2:108][C@@H:109]([CH3:110])[C:111](=O)O[C@@H:3]([C@H:2](O[C:2001]([CH3:2002])=O)[C@@H:1]4O[C:1001](=O)[c:1002]5[cH:1003][cH:1004][cH:1005][cH:1006][cH:1007]5)[C@:4]6([CH3:15])O', 'CC(=O)OC[C@]14[C@H](OC(C)=O)[C@@H](OC(C)=O)C2[C@@H](OC(C)=O)[C@@]16O[C@@]2(C)COC(=O)c3cccnc3CC[C@@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]4OC(=O)c5ccccc5)[C@]6(C)O', 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(9843, '', '5-Hydroxy-4''-methoxy-2",2"-dimethylpyrano-(7,8:6",5")flavanone', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([C@@H:2]3[CH2:3][C:4](=O)[c:10]2[c:5](O)[cH:6][c:7]1O[C:8003]([CH3:8301])([CH3:8004])[CH:8002]=[CH:8001][c:8]1[c:9]2O3)[cH:102][cH:103]4', 'COc4ccc([C@@H]3CC(=O)c2c(O)cc1OC(C)(C)C=Cc1c2O3)cc4', '[CH3:55]O[c:160]4[cH:114][cH:128][c:131]([C@@H:79]3[CH2:43][C:196](=O)[c:103]2[c:164](O)[cH:98][c:162]1O[C:78]([CH3:29])([CH3:28])[CH:126]=[CH:116][c:102]1[c:157]2O3)[cH:128][cH:114]4', '26 29 C:104001 22.22 -8.85 C:8301 8.88 -9.54 C:8004 9.09 -7.84 O 14.93 -14.44 O 12.51 -14.44 C:8001 12.51 -8.85 C:8002 11.30 -8.15 C:105 18.58 -8.15 C:103 19.79 -10.25 C:106 17.37 -8.85 C:102 18.58 -10.95 C:6 11.29 -12.34 C:3 16.15 -12.34 O 21.00 -8.15 O 14.93 -10.25 O 10.09 -10.25 C:4 14.93 -13.04 C:5 12.51 -13.04 C:104 19.79 -8.85 C:101 17.37 -10.25 C:8 12.51 -10.25 C:7 11.29 -10.95 C:9 13.72 -10.95 C:10 13.72 -12.34 C:2 16.15 -10.95 C:8003 10.10 -8.85 1 14 1 2 26 1 3 26 1 4 17 2 5 18 1 6 7 2 6 21 1 7 26 1 8 10 2 8 19 1 9 11 1 9 19 2 10 20 1 11 20 2 12 18 1 12 22 2 13 17 1 13 25 1 14 19 1 15 23 1 15 25 1 16 22 1 16 26 1 17 24 1 18 24 2 25 20 -2 21 22 1 21 23 2 23 24 1', '26 29 C 22.22 -8.85 C 8.88 -9.54 C 9.09 -7.84 O 14.93 -14.44 O 12.51 -14.44 C 12.51 -8.85 C 11.30 -8.15 C 18.58 -8.15 C 19.79 -10.25 C 17.37 -8.85 C 18.58 -10.95 C 11.29 -12.34 C 16.15 -12.34 O 21.00 -8.15 O 14.93 -10.25 O 10.09 -10.25 C 14.93 -13.04 C 12.51 -13.04 C 19.79 -8.85 C 17.37 -10.25 C 12.51 -10.25 C 11.29 -10.95 C 13.72 -10.95 C 13.72 -12.34 C 16.15 -10.95 C 10.10 -8.85 1 14 1 2 26 1 3 26 1 4 17 2 5 18 1 6 7 2 6 21 1 7 26 1 8 10 2 8 19 1 9 11 1 9 19 2 10 20 1 11 20 2 12 18 1 12 22 2 13 17 1 13 25 1 14 19 1 15 23 1 15 25 1 16 22 1 16 26 1 17 24 1 18 24 2 25 20 -2 21 22 1 21 23 2 23 24 1', '26 29 C:55 22.22 -8.85 C:29 8.88 -9.54 C:28 9.09 -7.84 O 14.93 -14.44 O 12.51 -14.44 C:116 12.51 -8.85 C:126 11.30 -8.15 C:114 18.58 -8.15 C:114 19.79 -10.25 C:128 17.37 -8.85 C:128 18.58 -10.95 C:98 11.29 -12.34 C:43 16.15 -12.34 O 21.00 -8.15 O 14.93 -10.25 O 10.09 -10.25 C:196 14.93 -13.04 C:164 12.51 -13.04 C:160 19.79 -8.85 C:131 17.37 -10.25 C:102 12.51 -10.25 C:162 11.29 -10.95 C:157 13.72 -10.95 C:103 13.72 -12.34 C:79 16.15 -10.95 C:78 10.10 -8.85 1 14 1 2 26 1 3 26 1 4 17 2 5 18 1 6 7 2 6 21 1 7 26 1 8 10 2 8 19 1 9 11 1 9 19 2 10 20 1 11 20 2 12 18 1 12 22 2 13 17 1 13 25 1 14 19 1 15 23 1 15 25 1 16 22 1 16 26 1 17 24 1 18 24 2 25 20 -2 21 22 1 21 23 2 23 24 1', 'C21H20O5', 352.222, 'C', 'ph61_867_1', 1005, '', '', '1', 1, NULL, NULL),
(9844, '', '5,4''-Dihydroxy-[2"-(1-hydroxy-1-methylethyl)dihydrofurano](7,8:5",4")flavanone', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH3:8004][C:8003]([CH3:8301])(O)[CH:8002]4[CH2:8001][c:8]2[c:7]([cH:6][c:5](O)[c:10]3[C:4](=O)[CH2:3][C@@H:2]([c:101]1[cH:102][cH:103][c:104](O)[cH:105][cH:106]1)O[c:9]23)O4', 'CC(C)(O)C4Cc2c(cc(O)c3C(=O)C[C@@H](c1ccc(O)cc1)Oc23)O4', '[CH3:26][C:71]([CH3:26])(O)[CH:27]4[CH2:93][c:105]2[c:170]([cH:92][c:166](O)[c:104]3[C:197](=O)[CH2:44][C@@H:80]([c:131]1[cH:129][cH:116][c:159](O)[cH:116][cH:129]1)O[c:158]23)O4', '26 29 C:8004 11.55 -7.10 C:8301 9.44 -8.30 O 15.64 -15.24 O 21.70 -8.94 O 13.23 -15.24 O 10.15 -7.09 C:103 19.28 -8.94 C:105 20.49 -11.04 C:102 18.07 -9.64 C:106 19.28 -11.74 C:6 12.00 -13.14 C:3 16.85 -13.14 C:8001 12.93 -9.67 O 10.97 -10.80 O 15.64 -11.04 C:4 15.64 -13.84 C:104 20.49 -9.64 C:5 13.22 -13.84 C:101 18.07 -11.04 C:7 12.00 -11.74 C:8 13.22 -11.04 C:9 14.43 -11.74 C:10 14.43 -13.14 C:2 16.85 -11.74 C:8002 11.54 -9.52 C:8003 10.84 -8.31 1 26 1 2 26 1 3 16 2 4 17 1 5 18 1 6 26 1 7 9 2 7 17 1 8 10 1 8 17 2 9 19 1 10 19 2 11 18 2 11 20 1 12 16 1 12 24 1 13 21 1 13 25 1 14 20 1 14 25 1 15 22 1 15 24 1 16 23 1 18 23 1 24 19 -2 20 21 2 21 22 1 22 23 2 25 26 1', '26 29 C 11.55 -7.10 C 9.44 -8.30 O 15.64 -15.24 O 21.70 -8.94 O 13.23 -15.24 O 10.15 -7.09 C 19.28 -8.94 C 20.49 -11.04 C 18.07 -9.64 C 19.28 -11.74 C 12.00 -13.14 C 16.85 -13.14 C 12.93 -9.67 O 10.97 -10.80 O 15.64 -11.04 C 15.64 -13.84 C 20.49 -9.64 C 13.22 -13.84 C 18.07 -11.04 C 12.00 -11.74 C 13.22 -11.04 C 14.43 -11.74 C 14.43 -13.14 C 16.85 -11.74 C 11.54 -9.52 C 10.84 -8.31 1 26 1 2 26 1 3 16 2 4 17 1 5 18 1 6 26 1 7 9 2 7 17 1 8 10 1 8 17 2 9 19 1 10 19 2 11 18 2 11 20 1 12 16 1 12 24 1 13 21 1 13 25 1 14 20 1 14 25 1 15 22 1 15 24 1 16 23 1 18 23 1 24 19 -2 20 21 2 21 22 1 22 23 2 25 26 1', '26 29 C:26 11.55 -7.10 C:26 9.44 -8.30 O 15.64 -15.24 O 21.70 -8.94 O 13.23 -15.24 O 10.15 -7.09 C:116 19.28 -8.94 C:116 20.49 -11.04 C:129 18.07 -9.64 C:129 19.28 -11.74 C:92 12.00 -13.14 C:44 16.85 -13.14 C:93 12.93 -9.67 O 10.97 -10.80 O 15.64 -11.04 C:197 15.64 -13.84 C:159 20.49 -9.64 C:166 13.22 -13.84 C:131 18.07 -11.04 C:170 12.00 -11.74 C:105 13.22 -11.04 C:158 14.43 -11.74 C:104 14.43 -13.14 C:80 16.85 -11.74 C:27 11.54 -9.52 C:71 10.84 -8.31 1 26 1 2 26 1 3 16 2 4 17 1 5 18 1 6 26 1 7 9 2 7 17 1 8 10 1 8 17 2 9 19 1 10 19 2 11 18 2 11 20 1 12 16 1 12 24 1 13 21 1 13 25 1 14 20 1 14 25 1 15 22 1 15 24 1 16 23 1 18 23 1 24 19 -2 20 21 2 21 22 1 22 23 2 25 26 1', 'C20H20O6', 356.21, 'A', 'ph61_867_2', 1005, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(9845, '', '7,7''-Dihydroxy-3,8''-biscoumarin', 'Chromans', 'Coumarins', 'Coumarins', 'O=[c:102]4[cH:103][cH:104][c:110]3[cH:105][cH:106][c:107](O)[c:108]([c:3]2[cH:4][c:10]1[cH:5][cH:6][c:7](O)[cH:8][c:9]1o[c:2]2=O)[c:109]3o4', 'O=c4ccc3ccc(O)c(c2cc1ccc(O)cc1oc2=O)c3o4', 'O=[c:161]4[cH:112][cH:144][c:112]3[cH:129][cH:114][c:161](O)[c:112]([c:117]2[cH:145][c:112]1[cH:130][cH:114][c:163](O)[cH:103][c:157]1o[c:160]2=O)[c:155]3o4', '24 27 O 20.37 -7.46 O 17.94 -8.86 O 10.67 -8.86 O 16.73 -13.76 C:6 11.88 -10.96 C:106 19.15 -13.76 C:103 21.58 -9.57 C:5 13.10 -11.66 C:105 20.37 -13.06 C:104 21.58 -10.97 C:8 13.10 -8.86 C:4 15.52 -11.66 O 15.52 -8.86 O 19.16 -9.56 C:7 11.88 -9.56 C:107 17.94 -13.06 C:3 16.73 -10.96 C:108 17.94 -11.66 C:102 20.37 -8.86 C:2 16.73 -9.56 C:110 20.37 -11.66 C:10 14.31 -10.96 C:9 14.31 -9.56 C:109 19.15 -10.96 1 19 2 2 20 2 3 15 1 4 16 1 5 8 1 5 15 2 6 9 2 6 16 1 7 10 2 7 19 1 8 22 2 9 21 1 10 21 1 11 15 1 11 23 2 12 17 2 12 22 1 13 20 1 13 23 1 14 19 1 14 24 1 16 18 2 17 18 1 17 20 1 18 24 1 21 24 2 22 23 1', '24 27 O 20.37 -7.46 O 17.94 -8.86 O 10.67 -8.86 O 16.73 -13.76 C 11.88 -10.96 C 19.15 -13.76 C 21.58 -9.57 C 13.10 -11.66 C 20.37 -13.06 C 21.58 -10.97 C 13.10 -8.86 C 15.52 -11.66 O 15.52 -8.86 O 19.16 -9.56 C 11.88 -9.56 C 17.94 -13.06 C 16.73 -10.96 C 17.94 -11.66 C 20.37 -8.86 C 16.73 -9.56 C 20.37 -11.66 C 14.31 -10.96 C 14.31 -9.56 C 19.15 -10.96 1 19 2 2 20 2 3 15 1 4 16 1 5 8 1 5 15 2 6 9 2 6 16 1 7 10 2 7 19 1 8 22 2 9 21 1 10 21 1 11 15 1 11 23 2 12 17 2 12 22 1 13 20 1 13 23 1 14 19 1 14 24 1 16 18 2 17 18 1 17 20 1 18 24 1 21 24 2 22 23 1', '24 27 O 20.37 -7.46 O 17.94 -8.86 O 10.67 -8.86 O 16.73 -13.76 C:114 11.88 -10.96 C:114 19.15 -13.76 C:112 21.58 -9.57 C:130 13.10 -11.66 C:129 20.37 -13.06 C:144 21.58 -10.97 C:103 13.10 -8.86 C:145 15.52 -11.66 O 15.52 -8.86 O 19.16 -9.56 C:163 11.88 -9.56 C:161 17.94 -13.06 C:117 16.73 -10.96 C:112 17.94 -11.66 C:161 20.37 -8.86 C:160 16.73 -9.56 C:112 20.37 -11.66 C:112 14.31 -10.96 C:157 14.31 -9.56 C:155 19.15 -10.96 1 19 2 2 20 2 3 15 1 4 16 1 5 8 1 5 15 2 6 9 2 6 16 1 7 10 2 7 19 1 8 22 2 9 21 1 10 21 1 11 15 1 11 23 2 12 17 2 12 22 1 13 20 1 13 23 1 14 19 1 14 24 1 16 18 2 17 18 1 17 20 1 18 24 1 21 24 2 22 23 1', 'C18H10O6', 322.189, 'P', 'ph61_873_1', 654, '', '', '1', 1, NULL, NULL),
(9846, '6-(8"-Umbellyferyl)-apigenin', '', 'Flavonoids', 'Flavonoids', 'Flavones', 'O=[c:202]5[cH:203][cH:204][c:210]4[cH:205][cH:206][c:207](O)[c:208]([c:6]3[c:7](O)[cH:8][c:9]2o[c:2]([c:101]1[cH:102][cH:103][c:104](O)[cH:105][cH:106]1)[cH:3][c:4](=O)[c:10]2[c:5]3O)[c:209]4o5', 'O=c5ccc4ccc(O)c(c3c(O)cc2oc(c1ccc(O)cc1)cc(=O)c2c3O)c4o5', 'O=[c:164]5[cH:112][cH:146][c:113]4[cH:130][cH:114][c:161](O)[c:109]([c:105]3[c:164](O)[cH:95][c:159]2o[c:166]([c:123]1[cH:129][cH:117][c:163](O)[cH:117][cH:129]1)[cH:104][c:184](=O)[c:105]2[c:161]3O)[c:155]4o5', '32 36 O 10.04 -7.78 O 17.32 -13.38 O 23.38 -7.08 O 13.68 -14.08 O 12.47 -9.18 O 14.89 -13.38 C:103 20.95 -7.08 C:105 22.17 -9.18 C:102 19.74 -7.78 C:106 20.95 -9.88 C:206 11.25 -14.08 C:203 8.83 -9.88 C:205 10.04 -13.38 C:204 8.83 -11.28 C:3 18.53 -11.28 C:8 14.89 -9.18 O 17.32 -9.18 O 11.25 -9.88 C:104 22.17 -7.78 C:207 12.47 -13.38 C:7 13.68 -9.88 C:101 19.74 -9.18 C:2 18.53 -9.88 C:5 14.89 -11.98 C:6 13.68 -11.28 C:208 12.47 -11.98 C:202 10.04 -9.18 C:4 17.32 -11.98 C:210 10.04 -11.98 C:9 16.10 -9.88 C:209 11.25 -11.28 C:10 16.10 -11.28 1 27 2 2 28 2 3 19 1 4 20 1 5 21 1 6 24 1 7 9 2 7 19 1 8 10 1 8 19 2 9 22 1 10 22 2 11 13 1 11 20 2 12 14 2 12 27 1 13 29 2 14 29 1 15 23 2 15 28 1 16 21 1 16 30 2 17 23 1 17 30 1 18 27 1 18 31 1 20 26 1 21 25 2 22 23 1 24 25 1 24 32 2 25 26 1 26 31 2 28 32 1 29 31 1 30 32 1', '32 36 O 10.04 -7.78 O 17.32 -13.38 O 23.38 -7.08 O 13.68 -14.08 O 12.47 -9.18 O 14.89 -13.38 C 20.95 -7.08 C 22.17 -9.18 C 19.74 -7.78 C 20.95 -9.88 C 11.25 -14.08 C 8.83 -9.88 C 10.04 -13.38 C 8.83 -11.28 C 18.53 -11.28 C 14.89 -9.18 O 17.32 -9.18 O 11.25 -9.88 C 22.17 -7.78 C 12.47 -13.38 C 13.68 -9.88 C 19.74 -9.18 C 18.53 -9.88 C 14.89 -11.98 C 13.68 -11.28 C 12.47 -11.98 C 10.04 -9.18 C 17.32 -11.98 C 10.04 -11.98 C 16.10 -9.88 C 11.25 -11.28 C 16.10 -11.28 1 27 2 2 28 2 3 19 1 4 20 1 5 21 1 6 24 1 7 9 2 7 19 1 8 10 1 8 19 2 9 22 1 10 22 2 11 13 1 11 20 2 12 14 2 12 27 1 13 29 2 14 29 1 15 23 2 15 28 1 16 21 1 16 30 2 17 23 1 17 30 1 18 27 1 18 31 1 20 26 1 21 25 2 22 23 1 24 25 1 24 32 2 25 26 1 26 31 2 28 32 1 29 31 1 30 32 1', '32 36 O 10.04 -7.78 O 17.32 -13.38 O 23.38 -7.08 O 13.68 -14.08 O 12.47 -9.18 O 14.89 -13.38 C:117 20.95 -7.08 C:117 22.17 -9.18 C:129 19.74 -7.78 C:129 20.95 -9.88 C:114 11.25 -14.08 C:112 8.83 -9.88 C:130 10.04 -13.38 C:146 8.83 -11.28 C:104 18.53 -11.28 C:95 14.89 -9.18 O 17.32 -9.18 O 11.25 -9.88 C:163 22.17 -7.78 C:161 12.47 -13.38 C:164 13.68 -9.88 C:123 19.74 -9.18 C:166 18.53 -9.88 C:161 14.89 -11.98 C:105 13.68 -11.28 C:109 12.47 -11.98 C:164 10.04 -9.18 C:184 17.32 -11.98 C:113 10.04 -11.98 C:159 16.10 -9.88 C:155 11.25 -11.28 C:105 16.10 -11.28 1 27 2 2 28 2 3 19 1 4 20 1 5 21 1 6 24 1 7 9 2 7 19 1 8 10 1 8 19 2 9 22 1 10 22 2 11 13 1 11 20 2 12 14 2 12 27 1 13 29 2 14 29 1 15 23 2 15 28 1 16 21 1 16 30 2 17 23 1 17 30 1 18 27 1 18 31 1 20 26 1 21 25 2 22 23 1 24 25 1 24 32 2 25 26 1 26 31 2 28 32 1 29 31 1 30 32 1', 'C24H14O8', 430.252, 'M', 'ph61_873_2', 654, '', '', '1', 1, NULL, NULL),
