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
(10959, 'Fesumtuorin E', '', 'Chromans', 'Coumarins', 'Furocoumarins', '[CH3:8004][C:8003]1([CH3:8005])O[CH:8002]1[CH2:8001]O[c:8]3[c:9]2O[C@@:2]8([CH:3]=[CH:4][c:10]2[cH:5][c:6]4[cH:103][cH:102]o[c:7]34)O[C@@H:2002]([CH2:2003]O[c:208]6[c:207]5o[cH:302][cH:303][c:206]5[cH:205][c:210]7[cH:204][cH:203][c:202](=O)o[c:209]67)[C@@:2001]([CH3:2102])([CH3:2101])O8', 'CC1(C)OC1COc3c2O[C@@]8(C=Cc2cc4ccoc34)O[C@@H](COc6c5occc5cc7ccc(=O)oc67)[C@@](C)(C)O8', '[CH3:25][C:58]1([CH3:19])O[CH:62]1[CH2:72]O[c:132]3[c:142]2O[C@@:118]8([CH:119]=[CH:130][c:117]2[cH:113][c:123]4[cH:107][cH:145]o[c:148]34)O[C@@H:81]([CH2:71]O[c:131]6[c:148]5o[cH:147][cH:107][c:126]5[cH:114][c:117]7[cH:144][cH:115][c:160](=O)o[c:143]67)[C@@:83]([CH3:28])([CH3:23])O8', '42 49 C:8004 14.09 -5.11 C:8005 15.31 -7.21 C:2102 17.95 -8.89 C:2101 16.65 -8.34 O 21.30 -7.72 C:4 14.09 -13.51 C:3 15.31 -12.81 C:102 8.29 -12.10 C:302 21.92 -16.01 C:203 23.34 -9.12 C:103 9.11 -13.24 C:303 23.12 -15.31 C:204 23.91 -10.39 C:5 11.65 -13.51 C:205 23.65 -12.81 C:8001 12.86 -8.61 C:2003 18.93 -11.09 O 11.65 -9.33 O 19.49 -12.38 O 14.09 -10.73 O 12.86 -5.81 O 16.59 -11.99 O 15.45 -10.03 O 9.11 -11.00 O 20.89 -15.07 O 21.13 -10.10 C:10 12.86 -12.81 C:9 12.86 -11.42 C:8 11.65 -10.73 C:208 20.89 -12.53 C:202 21.92 -8.97 C:6 10.45 -12.81 C:206 22.83 -13.94 C:210 23.12 -11.53 C:7 10.45 -11.42 C:207 21.45 -13.79 C:209 21.70 -11.42 C:8002 12.86 -7.21 C:2002 17.53 -11.00 C:8003 14.09 -6.51 C:2001 16.82 -9.73 C:2 15.31 -11.42 1 40 1 2 40 1 41 3 -1 41 4 -2 5 31 2 6 7 2 6 27 1 7 42 1 8 11 2 8 24 1 9 12 2 9 25 1 10 13 2 10 31 1 11 32 1 12 33 1 13 34 1 14 27 2 14 32 1 15 33 2 15 34 1 16 18 1 16 38 1 17 19 1 39 17 -2 18 29 1 19 30 1 20 28 1 20 42 1 21 38 1 21 40 1 22 39 1 42 22 -2 23 41 1 42 23 -1 24 35 1 25 36 1 26 31 1 26 37 1 27 28 1 28 29 2 29 35 1 30 36 2 30 37 1 32 35 2 33 36 1 34 37 2 38 40 1 39 41 1', '42 49 C 14.09 -5.11 C 15.31 -7.21 C 17.95 -8.89 C 16.65 -8.34 O 21.30 -7.72 C 14.09 -13.51 C 15.31 -12.81 C 8.29 -12.10 C 21.92 -16.01 C 23.34 -9.12 C 9.11 -13.24 C 23.12 -15.31 C 23.91 -10.39 C 11.65 -13.51 C 23.65 -12.81 C 12.86 -8.61 C 18.93 -11.09 O 11.65 -9.33 O 19.49 -12.38 O 14.09 -10.73 O 12.86 -5.81 O 16.59 -11.99 O 15.45 -10.03 O 9.11 -11.00 O 20.89 -15.07 O 21.13 -10.10 C 12.86 -12.81 C 12.86 -11.42 C 11.65 -10.73 C 20.89 -12.53 C 21.92 -8.97 C 10.45 -12.81 C 22.83 -13.94 C 23.12 -11.53 C 10.45 -11.42 C 21.45 -13.79 C 21.70 -11.42 C 12.86 -7.21 C 17.53 -11.00 C 14.09 -6.51 C 16.82 -9.73 C 15.31 -11.42 1 40 1 2 40 1 41 3 -1 41 4 -2 5 31 2 6 7 2 6 27 1 7 42 1 8 11 2 8 24 1 9 12 2 9 25 1 10 13 2 10 31 1 11 32 1 12 33 1 13 34 1 14 27 2 14 32 1 15 33 2 15 34 1 16 18 1 16 38 1 17 19 1 39 17 -2 18 29 1 19 30 1 20 28 1 20 42 1 21 38 1 21 40 1 22 39 1 42 22 -2 23 41 1 42 23 -1 24 35 1 25 36 1 26 31 1 26 37 1 27 28 1 28 29 2 29 35 1 30 36 2 30 37 1 32 35 2 33 36 1 34 37 2 38 40 1 39 41 1', '42 49 C:25 14.09 -5.11 C:19 15.31 -7.21 C:28 17.95 -8.89 C:23 16.65 -8.34 O 21.30 -7.72 C:130 14.09 -13.51 C:119 15.31 -12.81 C:145 8.29 -12.10 C:147 21.92 -16.01 C:115 23.34 -9.12 C:107 9.11 -13.24 C:107 23.12 -15.31 C:144 23.91 -10.39 C:113 11.65 -13.51 C:114 23.65 -12.81 C:72 12.86 -8.61 C:71 18.93 -11.09 O 11.65 -9.33 O 19.49 -12.38 O 14.09 -10.73 O 12.86 -5.81 O 16.59 -11.99 O 15.45 -10.03 O 9.11 -11.00 O 20.89 -15.07 O 21.13 -10.10 C:117 12.86 -12.81 C:142 12.86 -11.42 C:132 11.65 -10.73 C:131 20.89 -12.53 C:160 21.92 -8.97 C:123 10.45 -12.81 C:126 22.83 -13.94 C:117 23.12 -11.53 C:148 10.45 -11.42 C:148 21.45 -13.79 C:143 21.70 -11.42 C:62 12.86 -7.21 C:81 17.53 -11.00 C:58 14.09 -6.51 C:83 16.82 -9.73 C:118 15.31 -11.42 1 40 1 2 40 1 41 3 -1 41 4 -2 5 31 2 6 7 2 6 27 1 7 42 1 8 11 2 8 24 1 9 12 2 9 25 1 10 13 2 10 31 1 11 32 1 12 33 1 13 34 1 14 27 2 14 32 1 15 33 2 15 34 1 16 18 1 16 38 1 17 19 1 39 17 -2 18 29 1 19 30 1 20 28 1 20 42 1 21 38 1 21 40 1 22 39 1 42 22 -2 23 41 1 42 23 -1 24 35 1 25 36 1 26 31 1 26 37 1 27 28 1 28 29 2 29 35 1 30 36 2 30 37 1 32 35 2 33 36 1 34 37 2 38 40 1 39 41 1', 'C32H28O10', 572.336, 'C', 'ph53_689_5', 2862, '', '', '2', 1, NULL, NULL),
(10960, 'Fesumtuorin C', '', 'Chromans', 'Coumarins', 'Furocoumarins', '[CH3:8203][C:8201]([CH3:8202])(O)[CH:8002]([CH2:8001]O[c:8]2[c:7]1o[cH:102][cH:103][c:6]1[cH:5][c:10]3[cH:4][cH:3][c:2](=O)o[c:9]23)O[C:8003]([CH3:8301])([CH3:8302])[CH:8004](O)[CH2:8005]O[c:205]5[c:206]4[cH:303][cH:302]o[c:207]4[cH:208][c:209]6o[c:202](=O)[cH:203][cH:204][c:210]56', 'CC(C)(O)C(COc2c1occc1cc3ccc(=O)oc23)OC(C)(C)C(O)COc5c4ccoc4cc6oc(=O)ccc56', '[CH3:26][C:73]([CH3:27])(O)[CH:80]([CH2:76]O[c:132]2[c:148]1o[cH:148][cH:108][c:128]1[cH:114][c:118]3[cH:147][cH:115][c:163](=O)o[c:143]23)O[C:80]([CH3:23])([CH3:24])[CH:77](O)[CH2:76]O[c:150]5[c:115]4[cH:106][cH:147]o[c:160]4[cH:94][c:153]6o[c:163](=O)[cH:112][cH:141][c:108]56', '43 48 C:8203 21.49 -9.64 C:8202 20.28 -7.56 C:8301 18.37 -5.98 C:8302 19.16 -7.04 O 13.03 -13.13 O 22.70 -13.13 O 16.58 -5.40 O 21.49 -8.17 C:102 14.49 -14.45 C:302 10.12 -5.34 C:3 21.49 -15.15 C:203 14.21 -11.04 C:103 15.30 -15.58 C:303 11.51 -5.48 C:4 20.28 -15.85 C:204 14.21 -9.64 C:5 17.85 -15.85 C:208 10.60 -8.96 C:8005 15.38 -7.56 C:8001 19.07 -11.04 O 14.21 -6.84 O 17.85 -11.69 O 17.85 -8.89 O 9.56 -6.63 O 15.30 -13.33 O 11.82 -11.04 O 20.28 -13.13 C:205 13.03 -7.56 C:8 17.85 -13.13 C:202 13.03 -11.74 C:2 21.49 -13.75 C:6 16.64 -15.15 C:10 19.07 -15.15 C:207 10.60 -7.56 C:209 11.82 -9.64 C:206 11.82 -6.84 C:210 13.03 -8.96 C:7 16.64 -13.75 C:9 19.07 -13.75 C:8004 16.58 -6.84 C:8002 19.07 -9.59 C:8201 20.28 -8.89 C:8003 17.85 -7.56 1 42 1 2 42 1 3 43 1 4 43 1 5 30 2 6 31 2 7 40 1 8 42 1 9 13 2 9 25 1 10 14 2 10 24 1 11 15 2 11 31 1 12 16 2 12 30 1 13 32 1 14 36 1 15 33 1 16 37 1 17 32 1 17 33 2 18 34 2 18 35 1 19 21 1 19 40 1 20 22 1 20 41 1 21 28 1 22 29 1 23 41 1 23 43 1 24 34 1 25 38 1 26 30 1 26 35 1 27 31 1 27 39 1 28 36 2 28 37 1 29 38 1 29 39 2 32 38 2 33 39 1 34 36 1 35 37 2 40 43 1 41 42 1', '43 48 C 21.49 -9.64 C 20.28 -7.56 C 18.37 -5.98 C 19.16 -7.04 O 13.03 -13.13 O 22.70 -13.13 O 16.58 -5.40 O 21.49 -8.17 C 14.49 -14.45 C 10.12 -5.34 C 21.49 -15.15 C 14.21 -11.04 C 15.30 -15.58 C 11.51 -5.48 C 20.28 -15.85 C 14.21 -9.64 C 17.85 -15.85 C 10.60 -8.96 C 15.38 -7.56 C 19.07 -11.04 O 14.21 -6.84 O 17.85 -11.69 O 17.85 -8.89 O 9.56 -6.63 O 15.30 -13.33 O 11.82 -11.04 O 20.28 -13.13 C 13.03 -7.56 C 17.85 -13.13 C 13.03 -11.74 C 21.49 -13.75 C 16.64 -15.15 C 19.07 -15.15 C 10.60 -7.56 C 11.82 -9.64 C 11.82 -6.84 C 13.03 -8.96 C 16.64 -13.75 C 19.07 -13.75 C 16.58 -6.84 C 19.07 -9.59 C 20.28 -8.89 C 17.85 -7.56 1 42 1 2 42 1 3 43 1 4 43 1 5 30 2 6 31 2 7 40 1 8 42 1 9 13 2 9 25 1 10 14 2 10 24 1 11 15 2 11 31 1 12 16 2 12 30 1 13 32 1 14 36 1 15 33 1 16 37 1 17 32 1 17 33 2 18 34 2 18 35 1 19 21 1 19 40 1 20 22 1 20 41 1 21 28 1 22 29 1 23 41 1 23 43 1 24 34 1 25 38 1 26 30 1 26 35 1 27 31 1 27 39 1 28 36 2 28 37 1 29 38 1 29 39 2 32 38 2 33 39 1 34 36 1 35 37 2 40 43 1 41 42 1', '43 48 C:26 21.49 -9.64 C:27 20.28 -7.56 C:23 18.37 -5.98 C:24 19.16 -7.04 O 13.03 -13.13 O 22.70 -13.13 O 16.58 -5.40 O 21.49 -8.17 C:148 14.49 -14.45 C:147 10.12 -5.34 C:115 21.49 -15.15 C:112 14.21 -11.04 C:108 15.30 -15.58 C:106 11.51 -5.48 C:147 20.28 -15.85 C:141 14.21 -9.64 C:114 17.85 -15.85 C:94 10.60 -8.96 C:76 15.38 -7.56 C:76 19.07 -11.04 O 14.21 -6.84 O 17.85 -11.69 O 17.85 -8.89 O 9.56 -6.63 O 15.30 -13.33 O 11.82 -11.04 O 20.28 -13.13 C:150 13.03 -7.56 C:132 17.85 -13.13 C:163 13.03 -11.74 C:163 21.49 -13.75 C:128 16.64 -15.15 C:118 19.07 -15.15 C:160 10.60 -7.56 C:153 11.82 -9.64 C:115 11.82 -6.84 C:108 13.03 -8.96 C:148 16.64 -13.75 C:143 19.07 -13.75 C:77 16.58 -6.84 C:80 19.07 -9.59 C:73 20.28 -8.89 C:80 17.85 -7.56 1 42 1 2 42 1 3 43 1 4 43 1 5 30 2 6 31 2 7 40 1 8 42 1 9 13 2 9 25 1 10 14 2 10 24 1 11 15 2 11 31 1 12 16 2 12 30 1 13 32 1 14 36 1 15 33 1 16 37 1 17 32 1 17 33 2 18 34 2 18 35 1 19 21 1 19 40 1 20 22 1 20 41 1 21 28 1 22 29 1 23 41 1 23 43 1 24 34 1 25 38 1 26 30 1 26 35 1 27 31 1 27 39 1 28 36 2 28 37 1 29 38 1 29 39 2 32 38 2 33 39 1 34 36 1 35 37 2 40 43 1 41 42 1', 'C32H30O11', 590.336, 'M', 'ph53_689_3', 2862, '', '', '2', 1, NULL, NULL),
(10961, 'Fesumtuorin H', '', 'Chromans', 'Coumarins', 'Furocoumarins', '[CH3:5005][C:5003]1([CH3:5004])O[CH:5002]1[CH2:5001]O[c:5]3[c:10]2[CH:4]=[CH:3][C@:2]8(O[c:9]2[cH:8][c:7]4o[cH:102][cH:103][c:6]34)O[C@@H:2002]([CH2:2003]O[c:208]6[c:207]5o[cH:302][cH:303][c:206]5[cH:205][c:210]7[cH:204][cH:203][c:202](=O)o[c:209]67)[C@:2001]([CH3:2101])([CH3:2102])O8', 'CC1(C)OC1COc3c2C=C[C@]8(Oc2cc4occc34)O[C@@H](COc6c5occc5cc7ccc(=O)oc67)[C@](C)(C)O8', '[CH3:19][C:58]1([CH3:25])O[CH:61]1[CH2:72]O[c:148]3[c:108]2[CH:124]=[CH:118][C@:118]8(O[c:151]2[cH:95][c:157]4o[cH:144][cH:104][c:113]34)O[C@@H:81]([CH2:71]O[c:131]6[c:148]5o[cH:147][cH:107][c:126]5[cH:114][c:117]7[cH:144][cH:115][c:160](=O)o[c:143]67)[C@:83]([CH3:23])([CH3:28])O8', '42 49 C:5005 12.83 -14.16 C:5004 11.63 -16.26 C:2101 16.67 -5.50 C:2102 17.97 -6.05 O 21.33 -4.88 C:4 14.09 -10.68 C:3 15.33 -9.98 C:302 21.95 -13.18 C:102 8.30 -9.27 C:203 23.36 -6.28 C:303 23.14 -12.47 C:103 9.12 -10.41 C:204 23.93 -7.54 C:8 11.63 -7.89 C:205 23.67 -9.98 C:5001 10.41 -12.77 C:2003 18.95 -8.26 O 11.63 -12.08 O 19.51 -9.55 O 14.09 -7.89 O 10.41 -15.55 O 16.61 -9.16 O 15.47 -7.18 O 9.12 -8.16 O 20.92 -12.24 O 21.16 -7.25 C:9 12.83 -8.59 C:10 12.83 -9.98 C:5 11.63 -10.68 C:208 20.92 -9.70 C:202 21.95 -6.13 C:206 22.86 -11.11 C:210 23.14 -8.70 C:7 10.41 -8.59 C:6 10.41 -9.98 C:207 21.48 -10.96 C:209 21.73 -8.59 C:5002 10.41 -14.15 C:2002 17.55 -8.16 C:5003 11.63 -14.86 C:2001 16.84 -6.88 C:2 15.33 -8.59 1 40 1 2 40 1 41 3 -2 41 4 -1 5 31 2 6 7 2 6 28 1 7 42 1 8 11 2 8 25 1 9 12 2 9 24 1 10 13 2 10 31 1 11 32 1 12 35 1 13 33 1 14 27 2 14 34 1 15 32 2 15 33 1 16 18 1 16 38 1 17 19 1 39 17 -2 18 29 1 19 30 1 20 27 1 20 42 1 21 38 1 21 40 1 22 39 1 42 22 -2 23 41 1 42 23 -1 24 34 1 25 36 1 26 31 1 26 37 1 27 28 1 28 29 2 29 35 1 30 36 2 30 37 1 32 36 1 33 37 2 34 35 2 38 40 1 39 41 1', '42 49 C 12.83 -14.16 C 11.63 -16.26 C 16.67 -5.50 C 17.97 -6.05 O 21.33 -4.88 C 14.09 -10.68 C 15.33 -9.98 C 21.95 -13.18 C 8.30 -9.27 C 23.36 -6.28 C 23.14 -12.47 C 9.12 -10.41 C 23.93 -7.54 C 11.63 -7.89 C 23.67 -9.98 C 10.41 -12.77 C 18.95 -8.26 O 11.63 -12.08 O 19.51 -9.55 O 14.09 -7.89 O 10.41 -15.55 O 16.61 -9.16 O 15.47 -7.18 O 9.12 -8.16 O 20.92 -12.24 O 21.16 -7.25 C 12.83 -8.59 C 12.83 -9.98 C 11.63 -10.68 C 20.92 -9.70 C 21.95 -6.13 C 22.86 -11.11 C 23.14 -8.70 C 10.41 -8.59 C 10.41 -9.98 C 21.48 -10.96 C 21.73 -8.59 C 10.41 -14.15 C 17.55 -8.16 C 11.63 -14.86 C 16.84 -6.88 C 15.33 -8.59 1 40 1 2 40 1 41 3 -2 41 4 -1 5 31 2 6 7 2 6 28 1 7 42 1 8 11 2 8 25 1 9 12 2 9 24 1 10 13 2 10 31 1 11 32 1 12 35 1 13 33 1 14 27 2 14 34 1 15 32 2 15 33 1 16 18 1 16 38 1 17 19 1 39 17 -2 18 29 1 19 30 1 20 27 1 20 42 1 21 38 1 21 40 1 22 39 1 42 22 -2 23 41 1 42 23 -1 24 34 1 25 36 1 26 31 1 26 37 1 27 28 1 28 29 2 29 35 1 30 36 2 30 37 1 32 36 1 33 37 2 34 35 2 38 40 1 39 41 1', '42 49 C:19 12.83 -14.16 C:25 11.63 -16.26 C:23 16.67 -5.50 C:28 17.97 -6.05 O 21.33 -4.88 C:124 14.09 -10.68 C:118 15.33 -9.98 C:147 21.95 -13.18 C:144 8.30 -9.27 C:115 23.36 -6.28 C:107 23.14 -12.47 C:104 9.12 -10.41 C:144 23.93 -7.54 C:95 11.63 -7.89 C:114 23.67 -9.98 C:72 10.41 -12.77 C:71 18.95 -8.26 O 11.63 -12.08 O 19.51 -9.55 O 14.09 -7.89 O 10.41 -15.55 O 16.61 -9.16 O 15.47 -7.18 O 9.12 -8.16 O 20.92 -12.24 O 21.16 -7.25 C:151 12.83 -8.59 C:108 12.83 -9.98 C:148 11.63 -10.68 C:131 20.92 -9.70 C:160 21.95 -6.13 C:126 22.86 -11.11 C:117 23.14 -8.70 C:157 10.41 -8.59 C:113 10.41 -9.98 C:148 21.48 -10.96 C:143 21.73 -8.59 C:61 10.41 -14.15 C:81 17.55 -8.16 C:58 11.63 -14.86 C:83 16.84 -6.88 C:118 15.33 -8.59 1 40 1 2 40 1 41 3 -2 41 4 -1 5 31 2 6 7 2 6 28 1 7 42 1 8 11 2 8 25 1 9 12 2 9 24 1 10 13 2 10 31 1 11 32 1 12 35 1 13 33 1 14 27 2 14 34 1 15 32 2 15 33 1 16 18 1 16 38 1 17 19 1 39 17 -2 18 29 1 19 30 1 20 27 1 20 42 1 21 38 1 21 40 1 22 39 1 42 22 -2 23 41 1 42 23 -1 24 34 1 25 36 1 26 31 1 26 37 1 27 28 1 28 29 2 29 35 1 30 36 2 30 37 1 32 36 1 33 37 2 34 35 2 38 40 1 39 41 1', 'C32H28O10', 572.336, 'C', 'ph53_689_8', 2862, '', '', '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
