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
(10086, '', '9-Bromo-5-hydroxy-2,2-dimethyl-6-(2-methylbutanoyl)-1O-propyl-2H,8H-benzo[1,2-b:3,4-b&apos;]dipyran-8-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]2[c:3](Br)[c:2](=O)o[c:9]3[c:8]([C:8001](=O)[CH:8002]([CH3:8005])[CH2:8003][CH3:8004])[c:7](O)[c:6]1[CH:6001]=[CH:6002][C:6003]([CH3:6004])([CH3:6005])O[c:5]1[c:10]23', 'CCCc2c(Br)c(=O)oc3c(C(=O)C(C)CC)c(O)c1C=CC(C)(C)Oc1c23', '[CH3:14][CH2:22][CH2:38][c:156]2[c:109](Br)[c:155](=O)o[c:155]3[c:107]([C:210](=O)[CH:47]([CH3:16])[CH2:27][CH3:12])[c:163](O)[c:104]1[CH:116]=[CH:127][C:80]([CH3:28])([CH3:28])O[c:156]1[c:103]23', '28 30 C:103 18.52 -15.84 C:8004 17.31 -5.34 C:8005 17.31 -8.15 C:6004 12.70 -15.44 C:6005 14.68 -15.44 O 13.69 -7.43 O 19.74 -9.55 O 12.48 -9.55 Br 19.74 -12.36 C:6001 12.48 -12.36 C:6002 12.48 -13.76 C:102 18.52 -14.45 C:8003 16.10 -6.04 C:101 17.31 -13.76 O 14.90 -13.76 O 17.31 -9.55 C:8001 14.90 -8.15 C:7 13.69 -10.25 C:3 18.52 -11.64 C:6 13.69 -11.64 C:4 17.31 -12.36 C:5 14.90 -12.36 C:8 14.90 -9.55 C:2 18.52 -10.25 C:9 16.10 -10.25 C:10 16.10 -11.64 C:8002 16.10 -7.43 C:6003 13.69 -14.45 1 12 1 2 13 1 3 27 1 4 28 1 5 28 1 6 17 2 7 24 2 8 18 1 9 19 1 10 11 2 10 20 1 11 28 1 12 14 1 13 27 1 14 21 1 15 22 1 15 28 1 16 24 1 16 25 1 17 23 1 17 27 1 18 20 1 18 23 2 19 21 2 19 24 1 20 22 2 21 26 1 22 26 1 23 25 1 25 26 2', '28 30 C 18.52 -15.84 C 17.31 -5.34 C 17.31 -8.15 C 12.70 -15.44 C 14.68 -15.44 O 13.69 -7.43 O 19.74 -9.55 O 12.48 -9.55 Br 19.74 -12.36 C 12.48 -12.36 C 12.48 -13.76 C 18.52 -14.45 C 16.10 -6.04 C 17.31 -13.76 O 14.90 -13.76 O 17.31 -9.55 C 14.90 -8.15 C 13.69 -10.25 C 18.52 -11.64 C 13.69 -11.64 C 17.31 -12.36 C 14.90 -12.36 C 14.90 -9.55 C 18.52 -10.25 C 16.10 -10.25 C 16.10 -11.64 C 16.10 -7.43 C 13.69 -14.45 1 12 1 2 13 1 3 27 1 4 28 1 5 28 1 6 17 2 7 24 2 8 18 1 9 19 1 10 11 2 10 20 1 11 28 1 12 14 1 13 27 1 14 21 1 15 22 1 15 28 1 16 24 1 16 25 1 17 23 1 17 27 1 18 20 1 18 23 2 19 21 2 19 24 1 20 22 2 21 26 1 22 26 1 23 25 1 25 26 2', '28 30 C:14 18.52 -15.84 C:12 17.31 -5.34 C:16 17.31 -8.15 C:28 12.70 -15.44 C:28 14.68 -15.44 O 13.69 -7.43 O 19.74 -9.55 O 12.48 -9.55 Br 19.74 -12.36 C:116 12.48 -12.36 C:127 12.48 -13.76 C:22 18.52 -14.45 C:27 16.10 -6.04 C:38 17.31 -13.76 O 14.90 -13.76 O 17.31 -9.55 C:210 14.90 -8.15 C:163 13.69 -10.25 C:109 18.52 -11.64 C:104 13.69 -11.64 C:156 17.31 -12.36 C:156 14.90 -12.36 C:107 14.90 -9.55 C:155 18.52 -10.25 C:155 16.10 -10.25 C:103 16.10 -11.64 C:47 16.10 -7.43 C:80 13.69 -14.45 1 12 1 2 13 1 3 27 1 4 28 1 5 28 1 6 17 2 7 24 2 8 18 1 9 19 1 10 11 2 10 20 1 11 28 1 12 14 1 13 27 1 14 21 1 15 22 1 15 28 1 16 24 1 16 25 1 17 23 1 17 27 1 18 20 1 18 23 2 19 21 2 19 24 1 20 22 2 21 26 1 22 26 1 23 25 1 25 26 2', 'C22H25BrO5', 449.136, 'C', 'jcpk95_3135_70', 2606, '', '', '1', 1, NULL, NULL),
(10087, '', '5-Methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]-10-propyl-3,4-dihydro-2H,8H-benzo[1,2-b:3,4-b&apos;]dipyran-8-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:8004][CH:8003]=[C:8002]([CH3:8005])[C:8001](=O)[c:8]2[c:7](O[CH3:7001])[c:6]1[CH2:6001][CH2:6002][C:6003]([CH3:6004])([CH3:6005])O[c:5]1[c:10]3[c:4]([CH2:101][CH2:102][CH3:103])[cH:3][c:2](=O)o[c:9]23', 'CC=C(C)C(=O)c2c(OC)c1CCC(C)(C)Oc1c3c(CCC)cc(=O)oc23', '[CH3:15][CH:144]=[C:140]([CH3:11])[C:195](=O)[c:114]2[c:157](O[CH3:61])[c:110]1[CH2:17][CH2:31][C:76]([CH3:27])([CH3:27])O[c:153]1[c:106]3[c:158]([CH2:39][CH2:23][CH3:14])[cH:112][c:160](=O)o[c:151]23', '28 30 C:8004 17.33 -5.35 C:103 18.54 -15.85 C:7001 12.49 -8.15 C:8005 17.33 -8.15 C:6004 12.71 -15.45 C:6005 14.71 -15.45 O 13.71 -7.42 O 19.75 -9.56 C:8003 16.13 -6.04 C:3 18.54 -11.65 C:102 18.54 -14.46 C:101 17.33 -13.76 C:6001 12.49 -12.37 C:6002 12.49 -13.76 O 12.49 -9.56 O 14.93 -13.76 O 17.33 -9.56 C:8002 16.13 -7.42 C:8001 14.93 -8.15 C:4 17.33 -12.37 C:6 13.71 -11.65 C:7 13.71 -10.26 C:5 14.93 -12.37 C:8 14.93 -9.56 C:2 18.54 -10.26 C:9 16.13 -10.26 C:10 16.13 -11.65 C:6003 13.71 -14.46 1 9 1 2 11 1 3 15 1 4 18 1 5 28 1 6 28 1 7 19 2 8 25 2 9 18 2 10 20 2 10 25 1 11 12 1 12 20 1 13 14 1 13 21 1 14 28 1 15 22 1 16 23 1 16 28 1 17 25 1 17 26 1 18 19 1 19 24 1 20 27 1 21 22 1 21 23 2 22 24 2 23 27 1 24 26 1 26 27 2', '28 30 C 17.33 -5.35 C 18.54 -15.85 C 12.49 -8.15 C 17.33 -8.15 C 12.71 -15.45 C 14.71 -15.45 O 13.71 -7.42 O 19.75 -9.56 C 16.13 -6.04 C 18.54 -11.65 C 18.54 -14.46 C 17.33 -13.76 C 12.49 -12.37 C 12.49 -13.76 O 12.49 -9.56 O 14.93 -13.76 O 17.33 -9.56 C 16.13 -7.42 C 14.93 -8.15 C 17.33 -12.37 C 13.71 -11.65 C 13.71 -10.26 C 14.93 -12.37 C 14.93 -9.56 C 18.54 -10.26 C 16.13 -10.26 C 16.13 -11.65 C 13.71 -14.46 1 9 1 2 11 1 3 15 1 4 18 1 5 28 1 6 28 1 7 19 2 8 25 2 9 18 2 10 20 2 10 25 1 11 12 1 12 20 1 13 14 1 13 21 1 14 28 1 15 22 1 16 23 1 16 28 1 17 25 1 17 26 1 18 19 1 19 24 1 20 27 1 21 22 1 21 23 2 22 24 2 23 27 1 24 26 1 26 27 2', '28 30 C:15 17.33 -5.35 C:14 18.54 -15.85 C:61 12.49 -8.15 C:11 17.33 -8.15 C:27 12.71 -15.45 C:27 14.71 -15.45 O 13.71 -7.42 O 19.75 -9.56 C:144 16.13 -6.04 C:112 18.54 -11.65 C:23 18.54 -14.46 C:39 17.33 -13.76 C:17 12.49 -12.37 C:31 12.49 -13.76 O 12.49 -9.56 O 14.93 -13.76 O 17.33 -9.56 C:140 16.13 -7.42 C:195 14.93 -8.15 C:158 17.33 -12.37 C:110 13.71 -11.65 C:157 13.71 -10.26 C:153 14.93 -12.37 C:114 14.93 -9.56 C:160 18.54 -10.26 C:151 16.13 -10.26 C:106 16.13 -11.65 C:76 13.71 -14.46 1 9 1 2 11 1 3 15 1 4 18 1 5 28 1 6 28 1 7 19 2 8 25 2 9 18 2 10 20 2 10 25 1 11 12 1 12 20 1 13 14 1 13 21 1 14 28 1 15 22 1 16 23 1 16 28 1 17 25 1 17 26 1 18 19 1 19 24 1 20 27 1 21 22 1 21 23 2 22 24 2 23 27 1 24 26 1 26 27 2', 'C23H28O5', 384.243, 'C', 'jcpk95_3135_71', 2606, '', '', '1', 1, NULL, NULL),
(10088, '', '6-(3-Bromo-2-methylbutanoyl)-5-hydroxy-2,2-dimethyl-10-propyl-2H,8H-benzo[1,2-b:3,4-b&apos;]dipyran-8-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]2[cH:3][c:2](=O)o[c:9]3[c:8]([C:8001](=O)[CH:8002]([CH3:8005])[CH:8003]([CH3:8004])Br)[c:7](O)[c:6]1[CH:6001]=[CH:6002][C:6003]([CH3:6004])([CH3:6005])O[c:5]1[c:10]23', 'CCCc2cc(=O)oc3c(C(=O)C(C)C(C)Br)c(O)c1C=CC(C)(C)Oc1c23', '[CH3:14][CH2:23][CH2:39][c:158]2[cH:111][c:159](=O)o[c:157]3[c:106]([C:207](=O)[CH:54]([CH3:16])[CH:51]([CH3:23])Br)[c:163](O)[c:104]1[CH:116]=[CH:126][C:80]([CH3:28])([CH3:28])O[c:157]1[c:103]23', '28 30 C:103 18.55 -15.86 C:8004 17.34 -5.36 C:8005 17.34 -8.15 C:6004 12.72 -15.46 C:6005 14.71 -15.46 O 13.71 -7.43 O 19.77 -9.56 O 12.50 -9.56 Br 14.93 -5.36 C:6001 12.50 -12.37 C:6002 12.50 -13.77 C:3 18.55 -11.65 C:102 18.55 -14.47 C:101 17.34 -13.77 O 14.93 -13.77 O 17.34 -9.56 C:8001 14.93 -8.15 C:7 13.71 -10.26 C:4 17.34 -12.37 C:6 13.71 -11.65 C:5 14.93 -12.37 C:8 14.93 -9.56 C:2 18.55 -10.26 C:9 16.13 -10.26 C:10 16.13 -11.65 C:8003 16.13 -6.05 C:8002 16.13 -7.43 C:6003 13.71 -14.47 1 13 1 2 26 1 3 27 1 4 28 1 5 28 1 6 17 2 7 23 2 8 18 1 9 26 1 10 11 2 10 20 1 11 28 1 12 19 2 12 23 1 13 14 1 14 19 1 15 21 1 15 28 1 16 23 1 16 24 1 17 22 1 17 27 1 18 20 1 18 22 2 19 25 1 20 21 2 21 25 1 22 24 1 24 25 2 26 27 1', '28 30 C 18.55 -15.86 C 17.34 -5.36 C 17.34 -8.15 C 12.72 -15.46 C 14.71 -15.46 O 13.71 -7.43 O 19.77 -9.56 O 12.50 -9.56 Br 14.93 -5.36 C 12.50 -12.37 C 12.50 -13.77 C 18.55 -11.65 C 18.55 -14.47 C 17.34 -13.77 O 14.93 -13.77 O 17.34 -9.56 C 14.93 -8.15 C 13.71 -10.26 C 17.34 -12.37 C 13.71 -11.65 C 14.93 -12.37 C 14.93 -9.56 C 18.55 -10.26 C 16.13 -10.26 C 16.13 -11.65 C 16.13 -6.05 C 16.13 -7.43 C 13.71 -14.47 1 13 1 2 26 1 3 27 1 4 28 1 5 28 1 6 17 2 7 23 2 8 18 1 9 26 1 10 11 2 10 20 1 11 28 1 12 19 2 12 23 1 13 14 1 14 19 1 15 21 1 15 28 1 16 23 1 16 24 1 17 22 1 17 27 1 18 20 1 18 22 2 19 25 1 20 21 2 21 25 1 22 24 1 24 25 2 26 27 1', '28 30 C:14 18.55 -15.86 C:23 17.34 -5.36 C:16 17.34 -8.15 C:28 12.72 -15.46 C:28 14.71 -15.46 O 13.71 -7.43 O 19.77 -9.56 O 12.50 -9.56 Br 14.93 -5.36 C:116 12.50 -12.37 C:126 12.50 -13.77 C:111 18.55 -11.65 C:23 18.55 -14.47 C:39 17.34 -13.77 O 14.93 -13.77 O 17.34 -9.56 C:207 14.93 -8.15 C:163 13.71 -10.26 C:158 17.34 -12.37 C:104 13.71 -11.65 C:157 14.93 -12.37 C:106 14.93 -9.56 C:159 18.55 -10.26 C:157 16.13 -10.26 C:103 16.13 -11.65 C:51 16.13 -6.05 C:54 16.13 -7.43 C:80 13.71 -14.47 1 13 1 2 26 1 3 27 1 4 28 1 5 28 1 6 17 2 7 23 2 8 18 1 9 26 1 10 11 2 10 20 1 11 28 1 12 19 2 12 23 1 13 14 1 14 19 1 15 21 1 15 28 1 16 23 1 16 24 1 17 22 1 17 27 1 18 20 1 18 22 2 19 25 1 20 21 2 21 25 1 22 24 1 24 25 2 26 27 1', 'C22H25BrO5', 449.136, 'C', 'jcpk95_3135_72', 2606, '', '', '1', 1, NULL, NULL),
(10089, '(+)-12-Oxocalanolide A', '(±)-trans-6,6,10,11-Tetramethyl-4-propil-2H,6H,12H-10,11-dihydrobenzo[1,2-b:3,4-b&apos;:5,6b&apos;&apos;] tripyran-2,12-dione', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]3[cH:3][c:2](=O)o[c:9]4[c:8]1[C:8001](=O)[C@H:8002]([CH3:8004])[C@@H:8003]([CH3:8005])O[c:7]1[c:6]2[CH:6001]=[CH:6002][C:6003]([CH3:6005])([CH3:6004])O[c:5]2[c:10]34', 'CCCc3cc(=O)oc4c1C(=O)[C@H](C)[C@@H](C)Oc1c2C=CC(C)(C)Oc2c34', '[CH3:14][CH2:23][CH2:39][c:157]3[cH:112][c:160](=O)o[c:156]4[c:104]1[C:190](=O)[C@H:47]([CH3:11])[C@@H:80]([CH3:20])O[c:159]1[c:106]2[CH:116]=[CH:127][C:79]([CH3:28])([CH3:28])O[c:156]2[c:104]34', '27 30 C:103 19.16 -15.52 C:8005 11.91 -7.10 C:8004 14.32 -5.70 C:6005 15.31 -15.11 C:6004 13.33 -15.11 O 16.74 -7.10 O 20.36 -9.21 C:6001 13.11 -12.03 C:6002 13.11 -13.42 C:3 19.16 -11.31 C:102 19.16 -14.11 C:101 17.95 -13.42 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C:8001 15.53 -7.80 C:4 17.95 -12.03 C:6 14.32 -11.31 C:7 14.32 -9.91 C:5 15.53 -12.03 C:8 15.53 -9.21 C:2 19.16 -9.91 C:9 16.74 -9.91 C:10 16.74 -11.31 C:8003 13.11 -7.80 C:8002 14.32 -7.10 C:6003 14.32 -14.11 1 11 1 25 2 -2 26 3 -1 4 27 1 5 27 1 6 16 2 7 22 2 8 9 2 8 18 1 9 27 1 10 17 2 10 22 1 11 12 1 12 17 1 13 19 1 13 25 1 14 20 1 14 27 1 15 22 1 15 23 1 16 21 1 16 26 1 17 24 1 18 19 1 18 20 2 19 21 2 20 24 1 21 23 1 23 24 2 25 26 1', '27 30 C 19.16 -15.52 C 11.91 -7.10 C 14.32 -5.70 C 15.31 -15.11 C 13.33 -15.11 O 16.74 -7.10 O 20.36 -9.21 C 13.11 -12.03 C 13.11 -13.42 C 19.16 -11.31 C 19.16 -14.11 C 17.95 -13.42 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C 15.53 -7.80 C 17.95 -12.03 C 14.32 -11.31 C 14.32 -9.91 C 15.53 -12.03 C 15.53 -9.21 C 19.16 -9.91 C 16.74 -9.91 C 16.74 -11.31 C 13.11 -7.80 C 14.32 -7.10 C 14.32 -14.11 1 11 1 25 2 -2 26 3 -1 4 27 1 5 27 1 6 16 2 7 22 2 8 9 2 8 18 1 9 27 1 10 17 2 10 22 1 11 12 1 12 17 1 13 19 1 13 25 1 14 20 1 14 27 1 15 22 1 15 23 1 16 21 1 16 26 1 17 24 1 18 19 1 18 20 2 19 21 2 20 24 1 21 23 1 23 24 2 25 26 1', '27 30 C:14 19.16 -15.52 C:20 11.91 -7.10 C:11 14.32 -5.70 C:28 15.31 -15.11 C:28 13.33 -15.11 O 16.74 -7.10 O 20.36 -9.21 C:116 13.11 -12.03 C:127 13.11 -13.42 C:112 19.16 -11.31 C:23 19.16 -14.11 C:39 17.95 -13.42 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C:190 15.53 -7.80 C:157 17.95 -12.03 C:106 14.32 -11.31 C:159 14.32 -9.91 C:156 15.53 -12.03 C:104 15.53 -9.21 C:160 19.16 -9.91 C:156 16.74 -9.91 C:104 16.74 -11.31 C:80 13.11 -7.80 C:47 14.32 -7.10 C:79 14.32 -14.11 1 11 1 25 2 -2 26 3 -1 4 27 1 5 27 1 6 16 2 7 22 2 8 9 2 8 18 1 9 27 1 10 17 2 10 22 1 11 12 1 12 17 1 13 19 1 13 25 1 14 20 1 14 27 1 15 22 1 15 23 1 16 21 1 16 26 1 17 24 1 18 19 1 18 20 2 19 21 2 20 24 1 21 23 1 23 24 2 25 26 1', 'C22H24O5', 368.232, 'C', 'jcpk95_3135_74', 2606, '', 'Igual a jmc96_4507_10', '1', 1, NULL, NULL),
(10090, '', '5-Hydroxy-8,8-dimethyl-6-[(Z)-2-methylbut-2-enoyl]4-propyl-2H,8H-benzo[1,2-b:3,4-b&apos;]dipyran-2-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:6004][CH:6003]=[C:6002]([CH3:6005])[C:6001](=O)[c:6]3[c:5](O)[c:10]1[c:4]([CH2:101][CH2:102][CH3:103])[cH:3][c:2](=O)o[c:9]1[c:8]2[CH:8001]=[CH:8002][C:8003]([CH3:8004])([CH3:8005])O[c:7]23', 'CC=C(C)C(=O)c3c(O)c1c(CCC)cc(=O)oc1c2C=CC(C)(C)Oc23', '[CH3:15][CH:121]=[C:140]([CH3:21])[C:205](=O)[c:107]3[c:165](O)[c:103]1[c:159]([CH2:38][CH2:23][CH3:14])[cH:110][c:160](=O)o[c:156]1[c:101]2[CH:115]=[CH:127][C:80]([CH3:28])([CH3:28])O[c:158]23', '27 29 C:6004 11.28 -13.02 C:103 19.75 -15.10 C:6005 12.49 -9.52 C:8004 12.36 -7.75 C:8005 13.36 -6.04 O 13.72 -13.02 O 20.95 -8.80 O 16.13 -13.02 C:6003 11.28 -11.62 C:8001 16.13 -7.39 C:8002 14.92 -6.69 C:3 19.75 -10.92 C:102 19.75 -13.70 C:101 18.55 -13.02 O 13.72 -8.80 O 18.55 -8.80 C:6002 12.49 -10.92 C:6001 13.72 -11.62 C:4 18.55 -11.62 C:5 16.13 -11.62 C:8 16.13 -8.80 C:7 14.92 -9.52 C:6 14.92 -10.92 C:2 19.75 -9.52 C:9 17.35 -9.52 C:10 17.35 -10.92 C:8003 13.72 -7.39 1 9 1 2 13 1 3 17 1 4 27 1 5 27 1 6 18 2 7 24 2 8 20 1 9 17 2 10 11 2 10 21 1 11 27 1 12 19 2 12 24 1 13 14 1 14 19 1 15 22 1 15 27 1 16 24 1 16 25 1 17 18 1 18 23 1 19 26 1 20 23 2 20 26 1 21 22 2 21 25 1 22 23 1 25 26 2', '27 29 C 11.28 -13.02 C 19.75 -15.10 C 12.49 -9.52 C 12.36 -7.75 C 13.36 -6.04 O 13.72 -13.02 O 20.95 -8.80 O 16.13 -13.02 C 11.28 -11.62 C 16.13 -7.39 C 14.92 -6.69 C 19.75 -10.92 C 19.75 -13.70 C 18.55 -13.02 O 13.72 -8.80 O 18.55 -8.80 C 12.49 -10.92 C 13.72 -11.62 C 18.55 -11.62 C 16.13 -11.62 C 16.13 -8.80 C 14.92 -9.52 C 14.92 -10.92 C 19.75 -9.52 C 17.35 -9.52 C 17.35 -10.92 C 13.72 -7.39 1 9 1 2 13 1 3 17 1 4 27 1 5 27 1 6 18 2 7 24 2 8 20 1 9 17 2 10 11 2 10 21 1 11 27 1 12 19 2 12 24 1 13 14 1 14 19 1 15 22 1 15 27 1 16 24 1 16 25 1 17 18 1 18 23 1 19 26 1 20 23 2 20 26 1 21 22 2 21 25 1 22 23 1 25 26 2', '27 29 C:15 11.28 -13.02 C:14 19.75 -15.10 C:21 12.49 -9.52 C:28 12.36 -7.75 C:28 13.36 -6.04 O 13.72 -13.02 O 20.95 -8.80 O 16.13 -13.02 C:121 11.28 -11.62 C:115 16.13 -7.39 C:127 14.92 -6.69 C:110 19.75 -10.92 C:23 19.75 -13.70 C:38 18.55 -13.02 O 13.72 -8.80 O 18.55 -8.80 C:140 12.49 -10.92 C:205 13.72 -11.62 C:159 18.55 -11.62 C:165 16.13 -11.62 C:101 16.13 -8.80 C:158 14.92 -9.52 C:107 14.92 -10.92 C:160 19.75 -9.52 C:156 17.35 -9.52 C:103 17.35 -10.92 C:80 13.72 -7.39 1 9 1 2 13 1 3 17 1 4 27 1 5 27 1 6 18 2 7 24 2 8 20 1 9 17 2 10 11 2 10 21 1 11 27 1 12 19 2 12 24 1 13 14 1 14 19 1 15 22 1 15 27 1 16 24 1 16 25 1 17 18 1 18 23 1 19 26 1 20 23 2 20 26 1 21 22 2 21 25 1 22 23 1 25 26 2', 'C22H24O5', 368.232, 'C+C', 'jcpk95_3135_82', 2606, '', '', '1', 1, NULL, NULL),
