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
(17720, '', '6-Methoxycalopogonlum Isoflavone A', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]4[cH:103][cH:102][c:101]([c:3]3[cH:2]o[c:9]2[c:8]1[CH:204]=[CH:203][C:202]([CH3:206])([CH3:205])O[c:7]1[c:6](O[CH3:6001])[cH:5][c:10]2[c:4]3=O)[cH:106][cH:105]4', 'COc4ccc(c3coc2c1C=CC(C)(C)Oc1c(OC)cc2c3=O)cc4', '[CH3:55]O[c:160]4[cH:114][cH:130][c:125]([c:124]3[cH:153]o[c:147]2[c:110]1[CH:115]=[CH:130][C:78]([CH3:28])([CH3:28])O[c:148]1[c:147](O[CH3:57])[cH:105][c:118]2[c:176]3=O)[cH:130][cH:114]4', '27 30 C:104001 23.38 -15.97 C:6001 11.23 -11.77 C:206 11.15 -8.58 C:205 12.14 -6.85 O 17.34 -13.79 C:204 14.89 -8.22 C:203 13.66 -7.52 C:103 22.19 -12.45 C:105 20.97 -14.54 C:102 21.00 -11.74 C:106 19.76 -13.83 C:2 18.56 -10.34 C:5 14.89 -12.41 O 23.38 -14.57 O 12.46 -12.45 O 12.46 -9.63 O 17.34 -9.63 C:104 22.19 -13.86 C:101 19.76 -12.41 C:6 13.66 -11.74 C:8 14.89 -9.63 C:3 18.56 -11.74 C:7 13.66 -10.34 C:4 17.34 -12.41 C:10 16.11 -11.74 C:9 16.11 -10.34 C:202 12.46 -8.22 1 14 1 2 15 1 3 27 1 4 27 1 5 24 2 6 7 2 6 21 1 7 27 1 8 10 2 8 18 1 9 11 1 9 18 2 10 19 1 11 19 2 12 17 1 12 22 2 13 20 2 13 25 1 14 18 1 15 20 1 16 23 1 16 27 1 17 26 1 19 22 1 20 23 1 21 23 2 21 26 1 22 24 1 24 25 1 25 26 2', '27 30 C 23.38 -15.97 C 11.23 -11.77 C 11.15 -8.58 C 12.14 -6.85 O 17.34 -13.79 C 14.89 -8.22 C 13.66 -7.52 C 22.19 -12.45 C 20.97 -14.54 C 21.00 -11.74 C 19.76 -13.83 C 18.56 -10.34 C 14.89 -12.41 O 23.38 -14.57 O 12.46 -12.45 O 12.46 -9.63 O 17.34 -9.63 C 22.19 -13.86 C 19.76 -12.41 C 13.66 -11.74 C 14.89 -9.63 C 18.56 -11.74 C 13.66 -10.34 C 17.34 -12.41 C 16.11 -11.74 C 16.11 -10.34 C 12.46 -8.22 1 14 1 2 15 1 3 27 1 4 27 1 5 24 2 6 7 2 6 21 1 7 27 1 8 10 2 8 18 1 9 11 1 9 18 2 10 19 1 11 19 2 12 17 1 12 22 2 13 20 2 13 25 1 14 18 1 15 20 1 16 23 1 16 27 1 17 26 1 19 22 1 20 23 1 21 23 2 21 26 1 22 24 1 24 25 1 25 26 2', '27 30 C:55 23.38 -15.97 C:57 11.23 -11.77 C:28 11.15 -8.58 C:28 12.14 -6.85 O 17.34 -13.79 C:115 14.89 -8.22 C:130 13.66 -7.52 C:114 22.19 -12.45 C:114 20.97 -14.54 C:130 21.00 -11.74 C:130 19.76 -13.83 C:153 18.56 -10.34 C:105 14.89 -12.41 O 23.38 -14.57 O 12.46 -12.45 O 12.46 -9.63 O 17.34 -9.63 C:160 22.19 -13.86 C:125 19.76 -12.41 C:147 13.66 -11.74 C:110 14.89 -9.63 C:124 18.56 -11.74 C:148 13.66 -10.34 C:176 17.34 -12.41 C:118 16.11 -11.74 C:147 16.11 -10.34 C:78 12.46 -8.22 1 14 1 2 15 1 3 27 1 4 27 1 5 24 2 6 7 2 6 21 1 7 27 1 8 10 2 8 18 1 9 11 1 9 18 2 10 19 1 11 19 2 12 17 1 12 22 2 13 20 2 13 25 1 14 18 1 15 20 1 16 23 1 16 27 1 17 26 1 19 22 1 20 23 1 21 23 2 21 26 1 22 24 1 24 25 1 25 26 2', 'C22H20O5', 364.232, 'C', 'np97_806_1', 4453, '', '', '1', 47, NULL, NULL),
(17721, '', 'Millettone', 'Flavonoids', 'Rotenoids', '', '[CH3:105][C@@:103]6([CH3:104])[CH2:102][CH2:101][c:8]5[c:9]([cH:10][cH:11][c:11001]4[C:12](=O)[CH:12001]3[c:1001]2[cH:1][c:2]1O[CH2:2001]O[c:3]1[cH:4][c:4001]2O[CH2:6][CH:6001]3O[c:7001]45)O6', 'C[C@@]6(C)CCc5c(ccc4C(=O)C3c2cc1OCOc1cc2OCC3Oc45)O6', '[CH3:28][C@@:78]6([CH3:29])[CH2:129][CH2:116][c:109]5[c:160]([cH:118][cH:129][c:113]4[C:189](=O)[CH:45]3[c:106]2[cH:107][c:148]1O[CH2:101]O[c:143]1[cH:99][c:149]2O[CH2:67][CH:72]3O[c:157]45)O6', '28 33 C:105 12.18 -16.00 C:104 11.19 -14.28 O 17.40 -9.04 C:10 13.75 -11.14 C:11 14.96 -10.44 C:4 22.24 -10.44 C:1 19.81 -9.04 C:101 14.96 -14.64 C:2001 22.70 -6.82 C:102 13.75 -15.34 C:6 19.81 -13.24 O 23.27 -8.10 O 21.31 -6.97 O 21.02 -12.54 O 17.40 -13.24 O 12.54 -13.24 C:12 17.40 -10.44 C:3 22.24 -9.04 C:2 21.02 -8.34 C:4001 21.02 -11.14 C:9 13.75 -12.54 C:11001 16.17 -11.14 C:1001 19.81 -10.44 C:8 14.96 -13.24 C:7001 16.17 -12.54 C:6001 18.61 -12.54 C:12001 18.61 -11.14 C:103 12.54 -14.64 28 1 -2 28 2 -1 3 17 2 4 5 2 4 21 1 5 22 1 6 18 2 6 20 1 7 19 2 7 23 1 8 10 1 8 24 1 9 12 1 9 13 1 10 28 1 11 14 1 11 26 1 12 18 1 13 19 1 14 20 1 15 25 1 15 26 1 16 21 1 16 28 1 17 22 1 17 27 1 18 19 1 20 23 2 21 24 2 22 25 2 23 27 1 24 25 1 26 27 1', '28 33 C 12.18 -16.00 C 11.19 -14.28 O 17.40 -9.04 C 13.75 -11.14 C 14.96 -10.44 C 22.24 -10.44 C 19.81 -9.04 C 14.96 -14.64 C 22.70 -6.82 C 13.75 -15.34 C 19.81 -13.24 O 23.27 -8.10 O 21.31 -6.97 O 21.02 -12.54 O 17.40 -13.24 O 12.54 -13.24 C 17.40 -10.44 C 22.24 -9.04 C 21.02 -8.34 C 21.02 -11.14 C 13.75 -12.54 C 16.17 -11.14 C 19.81 -10.44 C 14.96 -13.24 C 16.17 -12.54 C 18.61 -12.54 C 18.61 -11.14 C 12.54 -14.64 28 1 -2 28 2 -1 3 17 2 4 5 2 4 21 1 5 22 1 6 18 2 6 20 1 7 19 2 7 23 1 8 10 1 8 24 1 9 12 1 9 13 1 10 28 1 11 14 1 11 26 1 12 18 1 13 19 1 14 20 1 15 25 1 15 26 1 16 21 1 16 28 1 17 22 1 17 27 1 18 19 1 20 23 2 21 24 2 22 25 2 23 27 1 24 25 1 26 27 1', '28 33 C:28 12.18 -16.00 C:29 11.19 -14.28 O 17.40 -9.04 C:118 13.75 -11.14 C:129 14.96 -10.44 C:99 22.24 -10.44 C:107 19.81 -9.04 C:116 14.96 -14.64 C:101 22.70 -6.82 C:129 13.75 -15.34 C:67 19.81 -13.24 O 23.27 -8.10 O 21.31 -6.97 O 21.02 -12.54 O 17.40 -13.24 O 12.54 -13.24 C:189 17.40 -10.44 C:143 22.24 -9.04 C:148 21.02 -8.34 C:149 21.02 -11.14 C:160 13.75 -12.54 C:113 16.17 -11.14 C:106 19.81 -10.44 C:109 14.96 -13.24 C:157 16.17 -12.54 C:72 18.61 -12.54 C:45 18.61 -11.14 C:78 12.54 -14.64 28 1 -2 28 2 -1 3 17 2 4 5 2 4 21 1 5 22 1 6 18 2 6 20 1 7 19 2 7 23 1 8 10 1 8 24 1 9 12 1 9 13 1 10 28 1 11 14 1 11 26 1 12 18 1 13 19 1 14 20 1 15 25 1 15 26 1 16 21 1 16 28 1 17 22 1 17 27 1 18 19 1 20 23 2 21 24 2 22 25 2 23 27 1 24 25 1 26 27 1', 'C22H20O6', 380.232, '', 'np97_806_2', 4453, '', 'No especifican disolvente', '1', 47, NULL, NULL),
(17722, '', '3-O-Methylcalocarpin', 'Flavonoids', 'Pterocarpanoids', '', '[H][C@@:6001]24[CH2:6]O[c:4001]1[cH:4][c:3](O[CH3:3001])[c:2]([CH2:101][CH:102]=[C:103]([CH3:104])[CH3:105])[cH:1][c:11002]1[C@:11001]2([H])O[c:10001]3[cH:10][c:9](O)[cH:8][cH:7][c:6002]34', '[H][C@@]24COc1cc(OC)c(CC=C(C)C)cc1[C@]2([H])Oc3cc(O)ccc34', '[H][C@@:41]24[CH2:68]O[c:156]1[cH:100][c:160](O[CH3:56])[c:125]([CH2:29][CH:124]=[C:133]([CH3:18])[CH3:26])[cH:132][c:113]1[C@:80]2([H])O[c:162]3[cH:99][c:160](O)[cH:109][cH:126][c:120]34', '27 30 H 20.39 -12.00 H 19.15 -10.65 C:3001 14.20 -7.47 C:104 11.74 -12.99 C:105 10.57 -10.86 O 23.97 -15.41 C:102 13.00 -10.92 C:8 23.74 -12.96 C:7 22.90 -11.78 C:10 21.74 -14.43 C:1 16.67 -11.68 C:4 16.67 -8.83 C:101 14.20 -11.64 C:6 20.39 -9.55 O 14.20 -8.87 O 19.15 -8.83 O 19.45 -13.10 C:103 11.77 -11.59 C:9 23.15 -14.27 C:2 15.43 -10.96 C:3 15.43 -9.55 C:4001 17.91 -9.55 C:10001 20.90 -13.26 C:6002 21.48 -11.94 C:11002 17.91 -10.96 C:6001 20.39 -10.96 C:11001 19.15 -11.68 26 1 -2 27 2 -2 3 15 1 4 18 1 5 18 1 6 19 1 7 13 1 7 18 2 8 9 2 8 19 1 9 24 1 10 19 2 10 23 1 11 20 1 11 25 2 12 21 1 12 22 2 13 20 1 14 16 1 14 26 1 15 21 1 16 22 1 17 23 1 17 27 1 20 21 2 22 25 1 23 24 2 24 26 1 25 27 1 26 27 1', '27 30 H 20.39 -12.00 H 19.15 -10.65 C 14.20 -7.47 C 11.74 -12.99 C 10.57 -10.86 O 23.97 -15.41 C 13.00 -10.92 C 23.74 -12.96 C 22.90 -11.78 C 21.74 -14.43 C 16.67 -11.68 C 16.67 -8.83 C 14.20 -11.64 C 20.39 -9.55 O 14.20 -8.87 O 19.15 -8.83 O 19.45 -13.10 C 11.77 -11.59 C 23.15 -14.27 C 15.43 -10.96 C 15.43 -9.55 C 17.91 -9.55 C 20.90 -13.26 C 21.48 -11.94 C 17.91 -10.96 C 20.39 -10.96 C 19.15 -11.68 26 1 -2 27 2 -2 3 15 1 4 18 1 5 18 1 6 19 1 7 13 1 7 18 2 8 9 2 8 19 1 9 24 1 10 19 2 10 23 1 11 20 1 11 25 2 12 21 1 12 22 2 13 20 1 14 16 1 14 26 1 15 21 1 16 22 1 17 23 1 17 27 1 20 21 2 22 25 1 23 24 2 24 26 1 25 27 1 26 27 1', '27 30 H 20.39 -12.00 H 19.15 -10.65 C:56 14.20 -7.47 C:18 11.74 -12.99 C:26 10.57 -10.86 O 23.97 -15.41 C:124 13.00 -10.92 C:109 23.74 -12.96 C:126 22.90 -11.78 C:99 21.74 -14.43 C:132 16.67 -11.68 C:100 16.67 -8.83 C:29 14.20 -11.64 C:68 20.39 -9.55 O 14.20 -8.87 O 19.15 -8.83 O 19.45 -13.10 C:133 11.77 -11.59 C:160 23.15 -14.27 C:125 15.43 -10.96 C:160 15.43 -9.55 C:156 17.91 -9.55 C:162 20.90 -13.26 C:120 21.48 -11.94 C:113 17.91 -10.96 C:41 20.39 -10.96 C:80 19.15 -11.68 26 1 -2 27 2 -2 3 15 1 4 18 1 5 18 1 6 19 1 7 13 1 7 18 2 8 9 2 8 19 1 9 24 1 10 19 2 10 23 1 11 20 1 11 25 2 12 21 1 12 22 2 13 20 1 14 16 1 14 26 1 15 21 1 16 22 1 17 23 1 17 27 1 20 21 2 22 25 1 23 24 2 24 26 1 25 27 1 26 27 1', 'C21H22O4', 338.238, 'M', 'np97_431_8', 4454, '', '', '1', 47, NULL, NULL),
(17723, 'Glyasperin F', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:205][C@@:203]4([CH3:204])[CH:202]=[CH:201][c:103]3[c:104](O)[cH:105][cH:106][c:101]([CH:3]2[CH2:2]O[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[C:4]2=O)[c:102]3O4', 'C[C@@]4(C)C=Cc3c(O)ccc(C2COc1cc(O)cc(O)c1C2=O)c3O4', '[CH3:28][C@@:77]4([CH3:28])[CH:129]=[CH:118][c:111]3[c:154](O)[cH:108][cH:131][c:115]([CH:48]2[CH2:71]O[c:165]1[cH:96][c:169](O)[cH:97][c:166](O)[c:104]1[C:199]2=O)[c:153]3O4', '26 29 C:205 20.49 -8.45 C:204 22.47 -8.45 O 16.64 -13.66 O 11.79 -9.45 O 22.67 -14.35 O 14.23 -13.66 C:201 22.67 -11.56 C:202 22.67 -10.15 C:105 20.25 -14.35 C:106 19.06 -13.66 C:6 13.00 -11.56 C:8 14.20 -9.45 C:2 17.85 -10.15 O 16.64 -9.45 O 20.25 -10.15 C:4 16.64 -12.26 C:7 13.00 -10.15 C:104 21.46 -13.66 C:5 14.20 -12.26 C:103 21.46 -12.26 C:9 15.43 -10.15 C:101 19.06 -12.26 C:102 20.25 -11.56 C:10 15.43 -11.56 C:3 17.85 -11.56 C:203 21.46 -9.45 26 1 -1 26 2 -2 3 16 2 4 17 1 5 18 1 6 19 1 7 8 2 7 20 1 8 26 1 9 10 1 9 18 2 10 22 2 11 17 1 11 19 2 12 17 2 12 21 1 13 14 1 13 25 1 14 21 1 15 23 1 15 26 1 16 24 1 16 25 1 18 20 1 19 24 1 20 23 2 21 24 2 22 23 1 22 25 1', '26 29 C 20.49 -8.45 C 22.47 -8.45 O 16.64 -13.66 O 11.79 -9.45 O 22.67 -14.35 O 14.23 -13.66 C 22.67 -11.56 C 22.67 -10.15 C 20.25 -14.35 C 19.06 -13.66 C 13.00 -11.56 C 14.20 -9.45 C 17.85 -10.15 O 16.64 -9.45 O 20.25 -10.15 C 16.64 -12.26 C 13.00 -10.15 C 21.46 -13.66 C 14.20 -12.26 C 21.46 -12.26 C 15.43 -10.15 C 19.06 -12.26 C 20.25 -11.56 C 15.43 -11.56 C 17.85 -11.56 C 21.46 -9.45 26 1 -1 26 2 -2 3 16 2 4 17 1 5 18 1 6 19 1 7 8 2 7 20 1 8 26 1 9 10 1 9 18 2 10 22 2 11 17 1 11 19 2 12 17 2 12 21 1 13 14 1 13 25 1 14 21 1 15 23 1 15 26 1 16 24 1 16 25 1 18 20 1 19 24 1 20 23 2 21 24 2 22 23 1 22 25 1', '26 29 C:28 20.49 -8.45 C:28 22.47 -8.45 O 16.64 -13.66 O 11.79 -9.45 O 22.67 -14.35 O 14.23 -13.66 C:118 22.67 -11.56 C:129 22.67 -10.15 C:108 20.25 -14.35 C:131 19.06 -13.66 C:97 13.00 -11.56 C:96 14.20 -9.45 C:71 17.85 -10.15 O 16.64 -9.45 O 20.25 -10.15 C:199 16.64 -12.26 C:169 13.00 -10.15 C:154 21.46 -13.66 C:166 14.20 -12.26 C:111 21.46 -12.26 C:165 15.43 -10.15 C:115 19.06 -12.26 C:153 20.25 -11.56 C:104 15.43 -11.56 C:48 17.85 -11.56 C:77 21.46 -9.45 26 1 -1 26 2 -2 3 16 2 4 17 1 5 18 1 6 19 1 7 8 2 7 20 1 8 26 1 9 10 1 9 18 2 10 22 2 11 17 1 11 19 2 12 17 2 12 21 1 13 14 1 13 25 1 14 21 1 15 23 1 15 26 1 16 24 1 16 25 1 18 20 1 19 24 1 20 23 2 21 24 2 22 23 1 22 25 1', 'C20H18O6', 354.21, 'M', 'np97_431_12', 4454, '', '', '1', 47, NULL, NULL),
(17724, 'Licoisoflavanone', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:205][C@:203]4([CH3:204])[CH:202]=[CH:201][c:103]3[c:102](O)[c:101]([CH:3]2[CH2:2]O[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[C:4]2=O)[cH:106][cH:105][c:104]3O4', 'C[C@]4(C)C=Cc3c(O)c(C2COc1cc(O)cc(O)c1C2=O)ccc3O4', '[CH3:28][C@:76]4([CH3:28])[CH:130]=[CH:117][c:112]3[c:151](O)[c:115]([CH:45]2[CH2:69]O[c:163]1[cH:97][c:166](O)[cH:96][c:165](O)[c:101]1[C:197]2=O)[cH:126][cH:109][c:154]3O4', '26 29 C:205 23.00 -14.22 C:204 24.01 -12.51 O 15.39 -12.86 O 10.54 -8.65 O 12.95 -12.86 O 19.01 -9.35 C:201 21.44 -10.76 C:202 22.65 -11.46 C:105 19.01 -13.55 C:106 17.82 -12.86 C:6 11.75 -10.76 C:8 12.95 -8.65 C:2 16.60 -9.35 O 15.39 -8.65 O 21.44 -13.55 C:4 15.39 -11.46 C:7 11.75 -9.35 C:5 12.95 -11.46 C:102 19.01 -10.76 C:103 20.23 -11.46 C:104 20.23 -12.86 C:9 14.18 -9.35 C:101 17.82 -11.46 C:10 14.18 -10.76 C:3 16.60 -10.76 C:203 22.65 -12.86 26 1 -1 26 2 -2 3 16 2 4 17 1 5 18 1 6 19 1 7 8 2 7 20 1 8 26 1 9 10 1 9 21 2 10 23 2 11 17 1 11 18 2 12 17 2 12 22 1 13 14 1 13 25 1 14 22 1 15 21 1 15 26 1 16 24 1 16 25 1 18 24 1 19 20 2 19 23 1 20 21 1 22 24 2 23 25 1', '26 29 C 23.00 -14.22 C 24.01 -12.51 O 15.39 -12.86 O 10.54 -8.65 O 12.95 -12.86 O 19.01 -9.35 C 21.44 -10.76 C 22.65 -11.46 C 19.01 -13.55 C 17.82 -12.86 C 11.75 -10.76 C 12.95 -8.65 C 16.60 -9.35 O 15.39 -8.65 O 21.44 -13.55 C 15.39 -11.46 C 11.75 -9.35 C 12.95 -11.46 C 19.01 -10.76 C 20.23 -11.46 C 20.23 -12.86 C 14.18 -9.35 C 17.82 -11.46 C 14.18 -10.76 C 16.60 -10.76 C 22.65 -12.86 26 1 -1 26 2 -2 3 16 2 4 17 1 5 18 1 6 19 1 7 8 2 7 20 1 8 26 1 9 10 1 9 21 2 10 23 2 11 17 1 11 18 2 12 17 2 12 22 1 13 14 1 13 25 1 14 22 1 15 21 1 15 26 1 16 24 1 16 25 1 18 24 1 19 20 2 19 23 1 20 21 1 22 24 2 23 25 1', '26 29 C:28 23.00 -14.22 C:28 24.01 -12.51 O 15.39 -12.86 O 10.54 -8.65 O 12.95 -12.86 O 19.01 -9.35 C:117 21.44 -10.76 C:130 22.65 -11.46 C:109 19.01 -13.55 C:126 17.82 -12.86 C:96 11.75 -10.76 C:97 12.95 -8.65 C:69 16.60 -9.35 O 15.39 -8.65 O 21.44 -13.55 C:197 15.39 -11.46 C:166 11.75 -9.35 C:165 12.95 -11.46 C:151 19.01 -10.76 C:112 20.23 -11.46 C:154 20.23 -12.86 C:163 14.18 -9.35 C:115 17.82 -11.46 C:101 14.18 -10.76 C:45 16.60 -10.76 C:76 22.65 -12.86 26 1 -1 26 2 -2 3 16 2 4 17 1 5 18 1 6 19 1 7 8 2 7 20 1 8 26 1 9 10 1 9 21 2 10 23 2 11 17 1 11 18 2 12 17 2 12 22 1 13 14 1 13 25 1 14 22 1 15 21 1 15 26 1 16 24 1 16 25 1 18 24 1 19 20 2 19 23 1 20 21 1 22 24 2 23 25 1', 'C20H18O6', 354.21, 'C', 'np97_431_13', 4454, '', '', '1', 47, NULL, NULL),