(10973, 'trans-p-Coumaric acid 4-O-(2''-O- -d-apiofuranosyl)- -d-glucopyranoside', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', 'O=[C:9](O)[CH:8]=[CH:7][c:1]3[cH:2][cH:3][c:4](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O[C@@H:201]2O[CH2:204][C@:203](O)([CH2:205]O)[C@H:202]2O)[cH:5][cH:6]3', 'O=C(O)C=Cc3ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc3', 'O=[C:176](O)[CH:124]=[CH:142][c:132]3[cH:131][cH:118][c:160](O[C@@H:101]1O[C@H:78]([CH2:63]O)[C@@H:71](O)[C@H:78](O)[C@H:80]1O[C@@H:111]2O[CH2:76][C@:81](O)([CH2:66]O)[C@H:79]2O)[cH:118][cH:131]3', '32 34 O 22.85 -6.24 O 12.03 -5.55 O 8.17 -14.90 O 24.07 -8.34 O 10.86 -7.63 O 10.86 -10.48 O 12.92 -14.90 O 10.86 -15.58 C:8 21.67 -8.34 C:7 20.45 -7.63 C:2 19.25 -9.75 C:6 18.04 -7.63 C:3 18.04 -10.48 C:5 16.85 -8.34 C:106 13.24 -6.24 C:205 9.54 -15.23 C:204 9.80 -13.02 O 10.75 -11.98 O 15.65 -10.48 O 14.44 -8.34 O 13.24 -11.85 C:9 22.85 -7.63 C:1 19.25 -8.34 C:4 16.85 -9.75 C:104 12.03 -8.34 C:103 12.03 -9.76 C:202 11.88 -13.93 C:105 13.24 -7.63 C:201 12.03 -12.55 C:101 14.44 -9.75 C:102 13.24 -10.48 C:203 10.51 -14.22 1 22 2 2 15 1 3 16 1 4 22 1 25 5 -2 26 6 -1 27 7 -2 32 8 -2 9 10 2 9 22 1 10 23 1 11 13 2 11 23 1 12 14 1 12 23 2 13 24 1 14 24 2 28 15 -1 32 16 -1 17 18 1 17 32 1 18 29 1 19 24 1 30 19 -1 20 28 1 20 30 1 29 21 -1 31 21 -2 25 26 1 25 28 1 26 31 1 27 29 1 27 32 1 30 31 1', '32 34 O 22.85 -6.24 O 12.03 -5.55 O 8.17 -14.90 O 24.07 -8.34 O 10.86 -7.63 O 10.86 -10.48 O 12.92 -14.90 O 10.86 -15.58 C 21.67 -8.34 C 20.45 -7.63 C 19.25 -9.75 C 18.04 -7.63 C 18.04 -10.48 C 16.85 -8.34 C 13.24 -6.24 C 9.54 -15.23 C 9.80 -13.02 O 10.75 -11.98 O 15.65 -10.48 O 14.44 -8.34 O 13.24 -11.85 C 22.85 -7.63 C 19.25 -8.34 C 16.85 -9.75 C 12.03 -8.34 C 12.03 -9.76 C 11.88 -13.93 C 13.24 -7.63 C 12.03 -12.55 C 14.44 -9.75 C 13.24 -10.48 C 10.51 -14.22 1 22 2 2 15 1 3 16 1 4 22 1 25 5 -2 26 6 -1 27 7 -2 32 8 -2 9 10 2 9 22 1 10 23 1 11 13 2 11 23 1 12 14 1 12 23 2 13 24 1 14 24 2 28 15 -1 32 16 -1 17 18 1 17 32 1 18 29 1 19 24 1 30 19 -1 20 28 1 20 30 1 29 21 -1 31 21 -2 25 26 1 25 28 1 26 31 1 27 29 1 27 32 1 30 31 1', '32 34 O 22.85 -6.24 O 12.03 -5.55 O 8.17 -14.90 O 24.07 -8.34 O 10.86 -7.63 O 10.86 -10.48 O 12.92 -14.90 O 10.86 -15.58 C:124 21.67 -8.34 C:142 20.45 -7.63 C:131 19.25 -9.75 C:131 18.04 -7.63 C:118 18.04 -10.48 C:118 16.85 -8.34 C:63 13.24 -6.24 C:66 9.54 -15.23 C:76 9.80 -13.02 O 10.75 -11.98 O 15.65 -10.48 O 14.44 -8.34 O 13.24 -11.85 C:176 22.85 -7.63 C:132 19.25 -8.34 C:160 16.85 -9.75 C:71 12.03 -8.34 C:78 12.03 -9.76 C:79 11.88 -13.93 C:78 13.24 -7.63 C:111 12.03 -12.55 C:101 14.44 -9.75 C:80 13.24 -10.48 C:81 10.51 -14.22 1 22 2 2 15 1 3 16 1 4 22 1 25 5 -2 26 6 -1 27 7 -2 32 8 -2 9 10 2 9 22 1 10 23 1 11 13 2 11 23 1 12 14 1 12 23 2 13 24 1 14 24 2 28 15 -1 32 16 -1 17 18 1 17 32 1 18 29 1 19 24 1 30 19 -1 20 28 1 20 30 1 29 21 -1 31 21 -2 25 26 1 25 28 1 26 31 1 27 29 1 27 32 1 30 31 1', 'C20H26O12', 458.207, 'M+W', 'ph55_263_2', 2864, '', '', '1', 1, NULL, NULL),
(10974, 'cis-p-Coumaric acid 4-O-(2''-O- -d-apiofuranosyl)- -d-glucopyranoside', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', 'O=[C:9](O)[CH:8]=[CH:7][c:1]3[cH:2][cH:3][c:4](O[C@@H:101]1O[C@H:105]([CH2:106]O)[C@@H:104](O)[C@H:103](O)[C@H:102]1O[C@@H:201]2O[CH2:204][C@:203](O)([CH2:205]O)[C@H:202]2O)[cH:5][cH:6]3', 'O=C(O)C=Cc3ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc3', 'O=[C:178](O)[CH:126]=[CH:130][c:131]3[cH:130][cH:116][c:156](O[C@@H:99]1O[C@H:76]([CH2:61]O)[C@@H:70](O)[C@H:76](O)[C@H:79]1O[C@@H:110]2O[CH2:74][C@:80](O)([CH2:64]O)[C@H:77]2O)[cH:116][cH:130]3', '32 34 O 21.07 -10.48 O 12.59 -5.55 O 8.75 -14.91 O 23.49 -10.49 O 11.43 -7.65 O 11.43 -10.49 O 13.48 -14.91 O 11.43 -15.59 C:8 22.27 -8.36 C:7 21.07 -7.65 C:2 19.86 -9.77 C:6 18.65 -7.65 C:3 18.65 -10.49 C:5 17.44 -8.36 C:106 13.80 -6.25 C:205 10.12 -15.24 C:204 10.38 -13.03 O 11.32 -12.00 O 16.24 -10.49 O 15.01 -8.36 O 13.80 -11.87 C:9 22.27 -9.77 C:1 19.86 -8.36 C:4 17.44 -9.77 C:104 12.59 -8.36 C:103 12.59 -9.78 C:202 12.44 -13.95 C:105 13.80 -7.65 C:201 12.59 -12.56 C:101 15.01 -9.77 C:102 13.80 -10.48 C:203 11.08 -14.24 1 22 2 2 15 1 3 16 1 4 22 1 25 5 -2 26 6 -1 27 7 -2 32 8 -2 9 10 2 9 22 1 10 23 1 11 13 2 11 23 1 12 14 1 12 23 2 13 24 1 14 24 2 28 15 -1 32 16 -1 17 18 1 17 32 1 18 29 1 19 24 1 30 19 -1 20 28 1 20 30 1 29 21 -1 31 21 -2 25 26 1 25 28 1 26 31 1 27 29 1 27 32 1 30 31 1', '32 34 O 21.07 -10.48 O 12.59 -5.55 O 8.75 -14.91 O 23.49 -10.49 O 11.43 -7.65 O 11.43 -10.49 O 13.48 -14.91 O 11.43 -15.59 C 22.27 -8.36 C 21.07 -7.65 C 19.86 -9.77 C 18.65 -7.65 C 18.65 -10.49 C 17.44 -8.36 C 13.80 -6.25 C 10.12 -15.24 C 10.38 -13.03 O 11.32 -12.00 O 16.24 -10.49 O 15.01 -8.36 O 13.80 -11.87 C 22.27 -9.77 C 19.86 -8.36 C 17.44 -9.77 C 12.59 -8.36 C 12.59 -9.78 C 12.44 -13.95 C 13.80 -7.65 C 12.59 -12.56 C 15.01 -9.77 C 13.80 -10.48 C 11.08 -14.24 1 22 2 2 15 1 3 16 1 4 22 1 25 5 -2 26 6 -1 27 7 -2 32 8 -2 9 10 2 9 22 1 10 23 1 11 13 2 11 23 1 12 14 1 12 23 2 13 24 1 14 24 2 28 15 -1 32 16 -1 17 18 1 17 32 1 18 29 1 19 24 1 30 19 -1 20 28 1 20 30 1 29 21 -1 31 21 -2 25 26 1 25 28 1 26 31 1 27 29 1 27 32 1 30 31 1', '32 34 O 21.07 -10.48 O 12.59 -5.55 O 8.75 -14.91 O 23.49 -10.49 O 11.43 -7.65 O 11.43 -10.49 O 13.48 -14.91 O 11.43 -15.59 C:126 22.27 -8.36 C:130 21.07 -7.65 C:130 19.86 -9.77 C:130 18.65 -7.65 C:116 18.65 -10.49 C:116 17.44 -8.36 C:61 13.80 -6.25 C:64 10.12 -15.24 C:74 10.38 -13.03 O 11.32 -12.00 O 16.24 -10.49 O 15.01 -8.36 O 13.80 -11.87 C:178 22.27 -9.77 C:131 19.86 -8.36 C:156 17.44 -9.77 C:70 12.59 -8.36 C:76 12.59 -9.78 C:77 12.44 -13.95 C:76 13.80 -7.65 C:110 12.59 -12.56 C:99 15.01 -9.77 C:79 13.80 -10.48 C:80 11.08 -14.24 1 22 2 2 15 1 3 16 1 4 22 1 25 5 -2 26 6 -1 27 7 -2 32 8 -2 9 10 2 9 22 1 10 23 1 11 13 2 11 23 1 12 14 1 12 23 2 13 24 1 14 24 2 28 15 -1 32 16 -1 17 18 1 17 32 1 18 29 1 19 24 1 30 19 -1 20 28 1 20 30 1 29 21 -1 31 21 -2 25 26 1 25 28 1 26 31 1 27 29 1 27 32 1 30 31 1', 'C20H26O12', 458.207, 'W', 'ph55_263_3', 2864, '', '', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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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