(10091, '', '(±)-12-Hydroxy-6,6,10b,11b-tetramethyl-4-propyl-2H,6H,12H-10,11-dihydrobenzo[1,2-b:3,4-b&apos;:5,6-b'''']tripyran-2-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]3[cH:3][c:2](=O)o[c:9]4[c:8]1[c:7](O[C@H:8003]([CH3:8005])[C@H:8002]([CH3:8004])[C@H:8001]1O)[c:6]2[CH:6001]=[CH:6002][C:6003]([CH3:6005])([CH3:6004])O[c:5]2[c:10]34', 'CCCc3cc(=O)oc4c1c(O[C@H](C)[C@H](C)[C@H]1O)c2C=CC(C)(C)Oc2c34', '[CH3:14][CH2:23][CH2:39][c:159]3[cH:110][c:161](=O)o[c:155]4[c:104]1[c:153](O[C@H:71]([CH3:18])[C@H:37]([CH3:9])[C@H:65]1O)[c:106]2[CH:117]=[CH:127][C:78]([CH3:28])([CH3:28])O[c:151]2[c:104]34', '27 30 C:103 19.16 -15.52 C:8005 11.91 -7.10 C:8004 14.32 -5.70 C:6005 15.31 -15.11 C:6004 13.33 -15.11 O 20.36 -9.21 O 16.74 -7.10 C:6001 13.11 -12.03 C:6002 13.11 -13.42 C:3 19.16 -11.31 C:102 19.16 -14.11 C:101 17.95 -13.42 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C:6 14.32 -11.31 C:4 17.95 -12.03 C:7 14.32 -9.91 C:5 15.53 -12.03 C:8 15.53 -9.21 C:2 19.16 -9.91 C:9 16.74 -9.91 C:10 16.74 -11.31 C:8003 13.11 -7.80 C:8002 14.32 -7.10 C:8001 15.53 -7.80 C:6003 14.32 -14.11 1 11 1 24 2 -2 25 3 -2 4 27 1 5 27 1 6 21 2 26 7 -1 8 9 2 8 16 1 9 27 1 10 17 2 10 21 1 11 12 1 12 17 1 13 18 1 13 24 1 14 19 1 14 27 1 15 21 1 15 22 1 16 18 1 16 19 2 17 23 1 18 20 2 19 23 1 20 22 1 20 26 1 22 23 2 24 25 1 25 26 1', '27 30 C 19.16 -15.52 C 11.91 -7.10 C 14.32 -5.70 C 15.31 -15.11 C 13.33 -15.11 O 20.36 -9.21 O 16.74 -7.10 C 13.11 -12.03 C 13.11 -13.42 C 19.16 -11.31 C 19.16 -14.11 C 17.95 -13.42 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C 14.32 -11.31 C 17.95 -12.03 C 14.32 -9.91 C 15.53 -12.03 C 15.53 -9.21 C 19.16 -9.91 C 16.74 -9.91 C 16.74 -11.31 C 13.11 -7.80 C 14.32 -7.10 C 15.53 -7.80 C 14.32 -14.11 1 11 1 24 2 -2 25 3 -2 4 27 1 5 27 1 6 21 2 26 7 -1 8 9 2 8 16 1 9 27 1 10 17 2 10 21 1 11 12 1 12 17 1 13 18 1 13 24 1 14 19 1 14 27 1 15 21 1 15 22 1 16 18 1 16 19 2 17 23 1 18 20 2 19 23 1 20 22 1 20 26 1 22 23 2 24 25 1 25 26 1', '27 30 C:14 19.16 -15.52 C:18 11.91 -7.10 C:9 14.32 -5.70 C:28 15.31 -15.11 C:28 13.33 -15.11 O 20.36 -9.21 O 16.74 -7.10 C:117 13.11 -12.03 C:127 13.11 -13.42 C:110 19.16 -11.31 C:23 19.16 -14.11 C:39 17.95 -13.42 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C:106 14.32 -11.31 C:159 17.95 -12.03 C:153 14.32 -9.91 C:151 15.53 -12.03 C:104 15.53 -9.21 C:161 19.16 -9.91 C:155 16.74 -9.91 C:104 16.74 -11.31 C:71 13.11 -7.80 C:37 14.32 -7.10 C:65 15.53 -7.80 C:78 14.32 -14.11 1 11 1 24 2 -2 25 3 -2 4 27 1 5 27 1 6 21 2 26 7 -1 8 9 2 8 16 1 9 27 1 10 17 2 10 21 1 11 12 1 12 17 1 13 18 1 13 24 1 14 19 1 14 27 1 15 21 1 15 22 1 16 18 1 16 19 2 17 23 1 18 20 2 19 23 1 20 22 1 20 26 1 22 23 2 24 25 1 25 26 1', 'C22H26O5', 370.232, 'C', 'jcpk95_3135_83', 2606, '', '', '1', 1, NULL, NULL),
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(10102, 'Mammea B/BD', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]1[cH:3][c:2](=O)o[c:9]2[c:8]([C:8001](=O)[CH:8002]([CH3:8004])[CH3:8003])[c:7](O)[c:6]([CH2:6001][CH:6002]=[C:6003]([CH3:6004])[CH3:6005])[c:5](O)[c:10]12', 'CCCc1cc(=O)oc2c(C(=O)C(C)C)c(O)c(CC=C(C)C)c(O)c12', '[CH3:14][CH2:23][CH2:39][c:159]1[cH:110][c:159](=O)o[c:156]2[c:105]([C:211](=O)[CH:41]([CH3:19])[CH3:19])[c:165](O)[c:110]([CH2:22][CH:120]=[C:138]([CH3:26])[CH3:18])[c:159](O)[c:102]12', '26 27 C:103 17.98 -15.44 C:6004 10.69 -11.28 C:6005 11.90 -13.35 C:8004 19.23 -7.66 C:8003 17.98 -5.68 O 15.54 -7.02 O 21.61 -9.12 O 14.35 -9.13 O 16.74 -13.35 C:6002 13.10 -11.28 C:3 20.40 -11.28 C:102 17.98 -14.05 C:6001 14.35 -11.96 C:101 19.18 -13.35 O 19.18 -9.12 C:6003 11.90 -11.96 C:8001 16.74 -7.73 C:7 15.54 -9.83 C:5 16.74 -11.96 C:4 19.18 -11.96 C:6 15.54 -11.28 C:8 16.74 -9.12 C:2 20.40 -9.83 C:9 17.98 -9.83 C:10 17.98 -11.28 C:8002 17.98 -7.02 1 12 1 2 16 1 3 16 1 4 26 1 5 26 1 6 17 2 7 23 2 8 18 1 9 19 1 10 13 1 10 16 2 11 20 2 11 23 1 12 14 1 13 21 1 14 20 1 15 23 1 15 24 1 17 22 1 17 26 1 18 21 1 18 22 2 19 21 2 19 25 1 20 25 1 22 24 1 24 25 2', '26 27 C 17.98 -15.44 C 10.69 -11.28 C 11.90 -13.35 C 19.23 -7.66 C 17.98 -5.68 O 15.54 -7.02 O 21.61 -9.12 O 14.35 -9.13 O 16.74 -13.35 C 13.10 -11.28 C 20.40 -11.28 C 17.98 -14.05 C 14.35 -11.96 C 19.18 -13.35 O 19.18 -9.12 C 11.90 -11.96 C 16.74 -7.73 C 15.54 -9.83 C 16.74 -11.96 C 19.18 -11.96 C 15.54 -11.28 C 16.74 -9.12 C 20.40 -9.83 C 17.98 -9.83 C 17.98 -11.28 C 17.98 -7.02 1 12 1 2 16 1 3 16 1 4 26 1 5 26 1 6 17 2 7 23 2 8 18 1 9 19 1 10 13 1 10 16 2 11 20 2 11 23 1 12 14 1 13 21 1 14 20 1 15 23 1 15 24 1 17 22 1 17 26 1 18 21 1 18 22 2 19 21 2 19 25 1 20 25 1 22 24 1 24 25 2', '26 27 C:14 17.98 -15.44 C:26 10.69 -11.28 C:18 11.90 -13.35 C:19 19.23 -7.66 C:19 17.98 -5.68 O 15.54 -7.02 O 21.61 -9.12 O 14.35 -9.13 O 16.74 -13.35 C:120 13.10 -11.28 C:110 20.40 -11.28 C:23 17.98 -14.05 C:22 14.35 -11.96 C:39 19.18 -13.35 O 19.18 -9.12 C:138 11.90 -11.96 C:211 16.74 -7.73 C:165 15.54 -9.83 C:159 16.74 -11.96 C:159 19.18 -11.96 C:110 15.54 -11.28 C:105 16.74 -9.12 C:159 20.40 -9.83 C:156 17.98 -9.83 C:102 17.98 -11.28 C:41 17.98 -7.02 1 12 1 2 16 1 3 16 1 4 26 1 5 26 1 6 17 2 7 23 2 8 18 1 9 19 1 10 13 1 10 16 2 11 20 2 11 23 1 12 14 1 13 21 1 14 20 1 15 23 1 15 24 1 17 22 1 17 26 1 18 21 1 18 22 2 19 21 2 19 25 1 20 25 1 22 24 1 24 25 2', 'C21H26O5', 358.222, 'C', 'pm05_852_13', 2608, '', '', '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
(10103, 'Mammea E/BA', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH:101](O[C:101001]([CH3:101002])=O)[c:4]1[cH:3][c:2](=O)o[c:9]2[c:8]([C:8001](=O)[CH2:8002][CH:8003]([CH3:8005])[CH3:8004])[c:7](O)[c:6]([CH2:6001][CH:6002]=[C:6003]([CH3:6005])[CH3:6004])[c:5](O)[c:10]12', 'CCC(OC(C)=O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12', '[CH3:10][CH2:29][CH:74](O[C:170]([CH3:21])=O)[c:158]1[cH:107][c:159](=O)o[c:156]2[c:104]([C:206](=O)[CH2:53][CH:26]([CH3:23])[CH3:23])[c:166](O)[c:110]([CH2:22][CH:120]=[C:139]([CH3:18])[CH3:26])[c:157](O)[c:100]12', '31 32 C:103 17.97 -15.46 C:6005 11.85 -13.38 C:6004 10.62 -11.27 C:101002 21.58 -16.16 C:8005 19.17 -5.03 C:8004 16.74 -5.03 O 19.17 -16.16 O 15.53 -7.05 O 21.58 -9.14 O 14.32 -9.15 O 16.74 -13.38 C:6002 13.07 -11.27 C:3 20.37 -11.27 C:102 17.97 -14.08 C:6001 14.32 -11.96 C:8002 17.97 -7.05 O 20.37 -14.08 O 19.17 -9.14 C:6003 11.85 -11.96 C:101001 20.37 -15.46 C:8001 16.74 -7.76 C:7 15.53 -9.83 C:5 16.74 -11.96 C:6 15.53 -11.27 C:4 19.17 -11.96 C:8 16.74 -9.14 C:2 20.37 -9.83 C:9 17.97 -9.83 C:10 17.97 -11.27 C:8003 17.97 -5.69 C:101 19.17 -13.38 1 14 1 2 19 1 3 19 1 4 20 1 5 30 1 6 30 1 7 20 2 8 21 2 9 27 2 10 22 1 11 23 1 12 15 1 12 19 2 13 25 2 13 27 1 14 31 1 15 24 1 16 21 1 16 30 1 17 20 1 17 31 1 18 27 1 18 28 1 21 26 1 22 24 1 22 26 2 23 24 2 23 29 1 25 29 1 25 31 1 26 28 1 28 29 2', '31 32 C 17.97 -15.46 C 11.85 -13.38 C 10.62 -11.27 C 21.58 -16.16 C 19.17 -5.03 C 16.74 -5.03 O 19.17 -16.16 O 15.53 -7.05 O 21.58 -9.14 O 14.32 -9.15 O 16.74 -13.38 C 13.07 -11.27 C 20.37 -11.27 C 17.97 -14.08 C 14.32 -11.96 C 17.97 -7.05 O 20.37 -14.08 O 19.17 -9.14 C 11.85 -11.96 C 20.37 -15.46 C 16.74 -7.76 C 15.53 -9.83 C 16.74 -11.96 C 15.53 -11.27 C 19.17 -11.96 C 16.74 -9.14 C 20.37 -9.83 C 17.97 -9.83 C 17.97 -11.27 C 17.97 -5.69 C 19.17 -13.38 1 14 1 2 19 1 3 19 1 4 20 1 5 30 1 6 30 1 7 20 2 8 21 2 9 27 2 10 22 1 11 23 1 12 15 1 12 19 2 13 25 2 13 27 1 14 31 1 15 24 1 16 21 1 16 30 1 17 20 1 17 31 1 18 27 1 18 28 1 21 26 1 22 24 1 22 26 2 23 24 2 23 29 1 25 29 1 25 31 1 26 28 1 28 29 2', '31 32 C:10 17.97 -15.46 C:18 11.85 -13.38 C:26 10.62 -11.27 C:21 21.58 -16.16 C:23 19.17 -5.03 C:23 16.74 -5.03 O 19.17 -16.16 O 15.53 -7.05 O 21.58 -9.14 O 14.32 -9.15 O 16.74 -13.38 C:120 13.07 -11.27 C:107 20.37 -11.27 C:29 17.97 -14.08 C:22 14.32 -11.96 C:53 17.97 -7.05 O 20.37 -14.08 O 19.17 -9.14 C:139 11.85 -11.96 C:170 20.37 -15.46 C:206 16.74 -7.76 C:166 15.53 -9.83 C:157 16.74 -11.96 C:110 15.53 -11.27 C:158 19.17 -11.96 C:104 16.74 -9.14 C:159 20.37 -9.83 C:156 17.97 -9.83 C:100 17.97 -11.27 C:26 17.97 -5.69 C:74 19.17 -13.38 1 14 1 2 19 1 3 19 1 4 20 1 5 30 1 6 30 1 7 20 2 8 21 2 9 27 2 10 22 1 11 23 1 12 15 1 12 19 2 13 25 2 13 27 1 14 31 1 15 24 1 16 21 1 16 30 1 17 20 1 17 31 1 18 27 1 18 28 1 21 26 1 22 24 1 22 26 2 23 24 2 23 29 1 25 29 1 25 31 1 26 28 1 28 29 2', 'C24H30O7', 430.253, 'C', 'pm05_852_14', 2608, '', '', '1', 1, NULL, NULL),
(10104, 'Mammea E/BB', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:8004][CH2:8003][CH:8002]([CH3:8005])[C:8001](=O)[c:8]1[c:7](O)[c:6]([CH2:6001][CH:6002]=[C:6003]([CH3:6004])[CH3:6005])[c:5](O)[c:10]2[c:4]([CH:101]([CH2:102][CH3:103])O[C:101001]([CH3:101002])=O)[cH:3][c:2](=O)o[c:9]12', 'CCC(C)C(=O)c1c(O)c(CC=C(C)C)c(O)c2c(C(CC)OC(C)=O)cc(=O)oc12', '[CH3:12][CH2:27][CH:47]([CH3:17])[C:211](=O)[c:104]1[c:166](O)[c:110]([CH2:22][CH:120]=[C:139]([CH3:26])[CH3:19])[c:157](O)[c:100]2[c:158]([CH:74]([CH2:29][CH3:10])O[C:170]([CH3:21])=O)[cH:107][c:159](=O)o[c:156]12', '31 32 C:8004 19.19 -5.03 C:103 17.99 -15.47 C:6004 10.63 -11.28 C:6005 11.86 -13.39 C:101002 21.60 -16.17 C:8005 19.19 -7.71 O 19.19 -16.17 O 15.54 -7.06 O 21.60 -9.15 O 14.33 -9.16 O 16.75 -13.39 C:6002 13.08 -11.28 C:3 20.39 -11.28 C:8003 17.99 -5.70 C:102 17.99 -14.09 C:6001 14.33 -11.97 O 20.39 -14.09 O 19.19 -9.15 C:6003 11.86 -11.97 C:101001 20.39 -15.47 C:8001 16.75 -7.77 C:7 15.54 -9.84 C:5 16.75 -11.97 C:6 15.54 -11.28 C:4 19.19 -11.97 C:8 16.75 -9.15 C:2 20.39 -9.84 C:9 17.99 -9.84 C:10 17.99 -11.28 C:8002 17.99 -7.06 C:101 19.19 -13.39 1 14 1 2 15 1 3 19 1 4 19 1 5 20 1 6 30 1 7 20 2 8 21 2 9 27 2 10 22 1 11 23 1 12 16 1 12 19 2 13 25 2 13 27 1 14 30 1 15 31 1 16 24 1 17 20 1 17 31 1 18 27 1 18 28 1 21 26 1 21 30 1 22 24 1 22 26 2 23 24 2 23 29 1 25 29 1 25 31 1 26 28 1 28 29 2', '31 32 C 19.19 -5.03 C 17.99 -15.47 C 10.63 -11.28 C 11.86 -13.39 C 21.60 -16.17 C 19.19 -7.71 O 19.19 -16.17 O 15.54 -7.06 O 21.60 -9.15 O 14.33 -9.16 O 16.75 -13.39 C 13.08 -11.28 C 20.39 -11.28 C 17.99 -5.70 C 17.99 -14.09 C 14.33 -11.97 O 20.39 -14.09 O 19.19 -9.15 C 11.86 -11.97 C 20.39 -15.47 C 16.75 -7.77 C 15.54 -9.84 C 16.75 -11.97 C 15.54 -11.28 C 19.19 -11.97 C 16.75 -9.15 C 20.39 -9.84 C 17.99 -9.84 C 17.99 -11.28 C 17.99 -7.06 C 19.19 -13.39 1 14 1 2 15 1 3 19 1 4 19 1 5 20 1 6 30 1 7 20 2 8 21 2 9 27 2 10 22 1 11 23 1 12 16 1 12 19 2 13 25 2 13 27 1 14 30 1 15 31 1 16 24 1 17 20 1 17 31 1 18 27 1 18 28 1 21 26 1 21 30 1 22 24 1 22 26 2 23 24 2 23 29 1 25 29 1 25 31 1 26 28 1 28 29 2', '31 32 C:12 19.19 -5.03 C:10 17.99 -15.47 C:26 10.63 -11.28 C:19 11.86 -13.39 C:21 21.60 -16.17 C:17 19.19 -7.71 O 19.19 -16.17 O 15.54 -7.06 O 21.60 -9.15 O 14.33 -9.16 O 16.75 -13.39 C:120 13.08 -11.28 C:107 20.39 -11.28 C:27 17.99 -5.70 C:29 17.99 -14.09 C:22 14.33 -11.97 O 20.39 -14.09 O 19.19 -9.15 C:139 11.86 -11.97 C:170 20.39 -15.47 C:211 16.75 -7.77 C:166 15.54 -9.84 C:157 16.75 -11.97 C:110 15.54 -11.28 C:158 19.19 -11.97 C:104 16.75 -9.15 C:159 20.39 -9.84 C:156 17.99 -9.84 C:100 17.99 -11.28 C:47 17.99 -7.06 C:74 19.19 -13.39 1 14 1 2 15 1 3 19 1 4 19 1 5 20 1 6 30 1 7 20 2 8 21 2 9 27 2 10 22 1 11 23 1 12 16 1 12 19 2 13 25 2 13 27 1 14 30 1 15 31 1 16 24 1 17 20 1 17 31 1 18 27 1 18 28 1 21 26 1 21 30 1 22 24 1 22 26 2 23 24 2 23 29 1 25 29 1 25 31 1 26 28 1 28 29 2', 'C24H30O7', 430.253, 'C', 'pm05_852_15', 2608, '', '', '1', 1, NULL, NULL),
(10105, 'Achilleol A', '', 'Terpenoids', 'Triterpenoids', 'Achillanes', '[CH2:27]=[C:6]1[CH2:1][CH2:2][C@H:3](O)[C@@:4]([CH3:25])([CH3:26])[C@@H:5]1[CH2:7][CH2:8][C:9]([CH3:28])=[CH:10][CH2:11][CH2:12][CH:13]=[C:14]([CH3:29])[CH2:15][CH2:16][CH:17]=[C:18]([CH3:30])[CH2:19][CH2:20][CH:21]=[C:22]([CH3:23])[CH3:24]', 'C=C1CC[C@H](O)[C@@](C)(C)[C@@H]1CCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C', '[CH2:108]=[C:147]1[CH2:32][CH2:33][C@H:17](O)[C@@:41]([CH3:26])([CH3:27])[C@@H:51]1[CH2:24][CH2:39][C:135]([CH3:16])=[CH:124][CH2:27][CH2:27][CH:124]=[C:135]([CH3:16])[CH2:40][CH2:28][CH:124]=[C:136]([CH3:16])[CH2:40][CH2:28][CH:125]=[C:131]([CH3:26])[CH3:18]', '31 31 C:27 8.83 -8.47 C:23 28.22 -11.27 C:24 27.00 -9.17 C:29 17.30 -9.17 C:30 22.15 -9.17 C:28 11.24 -12.67 C:25 5.42 -12.27 C:26 7.40 -12.27 O 3.99 -11.27 C:21 25.79 -11.27 C:13 16.09 -11.27 C:10 12.45 -10.57 C:17 20.94 -11.27 C:12 14.88 -10.57 C:11 13.66 -11.27 C:20 24.58 -10.57 C:16 19.73 -10.57 C:19 23.37 -11.27 C:15 18.51 -11.27 C:8 10.04 -10.57 C:1 6.41 -8.47 C:2 5.20 -9.17 C:7 8.83 -11.27 C:22 27.00 -10.57 C:14 17.30 -10.57 C:18 22.15 -10.57 C:9 11.24 -11.27 C:6 7.62 -9.17 C:3 5.20 -10.57 C:5 7.62 -10.57 C:4 6.41 -11.27 1 28 2 2 24 1 3 24 1 4 25 1 5 26 1 6 27 1 31 7 -1 31 8 -2 29 9 -1 10 16 1 10 24 2 11 14 1 11 25 2 12 15 1 12 27 2 13 17 1 13 26 2 14 15 1 16 18 1 17 19 1 18 26 1 19 25 1 20 23 1 20 27 1 21 22 1 21 28 1 22 29 1 30 23 -1 28 30 1 29 31 1 30 31 1', '31 31 C 8.83 -8.47 C 28.22 -11.27 C 27.00 -9.17 C 17.30 -9.17 C 22.15 -9.17 C 11.24 -12.67 C 5.42 -12.27 C 7.40 -12.27 O 3.99 -11.27 C 25.79 -11.27 C 16.09 -11.27 C 12.45 -10.57 C 20.94 -11.27 C 14.88 -10.57 C 13.66 -11.27 C 24.58 -10.57 C 19.73 -10.57 C 23.37 -11.27 C 18.51 -11.27 C 10.04 -10.57 C 6.41 -8.47 C 5.20 -9.17 C 8.83 -11.27 C 27.00 -10.57 C 17.30 -10.57 C 22.15 -10.57 C 11.24 -11.27 C 7.62 -9.17 C 5.20 -10.57 C 7.62 -10.57 C 6.41 -11.27 1 28 2 2 24 1 3 24 1 4 25 1 5 26 1 6 27 1 31 7 -1 31 8 -2 29 9 -1 10 16 1 10 24 2 11 14 1 11 25 2 12 15 1 12 27 2 13 17 1 13 26 2 14 15 1 16 18 1 17 19 1 18 26 1 19 25 1 20 23 1 20 27 1 21 22 1 21 28 1 22 29 1 30 23 -1 28 30 1 29 31 1 30 31 1', '31 31 C:108 8.83 -8.47 C:26 28.22 -11.27 C:18 27.00 -9.17 C:16 17.30 -9.17 C:16 22.15 -9.17 C:16 11.24 -12.67 C:26 5.42 -12.27 C:27 7.40 -12.27 O 3.99 -11.27 C:125 25.79 -11.27 C:124 16.09 -11.27 C:124 12.45 -10.57 C:124 20.94 -11.27 C:27 14.88 -10.57 C:27 13.66 -11.27 C:28 24.58 -10.57 C:28 19.73 -10.57 C:40 23.37 -11.27 C:40 18.51 -11.27 C:39 10.04 -10.57 C:32 6.41 -8.47 C:33 5.20 -9.17 C:24 8.83 -11.27 C:131 27.00 -10.57 C:135 17.30 -10.57 C:136 22.15 -10.57 C:135 11.24 -11.27 C:147 7.62 -9.17 C:17 5.20 -10.57 C:51 7.62 -10.57 C:41 6.41 -11.27 1 28 2 2 24 1 3 24 1 4 25 1 5 26 1 6 27 1 31 7 -1 31 8 -2 29 9 -1 10 16 1 10 24 2 11 14 1 11 25 2 12 15 1 12 27 2 13 17 1 13 26 2 14 15 1 16 18 1 17 19 1 18 26 1 19 25 1 20 23 1 20 27 1 21 22 1 21 28 1 22 29 1 30 23 -1 28 30 1 29 31 1 30 31 1', 'C30H50O', 426.32, 'C', 'ttl89_3351_1a', 2609, '', '', '1', 1, NULL, NULL),