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(9857, 'Dendroside F', '7-Hydroxy-5-hydroxymethyl-11-isopropyl-6-methyl-9-oxatricyclo[6.2.1.02,6]undecan-10-one-15-O-b-D-glucopyranoside', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[H][C@:6]23[CH2:11][CH2:12][C@H:13]([CH2:14]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]2([CH3:7])[C@@H:2](O)[C@H:3]4O[C:15](=O)[C@@H:5]3[C@H:4]4[CH:8]([CH3:10])[CH3:9]', '[H][C@]23CC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]2(C)[C@@H](O)[C@H]4OC(=O)[C@@H]3[C@H]4C(C)C', '[H][C@:45]23[CH2:27][CH2:29][C@H:44]([CH2:73]O[C@@H:105]1O[C@H:78]([CH2:63]O)[C@@H:71](O)[C@H:78](O)[C@H:75]1O)[C@@:50]2([CH3:24])[C@@H:73](O)[C@H:85]4O[C:179](=O)[C@@H:46]3[C@H:52]4[CH:25]([CH3:20])[CH3:21]', '31 34 H 16.32 -15.00 C:10 12.33 -16.19 C:9 11.10 -14.10 C:7 16.32 -11.32 O 13.83 -16.61 O 21.12 -5.31 O 16.11 -5.16 O 18.81 -4.58 O 15.23 -7.85 O 15.12 -10.62 C:106 20.71 -6.65 C:12 18.44 -13.41 C:14 18.07 -10.96 C:11 17.64 -14.53 O 17.13 -9.92 O 12.93 -13.66 O 18.92 -8.28 C:15 13.83 -15.24 C:8 12.33 -14.80 C:103 17.04 -6.21 C:104 18.44 -5.92 C:102 16.61 -7.55 C:105 19.35 -6.95 C:13 17.64 -12.28 C:2 15.12 -12.02 C:101 17.56 -8.58 C:3 13.92 -12.71 C:4 13.92 -14.10 C:5 15.12 -14.80 C:6 16.32 -14.10 C:1 16.32 -12.71 30 1 -1 2 19 1 3 19 1 31 4 -1 5 18 2 6 11 1 20 7 -1 21 8 -2 22 9 -2 25 10 -2 23 11 -1 12 14 1 12 24 1 13 15 1 24 13 -1 14 30 1 26 15 -1 16 18 1 27 16 -2 17 23 1 17 26 1 29 18 -2 28 19 -1 20 21 1 20 22 1 21 23 1 22 26 1 24 31 1 25 27 1 25 31 1 27 28 1 28 29 1 29 30 1 30 31 1', '31 34 H 16.32 -15.00 C 12.33 -16.19 C 11.10 -14.10 C 16.32 -11.32 O 13.83 -16.61 O 21.12 -5.31 O 16.11 -5.16 O 18.81 -4.58 O 15.23 -7.85 O 15.12 -10.62 C 20.71 -6.65 C 18.44 -13.41 C 18.07 -10.96 C 17.64 -14.53 O 17.13 -9.92 O 12.93 -13.66 O 18.92 -8.28 C 13.83 -15.24 C 12.33 -14.80 C 17.04 -6.21 C 18.44 -5.92 C 16.61 -7.55 C 19.35 -6.95 C 17.64 -12.28 C 15.12 -12.02 C 17.56 -8.58 C 13.92 -12.71 C 13.92 -14.10 C 15.12 -14.80 C 16.32 -14.10 C 16.32 -12.71 30 1 -1 2 19 1 3 19 1 31 4 -1 5 18 2 6 11 1 20 7 -1 21 8 -2 22 9 -2 25 10 -2 23 11 -1 12 14 1 12 24 1 13 15 1 24 13 -1 14 30 1 26 15 -1 16 18 1 27 16 -2 17 23 1 17 26 1 29 18 -2 28 19 -1 20 21 1 20 22 1 21 23 1 22 26 1 24 31 1 25 27 1 25 31 1 27 28 1 28 29 1 29 30 1 30 31 1', '31 34 H 16.32 -15.00 C:20 12.33 -16.19 C:21 11.10 -14.10 C:24 16.32 -11.32 O 13.83 -16.61 O 21.12 -5.31 O 16.11 -5.16 O 18.81 -4.58 O 15.23 -7.85 O 15.12 -10.62 C:63 20.71 -6.65 C:29 18.44 -13.41 C:73 18.07 -10.96 C:27 17.64 -14.53 O 17.13 -9.92 O 12.93 -13.66 O 18.92 -8.28 C:179 13.83 -15.24 C:25 12.33 -14.80 C:78 17.04 -6.21 C:71 18.44 -5.92 C:75 16.61 -7.55 C:78 19.35 -6.95 C:44 17.64 -12.28 C:73 15.12 -12.02 C:105 17.56 -8.58 C:85 13.92 -12.71 C:52 13.92 -14.10 C:46 15.12 -14.80 C:45 16.32 -14.10 C:50 16.32 -12.71 30 1 -1 2 19 1 3 19 1 31 4 -1 5 18 2 6 11 1 20 7 -1 21 8 -2 22 9 -2 25 10 -2 23 11 -1 12 14 1 12 24 1 13 15 1 24 13 -1 14 30 1 26 15 -1 16 18 1 27 16 -2 17 23 1 17 26 1 29 18 -2 28 19 -1 20 21 1 20 22 1 21 23 1 22 26 1 24 31 1 25 27 1 25 31 1 27 28 1 28 29 1 29 30 1 30 31 1', 'C21H34O9', 430.227, 'P', 'ph61_885_3', 2521, '', '', '1', 1, NULL, NULL),
(9858, 'Dendroside G', '7,11-Dihydroxy-5-hydroxymethyl-11-isopropyl-6-methyl-9-oxatricyclo[6.2.1.0.2,6]undecan-10-one-15-O-b-D-glucopyranoside', 'Terpenoids', 'Sesquiterpenoids', 'Picrotoxanes', '[H][C@:6]23[CH2:11][CH2:12][C@H:13]([CH2:14]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]2([CH3:7])[C@@H:2](O)[C@H:3]4O[C:15](=O)[C@@H:5]3[C@@:4]4(O)[CH:8]([CH3:10])[CH3:9]', '[H][C@]23CC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]2(C)[C@@H](O)[C@H]4OC(=O)[C@@H]3[C@@]4(O)C(C)C', '[H][C@:48]23[CH2:27][CH2:29][C@H:44]([CH2:74]O[C@@H:105]1O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:75]1O)[C@@:49]2([CH3:25])[C@@H:76](O)[C@H:90]4O[C:180](=O)[C@@H:55]3[C@@:82]4(O)[CH:29]([CH3:17])[CH3:16]', '32 35 H 16.31 -14.99 C:10 12.32 -16.18 C:9 11.10 -14.09 C:7 16.31 -11.32 O 13.82 -16.60 O 21.11 -5.31 O 16.10 -5.16 O 18.80 -4.58 O 15.22 -7.85 O 15.11 -10.62 O 15.20 -13.53 C:106 20.70 -6.65 C:12 18.43 -13.40 C:14 18.06 -10.96 C:11 17.63 -14.52 O 17.12 -9.92 O 12.92 -13.65 O 18.91 -8.28 C:15 13.82 -15.23 C:8 12.32 -14.79 C:103 17.03 -6.21 C:104 18.43 -5.92 C:102 16.60 -7.55 C:105 19.34 -6.95 C:13 17.63 -12.27 C:2 15.11 -12.01 C:101 17.55 -8.58 C:3 13.91 -12.70 C:5 15.11 -14.79 C:6 16.31 -14.09 C:1 16.31 -12.70 C:4 13.91 -14.09 30 1 -1 2 20 1 3 20 1 31 4 -1 5 19 2 6 12 1 21 7 -1 22 8 -2 23 9 -2 26 10 -2 32 11 -2 24 12 -1 13 15 1 13 25 1 14 16 1 25 14 -1 15 30 1 27 16 -1 17 19 1 28 17 -2 18 24 1 18 27 1 29 19 -2 32 20 -1 21 22 1 21 23 1 22 24 1 23 27 1 25 31 1 26 28 1 26 31 1 28 32 1 29 30 1 29 32 1 30 31 1', '32 35 H 16.31 -14.99 C 12.32 -16.18 C 11.10 -14.09 C 16.31 -11.32 O 13.82 -16.60 O 21.11 -5.31 O 16.10 -5.16 O 18.80 -4.58 O 15.22 -7.85 O 15.11 -10.62 O 15.20 -13.53 C 20.70 -6.65 C 18.43 -13.40 C 18.06 -10.96 C 17.63 -14.52 O 17.12 -9.92 O 12.92 -13.65 O 18.91 -8.28 C 13.82 -15.23 C 12.32 -14.79 C 17.03 -6.21 C 18.43 -5.92 C 16.60 -7.55 C 19.34 -6.95 C 17.63 -12.27 C 15.11 -12.01 C 17.55 -8.58 C 13.91 -12.70 C 15.11 -14.79 C 16.31 -14.09 C 16.31 -12.70 C 13.91 -14.09 30 1 -1 2 20 1 3 20 1 31 4 -1 5 19 2 6 12 1 21 7 -1 22 8 -2 23 9 -2 26 10 -2 32 11 -2 24 12 -1 13 15 1 13 25 1 14 16 1 25 14 -1 15 30 1 27 16 -1 17 19 1 28 17 -2 18 24 1 18 27 1 29 19 -2 32 20 -1 21 22 1 21 23 1 22 24 1 23 27 1 25 31 1 26 28 1 26 31 1 28 32 1 29 30 1 29 32 1 30 31 1', '32 35 H 16.31 -14.99 C:17 12.32 -16.18 C:16 11.10 -14.09 C:25 16.31 -11.32 O 13.82 -16.60 O 21.11 -5.31 O 16.10 -5.16 O 18.80 -4.58 O 15.22 -7.85 O 15.11 -10.62 O 15.20 -13.53 C:63 20.70 -6.65 C:29 18.43 -13.40 C:74 18.06 -10.96 C:27 17.63 -14.52 O 17.12 -9.92 O 12.92 -13.65 O 18.91 -8.28 C:180 13.82 -15.23 C:29 12.32 -14.79 C:79 17.03 -6.21 C:72 18.43 -5.92 C:75 16.60 -7.55 C:79 19.34 -6.95 C:44 17.63 -12.27 C:76 15.11 -12.01 C:105 17.55 -8.58 C:90 13.91 -12.70 C:55 15.11 -14.79 C:48 16.31 -14.09 C:49 16.31 -12.70 C:82 13.91 -14.09 30 1 -1 2 20 1 3 20 1 31 4 -1 5 19 2 6 12 1 21 7 -1 22 8 -2 23 9 -2 26 10 -2 32 11 -2 24 12 -1 13 15 1 13 25 1 14 16 1 25 14 -1 15 30 1 27 16 -1 17 19 1 28 17 -2 18 24 1 18 27 1 29 19 -2 32 20 -1 21 22 1 21 23 1 22 24 1 23 27 1 25 31 1 26 28 1 26 31 1 28 32 1 29 30 1 29 32 1 30 31 1', 'C21H34O10', 446.227, 'P', 'ph61_885_4', 2521, '', '', '1', 1, NULL, NULL),
(9859, '', '10b,14-Dihydroxy-10(14), 11b (13)-tetrahydro-8,9-didehydro-3-deoxyzaluzanin C-10-O-b-glucopyranoside', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:7]34[CH:8]=[CH:9][C@:10]([CH2:14]O)(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]2([H])[CH2:2][CH2:3][C:4](=[CH2:15])[C@:5]2([H])[C@@:6]3([H])O[C:12](=O)[C@H:11]4[CH3:13]', '[H][C@@]34C=C[C@](CO)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]2([H])CCC(=C)[C@]2([H])[C@@]3([H])OC(=O)[C@H]4C', '[H][C@@:46]34[CH:131]=[CH:136][C@:83]([CH2:67]O)(O[C@@H:98]1O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:79](O)[C@H:75]1O)[C@:47]2([H])[CH2:25][CH2:29][C:151](=[CH2:108])[C@:52]2([H])[C@@:77]3([H])O[C:178](=O)[C@H:42]4[CH3:13]', '34 37 H 16.68 -12.66 H 15.13 -9.98 H 15.82 -12.69 H 14.31 -13.43 C:15 12.06 -13.48 C:13 18.84 -15.41 O 16.25 -17.30 O 20.24 -7.19 O 18.28 -9.43 O 14.91 -4.22 O 17.68 -3.86 O 13.81 -6.82 C:8 17.94 -12.39 C:9 17.60 -10.93 C:106 19.39 -6.08 C:14 16.99 -9.03 C:3 12.46 -11.00 C:2 13.64 -10.08 O 15.07 -14.97 O 17.42 -7.57 O 15.53 -9.04 C:4 12.95 -12.39 C:12 16.25 -15.80 C:11 17.42 -14.97 C:103 15.75 -5.33 C:104 17.14 -5.15 C:102 15.20 -6.63 C:105 17.94 -6.26 C:101 16.06 -7.75 C:7 16.99 -13.56 C:1 14.91 -10.93 C:6 15.53 -13.56 C:5 14.57 -12.39 C:10 16.25 -10.26 30 1 -2 31 2 -2 32 3 -1 33 4 -2 5 22 2 24 6 -2 7 23 2 8 15 1 9 16 1 25 10 -1 26 11 -2 27 12 -2 13 14 2 13 30 1 14 34 1 28 15 -1 34 16 -2 17 18 1 17 22 1 18 31 1 19 23 1 19 32 1 20 28 1 20 29 1 29 21 -1 34 21 -1 22 33 1 23 24 1 24 30 1 25 26 1 25 27 1 26 28 1 27 29 1 30 32 1 31 33 1 31 34 1 32 33 1', '34 37 H 16.68 -12.66 H 15.13 -9.98 H 15.82 -12.69 H 14.31 -13.43 C 12.06 -13.48 C 18.84 -15.41 O 16.25 -17.30 O 20.24 -7.19 O 18.28 -9.43 O 14.91 -4.22 O 17.68 -3.86 O 13.81 -6.82 C 17.94 -12.39 C 17.60 -10.93 C 19.39 -6.08 C 16.99 -9.03 C 12.46 -11.00 C 13.64 -10.08 O 15.07 -14.97 O 17.42 -7.57 O 15.53 -9.04 C 12.95 -12.39 C 16.25 -15.80 C 17.42 -14.97 C 15.75 -5.33 C 17.14 -5.15 C 15.20 -6.63 C 17.94 -6.26 C 16.06 -7.75 C 16.99 -13.56 C 14.91 -10.93 C 15.53 -13.56 C 14.57 -12.39 C 16.25 -10.26 30 1 -2 31 2 -2 32 3 -1 33 4 -2 5 22 2 24 6 -2 7 23 2 8 15 1 9 16 1 25 10 -1 26 11 -2 27 12 -2 13 14 2 13 30 1 14 34 1 28 15 -1 34 16 -2 17 18 1 17 22 1 18 31 1 19 23 1 19 32 1 20 28 1 20 29 1 29 21 -1 34 21 -1 22 33 1 23 24 1 24 30 1 25 26 1 25 27 1 26 28 1 27 29 1 30 32 1 31 33 1 31 34 1 32 33 1', '34 37 H 16.68 -12.66 H 15.13 -9.98 H 15.82 -12.69 H 14.31 -13.43 C:108 12.06 -13.48 C:13 18.84 -15.41 O 16.25 -17.30 O 20.24 -7.19 O 18.28 -9.43 O 14.91 -4.22 O 17.68 -3.86 O 13.81 -6.82 C:131 17.94 -12.39 C:136 17.60 -10.93 C:62 19.39 -6.08 C:67 16.99 -9.03 C:29 12.46 -11.00 C:25 13.64 -10.08 O 15.07 -14.97 O 17.42 -7.57 O 15.53 -9.04 C:151 12.95 -12.39 C:178 16.25 -15.80 C:42 17.42 -14.97 C:79 15.75 -5.33 C:71 17.14 -5.15 C:75 15.20 -6.63 C:78 17.94 -6.26 C:98 16.06 -7.75 C:46 16.99 -13.56 C:47 14.91 -10.93 C:77 15.53 -13.56 C:52 14.57 -12.39 C:83 16.25 -10.26 30 1 -2 31 2 -2 32 3 -1 33 4 -2 5 22 2 24 6 -2 7 23 2 8 15 1 9 16 1 25 10 -1 26 11 -2 27 12 -2 13 14 2 13 30 1 14 34 1 28 15 -1 34 16 -2 17 18 1 17 22 1 18 31 1 19 23 1 19 32 1 20 28 1 20 29 1 29 21 -1 34 21 -1 22 33 1 23 24 1 24 30 1 25 26 1 25 27 1 26 28 1 27 29 1 30 32 1 31 33 1 31 34 1 32 33 1', 'C21H30O9', 426.251, 'P', 'ph61_891_1', 1142, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(9860, '', '9a-Hydroxy-11b(13)-dihydrozaluzanin C-3-O-b-allopyranoside', 'Terpenoids', 'Sesquiterpenoids', 'Guaianes', '[H][C@@:1]24[CH2:2][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:4](=[CH2:15])[C@:5]2([H])[C@@:6]3([H])O[C:12](=O)[C@@H:11]([CH3:13])[C@:7]3([H])[CH2:8][C@@H:9](O)[C:10]4=[CH2:14]', '[H][C@@]24C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(=C)[C@]2([H])[C@@]3([H])OC(=O)[C@@H](C)[C@]3([H])C[C@@H](O)C4=C', '[H][C@@:36]24[CH2:38][C@H:81](O[C@@H:102]1O[C@H:76]([CH2:63]O)[C@@H:69](O)[C@@H:73](O)[C@@H:73]1O)[C:152](=[CH2:112])[C@:49]2([H])[C@@:84]3([H])O[C:179](=O)[C@@H:42]([CH3:13])[C@:45]3([H])[CH2:41][C@@H:73](O)[C:154]4=[CH2:111]', '34 37 H 17.99 -9.40 H 19.54 -12.08 H 18.68 -12.08 H 17.17 -12.81 C:14 19.11 -8.19 C:15 14.92 -12.99 C:13 21.68 -14.80 O 19.11 -16.67 O 16.67 -5.75 O 21.57 -9.48 O 12.65 -4.59 O 10.62 -6.53 O 11.30 -9.26 C:106 15.33 -5.37 C:8 20.81 -11.80 C:2 16.51 -9.50 O 13.99 -10.03 O 14.66 -7.70 O 17.93 -14.35 C:10 19.11 -9.68 C:4 15.82 -11.80 C:12 19.11 -15.22 C:9 20.47 -10.34 C:11 20.29 -14.35 C:3 15.33 -10.41 C:105 14.32 -6.34 C:104 12.98 -5.95 C:103 11.97 -6.92 C:102 12.31 -8.28 C:101 13.65 -8.67 C:1 17.77 -10.34 C:7 19.86 -12.95 C:6 18.38 -12.99 C:5 17.43 -11.80 31 1 -2 32 2 -2 33 3 -1 34 4 -2 5 20 2 6 21 2 24 7 -2 8 22 2 9 14 1 23 10 -2 27 11 -2 28 12 -2 29 13 -1 26 14 -1 15 23 1 15 32 1 16 25 1 16 31 1 25 17 -1 30 17 -1 18 26 1 18 30 1 19 22 1 19 33 1 20 23 1 20 31 1 21 25 1 21 34 1 22 24 1 24 32 1 26 27 1 27 28 1 28 29 1 29 30 1 31 34 1 32 33 1 33 34 1', '34 37 H 17.99 -9.40 H 19.54 -12.08 H 18.68 -12.08 H 17.17 -12.81 C 19.11 -8.19 C 14.92 -12.99 C 21.68 -14.80 O 19.11 -16.67 O 16.67 -5.75 O 21.57 -9.48 O 12.65 -4.59 O 10.62 -6.53 O 11.30 -9.26 C 15.33 -5.37 C 20.81 -11.80 C 16.51 -9.50 O 13.99 -10.03 O 14.66 -7.70 O 17.93 -14.35 C 19.11 -9.68 C 15.82 -11.80 C 19.11 -15.22 C 20.47 -10.34 C 20.29 -14.35 C 15.33 -10.41 C 14.32 -6.34 C 12.98 -5.95 C 11.97 -6.92 C 12.31 -8.28 C 13.65 -8.67 C 17.77 -10.34 C 19.86 -12.95 C 18.38 -12.99 C 17.43 -11.80 31 1 -2 32 2 -2 33 3 -1 34 4 -2 5 20 2 6 21 2 24 7 -2 8 22 2 9 14 1 23 10 -2 27 11 -2 28 12 -2 29 13 -1 26 14 -1 15 23 1 15 32 1 16 25 1 16 31 1 25 17 -1 30 17 -1 18 26 1 18 30 1 19 22 1 19 33 1 20 23 1 20 31 1 21 25 1 21 34 1 22 24 1 24 32 1 26 27 1 27 28 1 28 29 1 29 30 1 31 34 1 32 33 1 33 34 1', '34 37 H 17.99 -9.40 H 19.54 -12.08 H 18.68 -12.08 H 17.17 -12.81 C:111 19.11 -8.19 C:112 14.92 -12.99 C:13 21.68 -14.80 O 19.11 -16.67 O 16.67 -5.75 O 21.57 -9.48 O 12.65 -4.59 O 10.62 -6.53 O 11.30 -9.26 C:63 15.33 -5.37 C:41 20.81 -11.80 C:38 16.51 -9.50 O 13.99 -10.03 O 14.66 -7.70 O 17.93 -14.35 C:154 19.11 -9.68 C:152 15.82 -11.80 C:179 19.11 -15.22 C:73 20.47 -10.34 C:42 20.29 -14.35 C:81 15.33 -10.41 C:76 14.32 -6.34 C:69 12.98 -5.95 C:73 11.97 -6.92 C:73 12.31 -8.28 C:102 13.65 -8.67 C:36 17.77 -10.34 C:45 19.86 -12.95 C:84 18.38 -12.99 C:49 17.43 -11.80 31 1 -2 32 2 -2 33 3 -1 34 4 -2 5 20 2 6 21 2 24 7 -2 8 22 2 9 14 1 23 10 -2 27 11 -2 28 12 -2 29 13 -1 26 14 -1 15 23 1 15 32 1 16 25 1 16 31 1 25 17 -1 30 17 -1 18 26 1 18 30 1 19 22 1 19 33 1 20 23 1 20 31 1 21 25 1 21 34 1 22 24 1 24 32 1 26 27 1 27 28 1 28 29 1 29 30 1 31 34 1 32 33 1 33 34 1', 'C21H30O9', 426.251, 'P', 'ph61_891_2', 1142, '', '', '1', 1, NULL, NULL),
(9861, 'Cryptoquinone', '', 'Terpenoids', 'Diterpenoids', 'Abietanes', '[H][C@@:5]23[CH2:6][C:7](=O)[c:8]1[c:9]([c:11](=O)[cH:12][c:13]([CH:15]([CH3:17])[CH3:16])[c:14]1=O)[C@@:10]2([CH3:20])[CH2:1][CH2:2][CH2:3][C@@:4]3([CH3:19])[CH3:18]', '[H][C@@]23CC(=O)c1c(c(=O)cc(C(C)C)c1=O)[C@@]2(C)CCC[C@@]3(C)C', '[H][C@@:49]23[CH2:37][C:197](=O)[c:132]1[c:160]([c:189](=O)[cH:131][c:154]([CH:26]([CH3:21])[CH3:21])[c:185]1=O)[C@@:40]2([CH3:18])[CH2:36][CH2:19][CH2:41][C@@:33]3([CH3:21])[CH3:33]', '24 26 H 14.26 -13.43 C:17 20.40 -8.94 C:16 19.15 -6.84 C:19 11.99 -14.19 C:18 14.00 -14.29 C:20 14.26 -9.66 O 17.93 -13.22 O 14.26 -8.20 O 19.15 -11.09 C:12 16.72 -8.27 C:2 11.80 -11.11 C:3 11.80 -12.52 C:1 13.02 -10.38 C:6 15.49 -13.22 C:7 16.72 -12.52 C:13 17.93 -8.94 C:8 16.72 -11.11 C:9 15.49 -10.38 C:11 15.49 -8.94 C:14 17.93 -10.38 C:15 19.15 -8.27 C:4 13.02 -13.22 C:10 14.26 -11.11 C:5 14.26 -12.52 24 1 -2 2 21 1 3 21 1 22 4 -1 22 5 -2 23 6 -1 7 15 2 8 19 2 9 20 2 10 16 2 10 19 1 11 12 1 11 13 1 12 22 1 13 23 1 14 15 1 14 24 1 15 17 1 16 20 1 16 21 1 17 18 2 17 20 1 18 19 1 18 23 1 22 24 1 23 24 1', '24 26 H 14.26 -13.43 C 20.40 -8.94 C 19.15 -6.84 C 11.99 -14.19 C 14.00 -14.29 C 14.26 -9.66 O 17.93 -13.22 O 14.26 -8.20 O 19.15 -11.09 C 16.72 -8.27 C 11.80 -11.11 C 11.80 -12.52 C 13.02 -10.38 C 15.49 -13.22 C 16.72 -12.52 C 17.93 -8.94 C 16.72 -11.11 C 15.49 -10.38 C 15.49 -8.94 C 17.93 -10.38 C 19.15 -8.27 C 13.02 -13.22 C 14.26 -11.11 C 14.26 -12.52 24 1 -2 2 21 1 3 21 1 22 4 -1 22 5 -2 23 6 -1 7 15 2 8 19 2 9 20 2 10 16 2 10 19 1 11 12 1 11 13 1 12 22 1 13 23 1 14 15 1 14 24 1 15 17 1 16 20 1 16 21 1 17 18 2 17 20 1 18 19 1 18 23 1 22 24 1 23 24 1', '24 26 H 14.26 -13.43 C:21 20.40 -8.94 C:21 19.15 -6.84 C:21 11.99 -14.19 C:33 14.00 -14.29 C:18 14.26 -9.66 O 17.93 -13.22 O 14.26 -8.20 O 19.15 -11.09 C:131 16.72 -8.27 C:19 11.80 -11.11 C:41 11.80 -12.52 C:36 13.02 -10.38 C:37 15.49 -13.22 C:197 16.72 -12.52 C:154 17.93 -8.94 C:132 16.72 -11.11 C:160 15.49 -10.38 C:189 15.49 -8.94 C:185 17.93 -10.38 C:26 19.15 -8.27 C:33 13.02 -13.22 C:40 14.26 -11.11 C:49 14.26 -12.52 24 1 -2 2 21 1 3 21 1 22 4 -1 22 5 -2 23 6 -1 7 15 2 8 19 2 9 20 2 10 16 2 10 19 1 11 12 1 11 13 1 12 22 1 13 23 1 14 15 1 14 24 1 15 17 1 16 20 1 16 21 1 17 18 2 17 20 1 18 19 1 18 23 1 22 24 1 23 24 1', 'C20H26O3', 314.22, 'C', 'ph61_895_1', 1163, '', '', '1', 1, NULL, NULL),
(9862, '', 'cis-Cleroda-15,16-dihydroxy-3,13(Z)-dien-18-O-[b-D-galactopyranosyl]-peracetylester', 'Terpenoids', 'Diterpenoids', 'Clerodanes', '[H][C@:10]23[CH2:1][CH2:2][CH:3]=[C:4]([C:18](=O)O[C@@H:101]1O[C@H:105]([CH2:106]O[C:106001]([CH3:106002])=O)[C@@H:104](O[C:104001]([CH3:104002])=O)[C@H:103](O[C:103001]([CH3:103002])=O)[C@H:102]1O[C:102001]([CH3:102002])=O)[C@@:5]2([CH3:19])[CH2:6][CH2:7][C@@H:8]([CH3:17])[C@:9]3([CH3:20])[CH2:11][CH2:12][C:13](=[CH:14][CH2:15]O[C:15001]([CH3:15002])=O)[CH2:16]O[C:16001]([CH3:16002])=O', '[H][C@]23CCC=C(C(=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]2(C)CC[C@@H](C)[C@]3(C)CCC(=CCOC(C)=O)COC(C)=O', '[H][C@:45]23[CH2:17][CH2:24][CH:143]=[C:136]([C:165](=O)O[C@@H:91]1O[C@H:73]([CH2:61]O[C:171]([CH3:21])=O)[C@@H:68](O[C:171]([CH3:21])=O)[C@H:73](O[C:170]([CH3:21])=O)[C@H:70]1O[C:170]([CH3:20])=O)[C@@:40]2([CH3:33])[CH2:36][CH2:28][C@@H:38]([CH3:16])[C@:36]3([CH3:18])[CH2:36][CH2:28][C:140](=[CH:124][CH2:60]O[C:169]([CH3:20])=O)[CH2:62]O[C:169]([CH3:20])=O', '54 56 H 18.51 -8.19 C:15002 22.21 -0.08 C:16002 16.09 -0.84 C:106002 10.01 -17.00 C:104002 14.87 -21.14 C:102002 20.94 -14.85 C:103002 19.72 -19.75 C:17 22.21 -8.50 C:19 18.51 -12.05 C:20 20.81 -7.56 O 19.72 -0.08 O 14.87 -2.95 O 11.27 -19.09 O 13.66 -19.04 O 19.72 -16.96 O 17.30 -19.75 O 18.51 -13.45 C:14 19.72 -4.32 C:3 16.09 -10.64 C:2 16.09 -9.22 C:15 19.72 -2.88 C:12 18.51 -6.39 C:7 20.99 -10.64 C:16 17.30 -4.32 C:106 13.66 -17.67 C:1 17.30 -8.50 C:11 19.72 -7.07 C:6 19.72 -11.34 O 20.99 -2.18 O 17.30 -2.92 O 12.44 -16.98 O 16.09 -19.04 O 18.51 -14.85 O 18.51 -17.66 O 16.09 -13.45 O 14.87 -15.56 C:15001 20.99 -0.78 C:16001 16.09 -2.24 C:106001 11.27 -17.69 C:104001 14.87 -19.74 C:102001 19.72 -15.56 C:103001 18.51 -19.05 C:13 18.51 -5.01 C:18 17.30 -12.75 C:4 17.30 -11.34 C:8 20.99 -9.22 C:105 14.87 -16.96 C:101 16.09 -14.85 C:104 16.09 -17.66 C:102 17.29 -15.56 C:103 17.29 -16.96 C:10 18.51 -9.22 C:5 18.51 -10.64 C:9 19.72 -8.50 52 1 -1 2 37 1 3 38 1 4 39 1 5 40 1 6 41 1 7 42 1 46 8 -2 53 9 -1 54 10 -2 11 37 2 12 38 2 13 39 2 14 40 2 15 41 2 16 42 2 17 44 2 18 21 1 18 43 2 19 20 1 19 45 2 20 26 1 21 29 1 22 27 1 22 43 1 23 28 1 23 46 1 24 30 1 24 43 1 25 31 1 47 25 -1 26 52 1 27 54 1 28 53 1 29 37 1 30 38 1 31 39 1 32 40 1 49 32 -2 33 41 1 50 33 -2 34 42 1 51 34 -1 35 44 1 48 35 -1 36 47 1 36 48 1 44 45 1 45 53 1 46 54 1 47 49 1 48 50 1 49 51 1 50 51 1 52 53 1 52 54 1', '54 56 H 18.51 -8.19 C 22.21 -0.08 C 16.09 -0.84 C 10.01 -17.00 C 14.87 -21.14 C 20.94 -14.85 C 19.72 -19.75 C 22.21 -8.50 C 18.51 -12.05 C 20.81 -7.56 O 19.72 -0.08 O 14.87 -2.95 O 11.27 -19.09 O 13.66 -19.04 O 19.72 -16.96 O 17.30 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(9867, 'Preaustinoid B', '', 'Terpenoids', 'Merosesquiterpenoids', 'Drimanes', '[H][C@@:5]34[CH2:6][CH2:7][C@:8]1([CH3:12])[C@:9]([H])([CH2:11][C:103]2([CH3:109])[C:102](=[CH2:101])[C:107]1([C:108](=O)O[CH3:108001])[CH2:106][C@:104]2(O)[C:105]([CH3:110])=O)[C@@:10]3([CH3:13])[CH2:1][CH2:2][C:3](=O)[C@:4]4([CH3:15])[CH3:14]', '[H][C@@]34CC[C@]1(C)[C@]([H])(CC2(C)C(=C)C1(C(=O)OC)C[C@]2(O)C(C)=O)[C@@]3(C)CCC(=O)[C@]4(C)C', '[H][C@@:54]34[CH2:20][CH2:32][C@:48]1([CH3:17])[C@:51]([H])([CH2:36][C:50]2([CH3:17])[C:151](=[CH2:108])[C:75]1([C:169](=O)O[CH3:52])[CH2:203][C@:92]2(O)[C:207]([CH3:28])=O)[C@@:37]3([CH3:17])[CH2:38][CH2:34][C:217](=O)[C@:47]4([CH3:27])[CH3:21]', '33 36 H 14.91 -14.47 H 16.03 -12.53 C:101 19.42 -9.60 C:108001 20.54 -14.18 C:110 17.44 -6.62 C:15 14.31 -15.35 C:14 13.15 -15.29 C:109 16.03 -8.90 C:13 14.91 -10.89 C:12 17.16 -10.89 O 19.62 -5.86 O 11.54 -14.15 O 20.54 -11.59 O 20.70 -7.47 C:2 12.67 -12.20 C:1 13.78 -11.55 C:6 16.03 -14.15 C:7 17.16 -13.50 C:11 16.03 -10.24 C:106 20.54 -10.27 O 19.42 -13.53 C:105 18.84 -7.02 C:102 18.29 -10.24 C:3 12.67 -13.50 C:108 19.42 -12.23 C:4 13.78 -14.15 C:5 14.91 -13.50 C:9 16.03 -11.55 C:103 17.16 -9.60 C:10 14.91 -12.20 C:8 17.16 -12.20 C:104 19.42 -8.28 C:107 18.29 -11.55 27 1 -2 28 2 -2 3 23 2 4 21 1 5 22 1 26 6 -2 26 7 -1 8 29 1 30 9 -1 31 10 -1 11 22 2 12 24 2 13 25 2 32 14 -2 15 16 1 15 24 1 16 30 1 17 18 1 17 27 1 18 31 1 19 28 1 19 29 1 20 32 1 20 33 1 21 25 1 32 22 -1 23 29 1 23 33 1 24 26 1 25 33 1 26 27 1 27 30 1 28 30 1 28 31 1 29 32 1 31 33 1', '33 36 H 14.91 -14.47 H 16.03 -12.53 C 19.42 -9.60 C 20.54 -14.18 C 17.44 -6.62 C 14.31 -15.35 C 13.15 -15.29 C 16.03 -8.90 C 14.91 -10.89 C 17.16 -10.89 O 19.62 -5.86 O 11.54 -14.15 O 20.54 -11.59 O 20.70 -7.47 C 12.67 -12.20 C 13.78 -11.55 C 16.03 -14.15 C 17.16 -13.50 C 16.03 -10.24 C 20.54 -10.27 O 19.42 -13.53 C 18.84 -7.02 C 18.29 -10.24 C 12.67 -13.50 C 19.42 -12.23 C 13.78 -14.15 C 14.91 -13.50 C 16.03 -11.55 C 17.16 -9.60 C 14.91 -12.20 C 17.16 -12.20 C 19.42 -8.28 C 18.29 -11.55 27 1 -2 28 2 -2 3 23 2 4 21 1 5 22 1 26 6 -2 26 7 -1 8 29 1 30 9 -1 31 10 -1 11 22 2 12 24 2 13 25 2 32 14 -2 15 16 1 15 24 1 16 30 1 17 18 1 17 27 1 18 31 1 19 28 1 19 29 1 20 32 1 20 33 1 21 25 1 32 22 -1 23 29 1 23 33 1 24 26 1 25 33 1 26 27 1 27 30 1 28 30 1 28 31 1 29 32 1 31 33 1', '33 36 H 14.91 -14.47 H 16.03 -12.53 C:108 19.42 -9.60 C:52 20.54 -14.18 C:28 17.44 -6.62 C:27 14.31 -15.35 C:21 13.15 -15.29 C:17 16.03 -8.90 C:17 14.91 -10.89 C:17 17.16 -10.89 O 19.62 -5.86 O 11.54 -14.15 O 20.54 -11.59 O 20.70 -7.47 C:34 12.67 -12.20 C:38 13.78 -11.55 C:20 16.03 -14.15 C:32 17.16 -13.50 C:36 16.03 -10.24 C:203 20.54 -10.27 O 19.42 -13.53 C:207 18.84 -7.02 C:151 18.29 -10.24 C:217 12.67 -13.50 C:169 19.42 -12.23 C:47 13.78 -14.15 C:54 14.91 -13.50 C:51 16.03 -11.55 C:50 17.16 -9.60 C:37 14.91 -12.20 C:48 17.16 -12.20 C:92 19.42 -8.28 C:75 18.29 -11.55 27 1 -2 28 2 -2 3 23 2 4 21 1 5 22 1 26 6 -2 26 7 -1 8 29 1 30 9 -1 31 10 -1 11 22 2 12 24 2 13 25 2 32 14 -2 15 16 1 15 24 1 16 30 1 17 18 1 17 27 1 18 31 1 19 28 1 19 29 1 20 32 1 20 33 1 21 25 1 32 22 -1 23 29 1 23 33 1 24 26 1 25 33 1 26 27 1 27 30 1 28 30 1 28 31 1 29 32 1 31 33 1', 'C26H38O5', 430.291, 'C', 'ph61_907_2', 716, '', '', '1', 1, NULL, NULL),