(11010, '(2,3-trans-3,4-trans)-3,4-Dimethoxy-(2'''',3'''':7,8)-furano-flavan)', '', 'Flavonoids', 'Flavonoids', 'Flavans', '[CH3:4001]O[C@@H:4]4[c:10]2[cH:5][cH:6][c:7]1o[cH:202][cH:203][c:8]1[c:9]2O[C@H:2]([c:101]3[cH:102][cH:103][cH:104][cH:105][cH:106]3)[C@H:3]4O[CH3:3001]', 'CO[C@@H]4c2ccc1occc1c2O[C@H](c3ccccc3)[C@H]4OC', '[CH3:60]O[C@@H:80]4[c:115]2[cH:105][cH:124][c:156]1o[cH:144][cH:104][c:117]1[c:148]2O[C@H:81]([c:138]3[cH:127][cH:128][cH:128][cH:128][cH:127]3)[C@H:82]4O[CH3:58]', '23 26 C:4001 14.85 -14.10 C:3001 18.54 -13.41 C:104 20.91 -7.84 C:103 20.91 -9.21 C:105 19.71 -7.11 C:202 11.96 -7.69 C:102 19.71 -9.91 C:106 18.54 -7.84 C:5 13.64 -12.03 C:203 13.36 -7.84 C:6 12.41 -11.31 O 16.07 -13.41 O 18.54 -12.03 O 16.07 -9.21 O 11.38 -8.97 C:101 18.54 -9.21 C:10 14.85 -11.31 C:9 14.85 -9.91 C:7 12.41 -9.91 C:8 13.64 -9.21 C:4 16.07 -12.03 C:2 17.29 -9.91 C:3 17.29 -11.31 1 12 1 2 13 1 3 4 2 3 5 1 4 7 1 5 8 2 6 10 2 6 15 1 7 16 2 8 16 1 9 11 2 9 17 1 10 20 1 11 19 1 21 12 -2 23 13 -1 14 18 1 14 22 1 15 19 1 22 16 -2 17 18 2 17 21 1 18 20 1 19 20 2 21 23 1 22 23 1', '23 26 C 14.85 -14.10 C 18.54 -13.41 C 20.91 -7.84 C 20.91 -9.21 C 19.71 -7.11 C 11.96 -7.69 C 19.71 -9.91 C 18.54 -7.84 C 13.64 -12.03 C 13.36 -7.84 C 12.41 -11.31 O 16.07 -13.41 O 18.54 -12.03 O 16.07 -9.21 O 11.38 -8.97 C 18.54 -9.21 C 14.85 -11.31 C 14.85 -9.91 C 12.41 -9.91 C 13.64 -9.21 C 16.07 -12.03 C 17.29 -9.91 C 17.29 -11.31 1 12 1 2 13 1 3 4 2 3 5 1 4 7 1 5 8 2 6 10 2 6 15 1 7 16 2 8 16 1 9 11 2 9 17 1 10 20 1 11 19 1 21 12 -2 23 13 -1 14 18 1 14 22 1 15 19 1 22 16 -2 17 18 2 17 21 1 18 20 1 19 20 2 21 23 1 22 23 1', '23 26 C:60 14.85 -14.10 C:58 18.54 -13.41 C:128 20.91 -7.84 C:128 20.91 -9.21 C:128 19.71 -7.11 C:144 11.96 -7.69 C:127 19.71 -9.91 C:127 18.54 -7.84 C:105 13.64 -12.03 C:104 13.36 -7.84 C:124 12.41 -11.31 O 16.07 -13.41 O 18.54 -12.03 O 16.07 -9.21 O 11.38 -8.97 C:138 18.54 -9.21 C:115 14.85 -11.31 C:148 14.85 -9.91 C:156 12.41 -9.91 C:117 13.64 -9.21 C:80 16.07 -12.03 C:81 17.29 -9.91 C:82 17.29 -11.31 1 12 1 2 13 1 3 4 2 3 5 1 4 7 1 5 8 2 6 10 2 6 15 1 7 16 2 8 16 1 9 11 2 9 17 1 10 20 1 11 19 1 21 12 -2 23 13 -1 14 18 1 14 22 1 15 19 1 22 16 -2 17 18 2 17 21 1 18 20 1 19 20 2 21 23 1 22 23 1', 'C19H18O4', 310.201, 'C', 'ph55_787_10', 2870, '', '', '1', 1, NULL, NULL),
(11011, 'Tunicatachalcone', '3'',3''-Di-(γ,γ-dimethylallyl)-2'',4''-di-oxo-enolchalcone', 'Flavonoids', 'Chalconoids', '', '[CH3:106001]O[C:106]1=[CH:105][C:104](=O)[C:103]([CH2:301][CH:302]=[C:303]([CH3:305])[CH3:304])([CH2:201][CH:202]=[C:203]([CH3:205])[CH3:204])[C:102](=O)[C:101]1=[C:192](O)[CH:91]=[CH:92][c:1]2[cH:2][cH:3][cH:4][cH:5][cH:6]2', 'COC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)C1=C(O)C=Cc2ccccc2', '[CH3:56]O[C:171]1=[CH:99][C:198](=O)[C:62]([CH2:38][CH:118]=[C:135]([CH3:18])[CH3:26])([CH2:38][CH:118]=[C:135]([CH3:18])[CH3:26])[C:206](=O)[C:106]1=[C:179](O)[CH:123]=[CH:143][c:135]2[cH:128][cH:129][cH:130][cH:129][cH:128]2', '30 31 C:106001 17.74 -7.17 C:305 12.86 -14.75 C:304 10.65 -13.77 C:205 9.92 -9.72 C:204 9.68 -12.13 O 12.86 -8.56 O 15.34 -12.76 O 17.74 -12.76 C:91 18.97 -10.66 C:92 18.97 -9.26 C:302 12.61 -12.34 C:202 11.90 -11.13 C:105 15.34 -8.56 C:4 22.61 -7.17 C:3 22.61 -8.56 C:5 21.39 -6.47 C:2 21.39 -9.26 C:6 20.18 -7.17 C:301 13.97 -12.05 C:201 12.86 -10.09 O 17.74 -8.56 C:303 12.04 -13.62 C:203 10.50 -10.99 C:104 14.12 -9.26 C:192 17.74 -11.36 C:102 15.34 -11.36 C:106 16.52 -9.26 C:101 16.52 -10.66 C:1 20.18 -8.56 C:103 14.12 -10.66 1 21 1 2 22 1 3 22 1 4 23 1 5 23 1 6 24 2 7 26 2 8 25 1 9 10 2 9 25 1 10 29 1 11 19 1 11 22 2 12 20 1 12 23 2 13 24 1 13 27 2 14 15 2 14 16 1 15 17 1 16 18 2 17 29 2 18 29 1 19 30 1 20 30 1 21 27 1 24 30 1 25 28 2 26 28 1 26 30 1 27 28 1', '30 31 C 17.74 -7.17 C 12.86 -14.75 C 10.65 -13.77 C 9.92 -9.72 C 9.68 -12.13 O 12.86 -8.56 O 15.34 -12.76 O 17.74 -12.76 C 18.97 -10.66 C 18.97 -9.26 C 12.61 -12.34 C 11.90 -11.13 C 15.34 -8.56 C 22.61 -7.17 C 22.61 -8.56 C 21.39 -6.47 C 21.39 -9.26 C 20.18 -7.17 C 13.97 -12.05 C 12.86 -10.09 O 17.74 -8.56 C 12.04 -13.62 C 10.50 -10.99 C 14.12 -9.26 C 17.74 -11.36 C 15.34 -11.36 C 16.52 -9.26 C 16.52 -10.66 C 20.18 -8.56 C 14.12 -10.66 1 21 1 2 22 1 3 22 1 4 23 1 5 23 1 6 24 2 7 26 2 8 25 1 9 10 2 9 25 1 10 29 1 11 19 1 11 22 2 12 20 1 12 23 2 13 24 1 13 27 2 14 15 2 14 16 1 15 17 1 16 18 2 17 29 2 18 29 1 19 30 1 20 30 1 21 27 1 24 30 1 25 28 2 26 28 1 26 30 1 27 28 1', '30 31 C:56 17.74 -7.17 C:18 12.86 -14.75 C:26 10.65 -13.77 C:18 9.92 -9.72 C:26 9.68 -12.13 O 12.86 -8.56 O 15.34 -12.76 O 17.74 -12.76 C:123 18.97 -10.66 C:143 18.97 -9.26 C:118 12.61 -12.34 C:118 11.90 -11.13 C:99 15.34 -8.56 C:130 22.61 -7.17 C:129 22.61 -8.56 C:129 21.39 -6.47 C:128 21.39 -9.26 C:128 20.18 -7.17 C:38 13.97 -12.05 C:38 12.86 -10.09 O 17.74 -8.56 C:135 12.04 -13.62 C:135 10.50 -10.99 C:198 14.12 -9.26 C:179 17.74 -11.36 C:206 15.34 -11.36 C:171 16.52 -9.26 C:106 16.52 -10.66 C:135 20.18 -8.56 C:62 14.12 -10.66 1 21 1 2 22 1 3 22 1 4 23 1 5 23 1 6 24 2 7 26 2 8 25 1 9 10 2 9 25 1 10 29 1 11 19 1 11 22 2 12 20 1 12 23 2 13 24 1 13 27 2 14 15 2 14 16 1 15 17 1 16 18 2 17 29 2 18 29 1 19 30 1 20 30 1 21 27 1 24 30 1 25 28 2 26 28 1 26 30 1 27 28 1', 'C26H30O4', 406.276, 'C', 'php55_799_1', 2871, '', '', '1', 1, NULL, NULL),
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(11025, 'Pentadecanyl p-hydroxybenzoate', '', 'Aromatics', 'Benzenes', '', '[CH3:7015][CH2:7014][CH2:7013][CH2:7012][CH2:7011][CH2:7010][CH2:7009][CH2:7008][CH2:7007][CH2:7006][CH2:7005][CH2:7004][CH2:7003][CH2:7002][CH2:7001]O[C:7](=O)[c:1]1[cH:2][cH:3][c:4](O)[cH:5][cH:6]1', 'CCCCCCCCCCCCCCCOC(=O)c1ccc(O)cc1', '[CH3:14][CH2:29][CH2:29][CH2:29][CH2:29][CH2:29][CH2:29][CH2:29][CH2:29][CH2:29][CH2:29][CH2:29][CH2:29][CH2:29][CH2:65]O[C:174](=O)[c:129]1[cH:130][cH:115][c:155](O)[cH:115][cH:130]1', '25 25 C:7015 16.74 -11.99 O 13.09 -8.50 O 8.24 -12.69 C:3 10.67 -12.69 C:5 9.46 -10.60 C:2 11.87 -11.99 C:6 10.67 -9.90 C:7014 17.96 -12.69 C:7013 19.17 -11.99 C:7012 20.38 -12.69 C:7011 21.60 -11.99 C:7010 22.81 -12.69 C:7009 24.03 -11.99 C:7008 24.03 -10.60 C:7007 22.81 -9.90 C:7006 21.60 -10.60 C:7005 20.38 -9.90 C:7004 19.17 -10.60 C:7003 17.96 -9.90 C:7002 16.74 -10.60 C:7001 15.52 -9.90 O 14.30 -10.60 C:7 13.09 -9.90 C:4 9.46 -11.99 C:1 11.87 -10.60 1 8 1 2 23 2 3 24 1 4 6 2 4 24 1 5 7 1 5 24 2 6 25 1 7 25 2 8 9 1 9 10 1 10 11 1 11 12 1 12 13 1 13 14 1 14 15 1 15 16 1 16 17 1 17 18 1 18 19 1 19 20 1 20 21 1 21 22 1 22 23 1 23 25 1', '25 25 C 16.74 -11.99 O 13.09 -8.50 O 8.24 -12.69 C 10.67 -12.69 C 9.46 -10.60 C 11.87 -11.99 C 10.67 -9.90 C 17.96 -12.69 C 19.17 -11.99 C 