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(10121, 'Calanolide F', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]3[cH:3][c:2](=O)o[c:9]4[c:8]1[c:7](O[C@@H:8003]([CH3:8005])[C@@H:8002]([CH3:8004])[C@@H:8001]1O)[c:6]2[CH:6001]=[CH:6002][C:6003]([CH3:6005])([CH3:6004])O[c:5]2[c:10]34', 'CCCc3cc(=O)oc4c1c(O[C@@H](C)[C@@H](C)[C@@H]1O)c2C=CC(C)(C)Oc2c34', '[CH3:14][CH2:23][CH2:38][c:159]3[cH:111][c:161](=O)o[c:155]4[c:106]1[c:153](O[C@@H:78]([CH3:19])[C@@H:39]([CH3:15])[C@@H:65]1O)[c:104]2[CH:117]=[CH:127][C:71]([CH3:27])([CH3:28])O[c:151]2[c:103]34', '27 30 C:103 19.16 -15.52 C:8005 11.91 -7.10 C:8004 14.32 -5.70 C:6005 15.31 -15.11 C:6004 13.33 -15.11 O 20.36 -9.21 O 16.74 -7.10 C:6001 13.11 -12.03 C:6002 13.11 -13.42 C:3 19.16 -11.31 C:102 19.16 -14.11 C:101 17.95 -13.42 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C:6 14.32 -11.31 C:4 17.95 -12.03 C:7 14.32 -9.91 C:5 15.53 -12.03 C:8 15.53 -9.21 C:2 19.16 -9.91 C:9 16.74 -9.91 C:10 16.74 -11.31 C:8003 13.11 -7.80 C:8002 14.32 -7.10 C:8001 15.53 -7.80 C:6003 14.32 -14.11 1 11 1 24 2 -1 25 3 -1 4 27 1 5 27 1 6 21 2 26 7 -2 8 9 2 8 16 1 9 27 1 10 17 2 10 21 1 11 12 1 12 17 1 13 18 1 13 24 1 14 19 1 14 27 1 15 21 1 15 22 1 16 18 1 16 19 2 17 23 1 18 20 2 19 23 1 20 22 1 20 26 1 22 23 2 24 25 1 25 26 1', '27 30 C 19.16 -15.52 C 11.91 -7.10 C 14.32 -5.70 C 15.31 -15.11 C 13.33 -15.11 O 20.36 -9.21 O 16.74 -7.10 C 13.11 -12.03 C 13.11 -13.42 C 19.16 -11.31 C 19.16 -14.11 C 17.95 -13.42 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C 14.32 -11.31 C 17.95 -12.03 C 14.32 -9.91 C 15.53 -12.03 C 15.53 -9.21 C 19.16 -9.91 C 16.74 -9.91 C 16.74 -11.31 C 13.11 -7.80 C 14.32 -7.10 C 15.53 -7.80 C 14.32 -14.11 1 11 1 24 2 -1 25 3 -1 4 27 1 5 27 1 6 21 2 26 7 -2 8 9 2 8 16 1 9 27 1 10 17 2 10 21 1 11 12 1 12 17 1 13 18 1 13 24 1 14 19 1 14 27 1 15 21 1 15 22 1 16 18 1 16 19 2 17 23 1 18 20 2 19 23 1 20 22 1 20 26 1 22 23 2 24 25 1 25 26 1', '27 30 C:14 19.16 -15.52 C:19 11.91 -7.10 C:15 14.32 -5.70 C:27 15.31 -15.11 C:28 13.33 -15.11 O 20.36 -9.21 O 16.74 -7.10 C:117 13.11 -12.03 C:127 13.11 -13.42 C:111 19.16 -11.31 C:23 19.16 -14.11 C:38 17.95 -13.42 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C:104 14.32 -11.31 C:159 17.95 -12.03 C:153 14.32 -9.91 C:151 15.53 -12.03 C:106 15.53 -9.21 C:161 19.16 -9.91 C:155 16.74 -9.91 C:103 16.74 -11.31 C:78 13.11 -7.80 C:39 14.32 -7.10 C:65 15.53 -7.80 C:71 14.32 -14.11 1 11 1 24 2 -1 25 3 -1 4 27 1 5 27 1 6 21 2 26 7 -2 8 9 2 8 16 1 9 27 1 10 17 2 10 21 1 11 12 1 12 17 1 13 18 1 13 24 1 14 19 1 14 27 1 15 21 1 15 22 1 16 18 1 16 19 2 17 23 1 18 20 2 19 23 1 20 22 1 20 26 1 22 23 2 24 25 1 25 26 1', 'C22H26O5', 370.232, 'C', 'np96_754_9', 2614, '', '', '2', 28, 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
(10122, '', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:8004][CH:8003]=[C:8002]([CH3:8005])[C:8001](=O)[c:8]1[c:7](O[CH3:7001])[cH:6][c:5](O[CH3:5001])[c:10]2[c:4]([CH2:101][CH2:102][CH3:103])[cH:3][c:2](=O)o[c:9]12', 'CC=C(C)C(=O)c1c(OC)cc(OC)c2c(CCC)cc(=O)oc12', '[CH3:15][CH:143]=[C:139]([CH3:11])[C:194](=O)[c:111]1[c:159](O[CH3:56])[cH:91][c:159](O[CH3:56])[c:104]2[c:158]([CH2:39][CH2:23][CH3:14])[cH:111][c:160](=O)o[c:153]12', '24 25 C:8004 13.11 -5.34 C:103 19.16 -15.86 C:7001 11.90 -10.25 C:5001 14.32 -14.47 C:8005 13.11 -8.14 O 16.74 -7.44 O 20.36 -9.55 C:8003 14.32 -6.04 C:6 14.32 -11.65 C:3 19.16 -11.65 C:102 19.16 -14.47 C:101 17.95 -13.77 O 13.11 -9.55 O 15.53 -13.77 O 17.95 -9.55 C:8002 14.32 -7.44 C:8001 15.53 -8.14 C:7 14.32 -10.25 C:4 17.95 -12.37 C:5 15.53 -12.37 C:8 15.53 -9.55 C:2 19.16 -10.25 C:9 16.74 -10.25 C:10 16.74 -11.65 1 8 1 2 11 1 3 13 1 4 14 1 5 16 1 6 17 2 7 22 2 8 16 2 9 18 1 9 20 2 10 19 2 10 22 1 11 12 1 12 19 1 13 18 1 14 20 1 15 22 1 15 23 1 16 17 1 17 21 1 18 21 2 19 24 1 20 24 1 21 23 1 23 24 2', '24 25 C 13.11 -5.34 C 19.16 -15.86 C 11.90 -10.25 C 14.32 -14.47 C 13.11 -8.14 O 16.74 -7.44 O 20.36 -9.55 C 14.32 -6.04 C 14.32 -11.65 C 19.16 -11.65 C 19.16 -14.47 C 17.95 -13.77 O 13.11 -9.55 O 15.53 -13.77 O 17.95 -9.55 C 14.32 -7.44 C 15.53 -8.14 C 14.32 -10.25 C 17.95 -12.37 C 15.53 -12.37 C 15.53 -9.55 C 19.16 -10.25 C 16.74 -10.25 C 16.74 -11.65 1 8 1 2 11 1 3 13 1 4 14 1 5 16 1 6 17 2 7 22 2 8 16 2 9 18 1 9 20 2 10 19 2 10 22 1 11 12 1 12 19 1 13 18 1 14 20 1 15 22 1 15 23 1 16 17 1 17 21 1 18 21 2 19 24 1 20 24 1 21 23 1 23 24 2', '24 25 C:15 13.11 -5.34 C:14 19.16 -15.86 C:56 11.90 -10.25 C:56 14.32 -14.47 C:11 13.11 -8.14 O 16.74 -7.44 O 20.36 -9.55 C:143 14.32 -6.04 C:91 14.32 -11.65 C:111 19.16 -11.65 C:23 19.16 -14.47 C:39 17.95 -13.77 O 13.11 -9.55 O 15.53 -13.77 O 17.95 -9.55 C:139 14.32 -7.44 C:194 15.53 -8.14 C:159 14.32 -10.25 C:158 17.95 -12.37 C:159 15.53 -12.37 C:111 15.53 -9.55 C:160 19.16 -10.25 C:153 16.74 -10.25 C:104 16.74 -11.65 1 8 1 2 11 1 3 13 1 4 14 1 5 16 1 6 17 2 7 22 2 8 16 2 9 18 1 9 20 2 10 19 2 10 22 1 11 12 1 12 19 1 13 18 1 14 20 1 15 22 1 15 23 1 16 17 1 17 21 1 18 21 2 19 24 1 20 24 1 21 23 1 23 24 2', 'C19H22O5', 330.2, 'C', 'np96_754_11', 2614, '', '', '2', 28, NULL, NULL),
(10123, '(+)7,8-Dihydrocalanolide A', '', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][CH2:101][c:4]3[cH:3][c:2](=O)o[c:9]4[c:8]1[c:7](O[C@H:8003]([CH3:8005])[C@@H:8002]([CH3:8004])[C@@H:8001]1O)[c:6]2[CH2:6001][CH2:6002][C:6003]([CH3:6004])([CH3:6005])O[c:5]2[c:10]34', 'CCCc3cc(=O)oc4c1c(O[C@H](C)[C@@H](C)[C@@H]1O)c2CCC(C)(C)Oc2c34', '[CH3:14][CH2:23][CH2:39][c:160]3[cH:110][c:161](=O)o[c:154]4[c:105]1[c:156](O[C@H:76]([CH3:19])[C@@H:41]([CH3:15])[C@@H:67]1O)[c:105]2[CH2:17][CH2:31][C:77]([CH3:27])([CH3:26])O[c:152]2[c:104]34', '27 30 C:103 19.16 -15.52 C:8005 11.91 -7.10 C:8004 14.32 -5.70 C:6004 13.33 -15.11 C:6005 15.31 -15.11 O 20.36 -9.21 O 16.74 -7.10 C:3 19.16 -11.31 C:102 19.16 -14.11 C:101 17.95 -13.42 C:6001 13.11 -12.03 C:6002 13.11 -13.42 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C:4 17.95 -12.03 C:6 14.32 -11.31 C:7 14.32 -9.91 C:5 15.53 -12.03 C:8 15.53 -9.21 C:2 19.16 -9.91 C:9 16.74 -9.91 C:10 16.74 -11.31 C:8003 13.11 -7.80 C:8002 14.32 -7.10 C:8001 15.53 -7.80 C:6003 14.32 -14.11 1 9 1 24 2 -2 25 3 -1 4 27 1 5 27 1 6 21 2 26 7 -2 8 16 2 8 21 1 9 10 1 10 16 1 11 12 1 11 17 1 12 27 1 13 18 1 13 24 1 14 19 1 14 27 1 15 21 1 15 22 1 16 23 1 17 18 1 17 19 2 18 20 2 19 23 1 20 22 1 20 26 1 22 23 2 24 25 1 25 26 1', '27 30 C 19.16 -15.52 C 11.91 -7.10 C 14.32 -5.70 C 13.33 -15.11 C 15.31 -15.11 O 20.36 -9.21 O 16.74 -7.10 C 19.16 -11.31 C 19.16 -14.11 C 17.95 -13.42 C 13.11 -12.03 C 13.11 -13.42 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C 17.95 -12.03 C 14.32 -11.31 C 14.32 -9.91 C 15.53 -12.03 C 15.53 -9.21 C 19.16 -9.91 C 16.74 -9.91 C 16.74 -11.31 C 13.11 -7.80 C 14.32 -7.10 C 15.53 -7.80 C 14.32 -14.11 1 9 1 24 2 -2 25 3 -1 4 27 1 5 27 1 6 21 2 26 7 -2 8 16 2 8 21 1 9 10 1 10 16 1 11 12 1 11 17 1 12 27 1 13 18 1 13 24 1 14 19 1 14 27 1 15 21 1 15 22 1 16 23 1 17 18 1 17 19 2 18 20 2 19 23 1 20 22 1 20 26 1 22 23 2 24 25 1 25 26 1', '27 30 C:14 19.16 -15.52 C:19 11.91 -7.10 C:15 14.32 -5.70 C:27 13.33 -15.11 C:26 15.31 -15.11 O 20.36 -9.21 O 16.74 -7.10 C:110 19.16 -11.31 C:23 19.16 -14.11 C:39 17.95 -13.42 C:17 13.11 -12.03 C:31 13.11 -13.42 O 13.11 -9.21 O 15.53 -13.42 O 17.95 -9.21 C:160 17.95 -12.03 C:105 14.32 -11.31 C:156 14.32 -9.91 C:152 15.53 -12.03 C:105 15.53 -9.21 C:161 19.16 -9.91 C:154 16.74 -9.91 C:104 16.74 -11.31 C:76 13.11 -7.80 C:41 14.32 -7.10 C:67 15.53 -7.80 C:77 14.32 -14.11 1 9 1 24 2 -2 25 3 -1 4 27 1 5 27 1 6 21 2 26 7 -2 8 16 2 8 21 1 9 10 1 10 16 1 11 12 1 11 17 1 12 27 1 13 18 1 13 24 1 14 19 1 14 27 1 15 21 1 15 22 1 16 23 1 17 18 1 17 19 2 18 20 2 19 23 1 20 22 1 20 26 1 22 23 2 24 25 1 25 26 1', 'C22H28O5', 372.232, 'C', 'jmc96_4507_6', 2615, '', '', '2', 28, NULL, NULL),
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(10132, 'Siamenol A', '9-(1-Hydroxypropyl)-4-hydroxy-5-(2-methyl-1-oxopropyl)-2-(1-hydroxy-1-methylethyl)-2,3-dihydrofuro[2,3-f]chromene-7-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][C@H:101](O)[c:4]2[cH:3][c:2](=O)o[c:9]3[c:8]([C:8001](=O)[CH:8002]([CH3:8004])[CH3:8003])[c:7](O)[c:6]1[CH2:6001][CH:6002]([C:6003]([CH3:6004])([CH3:6005])O)O[c:5]1[c:10]23', 'CC[C@H](O)c2cc(=O)oc3c(C(=O)C(C)C)c(O)c1CC(C(C)(C)O)Oc1c23', '[CH3:10][CH2:31][C@H:71](O)[c:160]2[cH:106][c:160](=O)o[c:157]3[c:104]([C:210](=O)[CH:40]([CH3:18])[CH3:20])[c:163](O)[c:111]1[CH2:26][CH:93]([C:71]([CH3:25])([CH3:27])O)O[c:161]1[c:97]23', '28 30 C:103 16.81 -15.18 C:8004 18.05 -7.56 C:8003 16.81 -5.44 C:6004 13.93 -15.69 C:6005 11.81 -14.49 O 14.38 -6.86 O 20.48 -8.96 O 13.21 -8.97 O 19.26 -13.77 O 12.52 -15.69 C:3 19.26 -11.04 C:102 16.81 -13.77 C:6001 13.34 -11.99 O 15.32 -13.12 O 18.05 -8.96 C:8001 15.61 -7.56 C:7 14.38 -9.64 C:6 14.38 -11.04 C:4 18.05 -11.74 C:5 15.61 -11.74 C:8 15.61 -8.96 C:2 19.26 -9.64 C:9 16.81 -9.64 C:10 16.81 -11.04 C:8002 16.81 -6.86 C:101 18.05 -13.12 C:6002 13.93 -13.27 C:6003 13.21 -14.49 1 12 1 2 25 1 3 25 1 4 28 1 5 28 1 6 16 2 7 22 2 8 17 1 26 9 -1 10 28 1 11 19 2 11 22 1 12 26 1 13 18 1 13 27 1 14 20 1 14 27 1 15 22 1 15 23 1 16 21 1 16 25 1 17 18 1 17 21 2 18 20 2 19 24 1 19 26 1 20 24 1 21 23 1 23 24 2 27 28 1', '28 30 C 16.81 -15.18 C 18.05 -7.56 C 16.81 -5.44 C 13.93 -15.69 C 11.81 -14.49 O 14.38 -6.86 O 20.48 -8.96 O 13.21 -8.97 O 19.26 -13.77 O 12.52 -15.69 C 19.26 -11.04 C 16.81 -13.77 C 13.34 -11.99 O 15.32 -13.12 O 18.05 -8.96 C 15.61 -7.56 C 14.38 -9.64 C 14.38 -11.04 C 18.05 -11.74 C 15.61 -11.74 C 15.61 -8.96 C 19.26 -9.64 C 16.81 -9.64 C 16.81 -11.04 C 16.81 -6.86 C 18.05 -13.12 C 13.93 -13.27 C 13.21 -14.49 1 12 1 2 25 1 3 25 1 4 28 1 5 28 1 6 16 2 7 22 2 8 17 1 26 9 -1 10 28 1 11 19 2 11 22 1 12 26 1 13 18 1 13 27 1 14 20 1 14 27 1 15 22 1 15 23 1 16 21 1 16 25 1 17 18 1 17 21 2 18 20 2 19 24 1 19 26 1 20 24 1 21 23 1 23 24 2 27 28 1', '28 30 C:10 16.81 -15.18 C:18 18.05 -7.56 C:20 16.81 -5.44 C:25 13.93 -15.69 C:27 11.81 -14.49 O 14.38 -6.86 O 20.48 -8.96 O 13.21 -8.97 O 19.26 -13.77 O 12.52 -15.69 C:106 19.26 -11.04 C:31 16.81 -13.77 C:26 13.34 -11.99 O 15.32 -13.12 O 18.05 -8.96 C:210 15.61 -7.56 C:163 14.38 -9.64 C:111 14.38 -11.04 C:160 18.05 -11.74 C:161 15.61 -11.74 C:104 15.61 -8.96 C:160 19.26 -9.64 C:157 16.81 -9.64 C:97 16.81 -11.04 C:40 16.81 -6.86 C:71 18.05 -13.12 C:93 13.93 -13.27 C:71 13.21 -14.49 1 12 1 2 25 1 3 25 1 4 28 1 5 28 1 6 16 2 7 22 2 8 17 1 26 9 -1 10 28 1 11 19 2 11 22 1 12 26 1 13 18 1 13 27 1 14 20 1 14 27 1 15 22 1 15 23 1 16 21 1 16 25 1 17 18 1 17 21 2 18 20 2 19 24 1 19 26 1 20 24 1 21 23 1 23 24 2 27 28 1', 'C21H26O7', 390.22, 'C', 'cpb06_884_1', 2616, '', '', '1', 28, NULL, NULL),