(17725, '5-Deoxyglyasperin F', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:204][C@:203]4([CH3:205])[CH:202]=[CH:201][c:103]3[c:104](O)[cH:105][cH:106][c:101]([CH:3]2[CH2:2]O[c:9]1[cH:8][c:7](O)[cH:6][cH:5][c:10]1[C:4]2=O)[c:102]3O4', 'C[C@]4(C)C=Cc3c(O)ccc(C2COc1cc(O)ccc1C2=O)c3O4', '[CH3:28][C@:77]4([CH3:28])[CH:128]=[CH:118][c:111]3[c:154](O)[cH:108][cH:131][c:115]([CH:48]2[CH2:72]O[c:166]1[cH:104][c:166](O)[cH:112][cH:130][c:116]1[C:195]2=O)[c:153]3O4', '25 28 C:204 22.47 -8.45 C:205 20.49 -8.45 O 16.64 -13.66 O 11.79 -9.45 O 22.67 -14.35 C:201 22.67 -11.56 C:202 22.67 -10.15 C:6 13.00 -11.56 C:105 20.25 -14.35 C:5 14.20 -12.26 C:106 19.06 -13.66 C:8 14.20 -9.45 C:2 17.85 -10.15 O 16.64 -9.45 O 20.25 -10.15 C:4 16.64 -12.26 C:7 13.00 -10.15 C:104 21.46 -13.66 C:103 21.46 -12.26 C:9 15.43 -10.15 C:10 15.43 -11.56 C:101 19.06 -12.26 C:102 20.25 -11.56 C:3 17.85 -11.56 C:203 21.46 -9.45 25 1 -2 25 2 -1 3 16 2 4 17 1 5 18 1 6 7 2 6 19 1 7 25 1 8 10 2 8 17 1 9 11 1 9 18 2 10 21 1 11 22 2 12 17 2 12 20 1 13 14 1 13 24 1 14 20 1 15 23 1 15 25 1 16 21 1 16 24 1 18 19 1 19 23 2 20 21 2 22 23 1 22 24 1', '25 28 C 22.47 -8.45 C 20.49 -8.45 O 16.64 -13.66 O 11.79 -9.45 O 22.67 -14.35 C 22.67 -11.56 C 22.67 -10.15 C 13.00 -11.56 C 20.25 -14.35 C 14.20 -12.26 C 19.06 -13.66 C 14.20 -9.45 C 17.85 -10.15 O 16.64 -9.45 O 20.25 -10.15 C 16.64 -12.26 C 13.00 -10.15 C 21.46 -13.66 C 21.46 -12.26 C 15.43 -10.15 C 15.43 -11.56 C 19.06 -12.26 C 20.25 -11.56 C 17.85 -11.56 C 21.46 -9.45 25 1 -2 25 2 -1 3 16 2 4 17 1 5 18 1 6 7 2 6 19 1 7 25 1 8 10 2 8 17 1 9 11 1 9 18 2 10 21 1 11 22 2 12 17 2 12 20 1 13 14 1 13 24 1 14 20 1 15 23 1 15 25 1 16 21 1 16 24 1 18 19 1 19 23 2 20 21 2 22 23 1 22 24 1', '25 28 C:28 22.47 -8.45 C:28 20.49 -8.45 O 16.64 -13.66 O 11.79 -9.45 O 22.67 -14.35 C:118 22.67 -11.56 C:128 22.67 -10.15 C:112 13.00 -11.56 C:108 20.25 -14.35 C:130 14.20 -12.26 C:131 19.06 -13.66 C:104 14.20 -9.45 C:72 17.85 -10.15 O 16.64 -9.45 O 20.25 -10.15 C:195 16.64 -12.26 C:166 13.00 -10.15 C:154 21.46 -13.66 C:111 21.46 -12.26 C:166 15.43 -10.15 C:116 15.43 -11.56 C:115 19.06 -12.26 C:153 20.25 -11.56 C:48 17.85 -11.56 C:77 21.46 -9.45 25 1 -2 25 2 -1 3 16 2 4 17 1 5 18 1 6 7 2 6 19 1 7 25 1 8 10 2 8 17 1 9 11 1 9 18 2 10 21 1 11 22 2 12 17 2 12 20 1 13 14 1 13 24 1 14 20 1 15 23 1 15 25 1 16 21 1 16 24 1 18 19 1 19 23 2 20 21 2 22 23 1 22 24 1', 'C20H18O5', 338.211, 'M', 'np97_431_14', 4454, '', '', '1', 47, NULL, NULL),
(17726, '5-Deoxylicoisoflavanone', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:204][C@@:203]4([CH3:205])[CH:202]=[CH:201][c:103]3[c:102](O)[c:101]([CH:3]2[CH2:2]O[c:9]1[cH:8][c:7](O)[cH:6][cH:5][c:10]1[C:4]2=O)[cH:106][cH:105][c:104]3O4', 'C[C@@]4(C)C=Cc3c(O)c(C2COc1cc(O)ccc1C2=O)ccc3O4', '[CH3:28][C@@:77]4([CH3:28])[CH:130]=[CH:118][c:112]3[c:152](O)[c:117]([CH:49]2[CH2:72]O[c:166]1[cH:104][c:167](O)[cH:112][cH:130][c:115]1[C:195]2=O)[cH:130][cH:110][c:154]3O4', '25 28 C:204 24.01 -12.51 C:205 23.00 -14.22 O 15.39 -12.86 O 10.54 -8.65 O 19.01 -9.35 C:201 21.44 -10.76 C:202 22.65 -11.46 C:6 11.75 -10.76 C:105 19.01 -13.55 C:5 12.95 -11.46 C:106 17.82 -12.86 C:8 12.95 -8.65 C:2 16.60 -9.35 O 15.39 -8.65 O 21.44 -13.55 C:4 15.39 -11.46 C:7 11.75 -9.35 C:102 19.01 -10.76 C:103 20.23 -11.46 C:104 20.23 -12.86 C:9 14.18 -9.35 C:10 14.18 -10.76 C:101 17.82 -11.46 C:3 16.60 -10.76 C:203 22.65 -12.86 25 1 -2 25 2 -1 3 16 2 4 17 1 5 18 1 6 7 2 6 19 1 7 25 1 8 10 2 8 17 1 9 11 1 9 20 2 10 22 1 11 23 2 12 17 2 12 21 1 13 14 1 13 24 1 14 21 1 15 20 1 15 25 1 16 22 1 16 24 1 18 19 2 18 23 1 19 20 1 21 22 2 23 24 1', '25 28 C 24.01 -12.51 C 23.00 -14.22 O 15.39 -12.86 O 10.54 -8.65 O 19.01 -9.35 C 21.44 -10.76 C 22.65 -11.46 C 11.75 -10.76 C 19.01 -13.55 C 12.95 -11.46 C 17.82 -12.86 C 12.95 -8.65 C 16.60 -9.35 O 15.39 -8.65 O 21.44 -13.55 C 15.39 -11.46 C 11.75 -9.35 C 19.01 -10.76 C 20.23 -11.46 C 20.23 -12.86 C 14.18 -9.35 C 14.18 -10.76 C 17.82 -11.46 C 16.60 -10.76 C 22.65 -12.86 25 1 -2 25 2 -1 3 16 2 4 17 1 5 18 1 6 7 2 6 19 1 7 25 1 8 10 2 8 17 1 9 11 1 9 20 2 10 22 1 11 23 2 12 17 2 12 21 1 13 14 1 13 24 1 14 21 1 15 20 1 15 25 1 16 22 1 16 24 1 18 19 2 18 23 1 19 20 1 21 22 2 23 24 1', '25 28 C:28 24.01 -12.51 C:28 23.00 -14.22 O 15.39 -12.86 O 10.54 -8.65 O 19.01 -9.35 C:118 21.44 -10.76 C:130 22.65 -11.46 C:112 11.75 -10.76 C:110 19.01 -13.55 C:130 12.95 -11.46 C:130 17.82 -12.86 C:104 12.95 -8.65 C:72 16.60 -9.35 O 15.39 -8.65 O 21.44 -13.55 C:195 15.39 -11.46 C:167 11.75 -9.35 C:152 19.01 -10.76 C:112 20.23 -11.46 C:154 20.23 -12.86 C:166 14.18 -9.35 C:115 14.18 -10.76 C:117 17.82 -11.46 C:49 16.60 -10.76 C:77 22.65 -12.86 25 1 -2 25 2 -1 3 16 2 4 17 1 5 18 1 6 7 2 6 19 1 7 25 1 8 10 2 8 17 1 9 11 1 9 20 2 10 22 1 11 23 2 12 17 2 12 21 1 13 14 1 13 24 1 14 21 1 15 20 1 15 25 1 16 22 1 16 24 1 18 19 2 18 23 1 19 20 1 21 22 2 23 24 1', 'C20H18O5', 338.211, 'M', 'np97_431_15', 4454, '', '', '1', 47, NULL, NULL),
(17727, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:205][C:203]([CH3:204])=[CH:202][CH2:201][c:6]3[cH:5][c:10]2[C:4](=O)[CH:3]([c:101]1[cH:106][cH:105][c:104](O)[c:103]([CH2:301][CH:302]=[C:303]([CH3:305])[CH3:304])[c:102]1O)[CH2:2]O[c:9]2[cH:8][c:7]3O', 'CC(C)=CCc3cc2C(=O)C(c1ccc(O)c(CC=C(C)C)c1O)COc2cc3O', '[CH3:26][C:134]([CH3:18])=[CH:123][CH2:28][c:125]3[cH:129][c:114]2[C:195](=O)[CH:48]([c:116]1[cH:127][cH:103][c:157](O)[c:118]([CH2:24][CH:124]=[C:132]([CH3:26])[CH3:18])[c:155]1O)[CH2:72]O[c:164]2[cH:109][c:165]3O', '30 32 C:205 8.17 -11.13 C:204 9.34 -13.24 C:305 26.38 -11.80 C:304 25.17 -9.70 O 16.64 -13.20 O 11.80 -9.00 O 22.71 -13.89 O 20.28 -9.70 C:202 10.58 -11.14 C:302 23.94 -11.80 C:105 20.28 -13.89 C:106 19.08 -13.20 C:8 14.20 -9.00 C:5 14.20 -11.80 C:201 11.80 -11.84 C:301 22.71 -11.11 C:2 17.85 -9.70 O 16.64 -9.00 C:203 9.37 -11.84 C:303 25.17 -11.13 C:4 16.64 -11.80 C:7 13.00 -9.70 C:104 21.50 -13.20 C:102 20.28 -11.11 C:6 13.00 -11.11 C:9 15.43 -9.70 C:10 15.43 -11.11 C:103 21.50 -11.80 C:101 19.08 -11.80 C:3 17.85 -11.13 1 19 1 2 19 1 3 20 1 4 20 1 5 21 2 6 22 1 7 23 1 8 24 1 9 15 1 9 19 2 10 16 1 10 20 2 11 12 1 11 23 2 12 29 2 13 22 2 13 26 1 14 25 2 14 27 1 15 25 1 16 28 1 17 18 1 17 30 1 18 26 1 21 27 1 21 30 1 22 25 1 23 28 1 24 28 2 24 29 1 26 27 2 29 30 1', '30 32 C 8.17 -11.13 C 9.34 -13.24 C 26.38 -11.80 C 25.17 -9.70 O 16.64 -13.20 O 11.80 -9.00 O 22.71 -13.89 O 20.28 -9.70 C 10.58 -11.14 C 23.94 -11.80 C 20.28 -13.89 C 19.08 -13.20 C 14.20 -9.00 C 14.20 -11.80 C 11.80 -11.84 C 22.71 -11.11 C 17.85 -9.70 O 16.64 -9.00 C 9.37 -11.84 C 25.17 -11.13 C 16.64 -11.80 C 13.00 -9.70 C 21.50 -13.20 C 20.28 -11.11 C 13.00 -11.11 C 15.43 -9.70 C 15.43 -11.11 C 21.50 -11.80 C 19.08 -11.80 C 17.85 -11.13 1 19 1 2 19 1 3 20 1 4 20 1 5 21 2 6 22 1 7 23 1 8 24 1 9 15 1 9 19 2 10 16 1 10 20 2 11 12 1 11 23 2 12 29 2 13 22 2 13 26 1 14 25 2 14 27 1 15 25 1 16 28 1 17 18 1 17 30 1 18 26 1 21 27 1 21 30 1 22 25 1 23 28 1 24 28 2 24 29 1 26 27 2 29 30 1', '30 32 C:26 8.17 -11.13 C:18 9.34 -13.24 C:26 26.38 -11.80 C:18 25.17 -9.70 O 16.64 -13.20 O 11.80 -9.00 O 22.71 -13.89 O 20.28 -9.70 C:123 10.58 -11.14 C:124 23.94 -11.80 C:103 20.28 -13.89 C:127 19.08 -13.20 C:109 14.20 -9.00 C:129 14.20 -11.80 C:28 11.80 -11.84 C:24 22.71 -11.11 C:72 17.85 -9.70 O 16.64 -9.00 C:134 9.37 -11.84 C:132 25.17 -11.13 C:195 16.64 -11.80 C:165 13.00 -9.70 C:157 21.50 -13.20 C:155 20.28 -11.11 C:125 13.00 -11.11 C:164 15.43 -9.70 C:114 15.43 -11.11 C:118 21.50 -11.80 C:116 19.08 -11.80 C:48 17.85 -11.13 1 19 1 2 19 1 3 20 1 4 20 1 5 21 2 6 22 1 7 23 1 8 24 1 9 15 1 9 19 2 10 16 1 10 20 2 11 12 1 11 23 2 12 29 2 13 22 2 13 26 1 14 25 2 14 27 1 15 25 1 16 28 1 17 18 1 17 30 1 18 26 1 21 27 1 21 30 1 22 25 1 23 28 1 24 28 2 24 29 1 26 27 2 29 30 1', 'C25H28O5', 408.264, 'M', 'np97_431_16', 4454, '', '', '1', 47, NULL, NULL),