20.38 -12.69 C 21.60 -11.99 C 22.81 -12.69 C 24.03 -11.99 C 24.03 -10.60 C 22.81 -9.90 C 21.60 -10.60 C 20.38 -9.90 C 19.17 -10.60 C 17.96 -9.90 C 16.74 -10.60 C 15.52 -9.90 O 14.30 -10.60 C 13.09 -9.90 C 9.46 -11.99 C 11.87 -10.60 1 8 1 2 23 2 3 24 1 4 6 2 4 24 1 5 7 1 5 24 2 6 25 1 7 25 2 8 9 1 9 10 1 10 11 1 11 12 1 12 13 1 13 14 1 14 15 1 15 16 1 16 17 1 17 18 1 18 19 1 19 20 1 20 21 1 21 22 1 22 23 1 23 25 1', '25 25 C:14 16.74 -11.99 O 13.09 -8.50 O 8.24 -12.69 C:115 10.67 -12.69 C:115 9.46 -10.60 C:130 11.87 -11.99 C:130 10.67 -9.90 C:29 17.96 -12.69 C:29 19.17 -11.99 C:29 20.38 -12.69 C:29 21.60 -11.99 C:29 22.81 -12.69 C:29 24.03 -11.99 C:29 24.03 -10.60 C:29 22.81 -9.90 C:29 21.60 -10.60 C:29 20.38 -9.90 C:29 19.17 -10.60 C:29 17.96 -9.90 C:29 16.74 -10.60 C:65 15.52 -9.90 O 14.30 -10.60 C:174 13.09 -9.90 C:155 9.46 -11.99 C:129 11.87 -10.60 1 8 1 2 23 2 3 24 1 4 6 2 4 24 1 5 7 1 5 24 2 6 25 1 7 25 2 8 9 1 9 10 1 10 11 1 11 12 1 12 13 1 13 14 1 14 15 1 15 16 1 16 17 1 17 18 1 18 19 1 19 20 1 20 21 1 21 22 1 22 23 1 23 25 1', 'C22H36O3', 348.234, 'C', 'php55_933_3', 2874, '', '', '1', 1, NULL, NULL),
(11026, 'Jayacanol', '', 'Flavonoids', 'Flavonoids', 'Flavononols', '[CH3:8005][C:8003]([CH3:8004])=[CH:8002][CH2:8001][c:8]3[c:7]1O[C:202]([CH3:206])([CH3:205])[CH:203]=[CH:204][c:6]1[c:5](O)[c:10]4[C:4](=O)[C@H:3](O)[C@@H:2]([c:101]2[cH:106][cH:105][cH:104][cH:103][c:102]2O)O[c:9]34', 'CC(C)=CCc3c1OC(C)(C)C=Cc1c(O)c4C(=O)[C@H](O)[C@@H](c2ccccc2O)Oc34', '[CH3:18][C:132]([CH3:26])=[CH:122][CH2:21][c:110]3[c:156]1O[C:79]([CH3:28])([CH3:28])[CH:126]=[CH:115][c:103]1[c:161](O)[c:100]4[C:195](=O)[C@H:73](O)[C@@H:79]([c:124]2[cH:127][cH:121][cH:130][cH:118][c:154]2O)O[c:159]34', '31 34 C:8005 14.96 -6.41 C:8004 17.38 -6.41 C:206 9.95 -11.66 C:205 10.95 -9.95 O 17.38 -14.80 O 21.04 -12.70 O 14.96 -14.80 O 19.80 -13.39 C:204 12.53 -13.39 C:203 11.32 -12.70 C:8002 16.16 -8.52 C:104 22.25 -9.20 C:105 21.04 -8.52 C:103 22.25 -10.60 C:106 19.80 -9.20 C:8001 14.96 -9.20 O 17.38 -10.60 O 12.53 -10.60 C:8003 16.16 -7.12 C:4 17.38 -13.39 C:102 21.04 -11.30 C:5 14.96 -13.39 C:6 13.72 -12.70 C:8 14.96 -10.60 C:101 19.80 -10.60 C:7 13.72 -11.30 C:9 16.16 -11.30 C:10 16.16 -12.70 C:3 18.60 -12.70 C:2 18.60 -11.30 C:202 11.32 -11.30 1 19 1 2 19 1 3 31 1 4 31 1 5 20 2 6 21 1 7 22 1 29 8 -1 9 10 2 9 23 1 10 31 1 11 16 1 11 19 2 12 13 1 12 14 2 13 15 2 14 21 1 15 25 1 16 24 1 17 27 1 17 30 1 18 26 1 18 31 1 20 28 1 20 29 1 21 25 2 22 23 1 22 28 2 23 26 2 24 26 1 24 27 2 30 25 -2 27 28 1 29 30 1', '31 34 C 14.96 -6.41 C 17.38 -6.41 C 9.95 -11.66 C 10.95 -9.95 O 17.38 -14.80 O 21.04 -12.70 O 14.96 -14.80 O 19.80 -13.39 C 12.53 -13.39 C 11.32 -12.70 C 16.16 -8.52 C 22.25 -9.20 C 21.04 -8.52 C 22.25 -10.60 C 19.80 -9.20 C 14.96 -9.20 O 17.38 -10.60 O 12.53 -10.60 C 16.16 -7.12 C 17.38 -13.39 C 21.04 -11.30 C 14.96 -13.39 C 13.72 -12.70 C 14.96 -10.60 C 19.80 -10.60 C 13.72 -11.30 C 16.16 -11.30 C 16.16 -12.70 C 18.60 -12.70 C 18.60 -11.30 C 11.32 -11.30 1 19 1 2 19 1 3 31 1 4 31 1 5 20 2 6 21 1 7 22 1 29 8 -1 9 10 2 9 23 1 10 31 1 11 16 1 11 19 2 12 13 1 12 14 2 13 15 2 14 21 1 15 25 1 16 24 1 17 27 1 17 30 1 18 26 1 18 31 1 20 28 1 20 29 1 21 25 2 22 23 1 22 28 2 23 26 2 24 26 1 24 27 2 30 25 -2 27 28 1 29 30 1', '31 34 C:18 14.96 -6.41 C:26 17.38 -6.41 C:28 9.95 -11.66 C:28 10.95 -9.95 O 17.38 -14.80 O 21.04 -12.70 O 14.96 -14.80 O 19.80 -13.39 C:115 12.53 -13.39 C:126 11.32 -12.70 C:122 16.16 -8.52 C:130 22.25 -9.20 C:121 21.04 -8.52 C:118 22.25 -10.60 C:127 19.80 -9.20 C:21 14.96 -9.20 O 17.38 -10.60 O 12.53 -10.60 C:132 16.16 -7.12 C:195 17.38 -13.39 C:154 21.04 -11.30 C:161 14.96 -13.39 C:103 13.72 -12.70 C:110 14.96 -10.60 C:124 19.80 -10.60 C:156 13.72 -11.30 C:159 16.16 -11.30 C:100 16.16 -12.70 C:73 18.60 -12.70 C:79 18.60 -11.30 C:79 11.32 -11.30 1 19 1 2 19 1 3 31 1 4 31 1 5 20 2 6 21 1 7 22 1 29 8 -1 9 10 2 9 23 1 10 31 1 11 16 1 11 19 2 12 13 1 12 14 2 13 15 2 14 21 1 15 25 1 16 24 1 17 27 1 17 30 1 18 26 1 18 31 1 20 28 1 20 29 1 21 25 2 22 23 1 22 28 2 23 26 2 24 26 1 24 27 2 30 25 -2 27 28 1 29 30 1', 'C25H26O6', 422.264, 'C', 'ph55_953_1', 2875, '', '', '1', 1, NULL, NULL),
(11027, '5,4''-Dihydroxy-7-methoxy-6-C-methyl-flavanone', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:7001]O[c:7]3[cH:8][c:9]2O[CH:2]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][cH:102]1)[CH2:3][C:4](=O)[c:10]2[c:5](O)[c:6]3[CH3:6001]', 'COc3cc2OC(c1ccc(O)cc1)CC(=O)c2c(O)c3C', '[CH3:56]O[c:165]3[cH:91][c:161]2O[CH:79]([c:129]1[cH:128][cH:115][c:158](O)[cH:115][cH:128]1)[CH2:42][C:197](=O)[c:104]2[c:159](O)[c:102]3[CH3:7]', '22 24 C:7001 10.68 -8.13 C:6001 10.68 -12.34 O 15.54 -13.75 O 21.60 -7.45 O 13.13 -13.75 C:105 19.19 -7.45 C:103 20.40 -9.56 C:106 17.97 -8.13 C:102 19.19 -10.24 C:8 13.13 -9.56 C:3 16.75 -11.65 O 10.68 -9.54 O 15.54 -9.56 C:4 15.54 -12.34 C:104 20.40 -8.15 C:6 11.90 -11.65 C:101 17.97 -9.54 C:7 11.90 -10.24 C:9 14.33 -10.24 C:5 13.13 -12.34 C:10 14.33 -11.65 C:2 16.75 -10.24 1 12 1 2 16 1 3 14 2 4 15 1 5 20 1 6 8 2 6 15 1 7 9 1 7 15 2 8 17 1 9 17 2 10 18 2 10 19 1 11 14 1 11 22 1 12 18 1 13 19 1 13 22 1 14 21 1 16 18 1 16 20 2 17 22 1 19 21 2 20 21 1', '22 24 C 10.68 -8.13 C 10.68 -12.34 O 15.54 -13.75 O 21.60 -7.45 O 13.13 -13.75 C 19.19 -7.45 C 20.40 -9.56 C 17.97 -8.13 C 19.19 -10.24 C 13.13 -9.56 C 16.75 -11.65 O 10.68 -9.54 O 15.54 -9.56 C 15.54 -12.34 C 20.40 -8.15 C 11.90 -11.65 C 17.97 -9.54 C 11.90 -10.24 C 14.33 -10.24 C 13.13 -12.34 C 14.33 -11.65 C 16.75 -10.24 1 12 1 2 16 1 3 14 2 4 15 1 5 20 1 6 8 2 6 15 1 7 9 1 7 15 2 8 17 1 9 17 2 10 18 2 10 19 1 11 14 1 11 22 1 12 18 1 13 19 1 13 22 1 14 21 1 16 18 1 16 20 2 17 22 1 19 21 2 20 21 1', '22 24 C:56 10.68 -8.13 C:7 10.68 -12.34 O 15.54 -13.75 O 21.60 -7.45 O 13.13 -13.75 C:115 19.19 -7.45 C:115 20.40 -9.56 C:128 17.97 -8.13 C:128 19.19 -10.24 C:91 13.13 -9.56 C:42 16.75 -11.65 O 10.68 -9.54 O 15.54 -9.56 C:197 15.54 -12.34 C:158 20.40 -8.15 C:102 11.90 -11.65 C:129 17.97 -9.54 C:165 11.90 -10.24 C:161 14.33 -10.24 C:159 13.13 -12.34 C:104 14.33 -11.65 C:79 16.75 -10.24 1 12 1 2 16 1 3 14 2 4 15 1 5 20 1 6 8 2 6 15 1 7 9 1 7 15 2 8 17 1 9 17 2 10 18 2 10 19 1 11 14 1 11 22 1 12 18 1 13 19 1 13 22 1 14 21 1 16 18 1 16 20 2 17 22 1 19 21 2 20 21 1', 'C17H16O5', 300.179, 'D', 'ph55_965_1', 2876, '', '', '1', 1, NULL, NULL),