(10133, 'Siamenol B', '9-(1-Hydroxypropyl)-4-hydroxy-5-(2-methyl-1-oxobutyl)-2-(1-hydroxy-1-methylethyl)-2,3-dihydrofuro[2,3-f]chromene-7-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:8004][CH2:8003][CH2:8002][C:8001](=O)[c:8]2[c:7](O)[c:6]1[CH2:6001][CH:6002]([C:6003]([CH3:6004])([CH3:6005])O)O[c:5]1[c:10]3[c:4]([C@@H:101](O)[CH2:102][CH3:103])[cH:3][c:2](=O)o[c:9]23', 'CCCC(=O)c2c(O)c1CC(C(C)(C)O)Oc1c3c([C@@H](O)CC)cc(=O)oc23', '[CH3:14][CH2:18][CH2:46][C:206](=O)[c:105]2[c:163](O)[c:111]1[CH2:26][CH:94]([C:71]([CH3:25])([CH3:27])O)O[c:161]1[c:97]3[c:161]([C@@H:71](O)[CH2:31][CH3:10])[cH:105][c:161](=O)o[c:157]23', '28 30 C:8004 18.04 -5.13 C:103 16.81 -15.57 C:6004 13.92 -16.08 C:6005 11.80 -14.88 O 14.37 -7.25 O 20.47 -9.34 O 13.20 -9.35 O 19.25 -14.16 O 12.51 -16.08 C:3 19.25 -11.42 C:8003 16.81 -5.83 C:102 16.81 -14.16 C:8002 16.81 -7.25 C:6001 13.33 -12.37 O 15.31 -13.51 O 18.04 -9.34 C:8001 15.60 -7.95 C:7 14.37 -10.02 C:6 14.37 -11.42 C:4 18.04 -12.12 C:5 15.60 -12.12 C:8 15.60 -9.34 C:2 19.25 -10.02 C:9 16.81 -10.02 C:10 16.81 -11.42 C:101 18.04 -13.51 C:6002 13.92 -13.66 C:6003 13.20 -14.88 1 11 1 2 12 1 3 28 1 4 28 1 5 17 2 6 23 2 7 18 1 26 8 -1 9 28 1 10 20 2 10 23 1 11 13 1 12 26 1 13 17 1 14 19 1 14 27 1 15 21 1 15 27 1 16 23 1 16 24 1 17 22 1 18 19 1 18 22 2 19 21 2 20 25 1 20 26 1 21 25 1 22 24 1 24 25 2 27 28 1', '28 30 C 18.04 -5.13 C 16.81 -15.57 C 13.92 -16.08 C 11.80 -14.88 O 14.37 -7.25 O 20.47 -9.34 O 13.20 -9.35 O 19.25 -14.16 O 12.51 -16.08 C 19.25 -11.42 C 16.81 -5.83 C 16.81 -14.16 C 16.81 -7.25 C 13.33 -12.37 O 15.31 -13.51 O 18.04 -9.34 C 15.60 -7.95 C 14.37 -10.02 C 14.37 -11.42 C 18.04 -12.12 C 15.60 -12.12 C 15.60 -9.34 C 19.25 -10.02 C 16.81 -10.02 C 16.81 -11.42 C 18.04 -13.51 C 13.92 -13.66 C 13.20 -14.88 1 11 1 2 12 1 3 28 1 4 28 1 5 17 2 6 23 2 7 18 1 26 8 -1 9 28 1 10 20 2 10 23 1 11 13 1 12 26 1 13 17 1 14 19 1 14 27 1 15 21 1 15 27 1 16 23 1 16 24 1 17 22 1 18 19 1 18 22 2 19 21 2 20 25 1 20 26 1 21 25 1 22 24 1 24 25 2 27 28 1', '28 30 C:14 18.04 -5.13 C:10 16.81 -15.57 C:25 13.92 -16.08 C:27 11.80 -14.88 O 14.37 -7.25 O 20.47 -9.34 O 13.20 -9.35 O 19.25 -14.16 O 12.51 -16.08 C:105 19.25 -11.42 C:18 16.81 -5.83 C:31 16.81 -14.16 C:46 16.81 -7.25 C:26 13.33 -12.37 O 15.31 -13.51 O 18.04 -9.34 C:206 15.60 -7.95 C:163 14.37 -10.02 C:111 14.37 -11.42 C:161 18.04 -12.12 C:161 15.60 -12.12 C:105 15.60 -9.34 C:161 19.25 -10.02 C:157 16.81 -10.02 C:97 16.81 -11.42 C:71 18.04 -13.51 C:94 13.92 -13.66 C:71 13.20 -14.88 1 11 1 2 12 1 3 28 1 4 28 1 5 17 2 6 23 2 7 18 1 26 8 -1 9 28 1 10 20 2 10 23 1 11 13 1 12 26 1 13 17 1 14 19 1 14 27 1 15 21 1 15 27 1 16 23 1 16 24 1 17 22 1 18 19 1 18 22 2 19 21 2 20 25 1 20 26 1 21 25 1 22 24 1 24 25 2 27 28 1', 'C21H26O7', 390.22, 'C', 'cpb06_884_2', 2616, '', '', '1', 28, NULL, NULL),
(10134, 'Siamenol C', '9-(1-Hydroxypropyl)-4-hydroxy-5-(3-methyl-1-oxobutyl)-2-(1-hydroxy-1-methylethyl)-2,3-di-hydrofuro[2,3-f]chromene-7-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:103][CH2:102][C@H:101](O)[c:4]2[cH:3][c:2](=O)o[c:9]3[c:8]([C:8001](=O)[CH2:8002][CH:8003]([CH3:8005])[CH3:8004])[c:7](O)[c:6]1[CH2:6001][CH:6002]([C:6003]([CH3:6005])([CH3:6004])O)O[c:5]1[c:10]23', 'CC[C@H](O)c2cc(=O)oc3c(C(=O)CC(C)C)c(O)c1CC(C(C)(C)O)Oc1c23', '[CH3:11][CH2:31][C@H:71](O)[c:162]2[cH:105][c:161](=O)o[c:156]3[c:105]([C:205](=O)[CH2:53][CH:25]([CH3:23])[CH3:23])[c:163](O)[c:111]1[CH2:26][CH:94]([C:71]([CH3:28])([CH3:24])O)O[c:161]1[c:97]23', '29 31 C:103 16.82 -15.58 C:8005 15.61 -5.13 C:8004 18.05 -5.13 C:6005 11.81 -14.90 C:6004 13.94 -16.09 O 14.39 -7.26 O 20.48 -9.35 O 13.21 -9.36 O 19.26 -14.18 O 12.52 -16.09 C:3 19.26 -11.43 C:102 16.82 -14.18 C:8002 16.82 -7.26 C:6001 13.35 -12.38 O 15.32 -13.53 O 18.05 -9.35 C:8001 15.61 -7.96 C:7 14.39 -10.03 C:6 14.39 -11.43 C:4 18.05 -12.13 C:5 15.61 -12.13 C:8 15.61 -9.35 C:2 19.26 -10.03 C:9 16.82 -10.03 C:10 16.82 -11.43 C:8003 16.82 -5.84 C:101 18.05 -13.53 C:6002 13.94 -13.68 C:6003 13.21 -14.90 1 12 1 2 26 1 3 26 1 4 29 1 5 29 1 6 17 2 7 23 2 8 18 1 27 9 -1 10 29 1 11 20 2 11 23 1 12 27 1 13 17 1 13 26 1 14 19 1 14 28 1 15 21 1 15 28 1 16 23 1 16 24 1 17 22 1 18 19 1 18 22 2 19 21 2 20 25 1 20 27 1 21 25 1 22 24 1 24 25 2 28 29 1', '29 31 C 16.82 -15.58 C 15.61 -5.13 C 18.05 -5.13 C 11.81 -14.90 C 13.94 -16.09 O 14.39 -7.26 O 20.48 -9.35 O 13.21 -9.36 O 19.26 -14.18 O 12.52 -16.09 C 19.26 -11.43 C 16.82 -14.18 C 16.82 -7.26 C 13.35 -12.38 O 15.32 -13.53 O 18.05 -9.35 C 15.61 -7.96 C 14.39 -10.03 C 14.39 -11.43 C 18.05 -12.13 C 15.61 -12.13 C 15.61 -9.35 C 19.26 -10.03 C 16.82 -10.03 C 16.82 -11.43 C 16.82 -5.84 C 18.05 -13.53 C 13.94 -13.68 C 13.21 -14.90 1 12 1 2 26 1 3 26 1 4 29 1 5 29 1 6 17 2 7 23 2 8 18 1 27 9 -1 10 29 1 11 20 2 11 23 1 12 27 1 13 17 1 13 26 1 14 19 1 14 28 1 15 21 1 15 28 1 16 23 1 16 24 1 17 22 1 18 19 1 18 22 2 19 21 2 20 25 1 20 27 1 21 25 1 22 24 1 24 25 2 28 29 1', '29 31 C:11 16.82 -15.58 C:23 15.61 -5.13 C:23 18.05 -5.13 C:28 11.81 -14.90 C:24 13.94 -16.09 O 14.39 -7.26 O 20.48 -9.35 O 13.21 -9.36 O 19.26 -14.18 O 12.52 -16.09 C:105 19.26 -11.43 C:31 16.82 -14.18 C:53 16.82 -7.26 C:26 13.35 -12.38 O 15.32 -13.53 O 18.05 -9.35 C:205 15.61 -7.96 C:163 14.39 -10.03 C:111 14.39 -11.43 C:162 18.05 -12.13 C:161 15.61 -12.13 C:105 15.61 -9.35 C:161 19.26 -10.03 C:156 16.82 -10.03 C:97 16.82 -11.43 C:25 16.82 -5.84 C:71 18.05 -13.53 C:94 13.94 -13.68 C:71 13.21 -14.90 1 12 1 2 26 1 3 26 1 4 29 1 5 29 1 6 17 2 7 23 2 8 18 1 27 9 -1 10 29 1 11 20 2 11 23 1 12 27 1 13 17 1 13 26 1 14 19 1 14 28 1 15 21 1 15 28 1 16 23 1 16 24 1 17 22 1 18 19 1 18 22 2 19 21 2 20 25 1 20 27 1 21 25 1 22 24 1 24 25 2 28 29 1', 'C22H28O7', 404.231, 'C', 'cpb06_884_3', 2616, '', '', '1', 28, NULL, NULL),
(10135, 'Siamenol D', '9-(1-Hydroxypropyl)-4-hydroxy-5-(2-methyl-1-oxobutyl)-2-(1-hydroxy-1-methylethyl)-2,3-dihydrofuro[2,3-f]chromene-7-one', 'Chromans', 'Coumarins', '4-Propylcoumarins', '[CH3:8004][CH2:8003][CH:8002]([CH3:8005])[C:8001](=O)[c:8]2[c:7](O)[c:6]1[CH2:6001][CH:6002]([C:6003]([CH3:6004])([CH3:6005])O)O[c:5]1[c:10]3[c:4]([C@@H:101](O)[CH2:102][CH3:103])[cH:3][c:2](=O)o[c:9]23', 'CCC(C)C(=O)c2c(O)c1CC(C(C)(C)O)Oc1c3c([C@@H](O)CC)cc(=O)oc23', '[CH3:15][CH2:27][CH:46]([CH3:11])[C:210](=O)[c:104]2[c:163](O)[c:111]1[CH2:26][CH:94]([C:71]([CH3:25])([CH3:27])O)O[c:161]1[c:97]3[c:161]([C@@H:71](O)[CH2:31][CH3:10])[cH:105][c:161](=O)o[c:156]23', '29 31 C:8004 18.05 -5.13 C:103 16.81 -15.58 C:8005 18.05 -7.97 C:6004 13.93 -16.09 C:6005 11.82 -14.90 O 14.38 -7.27 O 20.48 -9.36 O 13.21 -9.37 O 19.26 -14.18 O 12.53 -16.09 C:3 19.26 -11.44 C:8003 16.81 -5.84 C:102 16.81 -14.18 C:6001 13.34 -12.39 O 15.31 -13.53 O 18.05 -9.36 C:8001 15.60 -7.97 C:7 14.38 -10.04 C:6 14.38 -11.44 C:4 18.05 -12.14 C:5 15.60 -12.14 C:8 15.60 -9.36 C:2 19.26 -10.04 C:9 16.81 -10.04 C:10 16.81 -11.44 C:8002 16.81 -7.27 C:101 18.05 -13.53 C:6002 13.93 -13.68 C:6003 13.21 -14.90 1 12 1 2 13 1 3 26 1 4 29 1 5 29 1 6 17 2 7 23 2 8 18 1 27 9 -1 10 29 1 11 20 2 11 23 1 12 26 1 13 27 1 14 19 1 14 28 1 15 21 1 15 28 1 16 23 1 16 24 1 17 22 1 17 26 1 18 19 1 18 22 2 19 21 2 20 25 1 20 27 1 21 25 1 22 24 1 24 25 2 28 29 1', '29 31 C 18.05 -5.13 C 16.81 -15.58 C 18.05 -7.97 C 13.93 -16.09 C 11.82 -14.90 O 14.38 -7.27 O 20.48 -9.36 O 13.21 -9.37 O 19.26 -14.18 O 12.53 -16.09 C 19.26 -11.44 C 16.81 -5.84 C 16.81 -14.18 C 13.34 -12.39 O 15.31 -13.53 O 18.05 -9.36 C 15.60 -7.97 C 14.38 -10.04 C 14.38 -11.44 C 18.05 -12.14 C 15.60 -12.14 C 15.60 -9.36 C 19.26 -10.04 C 16.81 -10.04 C 16.81 -11.44 C 16.81 -7.27 C 18.05 -13.53 C 13.93 -13.68 C 13.21 -14.90 1 12 1 2 13 1 3 26 1 4 29 1 5 29 1 6 17 2 7 23 2 8 18 1 27 9 -1 10 29 1 11 20 2 11 23 1 12 26 1 13 27 1 14 19 1 14 28 1 15 21 1 15 28 1 16 23 1 16 24 1 17 22 1 17 26 1 18 19 1 18 22 2 19 21 2 20 25 1 20 27 1 21 25 1 22 24 1 24 25 2 28 29 1', '29 31 C:15 18.05 -5.13 C:10 16.81 -15.58 C:11 18.05 -7.97 C:25 13.93 -16.09 C:27 11.82 -14.90 O 14.38 -7.27 O 20.48 -9.36 O 13.21 -9.37 O 19.26 -14.18 O 12.53 -16.09 C:105 19.26 -11.44 C:27 16.81 -5.84 C:31 16.81 -14.18 C:26 13.34 -12.39 O 15.31 -13.53 O 18.05 -9.36 C:210 15.60 -7.97 C:163 14.38 -10.04 C:111 14.38 -11.44 C:161 18.05 -12.14 C:161 15.60 -12.14 C:104 15.60 -9.36 C:161 19.26 -10.04 C:156 16.81 -10.04 C:97 16.81 -11.44 C:46 16.81 -7.27 C:71 18.05 -13.53 C:94 13.93 -13.68 C:71 13.21 -14.90 1 12 1 2 13 1 3 26 1 4 29 1 5 29 1 6 17 2 7 23 2 8 18 1 27 9 -1 10 29 1 11 20 2 11 23 1 12 26 1 13 27 1 14 19 1 14 28 1 15 21 1 15 28 1 16 23 1 16 24 1 17 22 1 17 26 1 18 19 1 18 22 2 19 21 2 20 25 1 20 27 1 21 25 1 22 24 1 24 25 2 28 29 1', 'C22H28O7', 404.231, 'C', 'cpb06_884_4', 2616, '', '', '2', 28, NULL, NULL),
(10136, '', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:103001]O[c:103]3[cH:102][c:101]([c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O[CH3:5001])[c:6](O[CH3:6001])[c:7](O[CH3:7001])[cH:8][c:9]1o2)[cH:106][cH:105][c:104]3O', 'COc3cc(c2cc(=O)c1c(OC)c(OC)c(OC)cc1o2)ccc3O', '[CH3:61]O[c:150]3[cH:110][c:122]([c:161]2[cH:106][c:176](=O)[c:112]1[c:154](O[CH3:61])[c:140](O[CH3:56])[c:157](O[CH3:62])[cH:97][c:151]1o2)[cH:120][cH:116][c:148]3O', '26 28 C:103001 20.98 -6.01 C:7001 11.28 -8.81 C:6001 10.07 -12.30 C:5001 12.51 -15.12 O 16.13 -14.41 O 22.19 -8.11 C:105 20.98 -10.21 C:106 19.77 -10.91 C:102 18.56 -8.81 C:3 17.34 -12.31 C:8 13.72 -10.21 O 19.77 -6.71 O 11.28 -10.21 O 11.28 -13.01 O 13.72 -14.41 O 16.13 -10.21 C:104 20.98 -8.81 C:101 18.56 -10.21 C:103 19.77 -8.11 C:7 12.49 -10.91 C:2 17.34 -10.91 C:6 12.51 -12.31 C:5 13.72 -13.01 C:4 16.13 -13.01 C:9 14.92 -10.91 C:10 14.92 -12.31 1 12 1 2 13 1 3 14 1 4 15 1 5 24 2 6 17 1 7 8 1 7 17 2 8 18 2 9 18 1 9 19 2 10 21 2 10 24 1 11 20 1 11 25 2 12 19 1 13 20 1 14 22 1 15 23 1 16 21 1 16 25 1 17 19 1 18 21 1 20 22 2 22 23 1 23 26 2 24 26 1 25 26 1', '26 28 C 20.98 -6.01 C 11.28 -8.81 C 10.07 -12.30 C 12.51 -15.12 O 16.13 -14.41 O 22.19 -8.11 C 20.98 -10.21 C 19.77 -10.91 C 18.56 -8.81 C 17.34 -12.31 C 13.72 -10.21 O 19.77 -6.71 O 11.28 -10.21 O 11.28 -13.01 O 13.72 -14.41 O 16.13 -10.21 C 20.98 -8.81 C 18.56 -10.21 C 19.77 -8.11 C 12.49 -10.91 C 17.34 -10.91 C 12.51 -12.31 C 13.72 -13.01 C 16.13 -13.01 C 14.92 -10.91 C 14.92 -12.31 1 12 1 2 13 1 3 14 1 4 15 1 5 24 2 6 17 1 7 8 1 7 17 2 8 18 2 9 18 1 9 19 2 10 21 2 10 24 1 11 20 1 11 25 2 12 19 1 13 20 1 14 22 1 15 23 1 16 21 1 16 25 1 17 19 1 18 21 1 20 22 2 22 23 1 23 26 2 24 26 1 25 26 1', '26 28 C:61 20.98 -6.01 C:62 11.28 -8.81 C:56 10.07 -12.30 C:61 12.51 -15.12 O 16.13 -14.41 O 22.19 -8.11 C:116 20.98 -10.21 C:120 19.77 -10.91 C:110 18.56 -8.81 C:106 17.34 -12.31 C:97 13.72 -10.21 O 19.77 -6.71 O 11.28 -10.21 O 11.28 -13.01 O 13.72 -14.41 O 16.13 -10.21 C:148 20.98 -8.81 C:122 18.56 -10.21 C:150 19.77 -8.11 C:157 12.49 -10.91 C:161 17.34 -10.91 C:140 12.51 -12.31 C:154 13.72 -13.01 C:176 16.13 -13.01 C:151 14.92 -10.91 C:112 14.92 -12.31 1 12 1 2 13 1 3 14 1 4 15 1 5 24 2 6 17 1 7 8 1 7 17 2 8 18 2 9 18 1 9 19 2 10 21 2 10 24 1 11 20 1 11 25 2 12 19 1 13 20 1 14 22 1 15 23 1 16 21 1 16 25 1 17 19 1 18 21 1 20 22 2 22 23 1 23 26 2 24 26 1 25 26 1', 'C19H18O7', 358.199, 'D', '3_291', 2617, '', '', '3', 1, NULL, NULL),
(10137, 'Eupatorin', '5,3’-Dihydroxy-6,7,4’-trimetoxyflavone', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[c:6](O[CH3:6001])[c:7](O[CH3:7001])[cH:8][c:9]1o2)[cH:102][c:103]3O', 'COc3ccc(c2cc(=O)c1c(O)c(OC)c(OC)cc1o2)cc3O', '[CH3:60]O[c:151]3[cH:113][cH:118][c:123]([c:164]2[cH:103][c:182](=O)[c:112]1[c:153](O)[c:132](O[CH3:56])[c:159](O[CH3:56])[cH:91][c:152]1o2)[cH:105][c:147]3O', '25 27 C:7001 10.66 -6.29 C:6001 9.45 -9.78 O 15.51 -11.89 O 21.57 -5.59 C:105 20.36 -7.69 C:106 19.15 -8.39 C:102 17.94 -6.29 C:3 16.72 -9.79 C:8 13.09 -7.69 O 19.15 -4.19 O 10.66 -7.69 O 10.66 -10.49 O 13.10 -11.89 O 15.51 -7.69 C:104 20.36 -6.29 C:101 17.94 -7.69 C:103 19.15 -5.59 C:7 11.87 -8.39 C:2 16.72 -8.39 C:6 11.87 -9.79 C:5 13.09 -10.49 C:4 15.51 -10.49 C:9 14.30 -8.39 C:10 14.30 -9.79 C:104001 22.79 -6.29 1 11 1 2 12 1 3 22 2 4 15 1 5 6 1 5 15 2 6 16 2 7 16 1 7 17 2 8 19 2 8 22 1 9 18 1 9 23 2 10 17 1 11 18 1 12 20 1 13 21 1 14 19 1 14 23 1 15 17 1 16 19 1 18 20 2 20 21 1 21 24 2 22 24 1 23 24 1 4 25 1', '25 27 C 10.66 -6.29 C 9.45 -9.78 O 15.51 -11.89 O 21.57 -5.59 C 20.36 -7.69 C 19.15 -8.39 C 17.94 -6.29 C 16.72 -9.79 C 13.09 -7.69 O 19.15 -4.19 O 10.66 -7.69 O 10.66 -10.49 O 13.10 -11.89 O 15.51 -7.69 C 20.36 -6.29 C 17.94 -7.69 C 19.15 -5.59 C 11.87 -8.39 C 16.72 -8.39 C 11.87 -9.79 C 13.09 -10.49 C 15.51 -10.49 C 14.30 -8.39 C 14.30 -9.79 C 22.79 -6.29 1 11 1 2 12 1 3 22 2 4 15 1 5 6 1 5 15 2 6 16 2 7 16 1 7 17 2 8 19 2 8 22 1 9 18 1 9 23 2 10 17 1 11 18 1 12 20 1 13 21 1 14 19 1 14 23 1 15 17 1 16 19 1 18 20 2 20 21 1 21 24 2 22 24 1 23 24 1 4 25 1', '25 27 C:56 10.66 -6.29 C:56 9.45 -9.78 O 15.51 -11.89 O 21.57 -5.59 C:113 20.36 -7.69 C:118 19.15 -8.39 C:105 17.94 -6.29 C:103 16.72 -9.79 C:91 13.09 -7.69 O 19.15 -4.19 O 10.66 -7.69 O 10.66 -10.49 O 13.10 -11.89 O 15.51 -7.69 C:151 20.36 -6.29 C:123 17.94 -7.69 C:147 19.15 -5.59 C:159 11.87 -8.39 C:164 16.72 -8.39 C:132 11.87 -9.79 C:153 13.09 -10.49 C:182 15.51 -10.49 C:152 14.30 -8.39 C:112 14.30 -9.79 C:60 22.79 -6.29 1 11 1 2 12 1 3 22 2 4 15 1 5 6 1 5 15 2 6 16 2 7 16 1 7 17 2 8 19 2 8 22 1 9 18 1 9 23 2 10 17 1 11 18 1 12 20 1 13 21 1 14 19 1 14 23 1 15 17 1 16 19 1 18 20 2 20 21 1 21 24 2 22 24 1 23 24 1 4 25 1', 'C18H16O7', 344.188, 'D', '3_292', 2617, '', '', '3', 1, NULL, NULL),
(10138, '', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:7001]O[c:7]3[cH:8][c:9]2o[c:2]([c:101]1[cH:106][cH:105][c:104](O)[c:103](O)[cH:102]1)[cH:3][c:4](=O)[c:10]2[c:5](O[CH3:5001])[c:6]3O[CH3:6001]', 'COc3cc2oc(c1ccc(O)c(O)c1)cc(=O)c2c(OC)c3OC', '[CH3:62]O[c:157]3[cH:97][c:152]2o[c:160]([c:122]1[cH:118][cH:116][c:149](O)[c:146](O)[cH:113]1)[cH:105][c:176](=O)[c:112]2[c:154](O[CH3:61])[c:140]3O[CH3:56]', '25 27 C:7001 10.72 -5.95 C:6001 9.51 -9.44 C:5001 11.95 -12.26 O 15.57 -11.55 O 21.63 -5.25 O 19.21 -3.85 C:105 20.42 -7.35 C:106 19.21 -8.05 C:102 18.00 -5.95 C:3 16.78 -9.45 C:8 13.15 -7.35 O 10.72 -7.35 O 10.72 -10.15 O 13.16 -11.55 O 15.57 -7.35 C:104 20.42 -5.95 C:103 19.21 -5.25 C:101 18.00 -7.35 C:7 11.93 -8.05 C:2 16.78 -8.05 C:6 11.93 -9.45 C:5 13.15 -10.15 C:4 15.57 -10.15 C:9 14.36 -8.05 C:10 14.36 -9.45 1 12 1 2 13 1 3 14 1 4 23 2 5 16 1 6 17 1 7 8 1 7 16 2 8 18 2 9 17 2 9 18 1 10 20 2 10 23 1 11 19 1 11 24 2 12 19 1 13 21 1 14 22 1 15 20 1 15 24 1 16 17 1 18 20 1 19 21 2 21 22 1 22 25 2 23 25 1 24 25 1', '25 27 C 10.72 -5.95 C 9.51 -9.44 C 11.95 -12.26 O 15.57 -11.55 O 21.63 -5.25 O 19.21 -3.85 C 20.42 -7.35 C 19.21 -8.05 C 18.00 -5.95 C 16.78 -9.45 C 13.15 -7.35 O 10.72 -7.35 O 10.72 -10.15 O 13.16 -11.55 O 15.57 -7.35 C 20.42 -5.95 C 19.21 -5.25 C 18.00 -7.35 C 11.93 -8.05 C 16.78 -8.05 C 11.93 -9.45 C 13.15 -10.15 C 15.57 -10.15 C 14.36 -8.05 C 14.36 -9.45 1 12 1 2 13 1 3 14 1 4 23 2 5 16 1 6 17 1 7 8 1 7 16 2 8 18 2 9 17 2 9 18 1 10 20 2 10 23 1 11 19 1 11 24 2 12 19 1 13 21 1 14 22 1 15 20 1 15 24 1 16 17 1 18 20 1 19 21 2 21 22 1 22 25 2 23 25 1 24 25 1', '25 27 C:62 10.72 -5.95 C:56 9.51 -9.44 C:61 11.95 -12.26 O 15.57 -11.55 O 21.63 -5.25 O 19.21 -3.85 C:116 20.42 -7.35 C:118 19.21 -8.05 C:113 18.00 -5.95 C:105 16.78 -9.45 C:97 13.15 -7.35 O 10.72 -7.35 O 10.72 -10.15 O 13.16 -11.55 O 15.57 -7.35 C:149 20.42 -5.95 C:146 19.21 -5.25 C:122 18.00 -7.35 C:157 11.93 -8.05 C:160 16.78 -8.05 C:140 11.93 -9.45 C:154 13.15 -10.15 C:176 15.57 -10.15 C:152 14.36 -8.05 C:112 14.36 -9.45 1 12 1 2 13 1 3 14 1 4 23 2 5 16 1 6 17 1 7 8 1 7 16 2 8 18 2 9 17 2 9 18 1 10 20 2 10 23 1 11 19 1 11 24 2 12 19 1 13 21 1 14 22 1 15 20 1 15 24 1 16 17 1 18 20 1 19 21 2 21 22 1 22 25 2 23 25 1 24 25 1', 'C18H16O7', 344.188, 'D', '3_293', 2617, '', '', '3', 1, NULL, NULL),