(17728, '5-Hydroxyneobavaisoflavanone', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:204][C:203]([CH3:205])=[CH:202][CH2:201][c:103]3[c:104](O)[cH:105][cH:106][c:101]([CH:3]2[CH2:2]O[c:9]1[cH:8][c:7](O)[cH:6][cH:5][c:10]1[C:4]2=O)[c:102]3O', 'CC(C)=CCc3c(O)ccc(C2COc1cc(O)ccc1C2=O)c3O', '[CH3:18][C:131]([CH3:26])=[CH:124][CH2:23][c:118]3[c:155](O)[cH:109][cH:127][c:116]([CH:48]2[CH2:72]O[c:166]1[cH:103][c:156](O)[cH:112][cH:132][c:115]1[C:195]2=O)[c:157]3O', '25 27 C:204 23.32 -9.70 C:205 24.53 -11.80 O 14.79 -13.20 O 9.95 -9.00 O 20.86 -13.89 O 18.43 -9.70 C:202 22.09 -11.80 C:6 11.15 -11.11 C:105 18.43 -13.89 C:5 12.35 -11.80 C:106 17.23 -13.20 C:8 12.35 -9.00 C:201 20.86 -11.11 C:2 16.00 -9.70 O 14.79 -9.00 C:203 23.32 -11.13 C:4 14.79 -11.80 C:7 11.15 -9.70 C:104 19.65 -13.20 C:102 18.43 -11.11 C:9 13.58 -9.70 C:10 13.58 -11.11 C:103 19.65 -11.80 C:101 17.23 -11.80 C:3 16.00 -11.13 1 16 1 2 16 1 3 17 2 4 18 1 5 19 1 6 20 1 7 13 1 7 16 2 8 10 2 8 18 1 9 11 1 9 19 2 10 22 1 11 24 2 12 18 2 12 21 1 13 23 1 14 15 1 14 25 1 15 21 1 17 22 1 17 25 1 19 23 1 20 23 2 20 24 1 21 22 2 24 25 1', '25 27 C 23.32 -9.70 C 24.53 -11.80 O 14.79 -13.20 O 9.95 -9.00 O 20.86 -13.89 O 18.43 -9.70 C 22.09 -11.80 C 11.15 -11.11 C 18.43 -13.89 C 12.35 -11.80 C 17.23 -13.20 C 12.35 -9.00 C 20.86 -11.11 C 16.00 -9.70 O 14.79 -9.00 C 23.32 -11.13 C 14.79 -11.80 C 11.15 -9.70 C 19.65 -13.20 C 18.43 -11.11 C 13.58 -9.70 C 13.58 -11.11 C 19.65 -11.80 C 17.23 -11.80 C 16.00 -11.13 1 16 1 2 16 1 3 17 2 4 18 1 5 19 1 6 20 1 7 13 1 7 16 2 8 10 2 8 18 1 9 11 1 9 19 2 10 22 1 11 24 2 12 18 2 12 21 1 13 23 1 14 15 1 14 25 1 15 21 1 17 22 1 17 25 1 19 23 1 20 23 2 20 24 1 21 22 2 24 25 1', '25 27 C:18 23.32 -9.70 C:26 24.53 -11.80 O 14.79 -13.20 O 9.95 -9.00 O 20.86 -13.89 O 18.43 -9.70 C:124 22.09 -11.80 C:112 11.15 -11.11 C:109 18.43 -13.89 C:132 12.35 -11.80 C:127 17.23 -13.20 C:103 12.35 -9.00 C:23 20.86 -11.11 C:72 16.00 -9.70 O 14.79 -9.00 C:131 23.32 -11.13 C:195 14.79 -11.80 C:156 11.15 -9.70 C:155 19.65 -13.20 C:157 18.43 -11.11 C:166 13.58 -9.70 C:115 13.58 -11.11 C:118 19.65 -11.80 C:116 17.23 -11.80 C:48 16.00 -11.13 1 16 1 2 16 1 3 17 2 4 18 1 5 19 1 6 20 1 7 13 1 7 16 2 8 10 2 8 18 1 9 11 1 9 19 2 10 22 1 11 24 2 12 18 2 12 21 1 13 23 1 14 15 1 14 25 1 15 21 1 17 22 1 17 25 1 19 23 1 20 23 2 20 24 1 21 22 2 24 25 1', 'C20H20O5', 340.211, 'M', 'np97_431_18', 4454, '', '', '1', 47, NULL, NULL),
(17729, 'Ficuisoflavone', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:205][C:203]4([CH3:204])O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[c:4]2=O)[cH:102][c:103]3[CH2:201][C@@H:202]4O', 'CC4(C)Oc3ccc(c2coc1cc(O)cc(O)c1c2=O)cc3C[C@@H]4O', '[CH3:25][C:73]4([CH3:26])O[c:157]3[cH:117][cH:128][c:133]([c:124]2[cH:154]o[c:159]1[cH:94][c:165](O)[cH:100][c:164](O)[c:106]1[c:182]2=O)[cH:129][c:123]3[CH2:35][C@@H:81]4O', '26 29 C:205 23.00 -14.21 C:204 23.99 -12.50 O 15.37 -12.86 O 10.53 -8.66 O 12.93 -12.86 O 23.85 -10.76 C:106 17.81 -12.86 C:105 19.01 -13.57 C:2 16.61 -9.36 C:6 11.74 -10.76 C:102 19.01 -10.76 C:8 12.93 -8.66 C:201 21.43 -10.76 O 21.43 -13.57 O 15.37 -8.66 C:7 11.74 -9.36 C:101 17.81 -11.46 C:5 12.93 -11.46 C:103 20.22 -11.46 C:104 20.22 -12.86 C:3 16.61 -10.76 C:4 15.37 -11.46 C:9 14.18 -9.36 C:10 14.18 -10.76 C:202 22.64 -11.46 C:203 22.64 -12.86 1 26 1 2 26 1 3 22 2 4 16 1 5 18 1 25 6 -2 7 8 1 7 17 2 8 20 2 9 15 1 9 21 2 10 16 1 10 18 2 11 17 1 11 19 2 12 16 2 12 23 1 13 19 1 13 25 1 14 20 1 14 26 1 15 23 1 17 21 1 18 24 1 19 20 1 21 22 1 22 24 1 23 24 2 25 26 1', '26 29 C 23.00 -14.21 C 23.99 -12.50 O 15.37 -12.86 O 10.53 -8.66 O 12.93 -12.86 O 23.85 -10.76 C 17.81 -12.86 C 19.01 -13.57 C 16.61 -9.36 C 11.74 -10.76 C 19.01 -10.76 C 12.93 -8.66 C 21.43 -10.76 O 21.43 -13.57 O 15.37 -8.66 C 11.74 -9.36 C 17.81 -11.46 C 12.93 -11.46 C 20.22 -11.46 C 20.22 -12.86 C 16.61 -10.76 C 15.37 -11.46 C 14.18 -9.36 C 14.18 -10.76 C 22.64 -11.46 C 22.64 -12.86 1 26 1 2 26 1 3 22 2 4 16 1 5 18 1 25 6 -2 7 8 1 7 17 2 8 20 2 9 15 1 9 21 2 10 16 1 10 18 2 11 17 1 11 19 2 12 16 2 12 23 1 13 19 1 13 25 1 14 20 1 14 26 1 15 23 1 17 21 1 18 24 1 19 20 1 21 22 1 22 24 1 23 24 2 25 26 1', '26 29 C:25 23.00 -14.21 C:26 23.99 -12.50 O 15.37 -12.86 O 10.53 -8.66 O 12.93 -12.86 O 23.85 -10.76 C:128 17.81 -12.86 C:117 19.01 -13.57 C:154 16.61 -9.36 C:100 11.74 -10.76 C:129 19.01 -10.76 C:94 12.93 -8.66 C:35 21.43 -10.76 O 21.43 -13.57 O 15.37 -8.66 C:165 11.74 -9.36 C:133 17.81 -11.46 C:164 12.93 -11.46 C:123 20.22 -11.46 C:157 20.22 -12.86 C:124 16.61 -10.76 C:182 15.37 -11.46 C:159 14.18 -9.36 C:106 14.18 -10.76 C:81 22.64 -11.46 C:73 22.64 -12.86 1 26 1 2 26 1 3 22 2 4 16 1 5 18 1 25 6 -2 7 8 1 7 17 2 8 20 2 9 15 1 9 21 2 10 16 1 10 18 2 11 17 1 11 19 2 12 16 2 12 23 1 13 19 1 13 25 1 14 20 1 14 26 1 15 23 1 17 21 1 18 24 1 19 20 1 21 22 1 22 24 1 23 24 2 25 26 1', 'C20H18O6', 354.21, 'A', 'np97_292_1', 4455, '', '', '1', 47, NULL, NULL),
(17730, 'Isolupinisoflavone E', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:304][C:303]([CH3:305])(O)[CH:302]5[CH2:301][c:103]4[cH:102][c:101]([c:3]3[cH:2]o[c:9]2[cH:8][c:7]1O[CH:202]([C:203]([CH3:205])([CH3:204])O)[CH2:201][c:6]1[c:5](O)[c:10]2[c:4]3=O)[cH:106][cH:105][c:104]4O5', 'CC(C)(O)C5Cc4cc(c3coc2cc1OC(C(C)(C)O)Cc1c(O)c2c3=O)ccc4O5', '[CH3:26][C:72]([CH3:26])(O)[CH:91]5[CH2:31][c:124]4[cH:127][c:130]([c:124]3[cH:154]o[c:154]2[cH:94][c:164]1O[CH:93]([C:71]([CH3:26])([CH3:27])O)[CH2:29][c:105]1[c:168](O)[c:106]2[c:182]3=O)[cH:130][cH:109][c:161]4O5', '32 36 C:304 25.72 -11.23 C:305 25.72 -13.66 C:205 8.73 -11.56 C:204 8.73 -9.14 O 16.60 -13.14 O 14.16 -13.14 O 26.42 -12.45 O 8.03 -10.35 C:106 19.05 -13.14 C:105 20.26 -13.85 C:2 17.85 -9.65 C:102 20.26 -11.04 C:8 14.19 -8.95 C:301 22.79 -11.30 C:201 11.64 -11.47 O 22.79 -13.57 O 11.64 -9.21 O 16.60 -8.95 C:101 19.05 -11.74 C:103 21.46 -11.74 C:104 21.46 -13.14 C:7 12.99 -9.65 C:5 14.19 -11.74 C:3 17.85 -11.04 C:6 12.99 -11.04 C:4 16.60 -11.74 C:9 15.42 -9.65 C:10 15.42 -11.04 C:302 23.61 -12.45 C:202 10.83 -10.35 C:303 25.01 -12.45 C:203 9.43 -10.35 1 31 1 2 31 1 3 32 1 4 32 1 5 26 2 6 23 1 7 31 1 8 32 1 9 10 1 9 19 2 10 21 2 11 18 1 11 24 2 12 19 1 12 20 2 13 22 2 13 27 1 14 20 1 14 29 1 15 25 1 15 30 1 16 21 1 16 29 1 17 22 1 17 30 1 18 27 1 19 24 1 20 21 1 22 25 1 23 25 2 23 28 1 24 26 1 26 28 1 27 28 2 29 31 1 30 32 1', '32 36 C 25.72 -11.23 C 25.72 -13.66 C 8.73 -11.56 C 8.73 -9.14 O 16.60 -13.14 O 14.16 -13.14 