(9868, 'Tanacetene', '(2E,6E,10E)-2,6,11-Trimethyl-dodeca-2,6,10-triene', 'Terpenoids', 'Sesquiterpenoids', 'Miscellanea', '[CH3:12][C:11]([CH3:15])=[CH:10][CH2:9][CH2:8][CH:7]=[C:6]([CH3:14])[CH2:5][CH2:4][CH:3]=[C:2]([CH3:13])[CH3:1]', 'CC(C)=CCCC=C(C)CCC=C(C)C', '[CH3:26][C:135]([CH3:16])=[CH:124][CH2:28][CH2:27][CH:124]=[C:131]([CH3:18])[CH2:40][CH2:27][CH:124]=[C:135]([CH3:16])[CH3:26]', '15 14 C:15 25.61 -9.66 C:11 24.40 -10.36 C:10 23.18 -9.66 C:9 21.97 -10.36 C:8 20.76 -9.66 C:7 19.55 -10.36 C:6 18.33 -9.66 C:5 17.12 -10.36 C:4 15.91 -9.66 C:3 14.70 -10.36 C:2 13.49 -9.66 C:1 12.27 -10.36 C:13 13.49 -8.26 C:14 18.33 -8.26 C:12 24.40 -11.76 1 2 1 2 3 2 3 4 1 4 5 1 5 6 1 6 7 2 7 8 1 8 9 1 9 10 1 10 11 2 11 12 1 11 13 1 7 14 1 2 15 1', '15 14 C 25.61 -9.66 C 24.40 -10.36 C 23.18 -9.66 C 21.97 -10.36 C 20.76 -9.66 C 19.55 -10.36 C 18.33 -9.66 C 17.12 -10.36 C 15.91 -9.66 C 14.70 -10.36 C 13.49 -9.66 C 12.27 -10.36 C 13.49 -8.26 C 18.33 -8.26 C 24.40 -11.76 1 2 1 2 3 2 3 4 1 4 5 1 5 6 1 6 7 2 7 8 1 8 9 1 9 10 1 10 11 2 11 12 1 11 13 1 7 14 1 2 15 1', '15 14 C:16 25.61 -9.66 C:135 24.40 -10.36 C:124 23.18 -9.66 C:28 21.97 -10.36 C:27 20.76 -9.66 C:124 19.55 -10.36 C:131 18.33 -9.66 C:40 17.12 -10.36 C:27 15.91 -9.66 C:124 14.70 -10.36 C:135 13.49 -9.66 C:26 12.27 -10.36 C:16 13.49 -8.26 C:18 18.33 -8.26 C:26 24.40 -11.76 1 2 1 2 3 2 3 4 1 4 5 1 5 6 1 6 7 2 7 8 1 8 9 1 9 10 1 10 11 2 11 12 1 11 13 1 7 14 1 2 15 1', 'C15H26', 206.161, 'C', 'ph61_913_1', 1423, '', '', '1', 1, NULL, NULL),
(9869, 'Cedrecoumarin A', '9-Hydroxy-7,7-dimethyl-2H,7H-benzo[1,2-b:3,4-b]dipyran-2-one', 'Chromans', 'Coumarins', 'Pyranocoumarins', '[CH3:106][C:102]1([CH3:105])[CH:103]=[CH:104][c:5]2[c:6](O1)[c:7](O)[cH:8][c:9]3o[c:2](=O)[cH:3][cH:4][c:10]23', 'CC1(C)C=Cc2c(O1)c(O)cc3oc(=O)ccc23', '[CH3:26][C:76]1([CH3:26])[CH:133]=[CH:117][c:118]2[c:138](O1)[c:150](O)[cH:103][c:150]3o[c:163](=O)[cH:111][cH:140][c:107]23', '18 20 C:106 12.84 -13.36 C:105 11.84 -11.65 O 20.46 -7.79 O 13.20 -7.80 C:104 15.61 -12.00 C:103 14.41 -12.70 C:3 19.25 -9.89 C:4 18.04 -10.59 C:8 15.61 -7.79 O 13.20 -10.60 O 18.04 -7.79 C:7 14.41 -8.49 C:5 15.61 -10.59 C:6 14.41 -9.89 C:2 19.25 -8.49 C:9 16.83 -8.49 C:10 16.83 -9.89 C:102 13.20 -12.01 1 18 1 2 18 1 3 15 2 4 12 1 5 6 2 5 13 1 6 18 1 7 8 2 7 15 1 8 17 1 9 12 2 9 16 1 10 14 1 10 18 1 11 15 1 11 16 1 12 14 1 13 14 2 13 17 1 16 17 2', '18 20 C 12.84 -13.36 C 11.84 -11.65 O 20.46 -7.79 O 13.20 -7.80 C 15.61 -12.00 C 14.41 -12.70 C 19.25 -9.89 C 18.04 -10.59 C 15.61 -7.79 O 13.20 -10.60 O 18.04 -7.79 C 14.41 -8.49 C 15.61 -10.59 C 14.41 -9.89 C 19.25 -8.49 C 16.83 -8.49 C 16.83 -9.89 C 13.20 -12.01 1 18 1 2 18 1 3 15 2 4 12 1 5 6 2 5 13 1 6 18 1 7 8 2 7 15 1 8 17 1 9 12 2 9 16 1 10 14 1 10 18 1 11 15 1 11 16 1 12 14 1 13 14 2 13 17 1 16 17 2', '18 20 C:26 12.84 -13.36 C:26 11.84 -11.65 O 20.46 -7.79 O 13.20 -7.80 C:117 15.61 -12.00 C:133 14.41 -12.70 C:111 19.25 -9.89 C:140 18.04 -10.59 C:103 15.61 -7.79 O 13.20 -10.60 O 18.04 -7.79 C:150 14.41 -8.49 C:118 15.61 -10.59 C:138 14.41 -9.89 C:163 19.25 -8.49 C:150 16.83 -8.49 C:107 16.83 -9.89 C:76 13.20 -12.01 1 18 1 2 18 1 3 15 2 4 12 1 5 6 2 5 13 1 6 18 1 7 8 2 7 15 1 8 17 1 9 12 2 9 16 1 10 14 1 10 18 1 11 15 1 11 16 1 12 14 1 13 14 2 13 17 1 16 17 2', 'C14H12O4', 244.147, 'M', 'ph61_919_3', 1580, '', '', '1', 1, NULL, NULL),
(9870, 'Cedrecoumarin B', '6,7-Dimethoxy-5-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one', 'Chromans', 'Coumarins', 'Coumarins', '[CH3:7001]O[c:7]2[cH:8][c:9]1o[c:2](=O)[cH:3][cH:4][c:10]1[c:5]([CH2:5001][CH:5002]=[C:5003]([CH3:5005])[CH3:5004])[c:6]2O[CH3:6001]', 'COc2cc1oc(=O)ccc1c(CC=C(C)C)c2OC', '[CH3:57]O[c:158]2[cH:100][c:145]1o[c:164](=O)[cH:113][cH:143][c:112]1[c:134]([CH2:25][CH:124]=[C:134]([CH3:26])[CH3:18])[c:154]2O[CH3:61]', '20 21 C:7001 11.91 -7.82 C:6001 11.91 -9.20 C:5005 18.01 -14.09 C:5004 15.59 -14.11 O 20.39 -7.11 C:5002 16.78 -12.00 C:3 19.18 -9.21 C:4 17.97 -9.91 C:8 15.56 -7.11 C:5001 15.57 -11.31 O 13.12 -7.11 O 13.12 -9.90 O 17.97 -7.11 C:5003 16.79 -13.40 C:7 14.34 -7.81 C:6 14.34 -9.21 C:5 15.56 -9.91 C:2 19.18 -7.81 C:9 16.76 -7.81 C:10 16.76 -9.21 1 11 1 2 12 1 3 14 1 4 14 1 5 18 2 6 10 1 6 14 2 7 8 2 7 18 1 8 20 1 9 15 2 9 19 1 10 17 1 11 15 1 12 16 1 13 18 1 13 19 1 15 16 1 16 17 2 17 20 1 19 20 2', '20 21 C 11.91 -7.82 C 11.91 -9.20 C 18.01 -14.09 C 15.59 -14.11 O 20.39 -7.11 C 16.78 -12.00 C 19.18 -9.21 C 17.97 -9.91 C 15.56 -7.11 C 15.57 -11.31 O 13.12 -7.11 O 13.12 -9.90 O 17.97 -7.11 C 16.79 -13.40 C 14.34 -7.81 C 14.34 -9.21 C 15.56 -9.91 C 19.18 -7.81 C 16.76 -7.81 C 16.76 -9.21 1 11 1 2 12 1 3 14 1 4 14 1 5 18 2 6 10 1 6 14 2 7 8 2 7 18 1 8 20 1 9 15 2 9 19 1 10 17 1 11 15 1 12 16 1 13 18 1 13 19 1 15 16 1 16 17 2 17 20 1 19 20 2', '20 21 C:57 11.91 -7.82 C:61 11.91 -9.20 C:26 18.01 -14.09 C:18 15.59 -14.11 O 20.39 -7.11 C:124 16.78 -12.00 C:113 19.18 -9.21 C:143 17.97 -9.91 C:100 15.56 -7.11 C:25 15.57 -11.31 O 13.12 -7.11 O 13.12 -9.90 O 17.97 -7.11 C:134 16.79 -13.40 C:158 14.34 -7.81 C:154 14.34 -9.21 C:134 15.56 -9.91 C:164 19.18 -7.81 C:145 16.76 -7.81 C:112 16.76 -9.21 1 11 1 2 12 1 3 14 1 4 14 1 5 18 2 6 10 1 6 14 2 7 8 2 7 18 1 8 20 1 9 15 2 9 19 1 10 17 1 11 15 1 12 16 1 13 18 1 13 19 1 15 16 1 16 17 2 17 20 1 19 20 2', 'C16H18O4', 274.169, 'M', 'ph61_919_4', 1580, '', '', '1', 1, NULL, NULL),
(9871, 'Irisoquin-A', '2-Hydroxy-3-hexadecyl-5-methoxy-1,4-benzoquinone', 'Aromatics', 'Benzoquinones', '', '[CH3:3016][CH2:3015][CH2:3014][CH2:3013][CH2:3012][CH2:3011][CH2:3010][CH2:3009][CH2:3008][CH2:3007][CH2:3006][CH2:3005][CH2:3004][CH2:3003][CH2:3002][CH2:3001][c:3]1[c:2](O)[c:1](=O)[cH:6][c:5](O[CH3:5001])[c:4]1=O', 'CCCCCCCCCCCCCCCCc1c(O)c(=O)cc(OC)c1=O', '[CH3:14][CH2:23][CH2:32][CH2:30][CH2:30][CH2:30][CH2:30][CH2:30][CH2:30][CH2:30][CH2:30][CH2:30][CH2:30][CH2:30][CH2:28][CH2:28][c:119]1[c:152](O)[c:183](=O)[cH:102][c:161](O[CH3:57])[c:182]1=O', '27 27 C:3016 27.11 -11.87 C:5001 2.86 -11.85 O 6.50 -8.35 O 6.50 -13.95 O 8.92 -9.75 C:6 5.29 -10.45 C:3015 25.90 -12.57 C:3014 24.69 -11.87 C:3013 23.47 -12.57 C:3012 22.26 -11.87 C:3011 21.05 -12.57 C:3010 19.84 -11.87 C:3009 18.62 -12.56 C:3008 17.41 -11.86 C:3007 16.20 -12.56 C:3006 14.99 -11.86 C:3005 13.77 -12.56 C:3004 12.56 -11.86 C:3003 11.35 -12.56 C:3002 10.14 -11.86 C:3001 8.92 -12.56 O 4.08 -12.55 C:2 7.71 -10.45 C:5 5.29 -11.85 C:3 7.71 -11.85 C:1 6.50 -9.75 C:4 6.50 -12.55 1 7 1 2 22 1 3 26 2 4 27 2 5 23 1 6 24 2 6 26 1 7 8 1 8 9 1 9 10 1 10 11 1 11 12 1 12 13 1 13 14 1 14 15 1 15 16 1 16 17 1 17 18 1 18 19 1 19 20 1 20 21 1 21 25 1 22 24 1 23 25 2 23 26 1 24 27 1 25 27 1', '27 27 C 27.11 -11.87 C 2.86 -11.85 O 6.50 -8.35 O 6.50 -13.95 O 8.92 -9.75 C 5.29 -10.45 C 25.90 -12.57 C 24.69 -11.87 C 23.47 -12.57 C 22.26 -11.87 C 21.05 -12.57 C 19.84 -11.87 C 18.62 -12.56 C 17.41 -11.86 C 16.20 -12.56 C 14.99 -11.86 C 13.77 -12.56 C 12.56 -11.86 C 11.35 -12.56 C 10.14 -11.86 C 8.92 -12.56 O 4.08 -12.55 C 7.71 -10.45 C 5.29 -11.85 C 7.71 -11.85 C 6.50 -9.75 C 6.50 -12.55 1 7 1 2 22 1 3 26 2 4 27 2 5 23 1 6 24 2 6 26 1 7 8 1 8 9 1 9 10 1 10 11 1 11 12 1 12 13 1 13 14 1 14 15 1 15 16 1 16 17 1 17 18 1 18 19 1 19 20 1 20 21 1 21 25 1 22 24 1 23 25 2 23 26 1 24 27 1 25 27 1', '27 27 C:14 27.11 -11.87 C:57 2.86 -11.85 O 6.50 -8.35 O 6.50 -13.95 O 8.92 -9.75 C:102 5.29 -10.45 C:23 25.90 -12.57 C:32 24.69 -11.87 C:30 23.47 -12.57 C:30 22.26 -11.87 C:30 21.05 -12.57 C:30 19.84 -11.87 C:30 18.62 -12.56 C:30 17.41 -11.86 C:30 16.20 -12.56 C:30 14.99 -11.86 C:30 13.77 -12.56 C:30 12.56 -11.86 C:30 11.35 -12.56 C:28 10.14 -11.86 C:28 8.92 -12.56 O 4.08 -12.55 C:152 7.71 -10.45 C:161 5.29 -11.85 C:119 7.71 -11.85 C:183 6.50 -9.75 C:182 6.50 -12.55 1 7 1 2 22 1 3 26 2 4 27 2 5 23 1 6 24 2 6 26 1 7 8 1 8 9 1 9 10 1 10 11 1 11 12 1 12 13 1 13 14 1 14 15 1 15 16 1 16 17 1 17 18 1 18 19 1 19 20 1 20 21 1 21 25 1 22 24 1 23 25 2 23 26 1 24 27 1 25 27 1', 'C23H38O4', 378.244, 'C', 'ph61_923_1', 1422, '', '', '1', 1, NULL, NULL),
(9872, '5,7,2''-Trimethoxyflavone', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:7001]O[c:7]3[cH:6][c:5](O[CH3:5001])[c:10]2[c:4](=O)[cH:3][c:2]([c:101]1[cH:106][cH:105][cH:104][cH:103][c:102]1O[CH3:102001])o[c:9]2[cH:8]3', 'COc3cc(OC)c2c(=O)cc(c1ccccc1OC)oc2c3', '[CH3:56]O[c:164]3[cH:96][c:160](O[CH3:56])[c:108]2[c:176](=O)[cH:112][c:157]([c:119]1[cH:129][cH:121][cH:133][cH:113][c:158]1O[CH3:56])o[c:159]2[cH:93]3', '23 25 C:7001 11.28 -8.51 C:102001 17.35 -6.41 C:5001 12.51 -14.82 O 16.13 -14.11 C:104 20.98 -8.51 C:105 20.98 -9.91 C:103 19.77 -7.81 C:106 19.77 -10.61 C:6 12.49 -12.01 C:3 17.34 -12.01 C:8 13.71 -9.91 O 11.28 -9.91 O 17.35 -7.81 O 13.72 -14.11 O 16.13 -9.91 C:7 12.49 -10.61 C:102 18.56 -8.51 C:5 13.71 -12.71 C:2 17.34 -10.61 C:101 18.56 -9.91 C:4 16.13 -12.71 C:9 14.92 -10.61 C:10 14.92 -12.01 1 12 1 2 13 1 3 14 1 4 21 2 5 6 2 5 7 1 6 8 1 7 17 2 8 20 2 9 16 2 9 18 1 10 19 2 10 21 1 11 16 1 11 22 2 12 16 1 13 17 1 14 18 1 15 19 1 15 22 1 17 20 1 18 23 2 19 20 1 21 23 1 22 23 1', '23 25 C 11.28 -8.51 C 17.35 -6.41 C 12.51 -14.82 O 16.13 -14.11 C 20.98 -8.51 C 20.98 -9.91 C 19.77 -7.81 C 19.77 -10.61 C 12.49 -12.01 C 17.34 -12.01 C 13.71 -9.91 O 11.28 -9.91 O 17.35 -7.81 O 13.72 -14.11 O 16.13 -9.91 C 12.49 -10.61 C 18.56 -8.51 C 13.71 -12.71 C 17.34 -10.61 C 18.56 -9.91 C 16.13 -12.71 C 14.92 -10.61 C 14.92 -12.01 1 12 1 2 13 1 3 14 1 4 21 2 5 6 2 5 7 1 6 8 1 7 17 2 8 20 2 9 16 2 9 18 1 10 19 2 10 21 1 11 16 1 11 22 2 12 16 1 13 17 1 14 18 1 15 19 1 15 22 1 17 20 1 18 23 2 19 20 1 21 23 1 22 23 1', '23 25 C:56 11.28 -8.51 C:56 17.35 -6.41 C:56 12.51 -14.82 O 16.13 -14.11 C:133 20.98 -8.51 C:121 20.98 -9.91 C:113 19.77 -7.81 C:129 19.77 -10.61 C:96 12.49 -12.01 C:112 17.34 -12.01 C:93 13.71 -9.91 O 11.28 -9.91 O 17.35 -7.81 O 13.72 -14.11 O 16.13 -9.91 C:164 12.49 -10.61 C:158 18.56 -8.51 C:160 13.71 -12.71 C:157 17.34 -10.61 C:119 18.56 -9.91 C:176 16.13 -12.71 C:159 14.92 -10.61 C:108 14.92 -12.01 1 12 1 2 13 1 3 14 1 4 21 2 5 6 2 5 7 1 6 8 1 7 17 2 8 20 2 9 16 2 9 18 1 10 19 2 10 21 1 11 16 1 11 22 2 12 16 1 13 17 1 14 18 1 15 19 1 15 22 1 17 20 1 18 23 2 19 20 1 21 23 1 22 23 1', 'C18H16O5', 312.19, 'C', 'ph61_927_1', 1855, '', '', '1', 1, NULL, NULL),