(11028, '5,7-Dihydroxy-3,8,4''-trimethoxy-6-methy-flavone', '', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([c:2]2o[c:9]1[c:8](O[CH3:8001])[c:7](O)[c:6]([CH3:6001])[c:5](O)[c:10]1[c:4](=O)[c:3]2O[CH3:3001])[cH:102][cH:103]3', 'COc3ccc(c2oc1c(OC)c(O)c(C)c(O)c1c(=O)c2OC)cc3', '[CH3:56]O[c:162]3[cH:115][cH:130][c:123]([c:155]2o[c:147]1[c:127](O[CH3:62])[c:154](O)[c:107]([CH3:8])[c:154](O)[c:104]1[c:178](=O)[c:138]2O[CH3:60])[cH:130][cH:115]3', '26 28 C:104001 22.21 -8.10 C:3001 17.31 -13.73 C:8001 13.77 -7.44 C:6001 10.07 -12.29 O 14.92 -13.70 O 10.07 -9.50 O 12.51 -13.70 C:105 18.58 -7.41 C:103 19.79 -9.52 C:106 17.36 -8.09 C:102 18.58 -10.20 O 20.99 -7.41 O 17.31 -12.34 O 12.51 -8.12 O 14.92 -9.52 C:104 19.79 -8.11 C:6 11.28 -11.61 C:101 17.36 -9.50 C:7 11.28 -10.20 C:5 12.51 -12.29 C:3 16.13 -11.61 C:2 16.13 -10.20 C:8 12.51 -9.52 C:4 14.92 -12.29 C:9 13.71 -10.20 C:10 13.71 -11.61 1 12 1 2 13 1 3 14 1 4 17 1 5 24 2 6 19 1 7 20 1 8 10 2 8 16 1 9 11 1 9 16 2 10 18 1 11 18 2 12 16 1 13 21 1 14 23 1 15 22 1 15 25 1 17 19 1 17 20 2 18 22 1 19 23 2 20 26 1 21 22 2 21 24 1 23 25 1 24 26 1 25 26 2', '26 28 C 22.21 -8.10 C 17.31 -13.73 C 13.77 -7.44 C 10.07 -12.29 O 14.92 -13.70 O 10.07 -9.50 O 12.51 -13.70 C 18.58 -7.41 C 19.79 -9.52 C 17.36 -8.09 C 18.58 -10.20 O 20.99 -7.41 O 17.31 -12.34 O 12.51 -8.12 O 14.92 -9.52 C 19.79 -8.11 C 11.28 -11.61 C 17.36 -9.50 C 11.28 -10.20 C 12.51 -12.29 C 16.13 -11.61 C 16.13 -10.20 C 12.51 -9.52 C 14.92 -12.29 C 13.71 -10.20 C 13.71 -11.61 1 12 1 2 13 1 3 14 1 4 17 1 5 24 2 6 19 1 7 20 1 8 10 2 8 16 1 9 11 1 9 16 2 10 18 1 11 18 2 12 16 1 13 21 1 14 23 1 15 22 1 15 25 1 17 19 1 17 20 2 18 22 1 19 23 2 20 26 1 21 22 2 21 24 1 23 25 1 24 26 1 25 26 2', '26 28 C:56 22.21 -8.10 C:60 17.31 -13.73 C:62 13.77 -7.44 C:8 10.07 -12.29 O 14.92 -13.70 O 10.07 -9.50 O 12.51 -13.70 C:115 18.58 -7.41 C:115 19.79 -9.52 C:130 17.36 -8.09 C:130 18.58 -10.20 O 20.99 -7.41 O 17.31 -12.34 O 12.51 -8.12 O 14.92 -9.52 C:162 19.79 -8.11 C:107 11.28 -11.61 C:123 17.36 -9.50 C:154 11.28 -10.20 C:154 12.51 -12.29 C:138 16.13 -11.61 C:155 16.13 -10.20 C:127 12.51 -9.52 C:178 14.92 -12.29 C:147 13.71 -10.20 C:104 13.71 -11.61 1 12 1 2 13 1 3 14 1 4 17 1 5 24 2 6 19 1 7 20 1 8 10 2 8 16 1 9 11 1 9 16 2 10 18 1 11 18 2 12 16 1 13 21 1 14 23 1 15 22 1 15 25 1 17 19 1 17 20 2 18 22 1 19 23 2 20 26 1 21 22 2 21 24 1 23 25 1 24 26 1 25 26 2', 'C19H18O7', 358.199, 'D', 'ph55_965_4', 2876, '', '', '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
(11032, 'Chalcononaringenin 2'',4''-di-O- -d-glucoside', '', 'Flavonoids', 'Chalconoids', '', 'O=[C:192]([CH:91]=[CH:92][c:1]1[cH:2][cH:3][c:4](O)[cH:5][cH:6]1)[c:101]3[c:106](O)[cH:105][c:104](O[C@@H:301]2O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]2O)[cH:103][c:102]3O[C@@H:201]4O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]4O', 'O=C(C=Cc1ccc(O)cc1)c3c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O', 'O=[C:194]([CH:125]=[CH:144][c:127]1[cH:132][cH:117][c:161](O)[cH:117][cH:132]1)[c:108]3[c:162](O)[cH:96][c:167](O[C@@H:101]2O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:75]2O)[cH:99][c:164]3O[C@@H:102]4O[C@H:79]([CH2:63]O)[C@@H:72](O)[C@H:79](O)[C@H:75]4O', '42 45 O 16.75 -13.37 O 14.32 -3.57 O 9.46 -11.97 O 22.77 -7.08 O 16.75 -9.17 O 9.46 -4.98 O 11.87 -17.57 O 11.87 -3.57 O 9.46 -16.17 O 9.46 -7.79 O 14.32 -16.17 C:91 17.95 -11.26 C:92 17.95 -9.86 C:3 21.56 -9.17 C:5 20.35 -7.05 C:2 20.35 -9.86 C:6 19.15 -7.79 C:105 14.32 -9.17 C:103 13.10 -11.26 C:306 14.32 -4.98 C:206 9.46 -13.37 O 11.87 -9.17 O 14.32 -13.37 O 13.10 -7.05 O 11.87 -13.37 C:192 16.75 -11.97 C:4 21.56 -7.79 C:1 19.15 -9.17 C:106 15.52 -9.86 C:104 13.10 -9.86 C:102 14.32 -11.97 C:101 15.52 -11.26 C:303 10.67 -5.68 C:203 11.87 -16.17 C:304 11.87 -4.98 C:204 10.67 -15.47 C:302 10.67 -7.08 C:202 13.10 -15.47 C:305 13.10 -5.68 C:205 10.67 -14.07 C:301 11.87 -7.79 C:201 13.10 -14.07 1 26 2 2 20 1 3 21 1 4 27 1 5 29 1 33 6 -1 34 7 -1 35 8 -2 36 9 -2 37 10 -2 38 11 -2 12 13 2 12 26 1 13 28 1 14 16 1 14 27 2 15 17 2 15 27 1 16 28 2 17 28 1 18 29 2 18 30 1 19 30 2 19 31 1 39 20 -1 40 21 -1 22 30 1 41 22 -1 23 31 1 42 23 -1 24 39 1 24 41 1 25 40 1 25 42 1 26 32 1 29 32 1 31 32 2 33 35 1 33 37 1 34 36 1 34 38 1 35 39 1 36 40 1 37 41 1 38 42 1', '42 45 O 16.75 -13.37 O 14.32 -3.57 O 9.46 -11.97 O 22.77 -7.08 O 16.75 -9.17 O 9.46 -4.98 O 11.87 -17.57 O 11.87 -3.57 O 9.46 -16.17 O 9.46 -7.79 O 14.32 -16.17 C 17.95 -11.26 C 17.95 -9.86 C 21.56 -9.17 C 20.35 -7.05 C 20.35 -9.86 C 19.15 -7.79 C 14.32 -9.17 C 13.10 -11.26 C 14.32 -4.98 C 9.46 -13.37 O 11.87 -9.17 O 14.32 -13.37 O 13.10 -7.05 O 11.87 -13.37 C 16.75 -11.97 C 21.56 -7.79 C 19.15 -9.17 C 15.52 -9.86 C 13.10 -9.86 C 14.32 -11.97 C 15.52 -11.26 C 10.67 -5.68 C 11.87 -16.17 C 11.87 -4.98 C 10.67 -15.47 C 10.67 -7.08 C 13.10 -15.47 C 13.10 -5.68 C 10.67 -14.07 C 11.87 -7.79 C 13.10 -14.07 1 26 2 2 20 1 3 21 1 4 27 1 5 29 1 33 6 -1 34 7 -1 35 8 -2 36 9 -2 37 10 -2 38 11 -2 12 13 2 12 26 1 13 28 1 14 16 1 14 27 2 15 17 2 15 27 1 16 28 2 17 28 1 18 29 2 18 30 1 19 30 2 19 31 1 39 20 -1 40 21 -1 22 30 1 41 22 -1 23 31 1 42 23 -1 24 39 1 24 41 1 25 40 1 25 42 1 26 32 1 29 32 1 31 32 2 33 35 1 33 37 1 34 36 1 34 38 1 35 39 1 36 40 1 37 41 1 38 42 1', '42 45 O 16.75 -13.37 O 14.32 -3.57 O 9.46 -11.97 O 22.77 -7.08 O 16.75 -9.17 O 9.46 -4.98 O 11.87 -17.57 O 11.87 -3.57 O 9.46 -16.17 O 9.46 -7.79 O 14.32 -16.17 C:125 17.95 -11.26 C:144 17.95 -9.86 C:117 21.56 -9.17 C:117 20.35 -7.05 C:132 20.35 -9.86 C:132 19.15 -7.79 C:96 14.32 -9.17 C:99 13.10 -11.26 C:63 14.32 -4.98 C:63 9.46 -13.37 O 11.87 -9.17 O 14.32 -13.37 O 13.10 -7.05 O 11.87 -13.37 C:194 16.75 -11.97 C:161 21.56 -7.79 C:127 19.15 -9.17 C:162 15.52 -9.86 C:167 13.10 -9.86 C:164 14.32 -11.97 C:108 15.52 -11.26 C:79 10.67 -5.68 C:79 11.87 -16.17 C:72 11.87 -4.98 C:72 10.67 -15.47 C:75 10.67 -7.08 C:75 13.10 -15.47 C:79 13.10 -5.68 C:79 10.67 -14.07 C:101 11.87 -7.79 C:102 13.10 -14.07 1 26 2 2 20 1 3 21 1 4 27 1 5 29 1 33 6 -1 34 7 -1 35 8 -2 36 9 -2 37 10 -2 38 11 -2 12 13 2 12 26 1 13 28 1 14 16 1 14 27 2 15 17 2 15 27 1 16 28 2 17 28 1 18 29 2 18 30 1 19 30 2 19 31 1 39 20 -1 40 21 -1 22 30 1 41 22 -1 23 31 1 42 23 -1 24 39 1 24 41 1 25 40 1 25 42 1 26 32 1 29 32 1 31 32 2 33 35 1 33 37 1 34 36 1 34 38 1 35 39 1 36 40 1 37 41 1 38 42 1', 'C27H32O15', 596.28, 'P', 'ph55_971_1', 2877, '', '', '1', 1, NULL, NULL),