(10139, 'Complavin A', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:103001]O[c:103]3[cH:102][c:101]([c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[cH:6][c:7](O)[cH:8][c:9]1o2)[cH:106][cH:105][c:104]3O', 'COc3cc(c2cc(=O)c1c(O)cc(O)cc1o2)ccc3O', '[CH3:61]O[c:149]3[cH:111][c:124]([c:160]2[cH:104][c:183](=O)[c:105]1[c:162](O)[cH:122][c:165](O)[cH:94][c:157]1o2)[cH:121][cH:116][c:151]3O', '22 24 C:103001 20.35 -6.39 O 15.51 -14.79 O 10.66 -10.59 O 21.56 -8.48 O 13.10 -14.79 C:105 20.35 -10.59 C:106 19.14 -11.29 C:6 11.87 -12.69 C:102 17.93 -9.19 C:3 16.72 -12.69 C:8 13.09 -10.59 O 19.14 -7.09 O 15.51 -10.59 C:7 11.87 -11.29 C:104 20.35 -9.19 C:5 13.10 -13.39 C:101 17.93 -10.59 C:103 19.14 -8.49 C:2 16.72 -11.29 C:4 15.51 -13.39 C:9 14.30 -11.29 C:10 14.30 -12.69 1 12 1 2 20 2 3 14 1 4 15 1 5 16 1 6 7 1 6 15 2 7 17 2 8 14 2 8 16 1 9 17 1 9 18 2 10 19 2 10 20 1 11 14 1 11 21 2 12 18 1 13 19 1 13 21 1 15 18 1 16 22 2 17 19 1 20 22 1 21 22 1', '22 24 C 20.35 -6.39 O 15.51 -14.79 O 10.66 -10.59 O 21.56 -8.48 O 13.10 -14.79 C 20.35 -10.59 C 19.14 -11.29 C 11.87 -12.69 C 17.93 -9.19 C 16.72 -12.69 C 13.09 -10.59 O 19.14 -7.09 O 15.51 -10.59 C 11.87 -11.29 C 20.35 -9.19 C 13.10 -13.39 C 17.93 -10.59 C 19.14 -8.49 C 16.72 -11.29 C 15.51 -13.39 C 14.30 -11.29 C 14.30 -12.69 1 12 1 2 20 2 3 14 1 4 15 1 5 16 1 6 7 1 6 15 2 7 17 2 8 14 2 8 16 1 9 17 1 9 18 2 10 19 2 10 20 1 11 14 1 11 21 2 12 18 1 13 19 1 13 21 1 15 18 1 16 22 2 17 19 1 20 22 1 21 22 1', '22 24 C:61 20.35 -6.39 O 15.51 -14.79 O 10.66 -10.59 O 21.56 -8.48 O 13.10 -14.79 C:116 20.35 -10.59 C:121 19.14 -11.29 C:122 11.87 -12.69 C:111 17.93 -9.19 C:104 16.72 -12.69 C:94 13.09 -10.59 O 19.14 -7.09 O 15.51 -10.59 C:165 11.87 -11.29 C:151 20.35 -9.19 C:162 13.10 -13.39 C:124 17.93 -10.59 C:149 19.14 -8.49 C:160 16.72 -11.29 C:183 15.51 -13.39 C:157 14.30 -11.29 C:105 14.30 -12.69 1 12 1 2 20 2 3 14 1 4 15 1 5 16 1 6 7 1 6 15 2 7 17 2 8 14 2 8 16 1 9 17 1 9 18 2 10 19 2 10 20 1 11 14 1 11 21 2 12 18 1 13 19 1 13 21 1 15 18 1 16 22 2 17 19 1 20 22 1 21 22 1', 'C16H12O6', 300.168, 'C', '3_294', 1736, '', '', '3', 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
(10141, 'Sinensetin', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O[CH3:5001])[c:6](O[CH3:6001])[c:7](O[CH3:7001])[cH:8][c:9]1o2)[cH:102][c:103]3O[CH3:103001]', 'COc3ccc(c2cc(=O)c1c(OC)c(OC)c(OC)cc1o2)cc3OC', '[CH3:9999]O[c:152]3[cH:113][cH:120][c:121]([c:161]2[cH:107][c:177](=O)[c:109]1[c:153](O[CH3:9999])[c:140](O[CH3:9999])[c:158](O[CH3:9999])[cH:96][c:155]1o2)[cH:111][c:149]3O[CH3:9999]', '27 29 C:103001 19.80 -3.48 O 14.95 -11.89 O 10.11 -7.69 O 12.54 -11.89 C:105 19.80 -7.69 C:104 19.80 -6.28 C:106 18.59 -8.39 C:6 11.31 -9.79 C:102 17.37 -6.28 C:3 16.15 -9.79 C:8 12.53 -7.69 O 18.59 -4.18 O 14.95 -7.69 C:7 11.31 -8.39 C:103 18.59 -5.58 C:5 12.53 -10.49 C:101 17.37 -7.69 C:2 16.15 -8.39 C:4 14.95 -10.49 C:9 13.74 -8.39 C:10 13.74 -9.79 C:5001 11.34 -12.60 C:7001 10.11 -6.29 O 21.01 -5.57 C:104001 22.23 -6.26 O 10.10 -10.48 C:6001 8.89 -9.78 1 12 1 2 19 2 3 14 1 4 16 1 5 6 2 5 7 1 6 15 1 7 17 2 8 14 2 8 16 1 9 15 2 9 17 1 10 18 2 10 19 1 11 14 1 11 20 2 12 15 1 13 18 1 13 20 1 16 21 2 17 18 1 19 21 1 20 21 1 4 22 1 3 23 1 6 24 1 24 25 1 8 26 1 26 27 1', '27 29 C 19.80 -3.48 O 14.95 -11.89 O 10.11 -7.69 O 12.54 -11.89 C 19.80 -7.69 C 19.80 -6.28 C 18.59 -8.39 C 11.31 -9.79 C 17.37 -6.28 C 16.15 -9.79 C 12.53 -7.69 O 18.59 -4.18 O 14.95 -7.69 C 11.31 -8.39 C 18.59 -5.58 C 12.53 -10.49 C 17.37 -7.69 C 16.15 -8.39 C 14.95 -10.49 C 13.74 -8.39 C 13.74 -9.79 C 11.34 -12.60 C 10.11 -6.29 O 21.01 -5.57 C 22.23 -6.26 O 10.10 -10.48 C 8.89 -9.78 1 12 1 2 19 2 3 14 1 4 16 1 5 6 2 5 7 1 6 15 1 7 17 2 8 14 2 8 16 1 9 15 2 9 17 1 10 18 2 10 19 1 11 14 1 11 20 2 12 15 1 13 18 1 13 20 1 16 21 2 17 18 1 19 21 1 20 21 1 4 22 1 3 23 1 6 24 1 24 25 1 8 26 1 26 27 1', '27 29 C 19.80 -3.48 O 14.95 -11.89 O 10.11 -7.69 O 12.54 -11.89 C:113 19.80 -7.69 C:152 19.80 -6.28 C:120 18.59 -8.39 C:140 11.31 -9.79 C:111 17.37 -6.28 C:107 16.15 -9.79 C:96 12.53 -7.69 O 18.59 -4.18 O 14.95 -7.69 C:158 11.31 -8.39 C:149 18.59 -5.58 C:153 12.53 -10.49 C:121 17.37 -7.69 C:161 16.15 -8.39 C:177 14.95 -10.49 C:155 13.74 -8.39 C:109 13.74 -9.79 C 11.34 -12.60 C 10.11 -6.29 O 21.01 -5.57 C 22.23 -6.26 O 10.10 -10.48 C 8.89 -9.78 1 12 1 2 19 2 3 14 1 4 16 1 5 6 2 5 7 1 6 15 1 7 17 2 8 14 2 8 16 1 9 15 2 9 17 1 10 18 2 10 19 1 11 14 1 11 20 2 12 15 1 13 18 1 13 20 1 16 21 2 17 18 1 19 21 1 20 21 1 4 22 1 3 23 1 6 24 1 24 25 1 8 26 1 26 27 1', 'C20H20O7', 372.21, 'D', '3_296', 2619, '', '', '3', 1, NULL, NULL),
(10142, 'Canniflavin A; Canniflavone-2', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:103001]O[c:103]3[cH:102][c:101]([c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[c:6]([CH2:6001][CH:6002]=[C:6003]([CH3:6103])[CH2:6004][CH2:6005][CH:6006]=[C:6007]([CH3:6008])[CH3:6107])[c:7](O)[cH:8][c:9]1o2)[cH:106][cH:105][c:104]3O', 'COc3cc(c2cc(=O)c1c(O)c(CC=C(C)CCC=C(C)C)c(O)cc1o2)ccc3O', '[CH3:57]O[c:152]3[cH:111][c:123]([c:164]2[cH:104][c:182](=O)[c:104]1[c:159](O)[c:112]([CH2:9999][CH:9999]=[C:9999]([CH3:9999])[CH2:9999][CH2:9999][CH:9999]=[C:9999]([CH3:9999])[CH3:9999])[c:159](O)[cH:94][c:163]1o2)[cH:121][cH:117][c:149]3O', '32 34 C:103001 22.82 -3.25 C:6008 9.48 -17.93 C:6107 8.27 -15.83 C:6103 10.70 -11.65 O 17.96 -11.66 O 24.03 -5.34 O 13.12 -7.46 O 15.55 -11.66 C:6006 10.70 -15.83 C:6002 13.12 -11.65 C:105 22.82 -7.46 C:106 21.60 -8.16 C:102 20.37 -6.05 C:3 19.16 -9.56 C:8 15.55 -7.46 C:6005 10.70 -14.44 C:6001 13.12 -10.25 C:6004 11.91 -13.74 O 21.60 -3.95 O 17.96 -7.46 C:6007 9.48 -16.53 C:6003 11.91 -12.35 C:104 22.82 -6.05 C:7 14.33 -8.16 C:101 20.37 -7.46 C:5 15.55 -10.26 C:103 21.60 -5.35 C:2 19.16 -8.16 C:6 14.33 -9.56 C:4 17.96 -10.26 C:9 16.75 -8.16 C:10 16.75 -9.56 1 19 1 2 21 1 3 21 1 4 22 1 5 30 2 6 23 1 7 24 1 8 26 1 9 16 1 9 21 2 10 17 1 10 22 2 11 12 1 11 23 2 12 25 2 13 25 1 13 27 2 14 28 2 14 30 1 15 24 1 15 31 2 16 18 1 17 29 1 18 22 1 19 27 1 20 28 1 20 31 1 23 27 1 24 29 2 25 28 1 26 29 1 26 32 2 30 32 1 31 32 1', '32 34 C 22.82 -3.25 C 9.48 -17.93 C 8.27 -15.83 C 10.70 -11.65 O 17.96 -11.66 O 24.03 -5.34 O 13.12 -7.46 O 15.55 -11.66 C 10.70 -15.83 C 13.12 -11.65 C 22.82 -7.46 C 21.60 -8.16 C 20.37 -6.05 C 19.16 -9.56 C 15.55 -7.46 C 10.70 -14.44 C 13.12 -10.25 C 11.91 -13.74 O 21.60 -3.95 O 17.96 -7.46 C 9.48 -16.53 C 11.91 -12.35 C 22.82 -6.05 C 14.33 -8.16 C 20.37 -7.46 C 15.55 -10.26 C 21.60 -5.35 C 19.16 -8.16 C 14.33 -9.56 C 17.96 -10.26 C 16.75 -8.16 C 16.75 -9.56 1 19 1 2 21 1 3 21 1 4 22 1 5 30 2 6 23 1 7 24 1 8 26 1 9 16 1 9 21 2 10 17 1 10 22 2 11 12 1 11 23 2 12 25 2 13 25 1 13 27 2 14 28 2 14 30 1 15 24 1 15 31 2 16 18 1 17 29 1 18 22 1 19 27 1 20 28 1 20 31 1 23 27 1 24 29 2 25 28 1 26 29 1 26 32 2 30 32 1 31 32 1', '32 34 C:57 22.82 -3.25 C 9.48 -17.93 C 8.27 -15.83 C 10.70 -11.65 O 17.96 -11.66 O 24.03 -5.34 O 13.12 -7.46 O 15.55 -11.66 C 10.70 -15.83 C 13.12 -11.65 C:117 22.82 -7.46 C:121 21.60 -8.16 C:111 20.37 -6.05 C:104 19.16 -9.56 C:94 15.55 -7.46 C 10.70 -14.44 C 13.12 -10.25 C 11.91 -13.74 O 21.60 -3.95 O 17.96 -7.46 C 9.48 -16.53 C 11.91 -12.35 C:149 22.82 -6.05 C:159 14.33 -8.16 C:123 20.37 -7.46 C:159 15.55 -10.26 C:152 21.60 -5.35 C:164 19.16 -8.16 C:112 14.33 -9.56 C:182 17.96 -10.26 C:163 16.75 -8.16 C:104 16.75 -9.56 1 19 1 2 21 1 3 21 1 4 22 1 5 30 2 6 23 1 7 24 1 8 26 1 9 16 1 9 21 2 10 17 1 10 22 2 11 12 1 11 23 2 12 25 2 13 25 1 13 27 2 14 28 2 14 30 1 15 24 1 15 31 2 16 18 1 17 29 1 18 22 1 19 27 1 20 28 1 20 31 1 23 27 1 24 29 2 25 28 1 26 29 1 26 32 2 30 32 1 31 32 1', 'C26H28O6', 436.275, 'D', '3_297', 2620, '', '', '3', 1, NULL, NULL),
(10143, 'Wightin', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:7001]O[c:7]3[cH:6][c:5](O)[c:10]2[c:4](=O)[cH:3][c:2]([c:101]1[cH:106][cH:105][cH:104][c:103](O)[c:102]1O[CH3:102001])o[c:9]2[c:8]3O[CH3:8001]', 'COc3cc(O)c2c(=O)cc(c1cccc(O)c1OC)oc2c3OC', '[CH3:9999]O[c:159]3[cH:96][c:157](O)[c:104]2[c:182](=O)[cH:109][c:163]([c:125]1[cH:125][cH:120][cH:119][c:151](O)[c:146]1O[CH3:9999])o[c:149]2[c:128]3O[CH3:9999]', '25 27 C:7001 10.00 -6.29 C:102001 16.08 -4.19 C:8001 13.65 -5.60 O 14.85 -11.89 O 18.50 -4.19 O 12.44 -11.89 C:105 19.71 -7.69 C:104 19.71 -6.29 C:106 18.50 -8.39 C:6 11.21 -9.79 C:3 16.07 -9.79 O 10.00 -7.69 O 16.08 -5.59 O 12.44 -6.29 O 14.85 -7.69 C:103 18.50 -5.59 C:5 12.43 -10.49 C:7 11.21 -8.39 C:2 16.07 -8.39 C:101 17.29 -7.69 C:102 17.29 -6.29 C:8 12.43 -7.69 C:4 14.85 -10.49 C:9 13.64 -8.39 C:10 13.64 -9.79 1 12 1 2 13 1 3 14 1 4 23 2 5 16 1 6 17 1 7 8 2 7 9 1 8 16 1 9 20 2 10 17 1 10 18 2 11 19 2 11 23 1 12 18 1 13 21 1 14 22 1 15 19 1 15 24 1 16 21 2 17 25 2 18 22 1 19 20 1 20 21 1 22 24 2 23 25 1 24 25 1', '25 27 C 10.00 -6.29 C 16.08 -4.19 C 13.65 -5.60 O 14.85 -11.89 O 18.50 -4.19 O 12.44 -11.89 C 19.71 -7.69 C 19.71 -6.29 C 18.50 -8.39 C 11.21 -9.79 C 16.07 -9.79 O 10.00 -7.69 O 16.08 -5.59 O 12.44 -6.29 O 14.85 -7.69 C 18.50 -5.59 C 12.43 -10.49 C 11.21 -8.39 C 16.07 -8.39 C 17.29 -7.69 C 17.29 -6.29 C 12.43 -7.69 C 14.85 -10.49 C 13.64 -8.39 C 13.64 -9.79 1 12 1 2 13 1 3 14 1 4 23 2 5 16 1 6 17 1 7 8 2 7 9 1 8 16 1 9 20 2 10 17 1 10 18 2 11 19 2 11 23 1 12 18 1 13 21 1 14 22 1 15 19 1 15 24 1 16 21 2 17 25 2 18 22 1 19 20 1 20 21 1 22 24 2 23 25 1 24 25 1', '25 27 C 10.00 -6.29 C 16.08 -4.19 C 13.65 -5.60 O 14.85 -11.89 O 18.50 -4.19 O 12.44 -11.89 C:120 19.71 -7.69 C:119 19.71 -6.29 C:125 18.50 -8.39 C:96 11.21 -9.79 C:109 16.07 -9.79 O 10.00 -7.69 O 16.08 -5.59 O 12.44 -6.29 O 14.85 -7.69 C:151 18.50 -5.59 C:157 12.43 -10.49 C:159 11.21 -8.39 C:163 16.07 -8.39 C:125 17.29 -7.69 C:146 17.29 -6.29 C:128 12.43 -7.69 C:182 14.85 -10.49 C:149 13.64 -8.39 C:104 13.64 -9.79 1 12 1 2 13 1 3 14 1 4 23 2 5 16 1 6 17 1 7 8 2 7 9 1 8 16 1 9 20 2 10 17 1 10 18 2 11 19 2 11 23 1 12 18 1 13 21 1 14 22 1 15 19 1 15 24 1 16 21 2 17 25 2 18 22 1 19 20 1 20 21 1 22 24 2 23 25 1 24 25 1', 'C18H16O7', 344.188, 'D', '3_298', 2619, '', '', '3', 1, NULL, NULL),
(10144, '', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:106001]O[c:106]1[cH:105][cH:104][cH:103][c:102](O[CH3:102001])[c:101]1[c:2]3[cH:3][c:4](=O)[c:10]2[c:5](O)[cH:6][c:7](O)[c:8](O[CH3:8001])[c:9]2o3', 'COc1cccc(OC)c1c3cc(=O)c2c(O)cc(O)c(OC)c2o3', '[CH3:9999]O[c:158]1[cH:105][cH:133][cH:105][c:158](O[CH3:61])[c:110]1[c:161]3[cH:112][c:182](=O)[c:104]2[c:157](O)[cH:99][c:157](O)[c:128](O[CH3:56])[c:151]2o3', '25 27 C:106001 21.00 -13.04 C:102001 17.33 -6.75 C:8001 14.91 -8.16 O 16.12 -14.44 O 11.27 -10.24 O 13.71 -14.44 C:104 20.99 -8.85 C:105 21.00 -10.24 C:103 19.78 -8.15 C:6 12.48 -12.34 C:3 17.33 -12.34 O 19.78 -12.34 O 17.33 -8.15 O 13.71 -8.85 O 16.12 -10.24 C:7 12.48 -10.94 C:5 13.71 -13.04 C:106 19.78 -10.94 C:102 18.55 -8.85 C:2 17.33 -10.94 C:8 13.71 -10.24 C:101 18.55 -10.24 C:4 16.12 -13.04 C:9 14.91 -10.94 C:10 14.91 -12.34 1 12 1 2 13 1 3 14 1 4 23 2 5 16 1 6 17 1 7 8 2 7 9 1 8 18 1 9 19 2 10 16 2 10 17 1 11 20 2 11 23 1 12 18 1 13 19 1 14 21 1 15 20 1 15 24 1 16 21 1 17 25 2 18 22 2 19 22 1 20 22 1 21 24 2 23 25 1 24 25 1', '25 27 C 21.00 -13.04 C 17.33 -6.75 C 14.91 -8.16 O 16.12 -14.44 O 11.27 -10.24 O 13.71 -14.44 C 20.99 -8.85 C 21.00 -10.24 C 19.78 -8.15 C 12.48 -12.34 C 17.33 -12.34 O 19.78 -12.34 O 17.33 -8.15 O 13.71 -8.85 O 16.12 -10.24 C 12.48 -10.94 C 13.71 -13.04 C 19.78 -10.94 C 18.55 -8.85 C 17.33 -10.94 C 13.71 -10.24 C 18.55 -10.24 C 16.12 -13.04 C 14.91 -10.94 C 14.91 -12.34 1 12 1 2 13 1 3 14 1 4 23 2 5 16 1 6 17 1 7 8 2 7 9 1 8 18 1 9 19 2 10 16 2 10 17 1 11 20 2 11 23 1 12 18 1 13 19 1 14 21 1 15 20 1 15 24 1 16 21 1 17 25 2 18 22 2 19 22 1 20 22 1 21 24 2 23 25 1 24 25 1', '25 27 C 21.00 -13.04 C:61 17.33 -6.75 C:56 14.91 -8.16 O 16.12 -14.44 O 11.27 -10.24 O 13.71 -14.44 C:133 20.99 -8.85 C:105 21.00 -10.24 C:105 19.78 -8.15 C:99 12.48 -12.34 C:112 17.33 -12.34 O 19.78 -12.34 O 17.33 -8.15 O 13.71 -8.85 O 16.12 -10.24 C:157 12.48 -10.94 C:157 13.71 -13.04 C:158 19.78 -10.94 C:158 18.55 -8.85 C:161 17.33 -10.94 C:128 13.71 -10.24 C:110 18.55 -10.24 C:182 16.12 -13.04 C:151 14.91 -10.94 C:104 14.91 -12.34 1 12 1 2 13 1 3 14 1 4 23 2 5 16 1 6 17 1 7 8 2 7 9 1 8 18 1 9 19 2 10 16 2 10 17 1 11 20 2 11 23 1 12 18 1 13 19 1 14 21 1 15 20 1 15 24 1 16 21 1 17 25 2 18 22 2 19 22 1 20 22 1 21 24 2 23 25 1 24 25 1', 'C18H16O7', 344.188, 'D', '3_299', 2621, '', '', '3', 1, NULL, NULL),