(9873, '5,7,2'',4'',6''-Pentamethoxyflavone', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:104001]O[c:104]3[cH:103][c:102](O[CH3:102001])[c:101]([c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O[CH3:5001])[cH:6][c:7](O[CH3:7001])[cH:8][c:9]1o2)[c:106](O[CH3:106001])[cH:105]3', 'COc3cc(OC)c(c2cc(=O)c1c(OC)cc(OC)cc1o2)c(OC)c3', '[CH3:55]O[c:163]3[cH:91][c:160](O[CH3:56])[c:104]([c:158]2[cH:116][c:178](=O)[c:109]1[c:161](O[CH3:56])[cH:96][c:164](O[CH3:56])[cH:93][c:161]1o2)[c:160](O[CH3:56])[cH:91]3', '27 29 C:104001 21.60 -9.06 C:7001 9.49 -9.06 C:102001 15.54 -6.96 C:106001 19.07 -13.44 C:5001 10.72 -15.37 O 14.32 -14.66 C:103 17.97 -8.36 C:105 19.18 -10.47 C:6 10.70 -12.58 C:3 15.53 -12.58 C:8 11.91 -10.47 O 20.39 -8.36 O 9.49 -10.47 O 15.54 -8.36 O 17.97 -12.58 O 11.92 -14.66 O 14.32 -10.47 C:104 19.18 -9.06 C:7 10.70 -11.17 C:102 16.76 -9.06 C:106 17.97 -11.17 C:5 11.91 -13.28 C:2 15.53 -11.17 C:101 16.76 -10.47 C:4 14.32 -13.28 C:9 13.11 -11.17 C:10 13.11 -12.58 1 12 1 2 13 1 3 14 1 4 15 1 5 16 1 6 25 2 7 18 1 7 20 2 8 18 2 8 21 1 9 19 2 9 22 1 10 23 2 10 25 1 11 19 1 11 26 2 12 18 1 13 19 1 14 20 1 15 21 1 16 22 1 17 23 1 17 26 1 20 24 1 21 24 2 22 27 2 23 24 1 25 27 1 26 27 1', '27 29 C 21.60 -9.06 C 9.49 -9.06 C 15.54 -6.96 C 19.07 -13.44 C 10.72 -15.37 O 14.32 -14.66 C 17.97 -8.36 C 19.18 -10.47 C 10.70 -12.58 C 15.53 -12.58 C 11.91 -10.47 O 20.39 -8.36 O 9.49 -10.47 O 15.54 -8.36 O 17.97 -12.58 O 11.92 -14.66 O 14.32 -10.47 C 19.18 -9.06 C 10.70 -11.17 C 16.76 -9.06 C 17.97 -11.17 C 11.91 -13.28 C 15.53 -11.17 C 16.76 -10.47 C 14.32 -13.28 C 13.11 -11.17 C 13.11 -12.58 1 12 1 2 13 1 3 14 1 4 15 1 5 16 1 6 25 2 7 18 1 7 20 2 8 18 2 8 21 1 9 19 2 9 22 1 10 23 2 10 25 1 11 19 1 11 26 2 12 18 1 13 19 1 14 20 1 15 21 1 16 22 1 17 23 1 17 26 1 20 24 1 21 24 2 22 27 2 23 24 1 25 27 1 26 27 1', '27 29 C:55 21.60 -9.06 C:56 9.49 -9.06 C:56 15.54 -6.96 C:56 19.07 -13.44 C:56 10.72 -15.37 O 14.32 -14.66 C:91 17.97 -8.36 C:91 19.18 -10.47 C:96 10.70 -12.58 C:116 15.53 -12.58 C:93 11.91 -10.47 O 20.39 -8.36 O 9.49 -10.47 O 15.54 -8.36 O 17.97 -12.58 O 11.92 -14.66 O 14.32 -10.47 C:163 19.18 -9.06 C:164 10.70 -11.17 C:160 16.76 -9.06 C:160 17.97 -11.17 C:161 11.91 -13.28 C:158 15.53 -11.17 C:104 16.76 -10.47 C:178 14.32 -13.28 C:161 13.11 -11.17 C:109 13.11 -12.58 1 12 1 2 13 1 3 14 1 4 15 1 5 16 1 6 25 2 7 18 1 7 20 2 8 18 2 8 21 1 9 19 2 9 22 1 10 23 2 10 25 1 11 19 1 11 26 2 12 18 1 13 19 1 14 20 1 15 21 1 16 22 1 17 23 1 17 26 1 20 24 1 21 24 2 22 27 2 23 24 1 25 27 1 26 27 1', 'C20H20O7', 372.21, 'C', 'ph61_927_2', 1855, '', '', '1', 1, NULL, NULL),
(9874, 'Crotaoprostrin', '', 'Flavonoids', 'Chalconoids', '', '[CH3:5001]O[c:5]2[cH:6][c:1]([CH:92]=[CH:91][C:192](=O)[c:101]1[cH:106][cH:105][cH:104][cH:103][c:102]1O)[cH:2][c:3](O[CH3:3001])[c:4]2O[CH3:4001]', 'COc2cc(C=CC(=O)c1ccccc1O)cc(OC)c2OC', '[CH3:57]O[c:154]2[cH:106][c:131]([CH:146]=[CH:120][C:194](=O)[c:120]1[cH:130][cH:119][cH:137][cH:119][c:164]1O)[cH:106][c:154](O[CH3:57])[c:141]2O[CH3:61]', '23 24 C:5001 19.15 -6.38 C:3001 20.36 -12.68 C:4001 21.57 -9.18 O 14.30 -14.78 O 11.87 -14.78 C:91 15.51 -12.68 C:92 15.51 -11.28 C:104 10.66 -11.28 C:105 11.87 -10.58 C:103 10.66 -12.68 C:106 13.09 -11.28 C:6 16.72 -9.18 C:2 17.94 -11.28 O 17.94 -7.08 O 20.36 -11.28 O 20.36 -8.48 C:192 14.30 -13.38 C:1 16.72 -10.58 C:102 11.87 -13.38 C:5 17.94 -8.48 C:3 19.15 -10.58 C:101 13.09 -12.68 C:4 19.15 -9.18 1 14 1 2 15 1 3 16 1 4 17 2 5 19 1 6 7 2 6 17 1 7 18 1 8 9 1 8 10 2 9 11 2 10 19 1 11 22 1 12 18 1 12 20 2 13 18 2 13 21 1 14 20 1 15 21 1 16 23 1 17 22 1 19 22 2 20 23 1 21 23 2', '23 24 C 19.15 -6.38 C 20.36 -12.68 C 21.57 -9.18 O 14.30 -14.78 O 11.87 -14.78 C 15.51 -12.68 C 15.51 -11.28 C 10.66 -11.28 C 11.87 -10.58 C 10.66 -12.68 C 13.09 -11.28 C 16.72 -9.18 C 17.94 -11.28 O 17.94 -7.08 O 20.36 -11.28 O 20.36 -8.48 C 14.30 -13.38 C 16.72 -10.58 C 11.87 -13.38 C 17.94 -8.48 C 19.15 -10.58 C 13.09 -12.68 C 19.15 -9.18 1 14 1 2 15 1 3 16 1 4 17 2 5 19 1 6 7 2 6 17 1 7 18 1 8 9 1 8 10 2 9 11 2 10 19 1 11 22 1 12 18 1 12 20 2 13 18 2 13 21 1 14 20 1 15 21 1 16 23 1 17 22 1 19 22 2 20 23 1 21 23 2', '23 24 C:57 19.15 -6.38 C:57 20.36 -12.68 C:61 21.57 -9.18 O 14.30 -14.78 O 11.87 -14.78 C:120 15.51 -12.68 C:146 15.51 -11.28 C:137 10.66 -11.28 C:119 11.87 -10.58 C:119 10.66 -12.68 C:130 13.09 -11.28 C:106 16.72 -9.18 C:106 17.94 -11.28 O 17.94 -7.08 O 20.36 -11.28 O 20.36 -8.48 C:194 14.30 -13.38 C:131 16.72 -10.58 C:164 11.87 -13.38 C:154 17.94 -8.48 C:154 19.15 -10.58 C:120 13.09 -12.68 C:141 19.15 -9.18 1 14 1 2 15 1 3 16 1 4 17 2 5 19 1 6 7 2 6 17 1 7 18 1 8 9 1 8 10 2 9 11 2 10 19 1 11 22 1 12 18 1 12 20 2 13 18 2 13 21 1 14 20 1 15 21 1 16 23 1 17 22 1 19 22 2 20 23 1 21 23 2', 'C18H18O5', 314.19, 'C', 'ph61_931_1', 1199, '', '', '1', 1, NULL, NULL),
(9875, '', '6-Acetyl-5-hydroxy-2,2-dimethyl-2H-chromene', 'Chromans', 'Chromones', '', '[CH3:6003][C:6001](=O)[c:6]2[cH:7][cH:8][c:9]1O[C:2]([CH3:2002])([CH3:2001])[CH:3]=[CH:4][c:10]1[c:5]2O', 'CC(=O)c2ccc1OC(C)(C)C=Cc1c2O', '[CH3:27][C:203](=O)[c:114]2[cH:132][cH:109][c:160]1O[C:78]([CH3:29])([CH3:29])[CH:129]=[CH:116][c:110]1[c:160]2O', '16 17 C:6003 14.73 -10.38 C:2001 22.00 -7.59 C:2002 23.21 -8.29 O 18.38 -12.49 C:4 20.79 -11.09 C:3 22.00 -10.39 C:8 18.37 -8.29 C:7 17.15 -8.99 O 20.79 -8.29 C:6001 15.94 -11.09 C:5 18.37 -11.09 C:10 19.58 -10.39 C:9 19.58 -8.99 C:6 17.15 -10.39 C:2 22.00 -8.99 O 15.94 -12.49 1 10 1 2 15 1 3 15 1 4 11 1 5 6 2 5 12 1 6 15 1 7 8 1 7 13 2 8 14 2 9 13 1 9 15 1 10 14 1 11 12 2 11 14 1 12 13 1 10 16 2', '16 17 C 14.73 -10.38 C 22.00 -7.59 C 23.21 -8.29 O 18.38 -12.49 C 20.79 -11.09 C 22.00 -10.39 C 18.37 -8.29 C 17.15 -8.99 O 20.79 -8.29 C 15.94 -11.09 C 18.37 -11.09 C 19.58 -10.39 C 19.58 -8.99 C 17.15 -10.39 C 22.00 -8.99 O 15.94 -12.49 1 10 1 2 15 1 3 15 1 4 11 1 5 6 2 5 12 1 6 15 1 7 8 1 7 13 2 8 14 2 9 13 1 9 15 1 10 14 1 11 12 2 11 14 1 12 13 1 10 16 2', '16 17 C:27 14.73 -10.38 C:29 22.00 -7.59 C:29 23.21 -8.29 O 18.38 -12.49 C:116 20.79 -11.09 C:129 22.00 -10.39 C:109 18.37 -8.29 C:132 17.15 -8.99 O 20.79 -8.29 C:203 15.94 -11.09 C:160 18.37 -11.09 C:110 19.58 -10.39 C:160 19.58 -8.99 C:114 17.15 -10.39 C:78 22.00 -8.99 O 15.94 -12.49 1 10 1 2 15 1 3 15 1 4 11 1 5 6 2 5 12 1 6 15 1 7 8 1 7 13 2 8 14 2 9 13 1 9 15 1 10 14 1 11 12 2 11 14 1 12 13 1 10 16 2', 'C13H14O3', 218.137, 'C', 'ph61_931_4', 1199, '', '', '1', 1, NULL, NULL),
(9876, 'Eupatoriochromene', '6-Acetyl-7-hydroxy-2,2-dimethyl-2H-chromene', 'Chromans', 'Chromones', '', '[CH3:6003][C:6001](=O)[c:6]2[cH:5][c:10]1[CH:4]=[CH:3][C:2]([CH3:2002])([CH3:2001])O[c:9]1[cH:8][c:7]2O', 'CC(=O)c2cc1C=CC(C)(C)Oc1cc2O', '[CH3:27][C:203](=O)[c:114]2[cH:129][c:114]1[CH:121]=[CH:129][C:78]([CH3:29])([CH3:29])O[c:166]1[cH:105][c:161]2O', '16 17 C:6003 14.67 -10.38 C:2001 21.94 -7.59 C:2002 23.15 -8.29 C:8 18.31 -8.29 C:7 17.09 -8.99 C:4 20.73 -11.09 C:3 21.94 -10.39 O 20.73 -8.29 C:6001 15.88 -11.09 C:5 18.31 -11.09 C:9 19.52 -8.99 C:6 17.09 -10.39 C:10 19.52 -10.39 C:2 21.94 -8.99 O 15.88 -8.29 O 15.88 -12.49 1 9 1 2 14 1 3 14 1 4 5 1 4 11 2 5 12 2 6 7 2 6 13 1 7 14 1 8 11 1 8 14 1 9 12 1 10 12 1 10 13 2 11 13 1 5 15 1 9 16 2', '16 17 C 14.67 -10.38 C 21.94 -7.59 C 23.15 -8.29 C 18.31 -8.29 C 17.09 -8.99 C 20.73 -11.09 C 21.94 -10.39 O 20.73 -8.29 C 15.88 -11.09 C 18.31 -11.09 C 19.52 -8.99 C 17.09 -10.39 C 19.52 -10.39 C 21.94 -8.99 O 15.88 -8.29 O 15.88 -12.49 1 9 1 2 14 1 3 14 1 4 5 1 4 11 2 5 12 2 6 7 2 6 13 1 7 14 1 8 11 1 8 14 1 9 12 1 10 12 1 10 13 2 11 13 1 5 15 1 9 16 2', '16 17 C:27 14.67 -10.38 C:29 21.94 -7.59 C:29 23.15 -8.29 C:105 18.31 -8.29 C:161 17.09 -8.99 C:121 20.73 -11.09 C:129 21.94 -10.39 O 20.73 -8.29 C:203 15.88 -11.09 C:129 18.31 -11.09 C:166 19.52 -8.99 C:114 17.09 -10.39 C:114 19.52 -10.39 C:78 21.94 -8.99 O 15.88 -8.29 O 15.88 -12.49 1 9 1 2 14 1 3 14 1 4 5 1 4 11 2 5 12 2 6 7 2 6 13 1 7 14 1 8 11 1 8 14 1 9 12 1 10 12 1 10 13 2 11 13 1 5 15 1 9 16 2', 'C13H14O3', 218.137, 'C', 'ph61_931_5', 1199, '', '', '1', 1, NULL, NULL),
(9877, '', '1-(5-Hydroxy-2,2-dimethylchroman-6-yl)-ethanone', 'Chromans', 'Chromones', '', '[CH3:6003][C:6001](=O)[c:6]2[cH:7][cH:8][c:9]1O[C:2]([CH3:2002])([CH3:2001])[CH2:3][CH2:4][c:10]1[c:5]2O', 'CC(=O)c2ccc1OC(C)(C)CCc1c2O', '[CH3:27][C:203](=O)[c:113]2[cH:123][cH:110][c:163]1O[C:76]([CH3:27])([CH3:27])[CH2:32][CH2:17][c:110]1[c:161]2O', '16 17 C:6003 14.67 -10.38 O 18.32 -12.49 C:2001 21.94 -7.59 C:2002 23.15 -8.29 C:8 18.31 -8.29 C:7 17.09 -8.99 C:4 20.73 -11.09 C:3 21.94 -10.39 O 20.73 -8.29 C:6001 15.88 -11.09 C:5 18.31 -11.09 C:9 19.52 -8.99 C:6 17.09 -10.39 C:10 19.52 -10.39 C:2 21.94 -8.99 O 15.88 -12.49 1 10 1 2 11 1 3 15 1 4 15 1 5 6 1 5 12 2 6 13 2 7 8 1 7 14 1 8 15 1 9 12 1 9 15 1 10 13 1 11 13 1 11 14 2 12 14 1 10 16 2', '16 17 C 14.67 -10.38 O 18.32 -12.49 C 21.94 -7.59 C 23.15 -8.29 C 18.31 -8.29 C 17.09 -8.99 C 20.73 -11.09 C 21.94 -10.39 O 20.73 -8.29 C 15.88 -11.09 C 18.31 -11.09 C 19.52 -8.99 C 17.09 -10.39 C 19.52 -10.39 C 21.94 -8.99 O 15.88 -12.49 1 10 1 2 11 1 3 15 1 4 15 1 5 6 1 5 12 2 6 13 2 7 8 1 7 14 1 8 15 1 9 12 1 9 15 1 10 13 1 11 13 1 11 14 2 12 14 1 10 16 2', '16 17 C:27 14.67 -10.38 O 18.32 -12.49 C:27 21.94 -7.59 C:27 23.15 -8.29 C:110 18.31 -8.29 C:123 17.09 -8.99 C:17 20.73 -11.09 C:32 21.94 -10.39 O 20.73 -8.29 C:203 15.88 -11.09 C:161 18.31 -11.09 C:163 19.52 -8.99 C:113 17.09 -10.39 C:110 19.52 -10.39 C:76 21.94 -8.99 O 15.88 -12.49 1 10 1 2 11 1 3 15 1 4 15 1 5 6 1 5 12 2 6 13 2 7 8 1 7 14 1 8 15 1 9 12 1 9 15 1 10 13 1 11 13 1 11 14 2 12 14 1 10 16 2', 'C13H16O3', 220.137, 'C', 'ph61_931_6', 1199, '', '', '1', 1, NULL, NULL),
(9878, '', '1-(5-Hydroxy-2,2-dimethylchroman-6-yl)-3-(4-methoxyphenyl)-propan-1-one', 'Flavonoids', 'Chalconoids', '', '[CH3:4001]O[c:4]3[cH:5][cH:6][c:1]([CH2:92][CH2:91][C:192](=O)[c:101]2[cH:106][cH:105][c:104]1O[C:202]([CH3:206])([CH3:205])[CH2:203][CH2:204][c:103]1[c:102]2O)[cH:2][cH:3]3', 'COc3ccc(CCC(=O)c2ccc1OC(C)(C)CCc1c2O)cc3', '[CH3:56]O[c:158]3[cH:114][cH:130][c:133]([CH2:30][CH2:40][C:204](=O)[c:113]2[cH:129][cH:110][c:163]1O[C:76]([CH3:27])([CH3:27])[CH2:32][CH2:17][c:110]1[c:161]2O)[cH:130][cH:114]3', '25 27 C:4001 23.48 -8.13 C:206 9.77 -8.87 C:205 8.79 -10.59 O 16.21 -13.72 O 13.77 -13.72 C:6 18.62 -8.12 C:2 19.83 -10.22 C:5 19.83 -7.42 C:3 21.05 -9.52 C:105 13.77 -9.52 C:106 14.98 -10.22 C:91 17.41 -11.62 C:92 17.41 -10.22 C:204 11.35 -12.32 C:203 10.14 -11.62 O 22.27 -7.42 O 11.35 -9.52 C:192 16.21 -12.32 C:1 18.62 -9.52 C:4 21.05 -8.12 C:104 12.56 -10.22 C:102 13.77 -12.32 C:101 14.98 -11.62 C:103 12.56 -11.62 C:202 10.14 -10.22 1 16 1 2 25 1 3 25 1 4 18 2 5 22 1 6 8 2 6 19 1 7 9 1 7 19 2 8 20 1 9 20 2 10 11 2 10 21 1 11 23 1 12 13 1 12 18 1 13 19 1 14 15 1 14 24 1 15 25 1 16 20 1 17 21 1 17 25 1 18 23 1 21 24 2 22 23 2 22 24 1', '25 27 C 23.48 -8.13 C 9.77 -8.87 C 8.79 -10.59 O 16.21 -13.72 O 13.77 -13.72 C 18.62 -8.12 C 19.83 -10.22 C 19.83 -7.42 C 21.05 -9.52 C 13.77 -9.52 C 14.98 -10.22 C 17.41 -11.62 C 17.41 -10.22 C 11.35 -12.32 C 10.14 -11.62 O 22.27 -7.42 O 11.35 -9.52 C 16.21 -12.32 C 18.62 -9.52 C 21.05 -8.12 C 12.56 -10.22 C 13.77 -12.32 C 14.98 -11.62 C 12.56 -11.62 C 10.14 -10.22 1 16 1 2 25 1 3 25 1 4 18 2 5 22 1 6 8 2 6 19 1 7 9 1 7 19 2 8 20 1 9 20 2 10 11 2 10 21 1 11 23 1 12 13 1 12 18 1 13 19 1 14 15 1 14 24 1 15 25 1 16 20 1 17 21 1 17 25 1 18 23 1 21 24 2 22 23 2 22 24 1', '25 27 C:56 23.48 -8.13 C:27 9.77 -8.87 C:27 8.79 -10.59 O 16.21 -13.72 O 13.77 -13.72 C:130 18.62 -8.12 C:130 19.83 -10.22 C:114 19.83 -7.42 C:114 21.05 -9.52 C:110 13.77 -9.52 C:129 14.98 -10.22 C:40 17.41 -11.62 C:30 17.41 -10.22 C:17 11.35 -12.32 C:32 10.14 -11.62 O 22.27 -7.42 O 11.35 -9.52 C:204 16.21 -12.32 C:133 18.62 -9.52 C:158 21.05 -8.12 C:163 12.56 -10.22 C:161 13.77 -12.32 C:113 14.98 -11.62 C:110 12.56 -11.62 C:76 10.14 -10.22 1 16 1 2 25 1 3 25 1 4 18 2 5 22 1 6 8 2 6 19 1 7 9 1 7 19 2 8 20 1 9 20 2 10 11 2 10 21 1 11 23 1 12 13 1 12 18 1 13 19 1 14 15 1 14 24 1 15 25 1 16 20 1 17 21 1 17 25 1 18 23 1 21 24 2 22 23 2 22 24 1', 'C21H24O4', 340.222, 'C', 'ph61_931_11', 1199, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(9879, '', '1-Iodomethyl-4-methoxybenzene', 'Aromatics', 'Benzenes', '', '[CH3:4001]O[c:4]1[cH:3][cH:2][c:1]([CH2:7]I)[cH:6][cH:5]1', 'COc1ccc(CI)cc1', '[CH3:56]O[c:160]1[cH:115][cH:131][c:132]([CH2:7]I)[cH:131][cH:115]1', '10 10 C:4001 12.49 -11.28 I 19.77 -9.88 C:2 16.13 -9.18 C:6 17.34 -11.28 C:3 14.92 -9.88 C:5 16.13 -11.98 C:7 18.55 -9.18 O 13.71 -11.98 C:1 17.34 -9.88 C:4 14.92 -11.28 1 8 1 2 7 1 3 5 2 3 9 1 4 6 1 4 9 2 5 10 1 6 10 2 7 9 1 8 10 1', '10 10 C 12.49 -11.28 I 19.77 -9.88 C 16.13 -9.18 C 17.34 -11.28 C 14.92 -9.88 C 16.13 -11.98 C 18.55 -9.18 O 13.71 -11.98 C 17.34 -9.88 C 14.92 -11.28 1 8 1 2 7 1 3 5 2 3 9 1 4 6 1 4 9 2 5 10 1 6 10 2 7 9 1 8 10 1', '10 10 C:56 12.49 -11.28 I 19.77 -9.88 C:131 16.13 -9.18 C:131 17.34 -11.28 C:115 14.92 -9.88 C:115 16.13 -11.98 C:7 18.55 -9.18 O 13.71 -11.98 C:132 17.34 -9.88 C:160 14.92 -11.28 1 8 1 2 7 1 3 5 2 3 9 1 4 6 1 4 9 2 5 10 1 6 10 2 7 9 1 8 10 1', 'C8H9IO', 247.989, 'C', 'ph61_931_13', 1199, '', '', '1', 1, NULL, NULL),