(11033, 'Chalcononaringenin 2''-O- -d-glucoside-4''-O-gentiobioside', '', 'Flavonoids', 'Chalconoids', '', 'O=[C:192]([CH:91]=[CH:92][c:1]1[cH:2][cH:3][c:4](O)[cH:5][cH:6]1)[c:101]4[c:106](O)[cH:105][c:104](O[C@@H:301]3O[C@H:305]([CH2:306]O[C@@H:401]2O[C@H:405]([CH2:406]O)[C@@H:404](O)[C@H:403](O)[C@H:402]2O)[C@@H:304](O)[C@H:303](O)[C@H:302]3O)[cH:103][c:102]4O[C@@H:201]5O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]5O', 'O=C(C=Cc1ccc(O)cc1)c4c(O)cc(O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)cc4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O', 'O=[C:194]([CH:125]=[CH:144][c:108]1[cH:164][cH:99][c:167](O)[cH:96][cH:162]1)[c:127]4[c:132](O)[cH:117][c:161](O[C@@H:102]3O[C@H:79]([CH2:63]O[C@@H:101]2O[C@H:77]([CH2:70]O)[C@@H:71](O)[C@H:79](O)[C@H:75]2O)[C@@H:72](O)[C@H:79](O)[C@H:75]3O)[cH:117][c:132]4O[C@@H:105]5O[C@H:79]([CH2:63]O)[C@@H:71](O)[C@H:79](O)[C@H:75]5O', '53 57 O 16.75 -15.50 O 19.16 -7.11 O 9.46 -14.11 O 22.78 -9.21 O 16.75 -11.31 O 16.74 -1.49 O 11.88 -19.70 O 9.46 -7.11 O 19.16 -2.89 O 9.46 -18.30 O 11.88 -5.70 O 14.33 -2.89 O 9.46 -9.92 O 14.33 -18.30 C:91 17.95 -13.40 C:92 17.95 -12.00 C:3 21.57 -11.31 C:5 20.36 -9.18 C:2 20.36 -12.00 C:6 19.16 -9.92 C:105 14.33 -11.31 C:103 13.11 -13.40 C:406 19.16 -5.70 C:206 9.46 -15.50 C:306 14.33 -7.10 O 14.33 -5.70 O 11.88 -11.31 O 14.33 -15.50 O 16.74 -5.70 O 11.88 -15.50 O 13.11 -9.18 C:192 16.74 -14.11 C:4 21.57 -9.92 C:1 19.16 -11.31 C:106 15.52 -12.00 C:104 13.11 -12.00 C:102 14.33 -14.11 C:101 15.52 -13.40 C:403 16.75 -2.89 C:203 11.88 -18.30 C:303 10.68 -7.81 C:404 17.95 -3.59 C:204 10.68 -17.60 C:304 11.88 -7.11 C:402 15.52 -3.59 C:302 10.68 -9.21 C:202 13.11 -17.60 C:405 17.95 -4.99 C:205 10.68 -16.20 C:305 13.11 -7.81 C:401 15.52 -4.99 C:301 11.88 -9.92 C:201 13.11 -16.20 1 32 2 2 23 1 3 24 1 4 33 1 5 35 1 39 6 -1 40 7 -1 41 8 -1 42 9 -2 43 10 -2 44 11 -2 45 12 -2 46 13 -2 47 14 -2 15 16 2 15 32 1 16 34 1 17 19 1 17 33 2 18 20 2 18 33 1 19 34 2 20 34 1 21 35 2 21 36 1 22 36 2 22 37 1 48 23 -1 49 24 -1 25 26 1 50 25 -1 51 26 -1 27 36 1 52 27 -1 28 37 1 53 28 -1 29 48 1 29 51 1 30 49 1 30 53 1 31 50 1 31 52 1 32 38 1 35 38 1 37 38 2 39 42 1 39 45 1 40 43 1 40 47 1 41 44 1 41 46 1 42 48 1 43 49 1 44 50 1 45 51 1 46 52 1 47 53 1', '53 57 O 16.75 -15.50 O 19.16 -7.11 O 9.46 -14.11 O 22.78 -9.21 O 16.75 -11.31 O 16.74 -1.49 O 11.88 -19.70 O 9.46 -7.11 O 19.16 -2.89 O 9.46 -18.30 O 11.88 -5.70 O 14.33 -2.89 O 9.46 -9.92 O 14.33 -18.30 C 17.95 -13.40 C 17.95 -12.00 C 21.57 -11.31 C 20.36 -9.18 C 20.36 -12.00 C 19.16 -9.92 C 14.33 -11.31 C 13.11 -13.40 C 19.16 -5.70 C 9.46 -15.50 C 14.33 -7.10 O 14.33 -5.70 O 11.88 -11.31 O 14.33 -15.50 O 16.74 -5.70 O 11.88 -15.50 O 13.11 -9.18 C 16.74 -14.11 C 21.57 -9.92 C 19.16 -11.31 C 15.52 -12.00 C 13.11 -12.00 C 14.33 -14.11 C 15.52 -13.40 C 16.75 -2.89 C 11.88 -18.30 C 10.68 -7.81 C 17.95 -3.59 C 10.68 -17.60 C 11.88 -7.11 C 15.52 -3.59 C 10.68 -9.21 C 13.11 -17.60 C 17.95 -4.99 C 10.68 -16.20 C 13.11 -7.81 C 15.52 -4.99 C 11.88 -9.92 C 13.11 -16.20 1 32 2 2 23 1 3 24 1 4 33 1 5 35 1 39 6 -1 40 7 -1 41 8 -1 42 9 -2 43 10 -2 44 11 -2 45 12 -2 46 13 -2 47 14 -2 15 16 2 15 32 1 16 34 1 17 19 1 17 33 2 18 20 2 18 33 1 19 34 2 20 34 1 21 35 2 21 36 1 22 36 2 22 37 1 48 23 -1 49 24 -1 25 26 1 50 25 -1 51 26 -1 27 36 1 52 27 -1 28 37 1 53 28 -1 29 48 1 29 51 1 30 49 1 30 53 1 31 50 1 31 52 1 32 38 1 35 38 1 37 38 2 39 42 1 39 45 1 40 43 1 40 47 1 41 44 1 41 46 1 42 48 1 43 49 1 44 50 1 45 51 1 46 52 1 47 53 1', '53 57 O 16.75 -15.50 O 19.16 -7.11 O 9.46 -14.11 O 22.78 -9.21 O 16.75 -11.31 O 16.74 -1.49 O 11.88 -19.70 O 9.46 -7.11 O 19.16 -2.89 O 9.46 -18.30 O 11.88 -5.70 O 14.33 -2.89 O 9.46 -9.92 O 14.33 -18.30 C:125 17.95 -13.40 C:144 17.95 -12.00 C:99 21.57 -11.31 C:96 20.36 -9.18 C:164 20.36 -12.00 C:162 19.16 -9.92 C:117 14.33 -11.31 C:117 13.11 -13.40 C:70 19.16 -5.70 C:63 9.46 -15.50 C:63 14.33 -7.10 O 14.33 -5.70 O 11.88 -11.31 O 14.33 -15.50 O 16.74 -5.70 O 11.88 -15.50 O 13.11 -9.18 C:194 16.74 -14.11 C:167 21.57 -9.92 C:108 19.16 -11.31 C:132 15.52 -12.00 C:161 13.11 -12.00 C:132 14.33 -14.11 C:127 15.52 -13.40 C:79 16.75 -2.89 C:79 11.88 -18.30 C:79 10.68 -7.81 C:71 17.95 -3.59 C:71 10.68 -17.60 C:72 11.88 -7.11 C:75 15.52 -3.59 C:75 10.68 -9.21 C:75 13.11 -17.60 C:77 17.95 -4.99 C:79 10.68 -16.20 C:79 13.11 -7.81 C:101 15.52 -4.99 C:102 11.88 -9.92 C:105 13.11 -16.20 1 32 2 2 23 1 3 24 1 4 33 1 5 35 1 39 6 -1 40 7 -1 41 8 -1 42 9 -2 43 10 -2 44 11 -2 45 12 -2 46 13 -2 47 14 -2 15 16 2 15 32 1 16 34 1 17 19 1 17 33 2 18 20 2 18 33 1 19 34 2 20 34 1 21 35 2 21 36 1 22 36 2 22 37 1 48 23 -1 49 24 -1 25 26 1 50 25 -1 51 26 -1 27 36 1 52 27 -1 28 37 1 53 28 -1 29 48 1 29 51 1 30 49 1 30 53 1 31 50 1 31 52 1 32 38 1 35 38 1 37 38 2 39 42 1 39 45 1 40 43 1 40 47 1 41 44 1 41 46 1 42 48 1 43 49 1 44 50 1 45 51 1 46 52 1 47 53 1', 'C33H42O20', 758.341, 'P', 'ph55_971_2', 2877, '', '', '1', 1, NULL, NULL),
(11034, 'epi-Juruenolide C', '(2S,3S,4S)-3-Hydroxy-4-methy-2-[(7''-piperonyl)piperonyl)-n-heptyl-γ-lactone', 'Miscellanea', 'Butanolides', '', '[CH3:5001][C@@H:5]3O[C:2](=O)[C@@H:3]([CH2:101][CH2:102][CH2:103][CH2:104][CH2:105][CH2:106][CH2:107][c:201]2[cH:206][cH:205][c:204]1O[CH2:203001]O[c:203]1[cH:202]2)[C@@H:4]3O', 'C[C@@H]3OC(=O)[C@@H](CCCCCCCc2ccc1OCOc1c2)[C@@H]3O', '[CH3:15][C@@H:78]3O[C:178](=O)[C@@H:49]([CH2:27][CH2:28][CH2:29][CH2:29][CH2:29][CH2:32][CH2:36][c:137]2[cH:121][cH:109][c:145]1O[CH2:101]O[c:147]1[cH:108]2)[C@@H:74]3O', '24 26 C:5001 8.55 -8.41 O 9.06 -13.31 O 11.52 -9.06 C:206 21.51 -12.14 C:205 22.74 -11.48 C:202 20.32 -9.98 C:104 15.50 -11.38 C:105 16.68 -12.08 C:103 14.24 -12.08 C:106 17.92 -11.38 C:102 13.03 -11.38 C:203001 23.30 -7.87 C:107 19.09 -12.08 C:101 11.84 -12.08 O 23.83 -9.17 O 21.90 -7.98 O 8.41 -10.91 C:2 9.35 -11.93 C:201 20.32 -11.38 C:204 22.74 -10.08 C:203 21.58 -9.35 C:5 9.12 -9.70 C:4 10.49 -9.98 C:3 10.63 -11.38 22 1 -1 2 18 2 23 3 -1 4 5 2 4 19 1 5 20 1 6 19 2 6 21 1 7 8 1 7 9 1 8 10 1 9 11 1 10 13 1 11 14 1 12 15 1 12 16 1 13 19 1 24 14 -2 15 20 1 16 21 1 17 18 1 17 22 1 18 24 1 20 21 2 22 23 1 23 