O 26.42 -12.45 O 8.03 -10.35 C 19.05 -13.14 C 20.26 -13.85 C 17.85 -9.65 C 20.26 -11.04 C 14.19 -8.95 C 22.79 -11.30 C 11.64 -11.47 O 22.79 -13.57 O 11.64 -9.21 O 16.60 -8.95 C 19.05 -11.74 C 21.46 -11.74 C 21.46 -13.14 C 12.99 -9.65 C 14.19 -11.74 C 17.85 -11.04 C 12.99 -11.04 C 16.60 -11.74 C 15.42 -9.65 C 15.42 -11.04 C 23.61 -12.45 C 10.83 -10.35 C 25.01 -12.45 C 9.43 -10.35 1 31 1 2 31 1 3 32 1 4 32 1 5 26 2 6 23 1 7 31 1 8 32 1 9 10 1 9 19 2 10 21 2 11 18 1 11 24 2 12 19 1 12 20 2 13 22 2 13 27 1 14 20 1 14 29 1 15 25 1 15 30 1 16 21 1 16 29 1 17 22 1 17 30 1 18 27 1 19 24 1 20 21 1 22 25 1 23 25 2 23 28 1 24 26 1 26 28 1 27 28 2 29 31 1 30 32 1', '32 36 C:26 25.72 -11.23 C:26 25.72 -13.66 C:26 8.73 -11.56 C:27 8.73 -9.14 O 16.60 -13.14 O 14.16 -13.14 O 26.42 -12.45 O 8.03 -10.35 C:130 19.05 -13.14 C:109 20.26 -13.85 C:154 17.85 -9.65 C:127 20.26 -11.04 C:94 14.19 -8.95 C:31 22.79 -11.30 C:29 11.64 -11.47 O 22.79 -13.57 O 11.64 -9.21 O 16.60 -8.95 C:130 19.05 -11.74 C:124 21.46 -11.74 C:161 21.46 -13.14 C:164 12.99 -9.65 C:168 14.19 -11.74 C:124 17.85 -11.04 C:105 12.99 -11.04 C:182 16.60 -11.74 C:154 15.42 -9.65 C:106 15.42 -11.04 C:91 23.61 -12.45 C:93 10.83 -10.35 C:72 25.01 -12.45 C:71 9.43 -10.35 1 31 1 2 31 1 3 32 1 4 32 1 5 26 2 6 23 1 7 31 1 8 32 1 9 10 1 9 19 2 10 21 2 11 18 1 11 24 2 12 19 1 12 20 2 13 22 2 13 27 1 14 20 1 14 29 1 15 25 1 15 30 1 16 21 1 16 29 1 17 22 1 17 30 1 18 27 1 19 24 1 20 21 1 22 25 1 23 25 2 23 28 1 24 26 1 26 28 1 27 28 2 29 31 1 30 32 1', 'C25H26O7', 438.263, 'A', 'np97_292_2', 4455, '', '', '1', 47, NULL, NULL),
(17731, 'Millewanin A', '(3-[4-hydroxy-3-methoxy-2,5-bis(3methyl-2-butenyl)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one)', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:103001]O[c:103]3[c:104](O)[c:105]([CH2:301][CH:302]=[C:303]([CH3:305])[CH3:304])[cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[c:4]2=O)[c:102]3[CH2:201][CH:202]=[C:203]([CH3:205])[CH3:204]', 'COc3c(O)c(CC=C(C)C)cc(c2coc1cc(O)cc(O)c1c2=O)c3CC=C(C)C', '[CH3:61]O[c:145]3[c:148](O)[c:126]([CH2:28][CH:122]=[C:133]([CH3:26])[CH3:18])[cH:128][c:122]([c:124]2[cH:154]o[c:158]1[cH:94][c:162](O)[cH:99][c:163](O)[c:106]1[c:181]2=O)[c:132]3[CH2:27][CH:123]=[C:132]([CH3:25])[CH3:18]', '32 34 C:103001 23.33 -10.72 C:305 17.24 -17.01 C:304 19.65 -17.01 C:205 22.12 -5.82 C:204 19.65 -5.82 O 16.06 -12.09 O 11.21 -7.92 O 13.64 -12.09 O 22.12 -12.80 C:302 18.45 -14.91 C:202 20.90 -7.92 C:2 17.29 -8.62 C:6 12.43 -10.01 C:106 18.45 -12.09 C:8 13.64 -7.92 C:301 19.65 -14.22 C:201 19.65 -8.62 O 22.12 -10.01 O 16.06 -7.92 C:303 18.45 -16.30 C:203 20.90 -6.51 C:7 12.43 -8.62 C:5 13.64 -10.70 C:105 19.68 -12.80 C:104 20.90 -12.09 C:101 18.45 -10.70 C:3 17.29 -10.01 C:102 19.68 -10.01 C:103 20.90 -10.70 C:4 16.06 -10.70 C:9 14.89 -8.62 C:10 14.89 -10.01 1 18 1 2 20 1 3 20 1 4 21 1 5 21 1 6 30 2 7 22 1 8 23 1 9 25 1 10 16 1 10 20 2 11 17 1 11 21 2 12 19 1 12 27 2 13 22 1 13 23 2 14 24 1 14 26 2 15 22 2 15 31 1 16 24 1 17 28 1 18 29 1 19 31 1 23 32 1 24 25 2 25 29 1 26 27 1 26 28 1 27 30 1 28 29 2 30 32 1 31 32 2', '32 34 C 23.33 -10.72 C 17.24 -17.01 C 19.65 -17.01 C 22.12 -5.82 C 19.65 -5.82 O 16.06 -12.09 O 11.21 -7.92 O 13.64 -12.09 O 22.12 -12.80 C 18.45 -14.91 C 20.90 -7.92 C 17.29 -8.62 C 12.43 -10.01 C 18.45 -12.09 C 13.64 -7.92 C 19.65 -14.22 C 19.65 -8.62 O 22.12 -10.01 O 16.06 -7.92 C 18.45 -16.30 C 20.90 -6.51 C 12.43 -8.62 C 13.64 -10.70 C 19.68 -12.80 C 20.90 -12.09 C 18.45 -10.70 C 17.29 -10.01 C 19.68 -10.01 C 20.90 -10.70 C 16.06 -10.70 C 14.89 -8.62 C 14.89 -10.01 1 18 1 2 20 1 3 20 1 4 21 1 5 21 1 6 30 2 7 22 1 8 23 1 9 25 1 10 16 1 10 20 2 11 17 1 11 21 2 12 19 1 12 27 2 13 22 1 13 23 2 14 24 1 14 26 2 15 22 2 15 31 1 16 24 1 17 28 1 18 29 1 19 31 1 23 32 1 24 25 2 25 29 1 26 27 1 26 28 1 27 30 1 28 29 2 30 32 1 31 32 2', '32 34 C:61 23.33 -10.72 C:26 17.24 -17.01 C:18 19.65 -17.01 C:25 22.12 -5.82 C:18 19.65 -5.82 O 16.06 -12.09 O 11.21 -7.92 O 13.64 -12.09 O 22.12 -12.80 C:122 18.45 -14.91 C:123 20.90 -7.92 C:154 17.29 -8.62 C:99 12.43 -10.01 C:128 18.45 -12.09 C:94 13.64 -7.92 C:28 19.65 -14.22 C:27 19.65 -8.62 O 22.12 -10.01 O 16.06 -7.92 C:133 18.45 -16.30 C:132 20.90 -6.51 C:162 12.43 -8.62 C:163 13.64 -10.70 C:126 19.68 -12.80 C:148 20.90 -12.09 C:122 18.45 -10.70 C:124 17.29 -10.01 C:132 19.68 -10.01 C:145 20.90 -10.70 C:181 16.06 -10.70 C:158 14.89 -8.62 C:106 14.89 -10.01 1 18 1 2 20 1 3 20 1 4 21 1 5 21 1 6 30 2 7 22 1 8 23 1 9 25 1 10 16 1 10 20 2 11 17 1 11 21 2 12 19 1 12 27 2 13 22 1 13 23 2 14 24 1 14 26 2 15 22 2 15 31 1 16 24 1 17 28 1 18 29 1 19 31 1 23 32 1 24 25 2 25 29 1 26 27 1 26 28 1 27 30 1 28 29 2 30 32 1 31 32 2', 'C26H28O6', 436.275, 'A', 'np04_1125_1', 4456, '', '', '1', 47, NULL, NULL),
(17735, 'Millewanin E', '(5-hydroxy-10-(2-hydroperoxy-3methyl-3-butenyl)-7-(4-hydroxyphenyl)-2,2-dimethyl\02\0H\0,\06\0H\0-\0b\0e\0n\0z\0o\0[\01\0,\02\0-\0b\0:\05\0,\04\0-\0b 2\0]\0d\0i\0p\0y\0r\0a\0n\0-\06\0-\0o\0n\0e\0)', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH2:305]=[C:303]([CH3:304])[CH:302]([CH2:301][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:3]([c:101]2[cH:102][cH:103][c:104](O)[cH:105][cH:106]2)[cH:2]o[c:9]34)OO', 'C=C(C)C(Cc3c1OC(C)(C)C=Cc1c(O)c4c(=O)c(c2ccc(O)cc2)coc34)OO', '[CH2:113]=[C:146]([CH3:17])[CH:89]([CH2:25][c:105]3[c:158]1O[C:79]([CH3:29])([CH3:29])[CH:129]=[CH:116][c:106]1[c:156](O)[c:106]4[c:182](=O)[c:124]([c:123]2[cH:131][cH:116][c:159](O)[cH:116][cH:131]2)[cH:154]o[c:156]34)OO', '32 35 C:305 17.96 -6.82 C:304 15.52 -6.82 C:206 10.56 -12.09 C:205 11.55 -10.37 O 17.96 -15.22 O 19.17 -8.92 O 23.98 -16.01 O 15.52 -15.22 C:204 13.13 -13.84 C:203 11.90 -13.14 C:103 22.77 -13.90 C:105 21.56 -15.97 C:102 21.59 -13.17 C:106 20.35 -15.25 C:2 19.17 -11.73 C:301 15.52 -9.62 O 17.96 -9.62 O 13.13 -11.03 O 17.96 -11.03 C:303 16.74 -7.52 C:104 22.77 -15.29 C:101 20.35 -13.84 C:5 15.52 -13.84 C:6 14.31 -13.14 C:3 19.17 -13.14 C:7 14.31 -11.73 C:8 15.52 -11.03 C:4 17.96 -13.84 C:9 16.74 -11.73 C:10 16.74 -13.14 C:302 16.74 -8.92 C:202 11.90 -11.73 1 20 2 2 20 1 3 32 1 4 32 1 5 28 2 6 17 1 7 21 1 8 23 1 9 10 2 9 24 1 10 32 1 11 13 2 11 21 1 12 14 1 12 21 2 13 22 1 14 22 2 15 19 1 15 25 2 16 27 1 16 31 1 17 31 1 18 26 1 18 32 1 19 29 1 20 31 1 22 25 1 23 24 2 23 30 1 24 26 1 25 28 1 26 27 2 27 29 1 28 30 1 29 30 2', '32 35 C 17.96 -6.82 C 15.52 -6.82 C 10.56 -12.09 C 11.55 -10.37 O 17.96 -15.22 O 19.17 -8.92 O 23.98 -16.01 O 15.52 -15.22 C 13.13 -13.84 C 11.90 -13.14 C 22.77 -13.90 C 21.56 -15.97 C 21.59 -13.17 C 20.35 -15.25 C 19.17 -11.73 C 15.52 -9.62 O 17.96 -9.62 O 13.13 -11.03 O 17.96 -11.03 C 16.74 -7.52 C 22.77 -15.29 C 20.35 -13.84 C 15.52 -13.84 C 14.31 -13.14 C 19.17 -13.14 C 14.31 -11.73 C 15.52 -11.03 C 17.96 -13.84 C 16.74 -11.73 C 16.74 -13.14 C 16.74 -8.92 C 11.90 -11.73 1 20 2 2 20 1 3 32 1 4 32 1 5 28 2 6 17 1 7 21 1 8 23 1 9 10 