(9880, '', '4-Iodomethyl-1,2-dimethoxybenzene', 'Aromatics', 'Benzenes', '', '[CH3:4001]O[c:4]1[cH:5][cH:6][c:1]([CH2:7]I)[cH:2][c:3]1O[CH3:3001]', 'COc1ccc(CI)cc1OC', '[CH3:56]O[c:149]1[cH:112][cH:122][c:132]([CH2:8]I)[cH:112][c:149]1O[CH3:56]', '12 12 C:4001 12.50 -11.29 C:3001 12.50 -9.89 I 19.77 -9.89 C:6 17.34 -11.29 C:5 16.14 -11.99 C:2 16.14 -9.19 C:7 18.55 -9.19 O 13.72 -11.99 O 13.72 -9.19 C:1 17.34 -9.89 C:4 14.93 -11.29 C:3 14.93 -9.89 1 8 1 2 9 1 3 7 1 4 5 1 4 10 2 5 11 2 6 10 1 6 12 2 7 10 1 8 11 1 9 12 1 11 12 1', '12 12 C 12.50 -11.29 C 12.50 -9.89 I 19.77 -9.89 C 17.34 -11.29 C 16.14 -11.99 C 16.14 -9.19 C 18.55 -9.19 O 13.72 -11.99 O 13.72 -9.19 C 17.34 -9.89 C 14.93 -11.29 C 14.93 -9.89 1 8 1 2 9 1 3 7 1 4 5 1 4 10 2 5 11 2 6 10 1 6 12 2 7 10 1 8 11 1 9 12 1 11 12 1', '12 12 C:56 12.50 -11.29 C:56 12.50 -9.89 I 19.77 -9.89 C:122 17.34 -11.29 C:112 16.14 -11.99 C:112 16.14 -9.19 C:8 18.55 -9.19 O 13.72 -11.99 O 13.72 -9.19 C:132 17.34 -9.89 C:149 14.93 -11.29 C:149 14.93 -9.89 1 8 1 2 9 1 3 7 1 4 5 1 4 10 2 5 11 2 6 10 1 6 12 2 7 10 1 8 11 1 9 12 1 11 12 1', 'C9H11IO2', 278, 'C', 'ph61_931_14', 1199, '', '', '1', 1, NULL, NULL),
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(9897, 'Typharin', '', 'Isochromans', 'Isocoumarins', '', 'O=[C:1]2O[CH:3]([CH:108]=[CH:107][c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)[CH2:4][c:10]3[cH:5][cH:6][cH:7][c:8](O)[c:9]23', 'O=C2OC(C=Cc1ccccc1)Cc3cccc(O)c23', 'O=[C:170]2O[CH:80]([CH:134]=[CH:125][c:136]1[cH:129][cH:127][cH:129][cH:127][cH:129]1)[CH2:34][c:139]3[cH:118][cH:136][cH:117][c:162](O)[c:109]23', '20 22 O 14.29 -7.45 O 11.87 -7.45 C:107 17.92 -10.95 C:108 16.71 -11.65 C:104 21.56 -13.05 C:105 20.35 -13.75 C:103 21.56 -11.65 C:6 10.65 -10.95 C:106 19.13 -13.05 C:102 20.35 -10.95 C:7 10.65 -9.55 C:5 11.87 -11.65 C:4 14.29 -11.65 O 15.50 -9.55 C:1 14.29 -8.85 C:101 19.13 -11.65 C:8 11.87 -8.85 C:10 13.08 -10.95 C:9 13.08 -9.55 C:3 15.50 -10.95 1 15 2 2 17 1 3 4 2 3 16 1 4 20 1 5 6 2 5 7 1 6 9 1 7 10 2 8 11 1 8 12 2 9 16 2 10 16 1 11 17 2 12 18 1 13 18 1 13 20 1 14 15 1 14 20 1 15 19 1 17 19 1 18 19 2', '20 22 O 14.29 -7.45 O 11.87 -7.45 C 17.92 -10.95 C 16.71 -11.65 C 21.56 -13.05 C 20.35 -13.75 C 21.56 -11.65 C 10.65 -10.95 C 19.13 -13.05 C 20.35 -10.95 C 10.65 -9.55 C 11.87 -11.65 C 14.29 -11.65 O 15.50 -9.55 C 14.29 -8.85 C 19.13 -11.65 C 11.87 -8.85 C 13.08 -10.95 C 13.08 -9.55 C 15.50 -10.95 1 15 2 2 17 1 3 4 2 3 16 1 4 20 1 5 6 2 5 7 1 6 9 1 7 10 2 8 11 1 8 12 2 9 16 2 10 16 1 11 17 2 12 18 1 13 18 1 13 20 1 14 15 1 14 20 1 15 19 1 17 19 1 18 19 2', '20 22 O 14.29 -7.45 O 11.87 -7.45 C:125 17.92 -10.95 C:134 16.71 -11.65 C:129 21.56 -13.05 C:127 20.35 -13.75 C:127 21.56 -11.65 C:136 10.65 -10.95 C:129 19.13 -13.05 C:129 20.35 -10.95 C:117 10.65 -9.55 C:118 11.87 -11.65 C:34 14.29 -11.65 O 15.50 -9.55 C:170 14.29 -8.85 C:136 19.13 -11.65 C:162 11.87 -8.85 C:139 13.08 -10.95 C:109 13.08 -9.55 C:80 15.50 -10.95 1 15 2 2 17 1 3 4 2 3 16 1 4 20 1 5 6 2 5 7 1 6 9 1 7 10 2 8 11 1 8 12 2 9 16 2 10 16 1 11 17 2 12 18 1 13 18 1 13 20 1 14 15 1 14 20 1 15 19 1 17 19 1 18 19 2', 'C17H14O3', 266.18, '', 'ph61_955_2', 2064, 'Solvent not indicated', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(9911, '(-)-6a-Hydroxylupanine', '', 'Alkaloids', 'Quinolizidines', '', '[H][C@@:9]34[CH2:10]N1[C:2](=O)[CH2:3][CH2:4][CH2:5][C@@:6]1(O)[C@@:7]([H])([CH2:17]N2[CH2:15][CH2:14][CH2:13][CH2:12][C@:11]23[H])[CH2:8]4', '[H][C@@]34CN1C(=O)CCC[C@@]1(O)[C@@]([H])(CN2CCCC[C@]23[H])C4', '[H][C@@:36]34[CH2:44]N1[C:174](=O)[CH2:34][CH2:17][CH2:35][C@@:87]1(O)[C@@:39]([H])([CH2:55]N2[CH2:57][CH2:26][CH2:26][CH2:34][C@:66]23[H])[CH2:20]4', '22 25 H 16.78 -12.24 H 15.52 -7.96 H 18.01 -11.44 O 13.02 -13.26 O 14.28 -8.29 C:14 20.55 -8.96 C:13 20.55 -10.40 C:4 11.74 -9.67 C:3 11.74 -11.14 C:15 19.28 -8.24 C:12 19.28 -11.14 C:5 13.02 -8.96 C:17 16.78 -8.24 C:10 15.52 -11.87 C:8 16.78 -9.67 C:2 13.02 -11.87 N 18.01 -8.96 N 14.28 -11.14 C:9 16.78 -11.14 C:7 15.52 -8.96 C:11 18.01 -10.40 C:6 14.28 -9.67 19 1 -2 20 2 -2 21 3 -2 4 16 2 22 5 -2 6 7 1 6 10 1 7 11 1 8 9 1 8 12 1 9 16 1 10 17 1 11 21 1 12 22 1 13 17 1 13 20 1 14 18 1 14 19 1 15 19 1 15 20 1 16 18 1 17 21 1 18 22 1 19 21 1 20 22 1', '22 25 H 16.78 -12.24 H 15.52 -7.96 H 18.01 -11.44 O 13.02 -13.26 O 14.28 -8.29 C 20.55 -8.96 C 20.55 -10.40 C 11.74 -9.67 C 11.74 -11.14 C 19.28 -8.24 C 19.28 -11.14 C 13.02 -8.96 C 16.78 -8.24 C 15.52 -11.87 C 16.78 -9.67 C 13.02 -11.87 N 18.01 -8.96 N 14.28 -11.14 C 16.78 -11.14 C 15.52 -8.96 C 18.01 -10.40 C 14.28 -9.67 19 1 -2 20 2 -2 21 3 -2 4 16 2 22 5 -2 6 7 1 6 10 1 7 11 1 8 9 1 8 12 1 9 16 1 10 17 1 11 21 1 12 22 1 13 17 1 13 20 1 14 18 1 14 19 1 15 19 1 15 20 1 16 18 1 17 21 1 18 22 1 19 21 1 20 22 1', '22 25 H 16.78 -12.24 H 15.52 -7.96 H 18.01 -11.44 O 13.02 -13.26 O 14.28 -8.29 C:26 20.55 -8.96 C:26 20.55 -10.40 C:17 11.74 -9.67 C:34 11.74 -11.14 C:57 19.28 -8.24 C:34 19.28 -11.14 C:35 13.02 -8.96 C:55 16.78 -8.24 C:44 15.52 -11.87 C:20 16.78 -9.67 C:174 13.02 -11.87 N 18.01 -8.96 N 14.28 -11.14 C:36 16.78 -11.14 C:39 15.52 -8.96 C:66 18.01 -10.40 C:87 14.28 -9.67 19 1 -2 20 2 -2 21 3 -2 4 16 2 22 5 -2 6 7 1 6 10 1 7 11 1 8 9 1 8 12 1 9 16 1 10 17 1 11 21 1 12 22 1 13 17 1 13 20 1 14 18 1 14 19 1 15 19 1 15 20 1 16 18 1 17 21 1 18 22 1 19 21 1 20 22 1', 'C15H24N2O2', 264.197, 'M', 'ph61_975_11', 1957, '', '', '1', 1, NULL, NULL),
(9912, '(+)-5,6-Dehydrolupanine', '', 'Alkaloids', 'Quinolizidines', '', '[H][C@@:7]34[CH2:17]N1[CH2:15][CH2:14][CH2:13][CH2:12][C@@:11]1([H])[C@@:9]([H])([CH2:10]N2[C:2](=O)[CH2:3][CH2:4][CH:5]=[C:6]23)[CH2:8]4', '[H][C@@]34CN1CCCC[C@@]1([H])[C@@]([H])(CN2C(=O)CCC=C23)C4', '[H][C@@:36]34[CH2:56]N1[CH2:56][CH2:21][CH2:26][CH2:27][C@@:65]1([H])[C@@:34]([H])([CH2:50]N2[C:173](=O)[CH2:32][CH2:20][CH:105]=[C:143]23)[CH2:24]4', '21 24 H 15.53 -7.91 H 16.79 -12.19 H 18.02 -11.39 O 13.03 -13.21 C:5 13.03 -8.91 C:4 11.75 -9.62 C:14 20.56 -8.91 C:13 20.56 -10.35 C:3 11.75 -11.09 C:15 19.29 -8.19 C:12 19.29 -11.09 C:17 16.79 -8.19 C:10 15.53 -11.82 C:8 16.79 -9.62 C:2 13.03 -11.82 C:6 14.29 -9.62 N 18.02 -8.91 N 14.29 -11.09 C:7 15.53 -8.91 C:9 16.79 -11.09 C:11 18.02 -10.35 19 1 -2 20 2 -2 21 3 -2 4 15 2 5 6 1 5 16 2 6 9 1 7 8 1 7 10 1 8 11 1 9 15 1 10 17 1 11 21 1 12 17 1 12 19 1 13 18 1 13 20 1 14 19 1 14 20 1 15 18 1 16 18 1 16 19 1 17 21 1 20 21 1', '21 24 H 15.53 -7.91 H 16.79 -12.19 H 18.02 -11.39 O 13.03 -13.21 C 13.03 -8.91 C 11.75 -9.62 C 20.56 -8.91 C 20.56 -10.35 C 11.75 -11.09 C 19.29 -8.19 C 19.29 -11.09 C 16.79 -8.19 C 15.53 -11.82 C 16.79 -9.62 C 13.03 -11.82 C 14.29 -9.62 N 18.02 -8.91 N 14.29 -11.09 C 15.53 -8.91 C 16.79 -11.09 C 18.02 -10.35 19 1 -2 20 2 -2 21 3 -2 4 15 2 5 6 1 5 16 2 6 9 1 7 8 1 7 10 1 8 11 1 9 15 1 10 17 1 11 21 1 12 17 1 12 19 1 13 18 1 13 20 1 14 19 1 14 20 1 15 18 1 16 18 1 16 19 1 17 21 1 20 21 1', '21 24 H 15.53 -7.91 H 16.79 -12.19 H 18.02 -11.39 O 13.03 -13.21 C:105 13.03 -8.91 C:20 11.75 -9.62 C:21 20.56 -8.91 C:26 20.56 -10.35 C:32 11.75 -11.09 C:56 19.29 -8.19 C:27 19.29 -11.09 C:56 16.79 -8.19 C:50 15.53 -11.82 C:24 16.79 -9.62 C:173 13.03 -11.82 C:143 14.29 -9.62 N 18.02 -8.91 N 14.29 -11.09 C:36 15.53 -8.91 C:34 16.79 -11.09 C:65 18.02 -10.35 19 1 -2 20 2 -2 21 3 -2 4 15 2 5 6 1 5 16 2 6 9 1 7 8 1 7 10 1 8 11 1 9 15 1 10 17 1 11 21 1 12 17 1 12 19 1 13 18 1 13 20 1 14 19 1 14 20 1 15 18 1 16 18 1 16 19 1 17 21 1 20 21 1', 'C15H22N2O', 246.197, 'M', 'ph61_975_12', 1957, '', '', '1', 1, NULL, NULL),
(9913, 'Penitrem A', '', 'Alkaloids', 'Indols', '', '[H][C@:28]8%10[CH2:29][CH2:30][C@@:31]7([CH3:39])[C@@:22](O)([CH2:21][CH2:20][CH:19]6[C@@H:18]1O[C:16]([CH3:35])([CH3:34])[C@H:14]4[CH2:13][C@:12]5([H])[C:11](=[CH2:33])[CH2:10][c:5]3[c:6](Cl)[cH:7][c:9]2[nH][c:2]([c:3]1[c:8]2[c:4]3[C@:15]45O)[C@@:32]67[CH3:40])[C@:23]89O[C@@H:24]9[C@@H:25](O)[C@@H:26]([C:37](=[CH2:38])[CH3:36])O%10', '[H][C@]8%10CC[C@@]7(C)[C@@](O)(CCC6[C@@H]1OC(C)(C)[C@H]4C[C@]5([H])C(=C)Cc3c(Cl)cc2nc(c1c2c3[C@]45O)[C@@]67C)[C@]89O[C@@H]9[C@@H](O)[C@@H](C(=C)C)O%10', '[H][C@:72]8%10[CH2:29][CH2:27][C@@:44]7([CH3:19])[C@@:78](O)([CH2:31][CH2:19][CH:59]6[C@@H:72]1O[C:76]([CH3:31])([CH3:20])[C@H:53]4[CH2:25][C@:47]5([H])[C:150](=[CH2:107])[CH2:35][c:126]3[c:125](Cl)[cH:112][c:140]2[nH][c:154]([c:121]1[c:122]2[c:133]3[C@:81]45O)[C@@:50]67[CH3:21])[C@:66]89O[C@@H:62]9[C@@H:66](O)[C@@H:75]([C:143](=[CH2:112])[CH3:20])O%10', '47 56 H 19.76 -14.35 H 9.31 -7.55 C:38 23.46 -15.36 C:33 7.57 -7.96 C:36 24.68 -13.22 C:35 12.99 -5.76 C:34 14.44 -6.09 C:39 17.29 -10.38 C:40 16.05 -12.52 O 23.46 -11.10 O 18.53 -12.52 O 12.50 -9.41 Cl 8.80 -12.95 C:7 11.27 -12.95 C:20 17.29 -8.95 C:21 18.53 -9.68 C:29 18.53 -13.95 C:30 17.29 -13.22 C:10 8.80 -10.11 C:13 10.76 -6.73 N 13.86 -12.68 O 14.27 -7.86 O 21.00 -13.95 O 19.87 -10.50 C:37 23.46 -13.95 C:11 8.80 -8.68 C:6 10.04 -12.25 C:5 10.04 -10.83 C:2 14.70 -11.53 C:3 13.86 -10.38 C:4 11.27 -10.11 C:9 12.50 -12.25 C:8 12.50 -10.83 C:25 22.21 -11.81 C:26 22.21 -13.22 C:18 14.70 -9.21 C:19 16.05 -9.68 C:14 11.99 -7.44 C:24 21.00 -11.10 C:16 13.35 -7.08 C:28 19.76 -13.22 C:12 10.04 -7.96 C:31 17.29 -11.81 C:22 18.53 -11.10 C:32 16.05 -11.10 C:15 11.27 -8.68 C:23 19.76 -11.81 41 1 -2 42 2 -2 3 25 2 4 26 2 5 25 1 6 40 1 7 40 1 43 8 -1 45 9 -2 34 10 -1 44 11 -2 46 12 -2 13 27 1 14 27 1 14 32 2 15 16 1 15 37 1 16 44 1 17 18 1 17 41 1 18 43 1 19 26 1 19 28 1 20 38 1 20 42 1 21 29 1 21 32 1 36 22 -1 22 40 1 23 35 1 23 41 1 39 24 -2 47 24 -2 35 25 -1 26 42 1 27 28 2 28 31 1 29 30 2 29 45 1 30 33 1 30 36 1 31 33 2 31 46 1 32 33 1 34 35 1 34 39 1 36 37 1 37 45 1 38 40 -2 38 46 1 39 47 1 41 47 1 42 46 1 43 44 1 43 45 1 44 47 1', '47 56 H 19.76 -14.35 H 9.31 -7.55 C 23.46 -15.36 C 7.57 -7.96 C 24.68 -13.22 C 12.99 -5.76 C 14.44 -6.09 C 17.29 -10.38 C 16.05 -12.52 O 23.46 -11.10 O 18.53 -12.52 O 12.50 -9.41 Cl 8.80 -12.95 C 11.27 -12.95 C 17.29 -8.95 C 18.53 -9.68 C 18.53 -13.95 C 17.29 -13.22 C 