24 1', '24 26 C 8.55 -8.41 O 9.06 -13.31 O 11.52 -9.06 C 21.51 -12.14 C 22.74 -11.48 C 20.32 -9.98 C 15.50 -11.38 C 16.68 -12.08 C 14.24 -12.08 C 17.92 -11.38 C 13.03 -11.38 C 23.30 -7.87 C 19.09 -12.08 C 11.84 -12.08 O 23.83 -9.17 O 21.90 -7.98 O 8.41 -10.91 C 9.35 -11.93 C 20.32 -11.38 C 22.74 -10.08 C 21.58 -9.35 C 9.12 -9.70 C 10.49 -9.98 C 10.63 -11.38 22 1 -1 2 18 2 23 3 -1 4 5 2 4 19 1 5 20 1 6 19 2 6 21 1 7 8 1 7 9 1 8 10 1 9 11 1 10 13 1 11 14 1 12 15 1 12 16 1 13 19 1 24 14 -2 15 20 1 16 21 1 17 18 1 17 22 1 18 24 1 20 21 2 22 23 1 23 24 1', '24 26 C:15 8.55 -8.41 O 9.06 -13.31 O 11.52 -9.06 C:121 21.51 -12.14 C:109 22.74 -11.48 C:108 20.32 -9.98 C:29 15.50 -11.38 C:29 16.68 -12.08 C:29 14.24 -12.08 C:32 17.92 -11.38 C:28 13.03 -11.38 C:101 23.30 -7.87 C:36 19.09 -12.08 C:27 11.84 -12.08 O 23.83 -9.17 O 21.90 -7.98 O 8.41 -10.91 C:178 9.35 -11.93 C:137 20.32 -11.38 C:145 22.74 -10.08 C:147 21.58 -9.35 C:78 9.12 -9.70 C:74 10.49 -9.98 C:49 10.63 -11.38 22 1 -1 2 18 2 23 3 -1 4 5 2 4 19 1 5 20 1 6 19 2 6 21 1 7 8 1 7 9 1 8 10 1 9 11 1 10 13 1 11 14 1 12 15 1 12 16 1 13 19 1 24 14 -2 15 20 1 16 21 1 17 18 1 17 22 1 18 24 1 20 21 2 22 23 1 23 24 1', 'C19H26O5', 334.2, 'C', 'ph51_29_5', 2878, '', '', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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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
(11056, 'C-19,C-3''-Dihydroxyaglain C', '', 'Flavonoids', 'Flavaglines', '', '[CH3:21][CH2:20][C:19]([CH3:22])(O)[C:18](=O)N[C@@H:13]1[CH2:14][CH2:15][CH2:16]N1[C:11](=O)[C@@H:4]5[C@@H:3]([c:201]2[cH:206][cH:205][cH:204][cH:203][cH:202]2)[C@@:2]6([c:101]3[cH:102][cH:103][c:104](O[CH3:104001])[c:105](O)[cH:106]3)O[c:1001]4[cH:9][c:8](O[CH3:8001])[cH:7][c:6](O[CH3:6001])[c:5001]4[C@:5]5(O)[CH:10]6O', 'CCC(C)(O)C(=O)N[C@@H]1CCCN1C(=O)[C@@H]5[C@@H](c2ccccc2)[C@@]6(c3ccc(OC)c(O)c3)Oc4cc(OC)cc(OC)c4[C@]5(O)C6O', '[CH3:8][CH2:32][C:76]([CH3:27])(O)[C:178](=O)N[C@@H:65]1[CH2:35][CH2:22][CH2:47]N1[C:172](=O)[C@@H:63]5[C@@H:59]([c:143]2[cH:132][cH:129][cH:127][cH:129][cH:132]2)[C@@:90]6([c:133]3[cH:118][cH:146][c:148](O[CH3:56])[c:111](O)[cH:122]3)O[c:155]4[cH:95][c:163](O[CH3:56])[cH:93][c:160](O[CH3:57])[c:107]4[C@:83]5(O)[CH:81]6O', '48 53 C:21 22.40 -4.19 C:8001 9.88 -11.93 C:104001 18.31 -18.78 C:6001 12.25 -7.76 C:22 20.21 -2.42 O 17.56 -3.42 O 19.03 -8.44 O 16.39 -17.26 O 15.66 -11.54 O 21.25 -3.22 O 15.44 -8.51 C:204 21.95 -11.22 C:205 21.25 -12.46 C:203 21.25 -9.98 C:206 19.83 -12.46 C:202 19.83 -9.98 C:102 19.03 -13.98 C:103 19.56 -15.29 C:106 16.77 -14.87 C:7 12.31 -10.53 C:9 13.49 -12.62 C:20 21.07 -4.70 C:15 14.84 -6.32 C:14 15.94 -5.43 C:16 15.34 -7.64 N 18.43 -5.70 O 11.10 -12.62 O 19.19 -17.69 O 13.49 -8.44 O 15.77 -12.76 C:18 18.67 -4.31 C:11 17.65 -8.67 C:105 17.28 -16.18 C:8 12.31 -11.93 C:201 19.13 -11.22 C:101 17.65 -13.77 C:104 18.67 -16.40 C:6 13.49 -9.84 C:1001 14.69 -11.93 C:5001 14.69 -10.53 C:13 17.13 -6.21 C:10 16.70 -11.14 C:4 17.13 -9.98 C:3 17.72 -11.22 N 16.77 -7.57 C:19 19.99 -3.82 C:5 15.77 -9.68 C:2 17.13 -12.46 1 22 1 2 27 1 3 28 1 4 29 1 5 46 1 6 31 2 7 32 2 8 33 1 9 42 1 10 46 1 47 11 -2 12 13 2 12 14 1 13 15 1 14 16 2 15 35 2 16 35 1 17 18 2 17 36 1 18 37 1 19 33 1 19 36 2 20 34 1 20 38 2 21 34 2 21 39 1 22 46 1 23 24 1 23 25 1 24 41 1 25 45 1 26 31 1 41 26 -1 27 34 1 28 37 1 29 38 1 30 39 1 30 48 1 31 46 1 43 32 -2 32 45 1 33 37 2 44 35 -1 48 36 -2 38 40 1 39 40 2 40 47 1 41 45 1 42 47 1 42 48 1 43 44 1 43 47 1 44 48 1', '48 53 C 22.40 -4.19 C 9.88 -11.93 C 18.31 -18.78 C 12.25 -7.76 C 20.21 -2.42 O 17.56 -3.42 O 19.03 -8.44 O 16.39 -17.26 O 15.66 -11.54 O 21.25 -3.22 O 15.44 -8.51 C 21.95 -11.22 C 21.25 -12.46 C 21.25 -9.98 C 19.83 -12.46 C 19.83 -9.98 C 19.03 -13.98 C 19.56 -15.29 C 16.77 -14.87 C 12.31 -10.53 C 13.49 -12.62 C 21.07 -4.70 C 14.84 -6.32 C 15.94 -5.43 C 15.34 -7.64 N 18.43 -5.70 O 11.10 -12.62 O 19.19 -17.69 O 13.49 -8.44 O 15.77 -12.76 C 18.67 -4.31 C 17.65 -8.67 C 17.28 -16.18 C 12.31 -11.93 C 19.13 -11.22 C 17.65 -13.77 C 18.67 -16.40 C 13.49 -9.84 C 14.69 -11.93 C 14.69 -10.53 C 17.13 -6.21 C 16.70 -11.14 C 17.13 -9.98 C 17.72 -11.22 N 16.77 -7.57 C 19.99 -3.82 C 15.77 -9.68 C 17.13 -12.46 1 22 1 2 27 1 3 28 1 4 29 1 5 46 1 6 31 2 7 32 2 8 33 1 9 42 1 10 46 1 47 11 -2 12 13 2 12 14 1 13 15 1 14 16 2 15 35 2 16 35 1 17 18 2 17 36 1 18 37 1 19 33 1 19 36 2 20 34 1 20 38 2 21 34 2 21 39 1 22 46 1 23 24 1 23 25 1 24 41 1 25 45 1 26 31 1 41 26 -1 27 34 1 28 37 1 29 38 1 30 39 1 30 48 1 31 46 1 43 32 -2 32 45 1 33 37 2 44 35 -1 48 36 -2 38 40 1 39 40 2 40 47 1 41 45 1 42 47 1 42 48 1 43 44 1 43 47 1 44 48 1', '48 53 C:8 22.40 -4.19 C:56 9.88 -11.93 C:56 18.31 -18.78 C:57 12.25 -7.76 C:27 20.21 -2.42 O 17.56 -3.42 O 19.03 -8.44 O 16.39 -17.26 O 15.66 -11.54 O 21.25 -3.22 O 15.44 -8.51 C:127 21.95 -11.22 C:129 21.25 -12.46 C:129 21.25 -9.98 C:132 19.83 -12.46 C:132 19.83 -9.98 C:118 19.03 -13.98 C:146 19.56 -15.29 C:122 16.77 -14.87 C:93 12.31 -10.53 C:95 13.49 -12.62 C:32 21.07 -4.70 C:22 14.84 -6.32 C:35 15.94 -5.43 C:47 15.34 -7.64 N 18.43 -5.70 O 11.10 -12.62 O 19.19 -17.69 O 13.49 -8.44 O 15.77 -12.76 C:178 18.67 -4.31 C:172 17.65 -8.67 C:111 17.28 -16.18 C:163 12.31 -11.93 C:143 19.13 -11.22 C:133 17.65 -13.77 C:148 18.67 -16.40 C:160 13.49 -9.84 C:155 14.69 -11.93 C:107 14.69 -10.53 C:65 17.13 -6.21 C:81 16.70 -11.14 C:63 17.13 -9.98 C:59 17.72 -11.22 N 16.77 -7.57 C:76 19.99 -3.82 C:83 15.77 -9.68 C:90 17.13 -12.46 1 22 1 2 27 1 3 28 1 4 29 1 5 46 1 6 31 2 7 32 2 8 33 1 9 42 1 10 46 1 47 11 -2 12 13 2 12 14 1 13 15 1 14 16 2 15 35 2 16 35 1 17 18 2 17 36 1 18 37 1 19 33 1 19 36 2 20 34 1 20 38 2 21 34 2 21 39 1 22 46 1 23 24 1 23 25 1 24 41 1 25 45 1 26 31 1 41 26 -1 27 34 1 28 37 1 29 38 1 30 39 1 30 48 1 31 46 1 43 32 -2 32 45 1 33 37 2 44 35 -1 48 36 -2 38 40 1 39 40 2 40 47 1 41 45 1 42 47 1 42 48 1 43 44 1 43 47 1 44 48 1', 'C36H42N2O10', 662.393, 'M', 'ph51_367_10', 2881, 'chemical shift interchanged whith compound C-3''-Hydroxyaglain C', '', '1', 1, NULL, NULL),
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INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
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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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