2 9 24 1 10 32 1 11 13 2 11 21 1 12 14 1 12 21 2 13 22 1 14 22 2 15 19 1 15 25 2 16 27 1 16 31 1 17 31 1 18 26 1 18 32 1 19 29 1 20 31 1 22 25 1 23 24 2 23 30 1 24 26 1 25 28 1 26 27 2 27 29 1 28 30 1 29 30 2', '32 35 C:113 17.96 -6.82 C:17 15.52 -6.82 C:29 10.56 -12.09 C:29 11.55 -10.37 O 17.96 -15.22 O 19.17 -8.92 O 23.98 -16.01 O 15.52 -15.22 C:116 13.13 -13.84 C:129 11.90 -13.14 C:116 22.77 -13.90 C:116 21.56 -15.97 C:131 21.59 -13.17 C:131 20.35 -15.25 C:154 19.17 -11.73 C:25 15.52 -9.62 O 17.96 -9.62 O 13.13 -11.03 O 17.96 -11.03 C:146 16.74 -7.52 C:159 22.77 -15.29 C:123 20.35 -13.84 C:156 15.52 -13.84 C:106 14.31 -13.14 C:124 19.17 -13.14 C:158 14.31 -11.73 C:105 15.52 -11.03 C:182 17.96 -13.84 C:156 16.74 -11.73 C:106 16.74 -13.14 C:89 16.74 -8.92 C:79 11.90 -11.73 1 20 2 2 20 1 3 32 1 4 32 1 5 28 2 6 17 1 7 21 1 8 23 1 9 10 2 9 24 1 10 32 1 11 13 2 11 21 1 12 14 1 12 21 2 13 22 1 14 22 2 15 19 1 15 25 2 16 27 1 16 31 1 17 31 1 18 26 1 18 32 1 19 29 1 20 31 1 22 25 1 23 24 2 23 30 1 24 26 1 25 28 1 26 27 2 27 29 1 28 30 1 29 30 2', 'C25H24O7', 436.263, 'A', 'np04_1125_5', 4456, '', '', '1', 47, NULL, NULL),
(17736, 'Dalversinol A', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH2:303]=[CH:302][C:301]([CH3:305])([CH3:304])[c:105]3[cH:106][c:101]([CH:3]2[CH2:2]O[c:9]1[c:8]([CH2:201][CH:202]=[C:203]([CH3:204])[CH3:205])[c:7](O)[cH:6][c:5](O)[c:10]1[C:4]2=O)[c:102](O)[cH:103][c:104]3O', 'C=CC(C)(C)c3cc(C2COc1c(CC=C(C)C)c(O)cc(O)c1C2=O)c(O)cc3O', '[CH2:114]=[CH:148][C:40]([CH3:27])([CH3:27])[c:125]3[cH:126][c:115]([CH:46]2[CH2:70]O[c:160]1[c:107]([CH2:22][CH:122]=[C:135]([CH3:18])[CH3:26])[c:165](O)[cH:97][c:163](O)[c:102]1[C:198]2=O)[c:155](O)[cH:107][c:156]3O', '31 33 C:303 19.06 -17.73 C:204 14.25 -5.09 C:205 16.67 -5.09 C:305 20.62 -17.00 C:304 21.62 -15.29 O 16.67 -13.49 O 20.30 -10.04 O 22.69 -14.28 O 11.82 -9.29 O 14.25 -13.49 C:302 19.06 -16.34 C:202 15.46 -7.19 C:103 21.48 -12.19 C:6 13.01 -11.41 C:106 19.06 -13.52 C:201 14.25 -7.89 C:2 17.88 -10.01 O 16.67 -9.29 C:203 15.46 -5.79 C:4 16.67 -12.13 C:102 20.30 -11.44 C:104 21.48 -13.56 C:7 13.01 -10.01 C:5 14.25 -12.13 C:101 19.06 -12.13 C:105 20.27 -14.24 C:8 14.25 -9.29 C:9 15.46 -10.01 C:10 15.46 -11.41 C:3 17.88 -11.41 C:301 20.27 -15.64 1 11 2 2 19 1 3 19 1 4 31 1 5 31 1 6 20 2 7 21 1 8 22 1 9 23 1 10 24 1 11 31 1 12 16 1 12 19 2 13 21 2 13 22 1 14 23 1 14 24 2 15 25 2 15 26 1 16 27 1 17 18 1 17 30 1 18 28 1 20 29 1 20 30 1 21 25 1 22 26 2 23 27 2 24 29 1 25 30 1 26 31 1 27 28 1 28 29 2', '31 33 C 19.06 -17.73 C 14.25 -5.09 C 16.67 -5.09 C 20.62 -17.00 C 21.62 -15.29 O 16.67 -13.49 O 20.30 -10.04 O 22.69 -14.28 O 11.82 -9.29 O 14.25 -13.49 C 19.06 -16.34 C 15.46 -7.19 C 21.48 -12.19 C 13.01 -11.41 C 19.06 -13.52 C 14.25 -7.89 C 17.88 -10.01 O 16.67 -9.29 C 15.46 -5.79 C 16.67 -12.13 C 20.30 -11.44 C 21.48 -13.56 C 13.01 -10.01 C 14.25 -12.13 C 19.06 -12.13 C 20.27 -14.24 C 14.25 -9.29 C 15.46 -10.01 C 15.46 -11.41 C 17.88 -11.41 C 20.27 -15.64 1 11 2 2 19 1 3 19 1 4 31 1 5 31 1 6 20 2 7 21 1 8 22 1 9 23 1 10 24 1 11 31 1 12 16 1 12 19 2 13 21 2 13 22 1 14 23 1 14 24 2 15 25 2 15 26 1 16 27 1 17 18 1 17 30 1 18 28 1 20 29 1 20 30 1 21 25 1 22 26 2 23 27 2 24 29 1 25 30 1 26 31 1 27 28 1 28 29 2', '31 33 C:114 19.06 -17.73 C:18 14.25 -5.09 C:26 16.67 -5.09 C:27 20.62 -17.00 C:27 21.62 -15.29 O 16.67 -13.49 O 20.30 -10.04 O 22.69 -14.28 O 11.82 -9.29 O 14.25 -13.49 C:148 19.06 -16.34 C:122 15.46 -7.19 C:107 21.48 -12.19 C:97 13.01 -11.41 C:126 19.06 -13.52 C:22 14.25 -7.89 C:70 17.88 -10.01 O 16.67 -9.29 C:135 15.46 -5.79 C:198 16.67 -12.13 C:155 20.30 -11.44 C:156 21.48 -13.56 C:165 13.01 -10.01 C:163 14.25 -12.13 C:115 19.06 -12.13 C:125 20.27 -14.24 C:107 14.25 -9.29 C:160 15.46 -10.01 C:102 15.46 -11.41 C:46 17.88 -11.41 C:40 20.27 -15.64 1 11 2 2 19 1 3 19 1 4 31 1 5 31 1 6 20 2 7 21 1 8 22 1 9 23 1 10 24 1 11 31 1 12 16 1 12 19 2 13 21 2 13 22 1 14 23 1 14 24 2 15 25 2 15 26 1 16 27 1 17 18 1 17 30 1 18 28 1 20 29 1 20 30 1 21 25 1 22 26 2 23 27 2 24 29 1 25 30 1 26 31 1 27 28 1 28 29 2', 'C25H28O6', 424.264, 'C', 'np04_481_1', 4457, '', '', '1', 47, NULL, NULL),
(17737, '4'',6''-Dihydroxy-3'',5''-dimethyl-2''-methoxychalcone', '', 'Flavonoids', 'Chalconoids', '', '[CH3:106001]O[c:106]1[c:105]([CH3:105001])[c:104](O)[c:103]([CH3:103001])[c:102](O)[c:101]1[C:192](=O)[CH:91]=[CH:92][c:1]2[cH:6][cH:5][cH:4][cH:3][cH:2]2', 'COc1c(C)c(O)c(C)c(O)c1C(=O)C=Cc2ccccc2', '[CH3:63]O[c:162]1[c:107]([CH3:9])[c:159](O)[c:109]([CH3:8])[c:159](O)[c:109]1[C:194](=O)[CH:127]=[CH:143][c:136]2[cH:129][cH:129][cH:130][cH:129][cH:129]2', '22 23 C:106001 17.26 -8.96 C:103001 12.42 -13.16 C:105001 14.84 -8.96 O 17.26 -14.56 O 12.42 -10.36 O 14.84 -14.56 C:91 18.48 -12.46 C:92 18.48 -11.06 C:4 22.12 -8.96 C:5 20.90 -8.26 C:3 22.12 -10.36 C:6 19.69 -8.96 C:2 20.90 -11.06 O 17.27 -10.36 C:192 17.27 -13.16 C:103 13.63 -12.46 C:105 14.84 -10.36 C:1 19.69 -10.36 C:104 13.63 -11.06 C:102 14.84 -13.16 C:106 16.05 -11.06 C:101 16.05 -12.46 1 14 1 2 16 1 3 17 1 4 15 2 5 19 1 6 20 1 7 8 2 7 15 1 8 18 1 9 10 1 9 11 2 10 12 2 11 13 1 12 18 1 13 18 2 14 21 1 15 22 1 16 19 2 16 20 1 17 19 1 17 21 2 20 22 2 21 22 1', '22 23 C 17.26 -8.96 C 12.42 -13.16 C 14.84 -8.96 O 17.26 -14.56 O 12.42 -10.36 O 14.84 -14.56 C 18.48 -12.46 C 18.48 -11.06 C 22.12 -8.96 C 20.90 -8.26 C 22.12 -10.36 C 19.69 -8.96 C 20.90 -11.06 O 17.27 -10.36 C 17.27 -13.16 C 13.63 -12.46 C 14.84 -10.36 C 19.69 -10.36 C 13.63 -11.06 C 14.84 -13.16 C 16.05 -11.06 C 16.05 -12.46 1 14 1 2 16 1 3 17 1 4 15 2 5 19 1 6 20 1 7 8 2 7 15 1 8 18 1 9 10 1 9 11 2 10 12 2 11 13 1 12 18 1 13 18 2 14 21 1 15 22 1 16 19 2 16 20 1 17 19 1 17 21 2 20 22 2 21 22 1', '22 23 C:63 17.26 -8.96 C:8 12.42 -13.16 C:9 14.84 -8.96 O 17.26 -14.56 O 12.42 -10.36 O 14.84 -14.56 C:127 18.48 -12.46 C:143 18.48 -11.06 C:130 22.12 -8.96 C:129 20.90 -8.26 C:129 22.12 -10.36 C:129 19.69 -8.96 C:129 20.90 -11.06 O 17.27 -10.36 C:194 17.27 -13.16 C:109 13.63 -12.46 C:107 14.84 -10.36 C:136 19.69 -10.36 C:159 13.63 -11.06 C:159 14.84 -13.16 C:162 16.05 -11.06 C:109 16.05 -12.46 1 14 1 2 16 1 3 17 1 4 15 2 5 19 1 6 20 1 7 8 2 7 15 1 8 18 1 9 10 1 9 11 2 10 12 2 11 13 1 12 18 1 13 18 2 14 21 1 15 22 1 16 19 2 16 20 1 17 19 1 17 21 2 20 22 2 21 22 1', 'C18H18O4', 298.19, 'C', 'np04_481_4', 4457, '', '', '1', 47, NULL, NULL),