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(10159, '5-Demethylnobiletin', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[c:6](O[CH3:6001])[c:7](O[CH3:7001])[c:8](O[CH3:8001])[c:9]1o2)[cH:102][c:103]3O[CH3:103001]', 'COc3ccc(c2cc(=O)c1c(O)c(OC)c(OC)c(OC)c1o2)cc3OC', '[CH3:9999]O[c:152]3[cH:112][cH:123][c:119]([c:163]2[cH:106][c:182](=O)[c:115]1[c:145](O)[c:136](O[CH3:56])[c:152](O[CH3:60])[c:132](O[CH3:61])[c:148]1o2)[cH:109][c:149]3O[CH3:9999]', '28 30 C:104001 21.53 -6.66 C:103001 19.11 -3.86 C:6001 8.19 -10.14 C:7001 9.40 -6.66 C:8001 13.06 -5.97 O 14.25 -12.26 O 11.84 -12.27 C:106 17.90 -8.76 C:105 19.11 -8.06 C:102 16.69 -6.66 C:3 15.46 -10.16 O 20.32 -5.96 O 17.90 -4.56 O 9.39 -10.85 O 9.40 -8.06 O 11.84 -6.66 O 14.25 -8.06 C:101 16.69 -8.06 C:104 19.11 -6.66 C:103 17.90 -5.96 C:2 15.46 -8.76 C:5 11.83 -10.87 C:6 10.61 -10.16 C:7 10.61 -8.76 C:8 11.83 -8.06 C:4 14.25 -10.87 C:9 13.04 -8.76 C:10 13.04 -10.16 1 12 1 2 13 1 3 14 1 4 15 1 5 16 1 6 26 2 7 22 1 8 9 1 8 18 2 9 19 2 10 18 1 10 20 2 11 21 2 11 26 1 12 19 1 13 20 1 14 23 1 15 24 1 16 25 1 17 21 1 17 27 1 18 21 1 19 20 1 22 23 1 22 28 2 23 24 2 24 25 1 25 27 2 26 28 1 27 28 1', '28 30 C 21.53 -6.66 C 19.11 -3.86 C 8.19 -10.14 C 9.40 -6.66 C 13.06 -5.97 O 14.25 -12.26 O 11.84 -12.27 C 17.90 -8.76 C 19.11 -8.06 C 16.69 -6.66 C 15.46 -10.16 O 20.32 -5.96 O 17.90 -4.56 O 9.39 -10.85 O 9.40 -8.06 O 11.84 -6.66 O 14.25 -8.06 C 16.69 -8.06 C 19.11 -6.66 C 17.90 -5.96 C 15.46 -8.76 C 11.83 -10.87 C 10.61 -10.16 C 10.61 -8.76 C 11.83 -8.06 C 14.25 -10.87 C 13.04 -8.76 C 13.04 -10.16 1 12 1 2 13 1 3 14 1 4 15 1 5 16 1 6 26 2 7 22 1 8 9 1 8 18 2 9 19 2 10 18 1 10 20 2 11 21 2 11 26 1 12 19 1 13 20 1 14 23 1 15 24 1 16 25 1 17 21 1 17 27 1 18 21 1 19 20 1 22 23 1 22 28 2 23 24 2 24 25 1 25 27 2 26 28 1 27 28 1', '28 30 C 21.53 -6.66 C 19.11 -3.86 C:56 8.19 -10.14 C:60 9.40 -6.66 C:61 13.06 -5.97 O 14.25 -12.26 O 11.84 -12.27 C:123 17.90 -8.76 C:112 19.11 -8.06 C:109 16.69 -6.66 C:106 15.46 -10.16 O 20.32 -5.96 O 17.90 -4.56 O 9.39 -10.85 O 9.40 -8.06 O 11.84 -6.66 O 14.25 -8.06 C:119 16.69 -8.06 C:152 19.11 -6.66 C:149 17.90 -5.96 C:163 15.46 -8.76 C:145 11.83 -10.87 C:136 10.61 -10.16 C:152 10.61 -8.76 C:132 11.83 -8.06 C:182 14.25 -10.87 C:148 13.04 -8.76 C:115 13.04 -10.16 1 12 1 2 13 1 3 14 1 4 15 1 5 16 1 6 26 2 7 22 1 8 9 1 8 18 2 9 19 2 10 18 1 10 20 2 11 21 2 11 26 1 12 19 1 13 20 1 14 23 1 15 24 1 16 25 1 17 21 1 17 27 1 18 21 1 19 20 1 22 23 1 22 28 2 23 24 2 24 25 1 25 27 2 26 28 1 27 28 1', 'C20H20O8', 388.209, 'D', '3_319', 2617, '', '', '3', 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
(10160, 'Nobiletin', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O[CH3:5001])[c:6](O[CH3:6001])[c:7](O[CH3:7001])[c:8](O[CH3:8001])[c:9]1o2)[cH:102][c:103]3O[CH3:103001]', 'COc3ccc(c2cc(=O)c1c(OC)c(OC)c(OC)c(OC)c1o2)cc3OC', '[CH3:9999]O[c:152]3[cH:113][cH:124][c:120]([c:161]2[cH:107][c:176](=O)[c:115]1[c:144](O[CH3:56])[c:138](O[CH3:62])[c:151](O[CH3:62])[c:138](O[CH3:9999])[c:148]1o2)[cH:110][c:150]3O[CH3:9999]', '29 31 C:104001 21.53 -6.32 C:103001 19.11 -3.52 C:6001 8.19 -9.80 C:7001 9.40 -6.32 C:8001 13.06 -5.63 O 14.25 -11.92 O 11.84 -11.93 C:106 17.90 -8.42 C:105 19.11 -7.72 C:102 16.69 -6.32 C:3 15.46 -9.82 O 20.32 -5.62 O 17.90 -4.22 O 9.39 -10.51 O 9.40 -7.72 O 11.84 -6.32 O 14.25 -7.72 C:101 16.69 -7.72 C:104 19.11 -6.32 C:103 17.90 -5.62 C:2 15.46 -8.42 C:5 11.83 -10.53 C:6 10.61 -9.82 C:7 10.61 -8.42 C:8 11.83 -7.72 C:4 14.25 -10.53 C:9 13.04 -8.42 C:10 13.04 -9.82 C:5001 10.63 -12.63 1 12 1 2 13 1 3 14 1 4 15 1 5 16 1 6 26 2 7 22 1 8 9 1 8 18 2 9 19 2 10 18 1 10 20 2 11 21 2 11 26 1 12 19 1 13 20 1 14 23 1 15 24 1 16 25 1 17 21 1 17 27 1 18 21 1 19 20 1 22 23 1 22 28 2 23 24 2 24 25 1 25 27 2 26 28 1 27 28 1 7 29 1', '29 31 C 21.53 -6.32 C 19.11 -3.52 C 8.19 -9.80 C 9.40 -6.32 C 13.06 -5.63 O 14.25 -11.92 O 11.84 -11.93 C 17.90 -8.42 C 19.11 -7.72 C 16.69 -6.32 C 15.46 -9.82 O 20.32 -5.62 O 17.90 -4.22 O 9.39 -10.51 O 9.40 -7.72 O 11.84 -6.32 O 14.25 -7.72 C 16.69 -7.72 C 19.11 -6.32 C 17.90 -5.62 C 15.46 -8.42 C 11.83 -10.53 C 10.61 -9.82 C 10.61 -8.42 C 11.83 -7.72 C 14.25 -10.53 C 13.04 -8.42 C 13.04 -9.82 C 10.63 -12.63 1 12 1 2 13 1 3 14 1 4 15 1 5 16 1 6 26 2 7 22 1 8 9 1 8 18 2 9 19 2 10 18 1 10 20 2 11 21 2 11 26 1 12 19 1 13 20 1 14 23 1 15 24 1 16 25 1 17 21 1 17 27 1 18 21 1 19 20 1 22 23 1 22 28 2 23 24 2 24 25 1 25 27 2 26 28 1 27 28 1 7 29 1', '29 31 C 21.53 -6.32 C 19.11 -3.52 C:62 8.19 -9.80 C:62 9.40 -6.32 C 13.06 -5.63 O 14.25 -11.92 O 11.84 -11.93 C:124 17.90 -8.42 C:113 19.11 -7.72 C:110 16.69 -6.32 C:107 15.46 -9.82 O 20.32 -5.62 O 17.90 -4.22 O 9.39 -10.51 O 9.40 -7.72 O 11.84 -6.32 O 14.25 -7.72 C:120 16.69 -7.72 C:152 19.11 -6.32 C:150 17.90 -5.62 C:161 15.46 -8.42 C:144 11.83 -10.53 C:138 10.61 -9.82 C:151 10.61 -8.42 C:138 11.83 -7.72 C:176 14.25 -10.53 C:148 13.04 -8.42 C:115 13.04 -9.82 C:56 10.63 -12.63 1 12 1 2 13 1 3 14 1 4 15 1 5 16 1 6 26 2 7 22 1 8 9 1 8 18 2 9 19 2 10 18 1 10 20 2 11 21 2 11 26 1 12 19 1 13 20 1 14 23 1 15 24 1 16 25 1 17 21 1 17 27 1 18 21 1 19 20 1 22 23 1 22 28 2 23 24 2 24 25 1 25 27 2 26 28 1 27 28 1 7 29 1', 'C21H22O8', 402.22, 'D', '3_320', 2617, '', '', '3', 1, NULL, NULL),
(10161, 'Sudachitin or Majoranin', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:103001]O[c:103]3[cH:102][c:101]([c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O)[c:6](O[CH3:6001])[c:7](O)[c:8](O[CH3:8001])[c:9]1o2)[cH:106][cH:105][c:104]3O', 'COc3cc(c2cc(=O)c1c(O)c(OC)c(O)c(OC)c1o2)ccc3O', '[CH3:56]O[c:151]3[cH:110][c:121]([c:163]2[cH:103][c:182](=O)[c:116]1[c:145](O)[c:131](O[CH3:60])[c:151](O)[c:128](O[CH3:60])[c:148]1o2)[cH:120][cH:116][c:148]3O', '26 28 C:103001 21.00 -6.37 C:6001 10.09 -12.64 C:8001 14.93 -8.47 O 16.14 -14.77 O 22.21 -8.47 O 11.29 -10.56 O 13.73 -14.77 C:105 21.00 -10.56 C:106 19.79 -11.26 C:102 18.58 -9.16 C:3 17.35 -12.64 O 19.79 -7.07 O 11.29 -13.35 O 13.73 -9.16 O 16.14 -10.56 C:104 21.00 -9.16 C:101 18.58 -10.56 C:103 19.79 -8.47 C:7 12.51 -11.26 C:2 17.35 -11.26 C:5 13.73 -13.35 C:6 12.51 -12.64 C:8 13.73 -10.56 C:4 16.14 -13.35 C:9 14.93 -11.26 C:10 14.93 -12.64 1 12 1 2 13 1 3 14 1 4 24 2 5 16 1 6 19 1 7 21 1 8 9 1 8 16 2 9 17 2 10 17 1 10 18 2 11 20 2 11 24 1 12 18 1 13 22 1 14 23 1 15 20 1 15 25 1 16 18 1 17 20 1 19 22 2 19 23 1 21 22 1 21 26 2 23 25 2 24 26 1 25 26 1', '26 28 C 21.00 -6.37 C 10.09 -12.64 C 14.93 -8.47 O 16.14 -14.77 O 22.21 -8.47 O 11.29 -10.56 O 13.73 -14.77 C 21.00 -10.56 C 19.79 -11.26 C 18.58 -9.16 C 17.35 -12.64 O 19.79 -7.07 O 11.29 -13.35 O 13.73 -9.16 O 16.14 -10.56 C 21.00 -9.16 C 18.58 -10.56 C 19.79 -8.47 C 12.51 -11.26 C 17.35 -11.26 C 13.73 -13.35 C 12.51 -12.64 C 13.73 -10.56 C 16.14 -13.35 C 14.93 -11.26 C 14.93 -12.64 1 12 1 2 13 1 3 14 1 4 24 2 5 16 1 6 19 1 7 21 1 8 9 1 8 16 2 9 17 2 10 17 1 10 18 2 11 20 2 11 24 1 12 18 1 13 22 1 14 23 1 15 20 1 15 25 1 16 18 1 17 20 1 19 22 2 19 23 1 21 22 1 21 26 2 23 25 2 24 26 1 25 26 1', '26 28 C:56 21.00 -6.37 C:60 10.09 -12.64 C:60 14.93 -8.47 O 16.14 -14.77 O 22.21 -8.47 O 11.29 -10.56 O 13.73 -14.77 C:116 21.00 -10.56 C:120 19.79 -11.26 C:110 18.58 -9.16 C:103 17.35 -12.64 O 19.79 -7.07 O 11.29 -13.35 O 13.73 -9.16 O 16.14 -10.56 C:148 21.00 -9.16 C:121 18.58 -10.56 C:151 19.79 -8.47 C:151 12.51 -11.26 C:163 17.35 -11.26 C:145 13.73 -13.35 C:131 12.51 -12.64 C:128 13.73 -10.56 C:182 16.14 -13.35 C:148 14.93 -11.26 C:116 14.93 -12.64 1 12 1 2 13 1 3 14 1 4 24 2 5 16 1 6 19 1 7 21 1 8 9 1 8 16 2 9 17 2 10 17 1 10 18 2 11 20 2 11 24 1 12 18 1 13 22 1 14 23 1 15 20 1 15 25 1 16 18 1 17 20 1 19 22 2 19 23 1 21 22 1 21 26 2 23 25 2 24 26 1 25 26 1', 'C18H16O8', 360.188, 'D', '3_321', 2617, '', '', '3', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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(10179, 'Agehoustin A', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:104001]O[c:104]3[cH:105][c:106](O[CH3:106001])[c:101]([c:2]2[cH:3][c:4](=O)[c:10]1[c:5](O[CH3:5001])[c:6](O[CH3:6001])[c:7](O[CH3:7001])[c:8](O[CH3:8001])[c:9]1o2)[c:102](O[CH3:102001])[c:103]3O[CH3:103001]', 'COc3cc(OC)c(c2cc(=O)c1c(OC)c(OC)c(OC)c(OC)c1o2)c(OC)c3OC', '[CH3:9999]O[c:156]3[cH:92][c:153](O[CH3:9999])[c:109]([c:158]2[cH:115][c:177](=O)[c:115]1[c:144](O[CH3:56])[c:138](O[CH3:61])[c:151](O[CH3:62])[c:138](O[CH3:62])[c:148]1o2)[c:154](O[CH3:9999])[c:136]3O[CH3:9999]', '33 35 C:104001 22.83 -8.80 C:106001 17.99 -13.02 C:103001 20.40 -6.01 C:7001 10.68 -8.80 C:6001 9.47 -12.30 C:102001 16.74 -6.71 C:8001 14.33 -8.11 C:5001 11.92 -15.12 O 15.53 -14.41 C:105 20.40 -10.20 C:3 16.74 -12.30 O 21.62 -8.10 O 19.20 -12.30 O 19.20 -6.71 O 10.68 -10.20 O 10.68 -13.01 O 16.74 -8.10 O 13.12 -8.80 O 13.13 -14.41 O 15.53 -10.20 C:104 20.40 -8.80 C:106 19.20 -10.90 C:2 16.74 -10.90 C:103 19.20 -8.10 C:7 11.89 -10.90 C:6 11.92 -12.30 C:102 17.99 -8.80 C:8 13.12 -10.20 C:5 13.13 -13.01 C:101 17.99 -10.20 C:4 15.53 -13.01 C:9 14.33 -10.90 C:10 14.33 -12.30 1 12 1 2 13 1 3 14 1 4 15 1 5 16 1 6 17 1 7 18 1 8 19 1 9 31 2 10 21 2 10 22 1 11 23 2 11 31 1 12 21 1 13 22 1 14 24 1 15 25 1 16 26 1 17 27 1 18 28 1 19 29 1 20 23 1 20 32 1 21 24 1 22 30 2 23 30 1 24 27 2 25 26 2 25 28 1 26 29 1 27 30 1 28 32 2 29 33 2 31 33 1 32 33 1', '33 35 C 22.83 -8.80 C 17.99 -13.02 C 20.40 -6.01 C 10.68 -8.80 C 9.47 -12.30 C 16.74 -6.71 C 14.33 -8.11 C 11.92 -15.12 O 15.53 -14.41 C 20.40 -10.20 C 16.74 -12.30 O 21.62 -8.10 O 19.20 -12.30 O 19.20 -6.71 O 10.68 -10.20 O 10.68 -13.01 O 16.74 -8.10 O 13.12 -8.80 O 13.13 -14.41 O 15.53 -10.20 C 20.40 -8.80 C 19.20 -10.90 C 16.74 -10.90 C 19.20 -8.10 C 11.89 -10.90 C 11.92 -12.30 C 17.99 -8.80 C 13.12 -10.20 C 13.13 -13.01 C 17.99 -10.20 C 15.53 -13.01 C 14.33 -10.90 C 14.33 -12.30 1 12 1 2 13 1 3 14 1 4 15 1 5 16 1 6 17 1 7 18 1 8 19 1 9 31 2 10 21 2 10 22 1 11 23 2 11 31 1 12 21 1 13 22 1 14 24 1 15 25 1 16 26 1 17 27 1 18 28 1 19 29 1 20 23 1 20 32 1 21 24 1 22 30 2 23 30 1 24 27 2 25 26 2 25 28 1 26 29 1 27 30 1 28 32 2 29 33 2 31 33 1 32 33 1', '33 35 C 22.83 -8.80 C 17.99 -13.02 C 20.40 -6.01 C:62 10.68 -8.80 C:61 9.47 -12.30 C 16.74 -6.71 C:62 14.33 -8.11 C:56 11.92 -15.12 O 15.53 -14.41 C:92 20.40 -10.20 C:115 16.74 -12.30 O 21.62 -8.10 O 19.20 -12.30 O 19.20 -6.71 O 10.68 -10.20 O 10.68 -13.01 O 16.74 -8.10 O 13.12 -8.80 O 13.13 -14.41 O 15.53 -10.20 C:156 20.40 -8.80 C:153 19.20 -10.90 C:158 16.74 -10.90 C:136 19.20 -8.10 C:151 11.89 -10.90 C:138 11.92 -12.30 C:154 17.99 -8.80 C:138 13.12 -10.20 C:144 13.13 -13.01 C:109 17.99 -10.20 C:177 15.53 -13.01 C:148 14.33 -10.90 C:115 14.33 -12.30 1 12 1 2 13 1 3 14 1 4 15 1 5 16 1 6 17 1 7 18 1 8 19 1 9 31 2 10 21 2 10 22 1 11 23 2 11 31 1 12 21 1 13 22 1 14 24 1 15 25 1 16 26 1 17 27 1 18 28 1 19 29 1 20 23 1 20 32 1 21 24 1 22 30 2 23 30 1 24 27 2 25 26 2 25 28 1 26 29 1 27 30 1 28 32 2 29 33 2 31 33 1 32 33 1', 'C23H26O10', 462.24, 'C', '3_341', 2631, '', '', '3', 1, NULL, NULL),
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(10193, 'Morusin hydroperoxide', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:8004][C:8003]5([CH3:8103])[CH:8002]=[CH:8001][c:8]3[c:7]([cH:6][c:5](O)[c:10]4[c:4](=O)[c:3]2[CH2:3001][CH:3002]([C:3003]([CH3:3004])([CH3:3301])OO)O[c:106]1[cH:105][c:104](O)[cH:103][cH:102][c:101]1[c:2]2o[c:9]34)O5', 'CC5(C)C=Cc3c(cc(O)c4c(=O)c2CC(C(C)(C)OO)Oc1cc(O)ccc1c2oc34)O5', '[CH3:28][C:78]5([CH3:28])[CH:128]=[CH:115][c:104]3[c:164]([cH:100][c:152](O)[c:101]4[c:182](=O)[c:117]2[CH2:23][CH:86]([C:83]([CH3:26])([CH3:20])OO)O[c:139]1[cH:109][c:162](O)[cH:112][cH:158][c:114]1[c:160]2o[c:162]34)O5', '33 37 C:8004 11.23 -5.83 C:8103 10.02 -7.94 C:3004 21.56 -12.86 C:3301 19.45 -14.09 O 16.10 -12.86 O 20.16 -15.30 O 22.19 -6.51 O 13.68 -12.86 C:8001 13.68 -7.22 C:8002 12.45 -6.51 C:103 19.74 -6.51 C:102 18.53 -7.22 C:105 20.96 -8.63 C:6 12.45 -10.75 C:3001 18.04 -11.76 O 20.86 -14.09 O 20.25 -10.50 O 11.23 -8.63 O 16.10 -8.63 C:104 20.96 -7.22 C:5 13.68 -11.45 C:106 19.74 -9.34 C:7 12.45 -9.34 C:8 13.68 -8.63 C:101 18.53 -8.63 C:3 17.30 -10.75 C:2 17.30 -9.34 C:4 16.10 -11.45 C:9 14.88 -9.34 C:10 14.88 -10.75 C:3002 19.45 -11.66 C:8003 11.23 -7.22 C:3003 20.16 -12.86 1 32 1 2 32 1 3 33 1 4 33 1 5 28 2 6 16 1 7 20 1 8 21 1 9 10 2 9 24 1 10 32 1 11 12 2 11 20 1 12 25 1 13 20 2 13 22 1 14 21 1 14 23 2 15 26 1 15 31 1 16 33 1 17 22 1 17 31 1 18 23 1 18 32 1 19 27 1 19 29 1 21 30 2 22 25 2 23 24 1 24 29 2 25 27 1 26 27 2 26 28 1 28 30 1 29 30 1 31 33 1', '33 37 C 11.23 -5.83 C 10.02 -7.94 C 21.56 -12.86 C 19.45 -14.09 O 16.10 -12.86 O 20.16 -15.30 O 22.19 -6.51 O 13.68 -12.86 C 13.68 -7.22 C 12.45 -6.51 C 19.74 -6.51 C 18.53 -7.22 C 20.96 -8.63 C 12.45 -10.75 C 18.04 -11.76 O 20.86 -14.09 O 20.25 -10.50 O 11.23 -8.63 O 16.10 -8.63 C 20.96 -7.22 C 13.68 -11.45 C 19.74 -9.34 C 12.45 -9.34 C 13.68 -8.63 C 18.53 -8.63 C 17.30 -10.75 C 17.30 -9.34 C 16.10 -11.45 C 14.88 -9.34 C 14.88 -10.75 C 19.45 -11.66 C 11.23 -7.22 C 20.16 -12.86 1 32 1 2 32 1 3 33 1 4 33 1 5 28 2 6 16 1 7 20 1 8 21 1 9 10 2 9 24 1 10 32 1 11 12 2 11 20 1 12 25 1 13 20 2 13 22 1 14 21 1 14 23 2 15 26 1 15 31 1 16 33 1 17 22 1 17 31 1 18 23 1 18 32 1 19 27 1 19 29 1 21 30 2 22 25 2 23 24 1 24 29 2 25 27 1 26 27 2 26 28 1 28 30 1 29 30 1 31 33 1', '33 37 C:28 11.23 -5.83 C:28 10.02 -7.94 C:26 21.56 -12.86 C:20 19.45 -14.09 O 16.10 -12.86 O 20.16 -15.30 O 22.19 -6.51 O 13.68 -12.86 C:115 13.68 -7.22 C:128 12.45 -6.51 C:112 19.74 -6.51 C:158 18.53 -7.22 C:109 20.96 -8.63 C:100 12.45 -10.75 C:23 18.04 -11.76 O 20.86 -14.09 O 20.25 -10.50 O 11.23 -8.63 O 16.10 -8.63 C:162 20.96 -7.22 C:152 13.68 -11.45 C:139 19.74 -9.34 C:164 12.45 -9.34 C:104 13.68 -8.63 C:114 18.53 -8.63 C:117 17.30 -10.75 C:160 17.30 -9.34 C:182 16.10 -11.45 C:162 14.88 -9.34 C:101 14.88 -10.75 C:86 19.45 -11.66 C:78 11.23 -7.22 C:83 20.16 -12.86 1 32 1 2 32 1 3 33 1 4 33 1 5 28 2 6 16 1 7 20 1 8 21 1 9 10 2 9 24 1 10 32 1 11 12 2 11 20 1 12 25 1 13 20 2 13 22 1 14 21 1 14 23 2 15 26 1 15 31 1 16 33 1 17 22 1 17 31 1 18 23 1 18 32 1 19 27 1 19 29 1 21 30 2 22 25 2 23 24 1 24 29 2 25 27 1 26 27 2 26 28 1 28 30 1 29 30 1 31 33 1', 'C25H24O8', 452.263, 'D', '3_352', 2636, '', '', '3', 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