8.80 -10.11 C 10.76 -6.73 N 13.86 -12.68 O 14.27 -7.86 O 21.00 -13.95 O 19.87 -10.50 C 23.46 -13.95 C 8.80 -8.68 C 10.04 -12.25 C 10.04 -10.83 C 14.70 -11.53 C 13.86 -10.38 C 11.27 -10.11 C 12.50 -12.25 C 12.50 -10.83 C 22.21 -11.81 C 22.21 -13.22 C 14.70 -9.21 C 16.05 -9.68 C 11.99 -7.44 C 21.00 -11.10 C 13.35 -7.08 C 19.76 -13.22 C 10.04 -7.96 C 17.29 -11.81 C 18.53 -11.10 C 16.05 -11.10 C 11.27 -8.68 C 19.76 -11.81 41 1 -2 42 2 -2 3 25 2 4 26 2 5 25 1 6 40 1 7 40 1 43 8 -1 45 9 -2 34 10 -1 44 11 -2 46 12 -2 13 27 1 14 27 1 14 32 2 15 16 1 15 37 1 16 44 1 17 18 1 17 41 1 18 43 1 19 26 1 19 28 1 20 38 1 20 42 1 21 29 1 21 32 1 36 22 -1 22 40 1 23 35 1 23 41 1 39 24 -2 47 24 -2 35 25 -1 26 42 1 27 28 2 28 31 1 29 30 2 29 45 1 30 33 1 30 36 1 31 33 2 31 46 1 32 33 1 34 35 1 34 39 1 36 37 1 37 45 1 38 40 -2 38 46 1 39 47 1 41 47 1 42 46 1 43 44 1 43 45 1 44 47 1', '47 56 H 19.76 -14.35 H 9.31 -7.55 C:112 23.46 -15.36 C:107 7.57 -7.96 C:20 24.68 -13.22 C:31 12.99 -5.76 C:20 14.44 -6.09 C:19 17.29 -10.38 C:21 16.05 -12.52 O 23.46 -11.10 O 18.53 -12.52 O 12.50 -9.41 Cl 8.80 -12.95 C:112 11.27 -12.95 C:19 17.29 -8.95 C:31 18.53 -9.68 C:29 18.53 -13.95 C:27 17.29 -13.22 C:35 8.80 -10.11 C:25 10.76 -6.73 N 13.86 -12.68 O 14.27 -7.86 O 21.00 -13.95 O 19.87 -10.50 C:143 23.46 -13.95 C:150 8.80 -8.68 C:125 10.04 -12.25 C:126 10.04 -10.83 C:154 14.70 -11.53 C:121 13.86 -10.38 C:133 11.27 -10.11 C:140 12.50 -12.25 C:122 12.50 -10.83 C:66 22.21 -11.81 C:75 22.21 -13.22 C:72 14.70 -9.21 C:59 16.05 -9.68 C:53 11.99 -7.44 C:62 21.00 -11.10 C:76 13.35 -7.08 C:72 19.76 -13.22 C:47 10.04 -7.96 C:44 17.29 -11.81 C:78 18.53 -11.10 C:50 16.05 -11.10 C:81 11.27 -8.68 C:66 19.76 -11.81 41 1 -2 42 2 -2 3 25 2 4 26 2 5 25 1 6 40 1 7 40 1 43 8 -1 45 9 -2 34 10 -1 44 11 -2 46 12 -2 13 27 1 14 27 1 14 32 2 15 16 1 15 37 1 16 44 1 17 18 1 17 41 1 18 43 1 19 26 1 19 28 1 20 38 1 20 42 1 21 29 1 21 32 1 36 22 -1 22 40 1 23 35 1 23 41 1 39 24 -2 47 24 -2 35 25 -1 26 42 1 27 28 2 28 31 1 29 30 2 29 45 1 30 33 1 30 36 1 31 33 2 31 46 1 32 33 1 34 35 1 34 39 1 36 37 1 37 45 1 38 40 -2 38 46 1 39 47 1 41 47 1 42 46 1 43 44 1 43 45 1 44 47 1', 'C37H43ClNO6', 632.868, 'A', 'ph61_979_1a', 1947, '', '', '1', 1, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(9914, 'Thomitrem A', '', 'Alkaloids', 'Indols', '', '[H][C@:28]79[CH2:29][CH2:30][C@:31]6([CH3:39])[C@:32]1([CH3:40])[C:19](=[CH:18][c:3]4[c:2]1[nH][c:9]5[cH:7][c:6](Cl)[c:5]3[CH2:10][C:11](=[CH2:33])[C@@:12]2([H])[CH2:13][C@H:14]([C:16]([CH3:35])([CH3:34])O)[C@@:15]2(O)[c:4]3[c:8]45)[CH2:20][CH2:21][C@@:22]6(O)[C@:23]78O[C@@H:24]8[C@@H:25](O)[C@@H:26]([C:37](=[CH2:38])[CH3:36])O9', '[H][C@]79CC[C@]6(C)[C@]1(C)C(=Cc4c1nc5cc(Cl)c3CC(=C)[C@@]2([H])C[C@H](C(C)(C)O)[C@@]2(O)c3c45)CC[C@@]6(O)[C@]78O[C@@H]8[C@@H](O)[C@@H](C(=C)C)O9', '[H][C@:72]79[CH2:29][CH2:27][C@:44]6([CH3:19])[C@:54]1([CH3:20])[C:147](=[CH:125][c:121]4[c:156]1[nH][c:141]5[cH:112][c:9999](Cl)[c:125]3[CH2:34][C:147](=[CH2:108])[C@@:52]2([H])[CH2:23][C@H:55]([C:73]([CH3:29])([CH3:28])O)[C@@:82]2(O)[c:137]3[c:122]45)[CH2:23][CH2:31][C@@:78]6(O)[C@:66]78O[C@@H:62]8[C@@H:66](O)[C@@H:75]([C:143](=[CH2:112])[CH3:20])O9', '47 55 H 19.78 -14.25 H 9.43 -7.66 C:38 23.50 -15.37 C:33 7.58 -7.97 C:36 24.72 -13.23 C:35 13.92 -5.76 C:34 14.27 -7.87 C:39 17.31 -10.39 C:40 16.08 -12.52 O 23.50 -11.10 O 14.76 -6.70 O 18.53 -12.52 O 12.52 -9.39 Cl 8.82 -12.96 C:18 14.72 -9.22 C:7 11.29 -12.96 C:20 17.31 -8.96 C:29 18.55 -13.95 C:30 17.31 -13.23 C:21 18.55 -9.67 C:10 8.82 -10.10 C:13 10.77 -6.73 N 13.88 -12.68 O 21.03 -13.95 O 19.82 -10.40 C:37 23.50 -13.95 C:11 8.82 -8.69 C:19 16.08 -9.67 C:6 10.06 -12.25 C:3 13.88 -10.39 C:5 10.06 -10.82 C:2 14.72 -11.53 C:4 11.29 -10.10 C:9 12.52 -12.25 C:8 12.52 -10.82 C:25 22.26 -11.80 C:26 22.26 -13.23 C:14 12.01 -7.45 C:24 21.03 -11.10 C:16 13.38 -7.09 C:28 19.78 -13.23 C:12 10.06 -7.97 C:31 17.31 -11.80 C:32 16.08 -11.10 C:22 18.55 -11.10 C:15 11.29 -8.69 C:23 19.78 -11.80 41 1 -2 42 2 -2 3 26 2 4 27 2 5 26 1 6 40 1 7 40 1 43 8 -1 44 9 -2 36 10 -1 11 40 1 45 12 -2 46 13 -2 14 29 1 15 28 2 15 30 1 16 29 1 16 34 2 17 20 1 17 28 1 18 19 1 18 41 1 19 43 1 20 45 1 21 27 1 21 31 1 22 38 1 22 42 1 23 32 1 23 34 1 24 37 1 24 41 1 39 25 -2 47 25 -2 37 26 -1 27 42 1 28 44 1 29 31 2 30 32 2 30 35 1 31 33 1 32 44 1 33 35 2 33 46 1 34 35 1 36 37 1 36 39 1 38 40 -2 38 46 1 39 47 1 41 47 1 42 46 1 43 44 1 43 45 1 45 47 1', '47 55 H 19.78 -14.25 H 9.43 -7.66 C 23.50 -15.37 C 7.58 -7.97 C 24.72 -13.23 C 13.92 -5.76 C 14.27 -7.87 C 17.31 -10.39 C 16.08 -12.52 O 23.50 -11.10 O 14.76 -6.70 O 18.53 -12.52 O 12.52 -9.39 Cl 8.82 -12.96 C 14.72 -9.22 C 11.29 -12.96 C 17.31 -8.96 C 18.55 -13.95 C 17.31 -13.23 C 18.55 -9.67 C 8.82 -10.10 C 10.77 -6.73 N 13.88 -12.68 O 21.03 -13.95 O 19.82 -10.40 C 23.50 -13.95 C 8.82 -8.69 C 16.08 -9.67 C 10.06 -12.25 C 13.88 -10.39 C 10.06 -10.82 C 14.72 -11.53 C 11.29 -10.10 C 12.52 -12.25 C 12.52 -10.82 C 22.26 -11.80 C 22.26 -13.23 C 12.01 -7.45 C 21.03 -11.10 C 13.38 -7.09 C 19.78 -13.23 C 10.06 -7.97 C 17.31 -11.80 C 16.08 -11.10 C 18.55 -11.10 C 11.29 -8.69 C 19.78 -11.80 41 1 -2 42 2 -2 3 26 2 4 27 2 5 26 1 6 40 1 7 40 1 43 8 -1 44 9 -2 36 10 -1 11 40 1 45 12 -2 46 13 -2 14 29 1 15 28 2 15 30 1 16 29 1 16 34 2 17 20 1 17 28 1 18 19 1 18 41 1 19 43 1 20 45 1 21 27 1 21 31 1 22 38 1 22 42 1 23 32 1 23 34 1 24 37 1 24 41 1 39 25 -2 47 25 -2 37 26 -1 27 42 1 28 44 1 29 31 2 30 32 2 30 35 1 31 33 1 32 44 1 33 35 2 33 46 1 34 35 1 36 37 1 36 39 1 38 40 -2 38 46 1 39 47 1 41 47 1 42 46 1 43 44 1 43 45 1 45 47 1', '47 55 H 19.78 -14.25 H 9.43 -7.66 C:112 23.50 -15.37 C:108 7.58 -7.97 C:20 24.72 -13.23 C:29 13.92 -5.76 C:28 14.27 -7.87 C:19 17.31 -10.39 C:20 16.08 -12.52 O 23.50 -11.10 O 14.76 -6.70 O 18.53 -12.52 O 12.52 -9.39 Cl 8.82 -12.96 C:125 14.72 -9.22 C:112 11.29 -12.96 C:23 17.31 -8.96 C:29 18.55 -13.95 C:27 17.31 -13.23 C:31 18.55 -9.67 C:34 8.82 -10.10 C:23 10.77 -6.73 N 13.88 -12.68 O 21.03 -13.95 O 19.82 -10.40 C:143 23.50 -13.95 C:147 8.82 -8.69 C:147 16.08 -9.67 C 10.06 -12.25 C:121 13.88 -10.39 C:125 10.06 -10.82 C:156 14.72 -11.53 C:137 11.29 -10.10 C:141 12.52 -12.25 C:122 12.52 -10.82 C:66 22.26 -11.80 C:75 22.26 -13.23 C:55 12.01 -7.45 C:62 21.03 -11.10 C:73 13.38 -7.09 C:72 19.78 -13.23 C:52 10.06 -7.97 C:44 17.31 -11.80 C:54 16.08 -11.10 C:78 18.55 -11.10 C:82 11.29 -8.69 C:66 19.78 -11.80 41 1 -2 42 2 -2 3 26 2 4 27 2 5 26 1 6 40 1 7 40 1 43 8 -1 44 9 -2 36 10 -1 11 40 1 45 12 -2 46 13 -2 14 29 1 15 28 2 15 30 1 16 29 1 16 34 2 17 20 1 17 28 1 18 19 1 18 41 1 19 43 1 20 45 1 21 27 1 21 31 1 22 38 1 22 42 1 23 32 1 23 34 1 24 37 1 24 41 1 39 25 -2 47 25 -2 37 26 -1 27 42 1 28 44 1 29 31 2 30 32 2 30 35 1 31 33 1 32 44 1 33 35 2 33 46 1 34 35 1 36 37 1 36 39 1 38 40 -2 38 46 1 39 47 1 41 47 1 42 46 1 43 44 1 43 45 1 45 47 1', 'C37H43ClNO6', 632.868, 'A', 'ph61_979_2a', 1947, '', '', '1', 1, NULL, NULL),
(9915, 'Thomitrem E', '', 'Alkaloids', 'Indols', '', '[H][C@:28]79[CH2:29][CH2:30][C@:31]6([CH3:39])[C@:32]1([CH3:40])[C:19](=[CH:18][c:3]4[c:2]1[nH][c:9]5[cH:7][cH:6][c:5]3[CH2:10][C:11](=[CH2:33])[C@@:12]2([H])[CH2:13][C@H:14]([C:16]([CH3:35])([CH3:34])O)[C@@:15]2(O)[c:4]3[c:8]45)[CH2:20][CH2:21][C@@:22]6(O)[C@:23]78O[C@@H:24]8[C@@H:25](O)[C@@H:26]([C:37](=[CH2:38])[CH3:36])O9', '[H][C@]79CC[C@]6(C)[C@]1(C)C(=Cc4c1nc5ccc3CC(=C)[C@@]2([H])C[C@H](C(C)(C)O)[C@@]2(O)c3c45)CC[C@@]6(O)[C@]78O[C@@H]8[C@@H](O)[C@@H](C(=C)C)O9', '[H][C@:72]79[CH2:29][CH2:27][C@:44]6([CH3:18])[C@:53]1([CH3:20])[C:146](=[CH:125][c:121]4[c:155]1[nH][c:141]5[cH:111][cH:121][c:127]3[CH2:38][C:148](=[CH2:107])[C@@:52]2([H])[CH2:23][C@H:54]([C:72]([CH3:29])([CH3:28])O)[C@@:9999]2(O)[c:134]3[c:120]45)[CH2:23][CH2:31][C@@:78]6(O)[C@:9999]78O[C@@H:62]8[C@@H:66](O)[C@@H:74]([C:143](=[CH2:111])[CH3:20])O9', '46 54 H 19.74 -14.26 H 9.38 -7.67 C:38 23.46 -15.38 C:33 7.53 -7.98 C:36 24.68 -13.24 C:35 13.83 -5.76 C:34 14.22 -7.88 C:39 17.27 -10.40 C:40 16.04 -12.53 O 23.46 -11.11 O 14.67 -6.70 O 18.51 -12.53 O 12.47 -9.40 C:18 14.67 -9.23 C:6 10.01 -12.26 C:7 11.24 -12.97 C:20 17.27 -8.97 C:29 18.51 -13.96 C:21 18.51 -9.68 C:30 17.27 -13.24 C:10 8.77 -10.11 C:13 10.72 -6.73 N 13.83 -12.69 O 20.99 -13.96 O 19.74 -10.41 C:37 23.46 -13.96 C:11 8.77 -8.70 C:19 16.04 -9.68 C:5 10.01 -10.83 C:3 13.83 -10.40 C:2 14.67 -11.54 C:4 11.24 -10.11 C:9 12.47 -12.26 C:8 12.47 -10.83 C:25 22.22 -11.81 C:26 22.22 -13.24 C:14 11.96 -7.46 C:24 20.99 -11.11 C:16 13.33 -7.10 C:28 19.74 -13.24 C:12 10.01 -7.98 C:31 17.27 -11.81 C:32 16.04 -11.11 C:22 18.51 -11.11 C:15 11.24 -8.70 C:23 19.74 -11.81 40 1 -2 41 2 -2 3 26 2 4 27 2 5 26 1 6 39 1 7 39 1 42 8 -1 43 9 -2 35 10 -1 11 39 1 44 12 -2 45 13 -2 14 28 2 14 30 1 15 16 1 15 29 2 16 33 2 17 19 1 17 28 1 18 20 1 18 40 1 19 44 1 20 42 1 21 27 1 21 29 1 22 37 1 22 41 1 23 31 1 23 33 1 24 36 1 24 40 1 38 25 -2 46 25 -2 36 26 -1 27 41 1 28 43 1 29 32 1 30 31 2 30 34 1 31 43 1 32 34 2 32 45 1 33 34 1 35 36 1 35 38 1 37 39 -2 37 45 1 38 46 1 40 46 1 41 45 1 42 43 1 42 44 1 44 46 1', '46 54 H 19.74 -14.26 H 9.38 -7.67 C 23.46 -15.38 C 7.53 -7.98 C 24.68 -13.24 C 13.83 -5.76 C 14.22 -7.88 C 17.27 -10.40 C 16.04 -12.53 O 23.46 -11.11 O 14.67 -6.70 O 18.51 -12.53 O 12.47 -9.40 C 14.67 -9.23 C 10.01 -12.26 C 11.24 -12.97 C 17.27 -8.97 C 18.51 -13.96 C 18.51 -9.68 C 17.27 -13.24 C 8.77 -10.11 C 10.72 -6.73 N 13.83 -12.69 O 20.99 -13.96 O 19.74 -10.41 C 23.46 -13.96 C 8.77 -8.70 C 16.04 -9.68 C 10.01 -10.83 C 13.83 -10.40 C 14.67 -11.54 C 11.24 -10.11 C 12.47 -12.26 C 12.47 -10.83 C 22.22 -11.81 C 22.22 -13.24 C 11.96 -7.46 C 20.99 -11.11 C 13.33 -7.10 C 19.74 -13.24 C 10.01 -7.98 C 17.27 -11.81 C 16.04 -11.11 C 18.51 -11.11 C 11.24 -8.70 C 19.74 -11.81 40 1 -2 41 2 -2 3 26 2 4 27 2 5 26 1 6 39 1 7 39 1 42 8 -1 43 9 -2 35 10 -1 11 39 1 44 12 -2 45 13 -2 14 28 2 14 30 1 15 16 1 15 29 2 16 33 2 17 19 1 17 28 1 18 20 1 18 40 1 19 44 1 20 42 1 21 27 1 21 29 1 22 37 1 22 41 1 23 31 1 23 33 1 24 36 1 24 40 1 38 25 -2 46 25 -2 36 26 -1 27 41 1 28 43 1 29 32 1 30 31 2 30 34 1 31 43 1 32 34 2 32 45 1 33 34 1 35 36 1 35 38 1 37 39 -2 37 45 1 38 46 1 40 46 1 41 45 1 42 43 1 42 44 1 44 46 1', '46 54 H 19.74 -14.26 H 9.38 -7.67 C:111 23.46 -15.38 C:107 7.53 -7.98 C:20 24.68 -13.24 C:29 13.83 -5.76 C:28 14.22 -7.88 C:18 17.27 -10.40 C:20 16.04 -12.53 O 23.46 -11.11 O 14.67 -6.70 O 18.51 -12.53 O 12.47 -9.40 C:125 14.67 -9.23 C:121 10.01 -12.26 C:111 11.24 -12.97 C:23 17.27 -8.97 C:29 18.51 -13.96 C:31 18.51 -9.68 C:27 17.27 -13.24 C:38 8.77 -10.11 C:23 10.72 -6.73 N 13.83 -12.69 O 20.99 -13.96 O 19.74 -10.41 C:143 23.46 -13.96 C:148 8.77 -8.70 C:146 16.04 -9.68 C:127 10.01 -10.83 C:121 13.83 -10.40 C:155 14.67 -11.54 C:134 11.24 -10.11 C:141 12.47 -12.26 C:120 12.47 -10.83 C:66 22.22 -11.81 C:74 22.22 -13.24 C:54 11.96 -7.46 C:62 20.99 -11.11 C:72 13.33 -7.10 C:72 19.74 -13.24 C:52 10.01 -7.98 C:44 17.27 -11.81 C:53 16.04 -11.11 C:78 18.51 -11.11 C 11.24 -8.70 C 19.74 -11.81 40 1 -2 41 2 -2 3 26 2 4 27 2 5 26 1 6 39 1 7 39 1 42 8 -1 43 9 -2 35 10 -1 11 39 1 44 12 -2 45 13 -2 14 28 2 14 30 1 15 16 1 15 29 2 16 33 2 17 19 1 17 28 1 18 20 1 18 40 1 19 44 1 20 42 1 21 27 1 21 29 1 22 37 1 22 41 1 23 31 1 23 33 1 24 36 1 24 40 1 38 25 -2 46 25 -2 36 26 -1 27 41 1 28 43 1 29 32 1 30 31 2 30 34 1 31 43 1 32 34 2 32 45 1 33 34 1 35 36 1 35 38 1 37 39 -2 37 45 1 38 46 1 40 46 1 41 45 1 42 43 1 42 44 1 44 46 1', 'C37H44NO6', 598.415, 'A', 'ph61_979_2b', 1947, '', '', '1', 1, NULL, NULL),