(17738, '3,5-Dimethoxy-4''-hydroxy-trans-stilbene', '', 'Aromatics', 'Stilbenes', 'Stilbenes', '[CH3:103002]O[c:103]2[cH:102][c:101]([CH:92]=[CH:91][c:1]1[cH:6][cH:5][c:4](O)[cH:3][cH:2]1)[cH:106][c:105](O[CH3:105001])[cH:104]2', 'COc2cc(C=Cc1ccc(O)cc1)cc(OC)c2', '[CH3:56]O[c:161]2[cH:105][c:140]([CH:127]=[CH:129][c:130]1[cH:128][cH:116][c:156](O)[cH:116][cH:128]1)[cH:105][c:161](O[CH3:56])[cH:100]2', '19 20 C:103002 20.88 -7.94 C:105001 23.30 -12.14 O 11.17 -14.94 C:91 16.03 -12.14 C:92 17.24 -12.84 C:5 12.39 -12.84 C:3 13.61 -14.94 C:6 13.61 -12.14 C:2 14.82 -14.24 C:102 18.46 -10.74 C:106 19.67 -12.84 C:104 20.88 -10.74 O 19.67 -8.64 O 22.09 -12.84 C:4 12.39 -14.24 C:1 14.82 -12.84 C:101 18.46 -12.14 C:103 19.67 -10.04 C:105 20.88 -12.14 1 13 1 2 14 1 3 15 1 4 5 2 4 16 1 5 17 1 6 8 1 6 15 2 7 9 2 7 15 1 8 16 2 9 16 1 10 17 1 10 18 2 11 17 2 11 19 1 12 18 1 12 19 2 13 18 1 14 19 1', '19 20 C 20.88 -7.94 C 23.30 -12.14 O 11.17 -14.94 C 16.03 -12.14 C 17.24 -12.84 C 12.39 -12.84 C 13.61 -14.94 C 13.61 -12.14 C 14.82 -14.24 C 18.46 -10.74 C 19.67 -12.84 C 20.88 -10.74 O 19.67 -8.64 O 22.09 -12.84 C 12.39 -14.24 C 14.82 -12.84 C 18.46 -12.14 C 19.67 -10.04 C 20.88 -12.14 1 13 1 2 14 1 3 15 1 4 5 2 4 16 1 5 17 1 6 8 1 6 15 2 7 9 2 7 15 1 8 16 2 9 16 1 10 17 1 10 18 2 11 17 2 11 19 1 12 18 1 12 19 2 13 18 1 14 19 1', '19 20 C:56 20.88 -7.94 C:56 23.30 -12.14 O 11.17 -14.94 C:129 16.03 -12.14 C:127 17.24 -12.84 C:116 12.39 -12.84 C:116 13.61 -14.94 C:128 13.61 -12.14 C:128 14.82 -14.24 C:105 18.46 -10.74 C:105 19.67 -12.84 C:100 20.88 -10.74 O 19.67 -8.64 O 22.09 -12.84 C:156 12.39 -14.24 C:130 14.82 -12.84 C:140 18.46 -12.14 C:161 19.67 -10.04 C:161 20.88 -12.14 1 13 1 2 14 1 3 15 1 4 5 2 4 16 1 5 17 1 6 8 1 6 15 2 7 9 2 7 15 1 8 16 2 9 16 1 10 17 1 10 18 2 11 17 2 11 19 1 12 18 1 12 19 2 13 18 1 14 19 1', 'C16H16O3', 256.169, 'C', 'np04_481_6', 4457, '', '', '1', 47, NULL, NULL),
(17739, '', '2-Carboxy-3-(2-hydroxypropanyl)phenol', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:9][CH:8](O)[CH2:7][c:1]1[cH:6][cH:5][cH:4][c:3](O)[c:2]1[C:2001](=O)O', 'CC(O)Cc1cccc(O)c1C(=O)O', '[CH3:21][CH:76](O)[CH2:35][c:140]1[cH:118][cH:136][cH:117][c:163](O)[c:108]1[C:170](=O)O', '14 14 C:9 19.68 -8.26 O 18.45 -14.54 O 19.68 -12.44 O 16.03 -14.54 O 17.24 -8.26 C:5 14.82 -11.04 C:4 14.82 -12.44 C:6 16.03 -10.34 C:7 18.45 -10.34 C:2001 18.45 -13.14 C:3 16.03 -13.14 C:1 17.24 -11.04 C:2 17.24 -12.44 C:8 18.45 -8.95 1 14 1 2 10 2 3 10 1 4 11 1 5 14 1 6 7 2 6 8 1 7 11 1 8 12 2 9 12 1 9 14 1 10 13 1 11 13 2 12 13 1', '14 14 C 19.68 -8.26 O 18.45 -14.54 O 19.68 -12.44 O 16.03 -14.54 O 17.24 -8.26 C 14.82 -11.04 C 14.82 -12.44 C 16.03 -10.34 C 18.45 -10.34 C 18.45 -13.14 C 16.03 -13.14 C 17.24 -11.04 C 17.24 -12.44 C 18.45 -8.95 1 14 1 2 10 2 3 10 1 4 11 1 5 14 1 6 7 2 6 8 1 7 11 1 8 12 2 9 12 1 9 14 1 10 13 1 11 13 2 12 13 1', '14 14 C:21 19.68 -8.26 O 18.45 -14.54 O 19.68 -12.44 O 16.03 -14.54 O 17.24 -8.26 C:136 14.82 -11.04 C:117 14.82 -12.44 C:118 16.03 -10.34 C:35 18.45 -10.34 C:170 18.45 -13.14 C:163 16.03 -13.14 C:140 17.24 -11.04 C:108 17.24 -12.44 C:76 18.45 -8.95 1 14 1 2 10 2 3 10 1 4 11 1 5 14 1 6 7 2 6 8 1 7 11 1 8 12 2 9 12 1 9 14 1 10 13 1 11 13 2 12 13 1', 'C10H12O4', 196.105, 'C', 'np04_402_1', 4458, '', '', '1', 47, NULL, NULL),
(17740, '', '5,7,4''-Trihydroxy-8-(1,1-dimethylprop-2-enyl)isoflavone', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH2:203]=[CH:202][C:201]([CH3:204])([CH3:205])[c:8]2[c:7](O)[cH:6][c:5](O)[c:10]3[c:4](=O)[c:3]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][cH:102]1)[cH:2]o[c:9]23', 'C=CC(C)(C)c2c(O)cc(O)c3c(=O)c(c1ccc(O)cc1)coc23', '[CH2:108]=[CH:151][C:42]([CH3:26])([CH3:26])[c:113]2[c:165](O)[cH:101][c:162](O)[c:107]3[c:182](=O)[c:123]([c:123]1[cH:131][cH:117][c:160](O)[cH:117][cH:131]1)[cH:153]o[c:157]23', '25 27 C:203 12.98 -7.24 C:204 14.54 -7.96 C:205 15.56 -9.66 O 16.64 -14.92 O 22.70 -15.61 O 11.80 -10.72 O 14.20 -14.92 C:202 12.98 -8.64 C:105 20.28 -15.63 C:103 21.48 -13.52 C:106 19.08 -14.92 C:102 20.28 -12.82 C:2 17.88 -11.42 C:6 13.01 -12.82 O 16.64 -10.72 C:104 21.48 -14.92 C:7 13.01 -11.42 C:5 14.22 -13.52 C:101 19.08 -13.52 C:3 17.88 -12.82 C:8 14.22 -10.72 C:4 16.64 -13.52 C:9 15.45 -11.42 C:10 15.45 -12.82 C:201 14.20 -9.32 1 8 2 2 25 1 3 25 1 4 22 2 5 16 1 6 17 1 7 18 1 8 25 1 9 11 1 9 16 2 10 12 2 10 16 1 11 19 2 12 19 1 13 15 1 13 20 2 14 17 1 14 18 2 15 23 1 17 21 2 18 24 1 19 20 1 20 22 1 21 23 1 21 25 1 22 24 1 23 24 2', '25 27 C 12.98 -7.24 C 14.54 -7.96 C 15.56 -9.66 O 16.64 -14.92 O 22.70 -15.61 O 11.80 -10.72 O 14.20 -14.92 C 12.98 -8.64 C 20.28 -15.63 C 21.48 -13.52 C 19.08 -14.92 C 20.28 -12.82 C 17.88 -11.42 C 13.01 -12.82 O 16.64 -10.72 C 21.48 -14.92 C 13.01 -11.42 C 14.22 -13.52 C 19.08 -13.52 C 17.88 -12.82 C 14.22 -10.72 C 16.64 -13.52 C 15.45 -11.42 C 15.45 -12.82 C 14.20 -9.32 1 8 2 2 25 1 3 25 1 4 22 2 5 16 1 6 17 1 7 18 1 8 25 1 9 11 1 9 16 2 10 12 2 10 16 1 11 19 2 12 19 1 13 15 1 13 20 2 14 17 1 14 18 2 15 23 1 17 21 2 18 24 1 19 20 1 20 22 1 21 23 1 21 25 1 22 24 1 23 24 2', '25 27 C:108 12.98 -7.24 C:26 14.54 -7.96 C:26 15.56 -9.66 O 16.64 -14.92 O 22.70 -15.61 O 11.80 -10.72 O 14.20 -14.92 C:151 12.98 -8.64 C:117 20.28 -15.63 C:117 21.48 -13.52 C:131 19.08 -14.92 C:131 20.28 -12.82 C:153 17.88 -11.42 C:101 13.01 -12.82 O 16.64 -10.72 C:160 21.48 -14.92 C:165 13.01 -11.42 C:162 14.22 -13.52 C:123 19.08 -13.52 C:123 17.88 -12.82 C:113 14.22 -10.72 C:182 16.64 -13.52 C:157 15.45 -11.42 C:107 15.45 -12.82 C:42 14.20 -9.32 1 8 2 2 25 1 3 25 1 4 22 2 5 16 1 6 17 1 7 18 1 8 25 1 9 11 1 9 16 2 10 12 2 10 16 1 11 19 2 12 19 1 13 15 1 13 20 2 14 17 1 14 18 2 15 23 1 17 21 2 18 24 1 19 20 1 20 22 1 21 23 1 21 25 1 22 24 1 23 24 2', 'C20H18O5', 338.211, 'P', 'np04_402_2', 4458, '', '', '1', 47, NULL, NULL),
(17741, '', '5,7,2'',4''-Tetrahydroxy-8-(1,1-dimethylprop-2-enyl)isoflavone', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH2:203]=[CH:202][C:201]([CH3:205])([CH3:204])[c:8]2[c:7](O)[cH:6][c:5](O)[c:10]3[c:4](=O)[c:3]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][c:102]1O)[cH:2]o[c:9]23', 'C=CC(C)(C)c2c(O)cc(O)c3c(=O)c(c1ccc(O)cc1O)coc23', '[CH2:108]=[CH:151][C:42]([CH3:30])([CH3:30])[c:112]2[c:165](O)[cH:101][c:162](O)[c:107]3[c:183](=O)[c:122]([c:111]1[cH:134][cH:108][c:161](O)[cH:105][c:159]1O)[cH:155]o[c:157]23', '26 28 C:203 12.98 -7.24 C:205 15.56 -9.66 C:204 14.54 -7.96 O 16.64 -14.92 O 22.70 -15.61 O 20.28 -11.42 O 11.80 -10.72 O 14.20 -14.92 C:202 12.98 -8.64 C:105 20.28 -15.63 C:106 19.08 -14.92 C:2 17.88 -11.42 C:103 21.48 -13.52 C:6 13.01 -12.82 O 16.64 -10.72 C:104 21.48 -14.92 C:102 20.28 -12.82 C:7 13.01 -11.42 C:5 14.22 -13.52 C:101 19.08 -13.52 C:3 17.88 -12.82 C:8 14.22 -10.72 C:4 16.64 -13.52 C:9 15.45 -11.42 C:10 15.45 -12.82 C:201 14.20 -9.32 1 9 2 2 26 1 3 26 1 4 23 2 5 16 1 6 17 1 7 18 1 8 19 1 9 26 1 10 11 1 10 16 2 11 20 2 12 15 1 12 21 2 13 16 1 13 17 2 14 18 1 14 19 2 15 24 1 17 20 1 18 22 2 19 25 1 20 21 1 21 23 1 22 24 1 22 26 1 23 25 1 24 25 2', '26 28 C 12.98 -7.24 C 15.56 -9.66 C 14.54 -7.96 O 16.64 -14.92 O 22.70 -15.61 O 20.28 -11.42 O 11.80 -10.72 O 14.20 -14.92 C 12.98 -8.64 C 20.28 -15.63 C 19.08 -14.92 C 17.88 -11.42 C 21.48 -13.52 C 13.01 -12.82 O 16.64 -10.72 C 21.48 -14.92 C 20.28 -12.82 C 13.01 -11.42 C 14.22 -13.52 C 19.08 -13.52 C 17.88 -12.82 C 14.22 -10.72 C 16.64 -13.52 C 15.45 -11.42 C 15.45 -12.82 C 14.20 -9.32 1 9 2 2 26 1 3 26 1 