(10194, 'Glabratephrin', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:8202][C:8201](=O)O[C@H:8002]1[CH2:8003]O[C:8102](=O)[C@:8001]15[CH2:8101]O[c:7]4[cH:6][cH:5][c:10]3[c:4](=O)[cH:3][c:2]([c:101]2[cH:106][cH:105][cH:104][cH:103][cH:102]2)o[c:9]3[c:8]45', 'CC(=O)O[C@H]1COC(=O)[C@]15COc4ccc3c(=O)cc(c2ccccc2)oc3c45', '[CH3:20][C:169](=O)O[C@H:9999]1[CH2:9999]O[C:9999](=O)[C@:9999]15[CH2:9999]O[c:166]4[cH:109][cH:130][c:119]3[c:177](=O)[cH:107][c:162]([c:131]2[cH:126][cH:129][cH:132][cH:129][cH:126]2)o[c:154]3[c:112]45', '29 33 C:8202 10.90 -5.78 O 13.35 -5.78 O 15.67 -10.95 O 16.49 -15.42 C:104 21.39 -9.81 C:105 21.39 -11.20 C:103 20.16 -9.07 C:106 20.16 -11.90 C:102 18.94 -9.81 C:6 12.83 -13.31 C:5 14.07 -14.01 C:3 17.71 -13.31 C:8003 14.69 -7.72 C:8101 12.37 -9.66 O 15.74 -8.67 O 11.79 -10.95 O 12.18 -7.86 O 16.49 -11.20 C:8201 12.18 -6.46 C:8102 15.16 -9.97 C:101 18.94 -11.20 C:7 12.83 -11.90 C:2 17.71 -11.90 C:8 14.07 -11.20 C:4 16.49 -14.01 C:10 15.27 -13.31 C:9 15.27 -11.90 C:8002 13.47 -8.43 C:8001 13.76 -9.81 1 19 1 2 19 2 3 20 2 4 25 2 5 6 2 5 7 1 6 8 1 7 9 2 8 21 2 9 21 1 10 11 1 10 22 2 11 26 2 12 23 2 12 25 1 13 15 1 13 28 1 14 16 1 14 29 1 15 20 1 16 22 1 17 19 1 28 17 -1 18 23 1 18 27 1 29 20 -2 21 23 1 22 24 1 24 27 2 24 29 1 25 26 1 26 27 1 28 29 1', '29 33 C 10.90 -5.78 O 13.35 -5.78 O 15.67 -10.95 O 16.49 -15.42 C 21.39 -9.81 C 21.39 -11.20 C 20.16 -9.07 C 20.16 -11.90 C 18.94 -9.81 C 12.83 -13.31 C 14.07 -14.01 C 17.71 -13.31 C 14.69 -7.72 C 12.37 -9.66 O 15.74 -8.67 O 11.79 -10.95 O 12.18 -7.86 O 16.49 -11.20 C 12.18 -6.46 C 15.16 -9.97 C 18.94 -11.20 C 12.83 -11.90 C 17.71 -11.90 C 14.07 -11.20 C 16.49 -14.01 C 15.27 -13.31 C 15.27 -11.90 C 13.47 -8.43 C 13.76 -9.81 1 19 1 2 19 2 3 20 2 4 25 2 5 6 2 5 7 1 6 8 1 7 9 2 8 21 2 9 21 1 10 11 1 10 22 2 11 26 2 12 23 2 12 25 1 13 15 1 13 28 1 14 16 1 14 29 1 15 20 1 16 22 1 17 19 1 28 17 -1 18 23 1 18 27 1 29 20 -2 21 23 1 22 24 1 24 27 2 24 29 1 25 26 1 26 27 1 28 29 1', '29 33 C:20 10.90 -5.78 O 13.35 -5.78 O 15.67 -10.95 O 16.49 -15.42 C:132 21.39 -9.81 C:129 21.39 -11.20 C:129 20.16 -9.07 C:126 20.16 -11.90 C:126 18.94 -9.81 C:109 12.83 -13.31 C:130 14.07 -14.01 C:107 17.71 -13.31 C 14.69 -7.72 C 12.37 -9.66 O 15.74 -8.67 O 11.79 -10.95 O 12.18 -7.86 O 16.49 -11.20 C:169 12.18 -6.46 C 15.16 -9.97 C:131 18.94 -11.20 C:166 12.83 -11.90 C:162 17.71 -11.90 C:112 14.07 -11.20 C:177 16.49 -14.01 C:119 15.27 -13.31 C:154 15.27 -11.90 C 13.47 -8.43 C 13.76 -9.81 1 19 1 2 19 2 3 20 2 4 25 2 5 6 2 5 7 1 6 8 1 7 9 2 8 21 2 9 21 1 10 11 1 10 22 2 11 26 2 12 23 2 12 25 1 13 15 1 13 28 1 14 16 1 14 29 1 15 20 1 16 22 1 17 19 1 28 17 -1 18 23 1 18 27 1 29 20 -2 21 23 1 22 24 1 24 27 2 24 29 1 25 26 1 26 27 1 28 29 1', 'C22H16O7', 392.231, 'C', '3_371', 2637, '', '', '3', 1, NULL, NULL),
(10195, 'Glabratephrinol', '', 'Flavonoids', 'Flavonoids', 'Flavones', 'O=[C:8102]1O[CH2:8003][C@H:8002](O)[C@@:8001]15[CH2:8101]O[c:7]4[cH:6][cH:5][c:10]3[c:4](=O)[cH:3][c:2]([c:101]2[cH:102][cH:103][cH:104][cH:105][cH:106]2)o[c:9]3[c:8]45', 'O=C1OC[C@H](O)[C@@]15COc4ccc3c(=O)cc(c2ccccc2)oc3c45', 'O=[C:9999]1O[CH2:9999][C@H:9999](O)[C@@:9999]15[CH2:9999]O[c:167]4[cH:109][cH:130][c:118]3[c:179](=O)[cH:106][c:164]([c:132]2[cH:127][cH:129][cH:132][cH:129][cH:127]2)o[c:158]3[c:113]45', '26 30 O 15.22 -9.94 O 16.04 -14.41 O 11.73 -6.85 C:104 20.93 -8.80 C:103 19.70 -8.06 C:105 20.93 -10.19 C:102 18.48 -8.80 C:106 19.70 -10.89 C:6 12.38 -12.30 C:5 13.62 -13.00 C:3 17.26 -12.30 C:8003 14.24 -6.71 C:8101 11.92 -8.65 O 15.29 -7.66 O 11.34 -9.94 O 16.04 -10.19 C:8102 14.71 -8.96 C:101 18.48 -10.19 C:7 12.38 -10.89 C:2 17.26 -10.89 C:8 13.62 -10.19 C:4 16.04 -13.00 C:10 14.82 -12.30 C:9 14.82 -10.89 C:8002 13.02 -7.42 C:8001 13.31 -8.80 1 17 2 2 22 2 25 3 -1 4 5 1 4 6 2 5 7 2 6 8 1 7 18 1 8 18 2 9 10 1 9 19 2 10 23 2 11 20 2 11 22 1 12 14 1 12 25 1 13 15 1 13 26 1 14 17 1 15 19 1 16 20 1 16 24 1 26 17 -2 18 20 1 19 21 1 21 24 2 21 26 1 22 23 1 23 24 1 25 26 1', '26 30 O 15.22 -9.94 O 16.04 -14.41 O 11.73 -6.85 C 20.93 -8.80 C 19.70 -8.06 C 20.93 -10.19 C 18.48 -8.80 C 19.70 -10.89 C 12.38 -12.30 C 13.62 -13.00 C 17.26 -12.30 C 14.24 -6.71 C 11.92 -8.65 O 15.29 -7.66 O 11.34 -9.94 O 16.04 -10.19 C 14.71 -8.96 C 18.48 -10.19 C 12.38 -10.89 C 17.26 -10.89 C 13.62 -10.19 C 16.04 -13.00 C 14.82 -12.30 C 14.82 -10.89 C 13.02 -7.42 C 13.31 -8.80 1 17 2 2 22 2 25 3 -1 4 5 1 4 6 2 5 7 2 6 8 1 7 18 1 8 18 2 9 10 1 9 19 2 10 23 2 11 20 2 11 22 1 12 14 1 12 25 1 13 15 1 13 26 1 14 17 1 15 19 1 16 20 1 16 24 1 26 17 -2 18 20 1 19 21 1 21 24 2 21 26 1 22 23 1 23 24 1 25 26 1', '26 30 O 15.22 -9.94 O 16.04 -14.41 O 11.73 -6.85 C:132 20.93 -8.80 C:129 19.70 -8.06 C:129 20.93 -10.19 C:127 18.48 -8.80 C:127 19.70 -10.89 C:109 12.38 -12.30 C:130 13.62 -13.00 C:106 17.26 -12.30 C 14.24 -6.71 C 11.92 -8.65 O 15.29 -7.66 O 11.34 -9.94 O 16.04 -10.19 C 14.71 -8.96 C:132 18.48 -10.19 C:167 12.38 -10.89 C:164 17.26 -10.89 C:113 13.62 -10.19 C:179 16.04 -13.00 C:118 14.82 -12.30 C:158 14.82 -10.89 C 13.02 -7.42 C 13.31 -8.80 1 17 2 2 22 2 25 3 -1 4 5 1 4 6 2 5 7 2 6 8 1 7 18 1 8 18 2 9 10 1 9 19 2 10 23 2 11 20 2 11 22 1 12 14 1 12 25 1 13 15 1 13 26 1 14 17 1 15 19 1 16 20 1 16 24 1 26 17 -2 18 20 1 19 21 1 21 24 2 21 26 1 22 23 1 23 24 1 25 26 1', 'C20H14O6', 350.21, 'C', '3_372', 2637, '', '', '3', 1, NULL, NULL),
(10196, 'Lanceolatin b', '', 'Flavonoids', 'Flavonoids', 'Flavones', 'O=[c:4]2[cH:3][c:2]([c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)o[c:9]4[c:10]2[cH:5][cH:6][c:7]3o[cH:8002][cH:8001][c:8]34', 'O=c2cc(c1ccccc1)oc4c2ccc3occc34', 'O=[c:178]2[cH:107][c:162]([c:131]1[cH:126][cH:129][cH:131][cH:129][cH:126]1)o[c:151]4[c:119]2[cH:122][cH:110][c:158]3o[cH:9999][cH:9999][c:117]34', '20 23 O 16.04 -13.75 C:104 20.89 -8.17 C:103 19.68 -7.44 C:105 20.89 -9.55 C:8002 11.95 -8.02 C:102 18.46 -8.17 C:106 19.68 -10.25 C:8001 13.33 -8.17 C:6 12.40 -11.65 C:5 13.63 -12.35 C:3 17.25 -11.65 O 11.37 -9.31 O 16.04 -9.55 C:101 18.46 -9.55 C:2 17.25 -10.25 C:4 16.04 -12.35 C:7 12.40 -10.25 C:10 14.83 -11.65 C:8 13.63 -9.55 C:9 14.83 -10.25 1 16 2 2 3 1 2 4 2 3 6 2 4 7 1 5 8 2 5 12 1 6 14 1 7 14 2 8 19 1 9 10 1 9 17 2 10 18 2 11 15 2 11 16 1 12 17 1 13 15 1 13 20 1 14 15 1 16 18 1 17 19 1 18 20 1 19 20 2', '20 23 O 16.04 -13.75 C 20.89 -8.17 C 19.68 -7.44 C 20.89 -9.55 C 11.95 -8.02 C 18.46 -8.17 C 19.68 -10.25 C 13.33 -8.17 C 12.40 -11.65 C 13.63 -12.35 C 17.25 -11.65 O 11.37 -9.31 O 16.04 -9.55 C 18.46 -9.55 C 17.25 -10.25 C 16.04 -12.35 C 12.40 -10.25 C 14.83 -11.65 C 13.63 -9.55 C 14.83 -10.25 1 16 2 2 3 1 2 4 2 3 6 2 4 7 1 5 8 2 5 12 1 6 14 1 7 14 2 8 19 1 9 10 1 9 17 2 10 18 2 11 15 2 11 16 1 12 17 1 13 15 1 13 20 1 14 15 1 16 18 1 17 19 1 18 20 1 19 20 2', '20 23 O 16.04 -13.75 C:131 20.89 -8.17 C:129 19.68 -7.44 C:129 20.89 -9.55 C 11.95 -8.02 C:126 18.46 -8.17 C:126 19.68 -10.25 C 13.33 -8.17 C:110 12.40 -11.65 C:122 13.63 -12.35 C:107 17.25 -11.65 O 11.37 -9.31 O 16.04 -9.55 C:131 18.46 -9.55 C:162 17.25 -10.25 C:178 16.04 -12.35 C:158 12.40 -10.25 C:119 14.83 -11.65 C:117 13.63 -9.55 C:151 14.83 -10.25 1 16 2 2 3 1 2 4 2 3 6 2 4 7 1 5 8 2 5 12 1 6 14 1 7 14 2 8 19 1 9 10 1 9 17 2 10 18 2 11 15 2 11 16 1 12 17 1 13 15 1 13 20 1 14 15 1 16 18 1 17 19 1 18 20 1 19 20 2', 'C17H10O3', 262.18, 'C', '3_382', 2638, '', '', '3', 1, NULL, NULL),
(10197, 'Apollinine', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:7001]O[c:7]3[cH:6][cH:5][c:10]2[c:4](=O)[cH:3][c:2]([c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)o[c:9]2[c:8]3[C:8001]4=[CH:8002][C:8003]([CH3:8103])([CH3:8004])O[C:8101]4=O', 'COc3ccc2c(=O)cc(c1ccccc1)oc2c3C4=CC(C)(C)OC4=O', '[CH3:57]O[c:163]3[cH:109][cH:128][c:118]2[c:178](=O)[cH:107][c:162]([c:132]1[cH:126][cH:129][cH:131][cH:129][cH:126]1)o[c:158]2[c:114]3[C:9999]4=[CH:9999][C:9999]([CH3:9999])([CH3:9999])O[C:9999]4=O', '27 30 C:7001 11.26 -9.51 C:8103 13.46 -6.03 C:8004 11.62 -7.35 O 16.15 -9.14 O 16.10 -15.10 C:8002 12.57 -8.68 C:104 20.96 -9.51 C:103 19.75 -8.81 C:105 20.96 -10.91 C:102 18.54 -9.51 C:106 19.75 -11.61 C:6 12.47 -13.01 C:5 13.68 -13.71 C:3 17.31 -13.01 O 11.26 -10.91 O 14.41 -7.35 O 16.10 -10.91 C:8101 14.83 -8.68 C:8001 13.68 -9.51 C:101 18.54 -10.91 C:7 12.47 -11.61 C:2 17.31 -11.61 C:8 13.68 -10.91 C:4 16.10 -13.71 C:10 14.89 -13.01 C:9 14.89 -11.61 C:8003 13.02 -7.35 1 15 1 2 27 1 3 27 1 4 18 2 5 24 2 6 19 2 6 27 1 7 8 1 7 9 2 8 10 2 9 11 1 10 20 1 11 20 2 12 13 1 12 21 2 13 25 2 14 22 2 14 24 1 15 21 1 16 18 1 16 27 1 17 22 1 17 26 1 18 19 1 19 23 1 20 22 1 21 23 1 23 26 2 24 25 1 25 26 1', '27 30 C 11.26 -9.51 C 13.46 -6.03 C 11.62 -7.35 O 16.15 -9.14 O 16.10 -15.10 C 12.57 -8.68 C 20.96 -9.51 C 19.75 -8.81 C 20.96 -10.91 C 18.54 -9.51 C 19.75 -11.61 C 12.47 -13.01 C 13.68 -13.71 C 17.31 -13.01 O 11.26 -10.91 O 14.41 -7.35 O 16.10 -10.91 C 14.83 -8.68 C 13.68 -9.51 C 18.54 -10.91 C 12.47 -11.61 C 17.31 -11.61 C 13.68 -10.91 C 16.10 -13.71 C 14.89 -13.01 C 14.89 -11.61 C 13.02 -7.35 1 15 1 2 27 1 3 27 1 4 18 2 5 24 2 6 19 2 6 27 1 7 8 1 7 9 2 8 10 2 9 11 1 10 20 1 11 20 2 12 13 1 12 21 2 13 25 2 14 22 2 14 24 1 15 21 1 16 18 1 16 27 1 17 22 1 17 26 1 18 19 1 19 23 1 20 22 1 21 23 1 23 26 2 24 25 1 25 26 1', '27 30 C:57 11.26 -9.51 C 13.46 -6.03 C 11.62 -7.35 O 16.15 -9.14 O 16.10 -15.10 C 12.57 -8.68 C:131 20.96 -9.51 C:129 19.75 -8.81 C:129 20.96 -10.91 C:126 18.54 -9.51 C:126 19.75 -11.61 C:109 12.47 -13.01 C:128 13.68 -13.71 C:107 17.31 -13.01 O 11.26 -10.91 O 14.41 -7.35 O 16.10 -10.91 C 14.83 -8.68 C 13.68 -9.51 C:132 18.54 -10.91 C:163 12.47 -11.61 C:162 17.31 -11.61 C:114 13.68 -10.91 C:178 16.10 -13.71 C:118 14.89 -13.01 C:158 14.89 -11.61 C 13.02 -7.35 1 15 1 2 27 1 3 27 1 4 18 2 5 24 2 6 19 2 6 27 1 7 8 1 7 9 2 8 10 2 9 11 1 10 20 1 11 20 2 12 13 1 12 21 2 13 25 2 14 22 2 14 24 1 15 21 1 16 18 1 16 27 1 17 22 1 17 26 1 18 19 1 19 23 1 20 22 1 21 23 1 23 26 2 24 25 1 25 26 1', 'C22H18O5', 362.232, 'C', '3_373', 2637, '', '', '3', 1, NULL, NULL),
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(10214, '', '1,2,6-Trihydroxy-7,8-dimethoxy-3-methylanthraquinone', 'Aromatics', 'Anthraquinones', 'Anthraquinones', '[CH3:7001]O[c:7]3[c:6](O)[cH:5][c:10001]2[c:10](=O)[c:4001]1[cH:4][c:3]([CH3:3001])[c:2](O)[c:1](O)[c:9001]1[c:9](=O)[c:8001]2[c:8]3O[CH3:101]', 'COc3c(O)cc2c(=O)c1cc(C)c(O)c(O)c1c(=O)c2c3OC', '[CH3:62]O[c:147]3[c:157](O)[cH:112][c:124]2[c:181](=O)[c:133]1[cH:122][c:131]([CH3:16])[c:151](O)[c:150](O)[c:116]1[c:189](=O)[c:120]2[c:157]3O[CH3:62]', '24 26 C:7001 11.27 -8.14 C:101 12.47 -7.42 C:3001 20.94 -12.36 O 16.06 -13.74 O 16.06 -8.14 O 11.27 -12.36 O 20.94 -9.54 O 18.52 -8.14 C:4 18.52 -12.36 C:5 13.65 -12.36 O 11.27 -9.54 O 13.65 -8.14 C:3 19.74 -11.64 C:6 12.47 -11.64 C:2 19.74 -10.24 C:1 18.52 -9.54 C:7 12.47 -10.24 C:8 13.65 -9.54 C:10 16.06 -12.36 C:9 16.06 -9.54 C:4001 17.30 -11.64 C:10001 14.84 -11.64 C:9001 17.30 -10.24 C:8001 14.84 -10.24 1 11 1 2 12 1 3 13 1 4 19 2 5 20 2 6 14 1 7 15 1 8 16 1 9 13 2 9 21 1 10 14 2 10 22 1 11 17 1 12 18 1 13 15 1 14 17 1 15 16 2 16 23 1 17 18 2 18 24 1 19 21 1 19 22 1 20 23 1 20 24 1 21 23 2 22 24 2', '24 26 C 11.27 -8.14 C 12.47 -7.42 C 20.94 -12.36 O 16.06 -13.74 O 16.06 -8.14 O 11.27 -12.36 O 20.94 -9.54 O 18.52 -8.14 C 18.52 -12.36 C 13.65 -12.36 O 11.27 -9.54 O 13.65 -8.14 C 19.74 -11.64 C 12.47 -11.64 C 19.74 -10.24 C 18.52 -9.54 C 12.47 -10.24 C 13.65 -9.54 C 16.06 -12.36 C 16.06 -9.54 C 17.30 -11.64 C 14.84 -11.64 C 17.30 -10.24 C 14.84 -10.24 1 11 1 2 12 1 3 13 1 4 19 2 5 20 2 6 14 1 7 15 1 8 16 1 9 13 2 9 21 1 10 14 2 10 22 1 11 17 1 12 18 1 13 15 1 14 17 1 15 16 2 16 23 1 17 18 2 18 24 1 19 21 1 19 22 1 20 23 1 20 24 1 21 23 2 22 24 2', '24 26 C:62 11.27 -8.14 C:62 12.47 -7.42 C:16 20.94 -12.36 O 16.06 -13.74 O 16.06 -8.14 O 11.27 -12.36 O 20.94 -9.54 O 18.52 -8.14 C:122 18.52 -12.36 C:112 13.65 -12.36 O 11.27 -9.54 O 13.65 -8.14 C:131 19.74 -11.64 C:157 12.47 -11.64 C:151 19.74 -10.24 C:150 18.52 -9.54 C:147 12.47 -10.24 C:157 13.65 -9.54 C:181 16.06 -12.36 C:189 16.06 -9.54 C:133 17.30 -11.64 C:124 14.84 -11.64 C:116 17.30 -10.24 C:120 14.84 -10.24 1 11 1 2 12 1 3 13 1 4 19 2 5 20 2 6 14 1 7 15 1 8 16 1 9 13 2 9 21 1 10 14 2 10 22 1 11 17 1 12 18 1 13 15 1 14 17 1 15 16 2 16 23 1 17 18 2 18 24 1 19 21 1 19 22 1 20 23 1 20 24 1 21 23 2 22 24 2', 'C17H14O7', 330.178, 'A', 'np01_674_2', 2642, '', '', '1', 1, NULL, NULL),