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(9918, '', '3,4-Dimethoxy-6-styryl-pyran-2-one', 'Pyranes', 'Pyrones', '', '[CH3:4001]O[c:4]2[cH:5][c:6]([CH:7]=[CH:8][c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)o[c:2](=O)[c:3]2O[CH3:3001]', 'COc2cc(C=Cc1ccccc1)oc(=O)c2OC', '[CH3:57]O[c:159]2[cH:98][c:155]([CH:118]=[CH:135][c:135]1[cH:127][cH:129][cH:129][cH:129][cH:127]1)o[c:161](=O)[c:128]2O[CH3:60]', '19 20 C:4001 18.00 -3.50 C:3001 20.43 -6.30 O 19.21 -8.40 C:8 14.35 -9.80 C:7 14.35 -8.40 C:104 10.72 -11.90 C:105 11.93 -12.60 C:103 10.72 -10.50 C:106 13.14 -11.90 C:102 11.93 -9.80 C:5 15.58 -6.30 O 16.79 -4.20 O 19.21 -5.60 O 16.79 -8.40 C:101 13.14 -10.50 C:6 15.58 -7.70 C:4 16.79 -5.60 C:3 18.00 -6.30 C:2 18.00 -7.70 1 12 1 2 13 1 3 19 2 4 5 2 4 15 1 5 16 1 6 7 1 6 8 2 7 9 2 8 10 1 9 15 1 10 15 2 11 16 2 11 17 1 12 17 1 13 18 1 14 16 1 14 19 1 17 18 2 18 19 1', '19 20 C 18.00 -3.50 C 20.43 -6.30 O 19.21 -8.40 C 14.35 -9.80 C 14.35 -8.40 C 10.72 -11.90 C 11.93 -12.60 C 10.72 -10.50 C 13.14 -11.90 C 11.93 -9.80 C 15.58 -6.30 O 16.79 -4.20 O 19.21 -5.60 O 16.79 -8.40 C 13.14 -10.50 C 15.58 -7.70 C 16.79 -5.60 C 18.00 -6.30 C 18.00 -7.70 1 12 1 2 13 1 3 19 2 4 5 2 4 15 1 5 16 1 6 7 1 6 8 2 7 9 2 8 10 1 9 15 1 10 15 2 11 16 2 11 17 1 12 17 1 13 18 1 14 16 1 14 19 1 17 18 2 18 19 1', '19 20 C:57 18.00 -3.50 C:60 20.43 -6.30 O 19.21 -8.40 C:135 14.35 -9.80 C:118 14.35 -8.40 C:129 10.72 -11.90 C:129 11.93 -12.60 C:129 10.72 -10.50 C:127 13.14 -11.90 C:127 11.93 -9.80 C:98 15.58 -6.30 O 16.79 -4.20 O 19.21 -5.60 O 16.79 -8.40 C:135 13.14 -10.50 C:155 15.58 -7.70 C:159 16.79 -5.60 C:128 18.00 -6.30 C:161 18.00 -7.70 1 12 1 2 13 1 3 19 2 4 5 2 4 15 1 5 16 1 6 7 1 6 8 2 7 9 2 8 10 1 9 15 1 10 15 2 11 16 2 11 17 1 12 17 1 13 18 1 14 16 1 14 19 1 17 18 2 18 19 1', 'C15H14O4', 258.158, 'C', 'ph61_991_1', 1067, '', '', '1', 1, NULL, NULL),
(9919, '', '2-Methoxy-4-oxo-6-phenyl-hexa-2,5-dienoic acid methyl ester', 'Pyranes', 'Pyrones', '', '[CH3:1001]O[C:1](=O)[C:2](=[CH:3][C:4](=O)[CH:5]=[CH:6][c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)O[CH3:2001]', 'COC(=O)C(=CC(=O)C=Cc1ccccc1)OC', '[CH3:53]O[C:164](=O)[C:162](=[CH:101][C:187](=O)[CH:127]=[CH:143][c:134]1[cH:128][cH:129][cH:130][cH:129][cH:128]1)O[CH3:57]', '18 18 C:1001 19.83 -8.38 C:2001 18.61 -3.49 O 17.40 -8.40 O 19.82 -5.59 C:5 14.98 -8.40 C:6 14.98 -9.80 C:3 16.20 -6.29 C:104 11.34 -11.90 C:105 12.55 -12.60 C:103 11.34 -10.50 C:106 13.77 -11.90 C:102 12.55 -9.80 O 18.61 -7.69 O 17.40 -4.19 C:4 16.20 -7.69 C:1 18.61 -6.29 C:2 17.40 -5.59 C:101 13.77 -10.50 1 13 1 2 14 1 3 15 2 4 16 2 5 6 2 5 15 1 6 18 1 7 15 1 7 17 2 8 9 1 8 10 2 9 11 2 10 12 1 11 18 1 12 18 2 13 16 1 14 17 1 16 17 1', '18 18 C 19.83 -8.38 C 18.61 -3.49 O 17.40 -8.40 O 19.82 -5.59 C 14.98 -8.40 C 14.98 -9.80 C 16.20 -6.29 C 11.34 -11.90 C 12.55 -12.60 C 11.34 -10.50 C 13.77 -11.90 C 12.55 -9.80 O 18.61 -7.69 O 17.40 -4.19 C 16.20 -7.69 C 18.61 -6.29 C 17.40 -5.59 C 13.77 -10.50 1 13 1 2 14 1 3 15 2 4 16 2 5 6 2 5 15 1 6 18 1 7 15 1 7 17 2 8 9 1 8 10 2 9 11 2 10 12 1 11 18 1 12 18 2 13 16 1 14 17 1 16 17 1', '18 18 C:53 19.83 -8.38 C:57 18.61 -3.49 O 17.40 -8.40 O 19.82 -5.59 C:127 14.98 -8.40 C:143 14.98 -9.80 C:101 16.20 -6.29 C:130 11.34 -11.90 C:129 12.55 -12.60 C:129 11.34 -10.50 C:128 13.77 -11.90 C:128 12.55 -9.80 O 18.61 -7.69 O 17.40 -4.19 C:187 16.20 -7.69 C:164 18.61 -6.29 C:162 17.40 -5.59 C:134 13.77 -10.50 1 13 1 2 14 1 3 15 2 4 16 2 5 6 2 5 15 1 6 18 1 7 15 1 7 17 2 8 9 1 8 10 2 9 11 2 10 12 1 11 18 1 12 18 2 13 16 1 14 17 1 16 17 1', 'C14H14O4', 246.147, 'C', 'ph61_991_2', 1067, '', '', '1', 1, NULL, NULL),
(9920, 'Miliusate', '9-Acetoxy-1-[(1E)-2,6-dimethyl-hepta-1,5-dienyl]-3,6-dioxo-2-oxa-spiro[4.5]dec-7-ene', 'Miscellanea', '', '', '[CH3:107][C:106]([CH3:108])=[CH:105][CH2:104][CH2:103][C:102]([CH3:109])=[CH:101][CH:1]1O[C:3](=O)[CH2:4][C:5]12[CH2:10][CH:9](O[C:9001]([CH3:9002])=O)[CH:8]=[CH:7][C:6]2=O', 'CC(C)=CCCC(C)=CC1OC(=O)CC12CC(OC(C)=O)C=CC2=O', '[CH3:26][C:132]([CH3:18])=[CH:123][CH2:26][CH2:40][C:145]([CH3:17])=[CH:119][CH:81]1O[C:175](=O)[CH2:37][C:52]12[CH2:37][CH:65](O[C:170]([CH3:21])=O)[CH:144]=[CH:131][C:195]2=O', '25 26 C:108 21.01 -10.19 C:107 22.22 -8.09 C:9002 8.88 -5.99 C:109 16.16 -10.19 O 10.10 -3.89 O 14.90 -12.22 O 11.31 -11.59 C:7 10.10 -9.49 C:8 10.10 -8.09 C:105 19.80 -8.09 C:101 14.95 -8.09 C:104 18.58 -8.79 C:103 17.37 -8.09 C:4 12.80 -10.86 C:10 12.52 -8.09 O 11.31 -5.99 O 14.77 -9.73 C:106 21.01 -8.79 C:9001 10.10 -5.29 C:102 16.16 -8.79 C:3 14.20 -11.01 C:6 11.31 -10.19 C:9 11.31 -7.39 C:1 13.73 -8.79 C:5 12.52 -9.49 1 18 1 2 18 1 3 19 1 4 20 1 5 19 2 6 21 2 7 22 2 8 9 2 8 22 1 9 23 1 10 12 1 10 18 2 11 20 2 11 24 1 12 13 1 13 20 1 14 21 1 14 25 1 15 23 1 15 25 1 16 19 1 16 23 1 17 21 1 17 24 1 22 25 1 24 25 1', '25 26 C 21.01 -10.19 C 22.22 -8.09 C 8.88 -5.99 C 16.16 -10.19 O 10.10 -3.89 O 14.90 -12.22 O 11.31 -11.59 C 10.10 -9.49 C 10.10 -8.09 C 19.80 -8.09 C 14.95 -8.09 C 18.58 -8.79 C 17.37 -8.09 C 12.80 -10.86 C 12.52 -8.09 O 11.31 -5.99 O 14.77 -9.73 C 21.01 -8.79 C 10.10 -5.29 C 16.16 -8.79 C 14.20 -11.01 C 11.31 -10.19 C 11.31 -7.39 C 13.73 -8.79 C 12.52 -9.49 1 18 1 2 18 1 3 19 1 4 20 1 5 19 2 6 21 2 7 22 2 8 9 2 8 22 1 9 23 1 10 12 1 10 18 2 11 20 2 11 24 1 12 13 1 13 20 1 14 21 1 14 25 1 15 23 1 15 25 1 16 19 1 16 23 1 17 21 1 17 24 1 22 25 1 24 25 1', '25 26 C:18 21.01 -10.19 C:26 22.22 -8.09 C:21 8.88 -5.99 C:17 16.16 -10.19 O 10.10 -3.89 O 14.90 -12.22 O 11.31 -11.59 C:131 10.10 -9.49 C:144 10.10 -8.09 C:123 19.80 -8.09 C:119 14.95 -8.09 C:26 18.58 -8.79 C:40 17.37 -8.09 C:37 12.80 -10.86 C:37 12.52 -8.09 O 11.31 -5.99 O 14.77 -9.73 C:132 21.01 -8.79 C:170 10.10 -5.29 C:145 16.16 -8.79 C:175 14.20 -11.01 C:195 11.31 -10.19 C:65 11.31 -7.39 C:81 13.73 -8.79 C:52 12.52 -9.49 1 18 1 2 18 1 3 19 1 4 20 1 5 19 2 6 21 2 7 22 2 8 9 2 8 22 1 9 23 1 10 12 1 10 18 2 11 20 2 11 24 1 12 13 1 13 20 1 14 21 1 14 25 1 15 23 1 15 25 1 16 19 1 16 23 1 17 21 1 17 24 1 22 25 1 24 25 1', 'C20H26O5', 346.211, 'C', 'ph61_991_3', 1067, '', '', '1', 1, NULL, NULL),
(9921, '', '5-Hydroxy-7,8-dimethoxyflavanone', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH3:7001]O[c:7]3[cH:6][c:5](O)[c:10]2[C:4](=O)[CH2:3][C@@H:2]([c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)O[c:9]2[c:8]3O[CH3:8001]', 'COc3cc(O)c2C(=O)C[C@@H](c1ccccc1)Oc2c3OC', '[CH3:56]O[c:162]3[cH:93][c:160](O)[c:103]2[C:196](=O)[CH2:43][C@@H:79]([c:139]1[cH:126][cH:129][cH:129][cH:129][cH:126]1)O[c:154]2[c:130]3O[CH3:61]', '22 24 C:7001 11.28 -8.12 C:8001 14.92 -7.43 O 16.14 -13.72 O 13.72 -13.72 C:104 20.99 -8.12 C:103 19.78 -7.42 C:105 20.99 -9.52 C:102 18.57 -8.12 C:106 19.78 -10.22 C:6 12.49 -11.62 C:3 17.35 -11.62 O 11.28 -9.52 O 13.71 -8.12 O 16.14 -9.52 C:4 16.14 -12.32 C:5 13.71 -12.32 C:101 18.57 -9.52 C:7 12.49 -10.22 C:8 13.72 -9.52 C:9 14.92 -10.22 C:10 14.92 -11.62 C:2 17.35 -10.22 1 12 1 2 13 1 3 15 2 4 16 1 5 6 1 5 7 2 6 8 2 7 9 1 8 17 1 9 17 2 10 16 1 10 18 2 11 15 1 11 22 1 12 18 1 13 19 1 14 20 1 14 22 1 15 21 1 16 21 2 22 17 -2 18 19 1 19 20 2 20 21 1', '22 24 C 11.28 -8.12 C 14.92 -7.43 O 16.14 -13.72 O 13.72 -13.72 C 20.99 -8.12 C 19.78 -7.42 C 20.99 -9.52 C 18.57 -8.12 C 19.78 -10.22 C 12.49 -11.62 C 17.35 -11.62 O 11.28 -9.52 O 13.71 -8.12 O 16.14 -9.52 C 16.14 -12.32 C 13.71 -12.32 C 18.57 -9.52 C 12.49 -10.22 C 13.72 -9.52 C 14.92 -10.22 C 14.92 -11.62 C 17.35 -10.22 1 12 1 2 13 1 3 15 2 4 16 1 5 6 1 5 7 2 6 8 2 7 9 1 8 17 1 9 17 2 10 16 1 10 18 2 11 15 1 11 22 1 12 18 1 13 19 1 14 20 1 14 22 1 15 21 1 16 21 2 22 17 -2 18 19 1 19 20 2 20 21 1', '22 24 C:56 11.28 -8.12 C:61 14.92 -7.43 O 16.14 -13.72 O 13.72 -13.72 C:129 20.99 -8.12 C:129 19.78 -7.42 C:129 20.99 -9.52 C:126 18.57 -8.12 C:126 19.78 -10.22 C:93 12.49 -11.62 C:43 17.35 -11.62 O 11.28 -9.52 O 13.71 -8.12 O 16.14 -9.52 C:196 16.14 -12.32 C:160 13.71 -12.32 C:139 18.57 -9.52 C:162 12.49 -10.22 C:130 13.72 -9.52 C:154 14.92 -10.22 C:103 14.92 -11.62 C:79 17.35 -10.22 1 12 1 2 13 1 3 15 2 4 16 1 5 6 1 5 7 2 6 8 2 7 9 1 8 17 1 9 17 2 10 16 1 10 18 2 11 15 1 11 22 1 12 18 1 13 19 1 14 20 1 14 22 1 15 21 1 16 21 2 22 17 -2 18 19 1 19 20 2 20 21 1', 'C17H16O5', 300.179, 'C', 'ph61_991_6', 1067, '', '', '1', 1, NULL, NULL),
(9922, 'Onysilin', '5-Hydroxy-6,7-dimethoxy?avanone', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH3:7001]O[c:7]3[cH:8][c:9]2O[C@H:2]([c:101]1[cH:106][cH:105][cH:104][cH:103][cH:102]1)[CH2:3][C:4](=O)[c:10]2[c:5](O)[c:6]3O[CH3:6001]', 'COc3cc2O[C@H](c1ccccc1)CC(=O)c2c(O)c3OC', '[CH3:56]O[c:161]3[cH:92][c:159]2O[C@H:79]([c:138]1[cH:126][cH:129][cH:129][cH:129][cH:126]1)[CH2:43][C:196](=O)[c:103]2[c:155](O)[c:131]3O[CH3:61]', '22 24 C:7001 11.88 -8.12 C:6001 10.67 -11.61 O 16.75 -13.71 O 14.33 -13.71 C:104 21.60 -8.12 C:105 21.60 -9.52 C:103 20.39 -7.42 C:106 20.39 -10.22 C:102 19.18 -8.12 C:8 14.33 -9.52 C:3 17.96 -11.62 O 11.89 -9.52 O 11.88 -12.31 O 16.75 -9.52 C:4 16.75 -12.32 C:101 19.18 -9.52 C:7 13.10 -10.22 C:9 15.53 -10.22 C:5 14.33 -12.32 C:6 13.10 -11.62 C:10 15.53 -11.62 C:2 17.96 -10.22 1 12 1 2 13 1 3 15 2 4 19 1 5 6 2 5 7 1 6 8 1 7 9 2 8 16 2 9 16 1 10 17 1 10 18 2 11 15 1 11 22 1 12 17 1 13 20 1 14 18 1 14 22 1 15 21 1 22 16 -2 17 20 2 18 21 1 19 20 1 19 21 2', '22 24 C 11.88 -8.12 C 10.67 -11.61 O 16.75 -13.71 O 14.33 -13.71 C 21.60 -8.12 C 21.60 -9.52 C 20.39 -7.42 C 20.39 -10.22 C 19.18 -8.12 C 14.33 -9.52 C 17.96 -11.62 O 11.89 -9.52 O 11.88 -12.31 O 16.75 -9.52 C 16.75 -12.32 C 19.18 -9.52 C 13.10 -10.22 C 15.53 -10.22 C 14.33 -12.32 C 13.10 -11.62 C 15.53 -11.62 C 17.96 -10.22 1 12 1 2 13 1 3 15 2 4 19 1 5 6 2 5 7 1 6 8 1 7 9 2 8 16 2 9 16 1 10 17 1 10 18 2 11 15 1 11 22 1 12 17 1 13 20 1 14 18 1 14 22 1 15 21 1 22 16 -2 17 20 2 18 21 1 19 20 1 19 21 2', '22 24 C:56 11.88 -8.12 C:61 10.67 -11.61 O 16.75 -13.71 O 14.33 -13.71 C:129 21.60 -8.12 C:129 21.60 -9.52 C:129 20.39 -7.42 C:126 20.39 -10.22 C:126 19.18 -8.12 C:92 14.33 -9.52 C:43 17.96 -11.62 O 11.89 -9.52 O 11.88 -12.31 O 16.75 -9.52 C:196 16.75 -12.32 C:138 19.18 -9.52 C:161 13.10 -10.22 C:159 15.53 -10.22 C:155 14.33 -12.32 C:131 13.10 -11.62 C:103 15.53 -11.62 C:79 17.96 -10.22 1 12 1 2 13 1 3 15 2 4 19 1 5 6 2 5 7 1 6 8 1 7 9 2 8 16 2 9 16 1 10 17 1 10 18 2 11 15 1 11 22 1 12 17 1 13 20 1 14 18 1 14 22 1 15 21 1 22 16 -2 17 20 2 18 21 1 19 20 1 19 21 2', 'C17H16O5', 300.179, 'C', 'ph61_991_7', 1067, '', '', '1', 1, NULL, NULL),
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