(10215, '', '2-Hydroxyemodin 1-methyl ether', 'Aromatics', 'Anthraquinones', 'Anthraquinones', '[CH3:1001]O[c:1]2[c:2](O)[c:3]([CH3:3001])[cH:4][c:4001]3[c:10](=O)[c:10001]1[cH:5][c:6](O)[cH:7][c:8](O)[c:8001]1[c:9](=O)[c:9001]23', 'COc2c(O)c(C)cc3c(=O)c1cc(O)cc(O)c1c(=O)c23', '[CH3:62]O[c:148]2[c:157](O)[c:133]([CH3:17])[cH:127][c:126]3[c:182](=O)[c:135]1[cH:108][c:165](O)[cH:108][c:165](O)[c:111]1[c:187](=O)[c:124]23', '22 24 C:1001 19.74 -7.45 C:3001 20.94 -12.36 O 16.06 -13.74 O 16.06 -8.15 O 11.27 -12.36 O 13.65 -8.15 O 20.94 -9.55 C:7 12.47 -10.25 C:4 18.52 -12.36 C:5 13.65 -12.36 O 18.52 -8.15 C:3 19.74 -11.64 C:6 12.47 -11.64 C:8 13.65 -9.55 C:2 19.74 -10.25 C:1 18.52 -9.55 C:10 16.06 -12.36 C:9 16.06 -9.55 C:4001 17.30 -11.64 C:10001 14.84 -11.64 C:8001 14.84 -10.25 C:9001 17.30 -10.25 1 11 1 2 12 1 3 17 2 4 18 2 5 13 1 6 14 1 7 15 1 8 13 1 8 14 2 9 12 2 9 19 1 10 13 2 10 20 1 11 16 1 12 15 1 14 21 1 15 16 2 16 22 1 17 19 1 17 20 1 18 21 1 18 22 1 19 22 2 20 21 2', '22 24 C 19.74 -7.45 C 20.94 -12.36 O 16.06 -13.74 O 16.06 -8.15 O 11.27 -12.36 O 13.65 -8.15 O 20.94 -9.55 C 12.47 -10.25 C 18.52 -12.36 C 13.65 -12.36 O 18.52 -8.15 C 19.74 -11.64 C 12.47 -11.64 C 13.65 -9.55 C 19.74 -10.25 C 18.52 -9.55 C 16.06 -12.36 C 16.06 -9.55 C 17.30 -11.64 C 14.84 -11.64 C 14.84 -10.25 C 17.30 -10.25 1 11 1 2 12 1 3 17 2 4 18 2 5 13 1 6 14 1 7 15 1 8 13 1 8 14 2 9 12 2 9 19 1 10 13 2 10 20 1 11 16 1 12 15 1 14 21 1 15 16 2 16 22 1 17 19 1 17 20 1 18 21 1 18 22 1 19 22 2 20 21 2', '22 24 C:62 19.74 -7.45 C:17 20.94 -12.36 O 16.06 -13.74 O 16.06 -8.15 O 11.27 -12.36 O 13.65 -8.15 O 20.94 -9.55 C:108 12.47 -10.25 C:127 18.52 -12.36 C:108 13.65 -12.36 O 18.52 -8.15 C:133 19.74 -11.64 C:165 12.47 -11.64 C:165 13.65 -9.55 C:157 19.74 -10.25 C:148 18.52 -9.55 C:182 16.06 -12.36 C:187 16.06 -9.55 C:126 17.30 -11.64 C:135 14.84 -11.64 C:111 14.84 -10.25 C:124 17.30 -10.25 1 11 1 2 12 1 3 17 2 4 18 2 5 13 1 6 14 1 7 15 1 8 13 1 8 14 2 9 12 2 9 19 1 10 13 2 10 20 1 11 16 1 12 15 1 14 21 1 15 16 2 16 22 1 17 19 1 17 20 1 18 21 1 18 22 1 19 22 2 20 21 2', 'C16H12O6', 300.168, 'D', 'np01_674_3', 2642, '', '', '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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(10228, '', 'Methyl 4-hydroxybenzoate', 'Aromatics', 'Benzenes', '', '[CH3:7001]O[C:7](=O)[c:1]1[cH:6][cH:5][c:4](O)[cH:3][cH:2]1', 'COC(=O)c1ccc(O)cc1', '[CH3:52]O[C:168](=O)[c:122]1[cH:132][cH:115][c:160](O)[cH:115][cH:132]1', '11 11 C:7001 19.77 -9.90 O 17.34 -8.49 O 12.48 -12.69 C:5 13.70 -10.60 C:3 14.91 -12.69 C:6 14.91 -9.90 C:2 16.12 -12.00 O 18.56 -10.60 C:7 17.34 -9.90 C:4 13.70 -12.00 C:1 16.12 -10.60 1 8 1 2 9 2 3 10 1 4 6 1 4 10 2 5 7 2 5 10 1 6 11 2 7 11 1 8 9 1 9 11 1', '11 11 C 19.77 -9.90 O 17.34 -8.49 O 12.48 -12.69 C 13.70 -10.60 C 14.91 -12.69 C 14.91 -9.90 C 16.12 -12.00 O 18.56 -10.60 C 17.34 -9.90 C 13.70 -12.00 C 16.12 -10.60 1 8 1 2 9 2 3 10 1 4 6 1 4 10 2 5 7 2 5 10 1 6 11 2 7 11 1 8 9 1 9 11 1', '11 11 C:52 19.77 -9.90 O 17.34 -8.49 O 12.48 -12.69 C:115 13.70 -10.60 C:115 14.91 -12.69 C:132 14.91 -9.90 C:132 16.12 -12.00 O 18.56 -10.60 C:168 17.34 -9.90 C:160 13.70 -12.00 C:122 16.12 -10.60 1 8 1 2 9 2 3 10 1 4 6 1 4 10 2 5 7 2 5 10 1 6 11 2 7 11 1 8 9 1 9 11 1', 'C8H8O3', 152.084, 'C', 'Bz-5', 2644, '', '', '2', 1, NULL, NULL),
(10229, 'Vanillin', '4-Hydroxy-3-methoxybenzaldehyde', 'Aromatics', 'Benzenes', '', '[CH3:3001]O[c:3]1[cH:2][c:1]([CH:7]=O)[cH:6][cH:5][c:4]1O', 'COc1cc(C=O)ccc1O', '[CH3:56]O[c:148]1[cH:109][c:130]([CH:191]=O)[cH:127][cH:115][c:152]1O', '11 11 C:3001 14.90 -13.71 O 18.54 -7.41 O 13.69 -11.61 C:7 18.54 -8.82 C:6 16.11 -8.82 C:5 14.90 -9.52 C:2 17.32 -10.92 O 16.11 -13.01 C:1 17.32 -9.52 C:4 14.90 -10.92 C:3 16.11 -11.61 1 8 1 2 4 2 3 10 1 4 9 1 5 6 1 5 9 2 6 10 2 7 9 1 7 11 2 8 11 1 10 11 1', '11 11 C 14.90 -13.71 O 18.54 -7.41 O 13.69 -11.61 C 18.54 -8.82 C 16.11 -8.82 C 14.90 -9.52 C 17.32 -10.92 O 16.11 -13.01 C 17.32 -9.52 C 14.90 -10.92 C 16.11 -11.61 1 8 1 2 4 2 3 10 1 4 9 1 5 6 1 5 9 2 6 10 2 7 9 1 7 11 2 8 11 1 10 11 1', '11 11 C:56 14.90 -13.71 O 18.54 -7.41 O 13.69 -11.61 C:191 18.54 -8.82 C:127 16.11 -8.82 C:115 14.90 -9.52 C:109 17.32 -10.92 O 16.11 -13.01 C:130 17.32 -9.52 C:152 14.90 -10.92 C:148 16.11 -11.61 1 8 1 2 4 2 3 10 1 4 9 1 5 6 1 5 9 2 6 10 2 7 9 1 7 11 2 8 11 1 10 11 1', 'C8H8O3', 152.084, 'C', 'Bz-6', 2644, '', '', '2', 1, NULL, NULL),
(10230, '', '3-Hydroxy-4-methoxybenzaldehyde', 'Aromatics', 'Benzenes', '', '[CH3:4001]O[c:4]1[cH:5][cH:6][c:1]([CH:7]=O)[cH:2][c:3]1O', 'COc1ccc(C=O)cc1O', '[CH3:58]O[c:154]1[cH:112][cH:115][c:132]([CH:192]=O)[cH:125][c:148]1O', '11 11 C:4001 13.12 -11.26 O 19.19 -7.76 O 16.75 -13.37 C:7 19.19 -9.18 C:6 16.75 -9.18 C:5 15.54 -9.88 C:2 17.96 -11.26 O 14.33 -11.97 C:1 17.96 -9.88 C:3 16.75 -11.97 C:4 15.54 -11.26 1 8 1 2 4 2 3 10 1 4 9 1 5 6 1 5 9 2 6 11 2 7 9 1 7 10 2 8 11 1 10 11 1', '11 11 C 13.12 -11.26 O 19.19 -7.76 O 16.75 -13.37 C 19.19 -9.18 C 16.75 -9.18 C 15.54 -9.88 C 17.96 -11.26 O 14.33 -11.97 C 17.96 -9.88 C 16.75 -11.97 C 15.54 -11.26 1 8 1 2 4 2 3 10 1 4 9 1 5 6 1 5 9 2 6 11 2 7 9 1 7 10 2 8 11 1 10 11 1', '11 11 C:58 13.12 -11.26 O 19.19 -7.76 O 16.75 -13.37 C:192 19.19 -9.18 C:115 16.75 -9.18 C:112 15.54 -9.88 C:125 17.96 -11.26 O 14.33 -11.97 C:132 17.96 -9.88 C:148 16.75 -11.97 C:154 15.54 -11.26 1 8 1 2 4 2 3 10 1 4 9 1 5 6 1 5 9 2 6 11 2 7 9 1 7 10 2 8 11 1 10 11 1', 'C8H8O3', 152.084, 'A', 'Bz-7', 2644, '', '', '2', 1, NULL, NULL),
(10231, '', '3-Methoxybenzoic acid', 'Aromatics', 'Benzenes', '', '[CH3:3001]O[c:3]1[cH:4][cH:5][cH:6][c:1]([C:7](=O)O)[cH:2]1', 'COc1cccc(C(=O)O)c1', '[CH3:57]O[c:161]1[cH:120][cH:131][cH:123][c:133]([C:169](=O)O)[cH:116]1', '11 11 C:3001 16.11 -13.73 O 17.32 -7.42 O 18.54 -9.52 C:5 13.69 -9.52 C:4 13.69 -10.92 C:6 14.90 -8.82 C:2 16.11 -10.92 O 14.90 -13.03 C:7 17.32 -8.82 C:3 14.90 -11.62 C:1 16.11 -9.52 1 8 1 2 9 2 3 9 1 4 5 2 4 6 1 5 10 1 6 11 2 7 10 2 7 11 1 8 10 1 9 11 1', '11 11 C 16.11 -13.73 O 17.32 -7.42 O 18.54 -9.52 C 13.69 -9.52 C 13.69 -10.92 C 14.90 -8.82 C 16.11 -10.92 O 14.90 -13.03 C 17.32 -8.82 C 14.90 -11.62 C 16.11 -9.52 1 8 1 2 9 2 3 9 1 4 5 2 4 6 1 5 10 1 6 11 2 7 10 2 7 11 1 8 10 1 9 11 1', '11 11 C:57 16.11 -13.73 O 17.32 -7.42 O 18.54 -9.52 C:131 13.69 -9.52 C:120 13.69 -10.92 C:123 14.90 -8.82 C:116 16.11 -10.92 O 14.90 -13.03 C:169 17.32 -8.82 C:161 14.90 -11.62 C:133 16.11 -9.52 1 8 1 2 9 2 3 9 1 4 5 2 4 6 1 5 10 1 6 11 2 7 10 2 7 11 1 8 10 1 9 11 1', 'C8H8O3', 152.084, 'C', 'Bz-8', 2644, '', '', '2', 1, NULL, NULL),
(10232, 'Salicylic acid', '2-Hydroxybenzoic acid', 'Aromatics', 'Benzenes', '', 'O=[C:7](O)[c:1]1[cH:6][cH:5][cH:4][cH:3][c:2]1O', 'O=C(O)c1ccccc1O', 'O=[C:174](O)[c:114]1[cH:132][cH:120][cH:137][cH:118][c:163]1O', '10 10 O 17.34 -8.48 O 18.56 -10.58 O 17.34 -12.69 C:4 13.71 -11.99 C:5 13.71 -10.58 C:3 14.92 -12.69 C:6 14.92 -9.88 C:7 17.34 -9.88 C:2 16.13 -11.99 C:1 16.13 -10.58 1 8 2 2 8 1 3 9 1 4 5 2 4 6 1 5 7 1 6 9 2 7 10 2 8 10 1 9 10 1', '10 10 O 17.34 -8.48 O 18.56 -10.58 O 17.34 -12.69 C 13.71 -11.99 C 13.71 -10.58 C 14.92 -12.69 C 14.92 -9.88 C 17.34 -9.88 C 16.13 -11.99 C 16.13 -10.58 1 8 2 2 8 1 3 9 1 4 5 2 4 6 1 5 7 1 6 9 2 7 10 2 8 10 1 9 10 1', '10 10 O 17.34 -8.48 O 18.56 -10.58 O 17.34 -12.69 C:137 13.71 -11.99 C:120 13.71 -10.58 C:118 14.92 -12.69 C:132 14.92 -9.88 C:174 17.34 -9.88 C:163 16.13 -11.99 C:114 16.13 -10.58 1 8 2 2 8 1 3 9 1 4 5 2 4 6 1 5 7 1 6 9 2 7 10 2 8 10 1 9 10 1', 'C7H6O3', 138.073, 'C', 'Bz-9', 2644, '', '', '2', 1, NULL, NULL),
(10233, 'Syringaldehyde', '4-Hydroxy-3,5-dimethoxybenzaldehyde', 'Aromatics', 'Benzenes', '', '[CH3:5001]O[c:5]1[cH:6][c:1]([CH:7]=O)[cH:2][c:3](O[CH3:3001])[c:4]1O', 'COc1cc(C=O)cc(OC)c1O', '[CH3:56]O[c:148]1[cH:107][c:127]([CH:190]=O)[cH:107][c:148](O[CH3:56])[c:142]1O', '13 13 C:5001 12.46 -8.83 C:3001 14.89 -13.01 O 19.75 -8.83 O 13.69 -10.92 C:7 18.54 -8.12 C:6 16.10 -8.12 C:2 17.31 -10.22 O 13.69 -8.12 O 16.10 -12.31 C:1 17.31 -8.83 C:4 14.89 -10.22 C:5 14.89 -8.83 C:3 16.10 -10.92 1 8 1 2 9 1 3 5 2 4 11 1 5 10 1 6 10 2 6 12 1 7 10 1 7 13 2 8 12 1 9 13 1 11 12 2 11 13 1', '13 13 C 12.46 -8.83 C 14.89 -13.01 O 19.75 -8.83 O 13.69 -10.92 C 18.54 -8.12 C 16.10 -8.12 C 17.31 -10.22 O 13.69 -8.12 O 16.10 -12.31 C 17.31 -8.83 C 14.89 -10.22 C 14.89 -8.83 C 16.10 -10.92 1 8 1 2 9 1 3 5 2 4 11 1 5 10 1 6 10 2 6 12 1 7 10 1 7 13 2 8 12 1 9 13 1 11 12 2 11 13 1', '13 13 C:56 12.46 -8.83 C:56 14.89 -13.01 O 19.75 -8.83 O 13.69 -10.92 C:190 18.54 -8.12 C:107 16.10 -8.12 C:107 17.31 -10.22 O 13.69 -8.12 O 16.10 -12.31 C:127 17.31 -8.83 C:142 14.89 -10.22 C:148 14.89 -8.83 C:148 16.10 -10.92 1 8 1 2 9 1 3 5 2 4 11 1 5 10 1 6 10 2 6 12 1 7 10 1 7 13 2 8 12 1 9 13 1 11 12 2 11 13 1', 'C9H10O4', 182.094, 'C+D', 'Aldrich S760-2', 2644, '', '', '2', 1, NULL, NULL),
(10234, '', '3,4-Dimethoxybenzaldehyde', 'Aromatics', 'Benzenes', '', '[CH3:4001]O[c:4]1[cH:5][cH:6][c:1]([CH:7]=O)[cH:2][c:3]1O[CH3:3001]', 'COc1ccc(C=O)cc1OC', '[CH3:56]O[c:154]1[cH:110][cH:127][c:130]([CH:191]=O)[cH:109][c:150]1O[CH3:56]', '12 12 C:4001 13.11 -10.92 C:3001 15.53 -13.70 O 19.19 -7.41 C:7 19.19 -8.80 C:6 16.74 -8.80 C:5 15.53 -9.52 C:2 17.96 -10.92 O 14.33 -11.62 O 16.74 -13.00 C:1 17.96 -9.52 C:4 15.53 -10.92 C:3 16.74 -11.62 1 8 1 2 9 1 3 4 2 4 10 1 5 6 1 5 10 2 6 11 2 7 10 1 7 12 2 8 11 1 9 12 1 11 12 1', '12 12 C 13.11 -10.92 C 15.53 -13.70 O 19.19 -7.41 C 19.19 -8.80 C 16.74 -8.80 C 15.53 -9.52 C 17.96 -10.92 O 14.33 -11.62 O 16.74 -13.00 C 17.96 -9.52 C 15.53 -10.92 C 16.74 -11.62 1 8 1 2 9 1 3 4 2 4 10 1 5 6 1 5 10 2 6 11 2 7 10 1 7 12 2 8 11 1 9 12 1 11 12 1', '12 12 C:56 13.11 -10.92 C:56 15.53 -13.70 O 19.19 -7.41 C:191 19.19 -8.80 C:127 16.74 -8.80 C:110 15.53 -9.52 C:109 17.96 -10.92 O 14.33 -11.62 O 16.74 -13.00 C:130 17.96 -9.52 C:154 15.53 -10.92 C:150 16.74 -11.62 1 8 1 2 9 1 3 4 2 4 10 1 5 6 1 5 10 2 6 11 2 7 10 1 7 12 2 8 11 1 9 12 1 11 12 1', 'C9H10O3', 166.094, 'C', 'Aldrich 14,375-8', 2644, '', '', '2', 1, NULL, NULL),
(10235, '', '3,4,5-Trimethoxybenzaldehyde', 'Aromatics', 'Benzenes', '', '[CH3:5001]O[c:5]1[cH:6][c:1]([CH:7]=O)[cH:2][c:3](O[CH3:3001])[c:4]1O[CH3:4001]', 'COc1cc(C=O)cc(OC)c1OC', '[CH3:56]O[c:154]1[cH:107][c:132]([CH:191]=O)[cH:107][c:154](O[CH3:56])[c:144]1O[CH3:61]', '14 14 C:5001 14.32 -7.48 C:3001 15.53 -13.75 C:4001 13.11 -10.97 O 19.19 -7.46 C:7 19.19 -8.85 C:6 16.74 -8.85 C:2 17.96 -10.97 O 14.32 -8.88 O 16.74 -13.05 O 14.32 -11.67 C:1 17.96 -9.57 C:5 15.53 -9.57 C:3 16.74 -11.67 C:4 15.53 -10.97 1 8 1 2 9 1 3 10 1 4 5 2 5 11 1 6 11 2 6 12 1 7 11 1 7 13 2 8 12 1 9 13 1 10 14 1 12 14 2 13 14 1', '14 14 C 14.32 -7.48 C 15.53 -13.75 C 13.11 -10.97 O 19.19 -7.46 C 19.19 -8.85 C 16.74 -8.85 C 17.96 -10.97 O 14.32 -8.88 O 16.74 -13.05 O 14.32 -11.67 C 17.96 -9.57 C 15.53 -9.57 C 16.74 -11.67 C 15.53 -10.97 1 8 1 2 9 1 3 10 1 4 5 2 5 11 1 6 11 2 6 12 1 7 11 1 7 13 2 8 12 1 9 13 1 10 14 1 12 14 2 13 14 1', '14 14 C:56 14.32 -7.48 C:56 15.53 -13.75 C:61 13.11 -10.97 O 19.19 -7.46 C:191 19.19 -8.85 C:107 16.74 -8.85 C:107 17.96 -10.97 O 14.32 -8.88 O 16.74 -13.05 O 14.32 -11.67 C:132 17.96 -9.57 C:154 15.53 -9.57 C:154 16.74 -11.67 C:144 15.53 -10.97 1 8 1 2 9 1 3 10 1 4 5 2 5 11 1 6 11 2 6 12 1 7 11 1 7 13 2 8 12 1 9 13 1 10 14 1 12 14 2 13 14 1', 'C10H12O4', 196.105, 'C', 'Aldrich T6,840-3', 2644, '', '', '2', 1, NULL, NULL),
(10236, '', '3,4-Dimethoxybenzoic acid', 'Aromatics', 'Benzenes', '', '[CH3:4001]O[c:4]1[cH:5][cH:6][c:1]([C:7](=O)O)[cH:2][c:3]1O[CH3:3001]', 'COc1ccc(C(=O)O)cc1OC', '[CH3:56]O[c:153]1[cH:110][cH:123][c:123]([C:167](=O)O)[cH:112][c:148]1O[CH3:56]', '13 13 C:4001 12.48 -10.96 C:3001 14.90 -13.74 O 18.55 -7.46 O 19.77 -9.57 C:6 16.11 -8.85 C:5 14.90 -9.57 C:2 17.32 -10.96 O 13.70 -11.66 O 16.11 -13.04 C:7 18.55 -8.85 C:1 17.32 -9.57 C:4 14.90 -10.96 C:3 16.11 -11.66 1 8 1 2 9 1 3 10 2 4 10 1 5 6 1 5 11 2 6 12 2 7 11 1 7 13 2 8 12 1 9 13 1 10 11 1 12 13 1', '13 13 C 12.48 -10.96 C 14.90 -13.74 O 18.55 -7.46 O 19.77 -9.57 C 16.11 -8.85 C 14.90 -9.57 C 17.32 -10.96 O 13.70 -11.66 O 16.11 -13.04 C 18.55 -8.85 C 17.32 -9.57 C 14.90 -10.96 C 16.11 -11.66 1 8 1 2 9 1 3 10 2 4 10 1 5 6 1 5 11 2 6 12 2 7 11 1 7 13 2 8 12 1 9 13 1 10 11 1 12 13 1', '13 13 C:56 12.48 -10.96 C:56 14.90 -13.74 O 18.55 -7.46 O 19.77 -9.57 C:123 16.11 -8.85 C:110 14.90 -9.57 C:112 17.32 -10.96 O 13.70 -11.66 O 16.11 -13.04 C:167 18.55 -8.85 C:123 17.32 -9.57 C:153 14.90 -10.96 C:148 16.11 -11.66 1 8 1 2 9 1 3 10 2 4 10 1 5 6 1 5 11 2 6 12 2 7 11 1 7 13 2 8 12 1 9 13 1 10 11 1 12 13 1', 'C9H10O4', 182.094, 'C+D', 'Aldrich D13,180-6', 2644, '', '', '2', 1, NULL, NULL),
(10237, '', '4-Hydroxy-3-methoxybenzoic acid', 'Aromatics', 'Benzenes', '', '[CH3:3001]O[c:3]1[cH:2][c:1]([C:7](=O)O)[cH:6][cH:5][c:4]1O', 'COc1cc(C(=O)O)ccc1O', '[CH3:56]O[c:147]1[cH:115][c:124]([C:167](=O)O)[cH:122][cH:113][c:151]1O', '12 12 C:3001 14.29 -13.75 O 17.94 -7.46 O 19.16 -9.57 O 13.09 -11.66 C:5 14.29 -9.57 C:6 15.50 -8.85 C:2 16.71 -10.96 O 15.50 -13.05 C:7 17.94 -8.85 C:4 14.29 -10.96 C:1 16.71 -9.57 C:3 15.50 -11.66 1 8 1 2 9 2 3 9 1 4 10 1 5 6 1 5 10 2 6 11 2 7 11 1 7 12 2 8 12 1 9 11 1 10 12 1', '12 12 C 14.29 -13.75 O 17.94 -7.46 O 19.16 -9.57 O 13.09 -11.66 C 14.29 -9.57 C 15.50 -8.85 C 16.71 -10.96 O 15.50 -13.05 C 17.94 -8.85 C 14.29 -10.96 C 16.71 -9.57 C 15.50 -11.66 1 8 1 2 9 2 3 9 1 4 10 1 5 6 1 5 10 2 6 11 2 7 11 1 7 12 2 8 12 1 9 11 1 10 12 1', '12 12 C:56 14.29 -13.75 O 17.94 -7.46 O 19.16 -9.57 O 13.09 -11.66 C:113 14.29 -9.57 C:122 15.50 -8.85 C:115 16.71 -10.96 O 15.50 -13.05 C:167 17.94 -8.85 C:151 14.29 -10.96 C:124 16.71 -9.57 C:147 15.50 -11.66 1 8 1 2 9 2 3 9 1 4 10 1 5 6 1 5 10 2 6 11 2 7 11 1 7 12 2 8 12 1 9 11 1 10 12 1', 'C8H8O4', 168.083, 'C-D', 'Aldrich H3,600-1', 2644, '', '', '2', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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