4 23 2 5 16 1 6 17 1 7 18 1 8 19 1 9 26 1 10 11 1 10 16 2 11 20 2 12 15 1 12 21 2 13 16 1 13 17 2 14 18 1 14 19 2 15 24 1 17 20 1 18 22 2 19 25 1 20 21 1 21 23 1 22 24 1 22 26 1 23 25 1 24 25 2', '26 28 C:108 12.98 -7.24 C:30 15.56 -9.66 C:30 14.54 -7.96 O 16.64 -14.92 O 22.70 -15.61 O 20.28 -11.42 O 11.80 -10.72 O 14.20 -14.92 C:151 12.98 -8.64 C:108 20.28 -15.63 C:134 19.08 -14.92 C:155 17.88 -11.42 C:105 21.48 -13.52 C:101 13.01 -12.82 O 16.64 -10.72 C:161 21.48 -14.92 C:159 20.28 -12.82 C:165 13.01 -11.42 C:162 14.22 -13.52 C:111 19.08 -13.52 C:122 17.88 -12.82 C:112 14.22 -10.72 C:183 16.64 -13.52 C:157 15.45 -11.42 C:107 15.45 -12.82 C:42 14.20 -9.32 1 9 2 2 26 1 3 26 1 4 23 2 5 16 1 6 17 1 7 18 1 8 19 1 9 26 1 10 11 1 10 16 2 11 20 2 12 15 1 12 21 2 13 16 1 13 17 2 14 18 1 14 19 2 15 24 1 17 20 1 18 22 2 19 25 1 20 21 1 21 23 1 22 24 1 22 26 1 23 25 1 24 25 2', 'C20H18O6', 354.21, 'C', 'np04_402_3', 4458, '', '', '1', 47, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(17742, '', '5,2'',4''-Trihydroxy-4'''',4'''',5''''(Í)-trimethyl-4'''',5''''-dihydrofurano-(7,6,2'''',3'''')isoflavone', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:206][CH:202]4O[c:7]3[cH:8][c:9]2o[cH:2][c:3]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][c:102]1O)[c:4](=O)[c:10]2[c:5](O)[c:6]3[C:203]4([CH3:205])[CH3:204]', 'CC4Oc3cc2occ(c1ccc(O)cc1O)c(=O)c2c(O)c3C4(C)C', '[CH3:26][CH:91]4O[c:164]3[cH:95][c:154]2o[cH:156][c:122]([c:110]1[cH:134][cH:108][c:161](O)[cH:105][c:159]1O)[c:182](=O)[c:107]2[c:166](O)[c:113]3[C:44]4([CH3:15])[CH3:22]', '26 29 C:206 10.60 -10.37 C:205 11.57 -12.12 C:204 13.45 -12.73 O 17.78 -13.15 O 23.85 -13.85 O 21.43 -9.65 O 15.33 -13.15 C:105 21.43 -13.85 C:106 20.23 -13.15 C:2 19.03 -9.65 C:103 22.63 -11.75 C:8 15.33 -8.95 O 12.82 -9.22 O 17.78 -8.95 C:104 22.63 -13.15 C:102 21.43 -11.05 C:7 14.14 -9.65 C:5 15.33 -11.75 C:101 20.23 -11.75 C:3 19.03 -11.05 C:6 14.14 -11.05 C:4 17.78 -11.75 C:9 16.58 -9.65 C:10 16.58 -11.05 C:202 12.00 -10.37 C:203 12.82 -11.49 1 25 1 2 26 1 3 26 1 4 22 2 5 15 1 6 16 1 7 18 1 8 9 1 8 15 2 9 19 2 10 14 1 10 20 2 11 15 1 11 16 2 12 17 2 12 23 1 13 17 1 13 25 1 14 23 1 16 19 1 17 21 1 18 21 2 18 24 1 19 20 1 20 22 1 21 26 1 22 24 1 23 24 2 25 26 1', '26 29 C 10.60 -10.37 C 11.57 -12.12 C 13.45 -12.73 O 17.78 -13.15 O 23.85 -13.85 O 21.43 -9.65 O 15.33 -13.15 C 21.43 -13.85 C 20.23 -13.15 C 19.03 -9.65 C 22.63 -11.75 C 15.33 -8.95 O 12.82 -9.22 O 17.78 -8.95 C 22.63 -13.15 C 21.43 -11.05 C 14.14 -9.65 C 15.33 -11.75 C 20.23 -11.75 C 19.03 -11.05 C 14.14 -11.05 C 17.78 -11.75 C 16.58 -9.65 C 16.58 -11.05 C 12.00 -10.37 C 12.82 -11.49 1 25 1 2 26 1 3 26 1 4 22 2 5 15 1 6 16 1 7 18 1 8 9 1 8 15 2 9 19 2 10 14 1 10 20 2 11 15 1 11 16 2 12 17 2 12 23 1 13 17 1 13 25 1 14 23 1 16 19 1 17 21 1 18 21 2 18 24 1 19 20 1 20 22 1 21 26 1 22 24 1 23 24 2 25 26 1', '26 29 C:26 10.60 -10.37 C:15 11.57 -12.12 C:22 13.45 -12.73 O 17.78 -13.15 O 23.85 -13.85 O 21.43 -9.65 O 15.33 -13.15 C:108 21.43 -13.85 C:134 20.23 -13.15 C:156 19.03 -9.65 C:105 22.63 -11.75 C:95 15.33 -8.95 O 12.82 -9.22 O 17.78 -8.95 C:161 22.63 -13.15 C:159 21.43 -11.05 C:164 14.14 -9.65 C:166 15.33 -11.75 C:110 20.23 -11.75 C:122 19.03 -11.05 C:113 14.14 -11.05 C:182 17.78 -11.75 C:154 16.58 -9.65 C:107 16.58 -11.05 C:91 12.00 -10.37 C:44 12.82 -11.49 1 25 1 2 26 1 3 26 1 4 22 2 5 15 1 6 16 1 7 18 1 8 9 1 8 15 2 9 19 2 10 14 1 10 20 2 11 15 1 11 16 2 12 17 2 12 23 1 13 17 1 13 25 1 14 23 1 16 19 1 17 21 1 18 21 2 18 24 1 19 20 1 20 22 1 21 26 1 22 24 1 23 24 2 25 26 1', 'C20H18O6', 354.21, 'P', 'np04_402_4', 4458, '', '', '1', 47, NULL, NULL),
(17743, '', '5,2'',4''-Trihydroxy-7-(3-methyl-but-2-enyloxy)isoflavone(5 + 2)', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7004][C:7003]([CH3:7301])=[CH:7002][CH2:7001]O[c:7]3[cH:6][c:5](O)[c:10]2[c:4](=O)[c:3]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][c:102]1O)[cH:2]o[c:9]2[cH:8]3', 'CC(C)=CCOc3cc(O)c2c(=O)c(c1ccc(O)cc1O)coc2c3', '[CH3:19][C:139]([CH3:26])=[CH:120][CH2:66]O[c:165]3[cH:100][c:164](O)[c:107]2[c:182](=O)[c:122]([c:110]1[cH:134][cH:108][c:161](O)[cH:105][c:159]1O)[cH:156]o[c:159]2[cH:94]3', '26 28 C:7004 10.58 -11.11 C:7301 9.37 -9.00 O 19.05 -13.20 O 25.13 -13.89 O 22.71 -9.71 O 16.61 -13.20 C:7002 11.79 -9.00 C:105 22.71 -13.89 C:106 21.51 -13.20 C:2 20.30 -9.71 C:103 23.91 -11.80 C:6 15.42 -11.11 C:8 16.61 -9.00 C:7001 13.00 -9.71 O 14.21 -9.00 O 19.05 -9.00 C:7003 10.58 -9.71 C:104 23.91 -13.20 C:102 22.71 -11.11 C:5 16.61 -11.80 C:7 15.42 -9.71 C:101 21.51 -11.80 C:3 20.30 -11.11 C:4 19.05 -11.80 C:9 17.86 -9.71 C:10 17.86 -11.11 1 17 1 2 17 1 3 24 2 4 18 1 5 19 1 6 20 1 7 14 1 7 17 2 8 9 1 8 18 2 9 22 2 10 16 1 10 23 2 11 18 1 11 19 2 12 20 2 12 21 1 13 21 2 13 25 1 14 15 1 15 21 1 16 25 1 19 22 1 20 26 1 22 23 1 23 24 1 24 26 1 25 26 2', '26 28 C 10.58 -11.11 C 9.37 -9.00 O 19.05 -13.20 O 25.13 -13.89 O 22.71 -9.71 O 16.61 -13.20 C 11.79 -9.00 C 22.71 -13.89 C 21.51 -13.20 C 20.30 -9.71 C 23.91 -11.80 C 15.42 -11.11 C 16.61 -9.00 C 13.00 -9.71 O 14.21 -9.00 O 19.05 -9.00 C 10.58 -9.71 C 23.91 -13.20 C 22.71 -11.11 C 16.61 -11.80 C 15.42 -9.71 C 21.51 -11.80 C 20.30 -11.11 C 19.05 -11.80 C 17.86 -9.71 C 17.86 -11.11 1 17 1 2 17 1 3 24 2 4 18 1 5 19 1 6 20 1 7 14 1 7 17 2 8 9 1 8 18 2 9 22 2 10 16 1 10 23 2 11 18 1 11 19 2 12 20 2 12 21 1 13 21 2 13 25 1 14 15 1 15 21 1 16 25 1 19 22 1 20 26 1 22 23 1 23 24 1 24 26 1 25 26 2', '26 28 C:19 10.58 -11.11 C:26 9.37 -9.00 O 19.05 -13.20 O 25.13 -13.89 O 22.71 -9.71 O 16.61 -13.20 C:120 11.79 -9.00 C:108 22.71 -13.89 C:134 21.51 -13.20 C:156 20.30 -9.71 C:105 23.91 -11.80 C:100 15.42 -11.11 C:94 16.61 -9.00 C:66 13.00 -9.71 O 14.21 -9.00 O 19.05 -9.00 C:139 10.58 -9.71 C:161 23.91 -13.20 C:159 22.71 -11.11 C:164 16.61 -11.80 C:165 15.42 -9.71 C:110 21.51 -11.80 C:122 20.30 -11.11 C:182 19.05 -11.80 C:159 17.86 -9.71 C:107 17.86 -11.11 1 17 1 2 17 1 3 24 2 4 18 1 5 19 1 6 20 1 7 14 1 7 17 2 8 9 1 8 18 2 9 22 2 10 16 1 10 23 2 11 18 1 11 19 2 12 20 2 12 21 1 13 21 2 13 25 1 14 15 1 15 21 1 16 25 1 19 22 1 20 26 1 22 23 1 23 24 1 24 26 1 25 26 2', 'C20H18O6', 354.21, 'P', 'np04_402_5', 4458, '', '', '1', 47, NULL, NULL),
(17744, 'Griffonianone D', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O[CH2:7001][CH:7002]=[C:7003]([CH3:7301])[CH2:7004][CH2:7005][CH:7006](O)[C:7007]([CH3:7701])([CH3:7008])O)[cH:6][c:5](O)[c:10]1[c:4]2=O)[cH:102][cH:103]3', 'COc3ccc(c2coc1cc(OCC=C(C)CCC(O)C(C)(C)O)cc(O)c1c2=O)cc3', '[CH3:55]O[c:160]3[cH:114][cH:130][c:125]([c:124]2[cH:152]o[c:158]1[cH:101][c:163](O[CH2:65][CH:119]=[C:142]([CH3:17])[CH2:37][CH2:30][CH:73](O)[C:78]([CH3:27])([CH3:23])O)[cH:115][c:128](O)[c:118]1[c:176]2=O)[cH:130][cH:114]3', '33 35 C:104001 27.58 -15.28 C:7301 13.04 -11.10 C:7701 8.16 -11.06 C:7008 6.96 -8.95 O 21.51 -13.19 O 19.07 -13.19 O 9.40 -7.57 O 6.96 -10.35 C:7002 14.25 -8.97 C:105 25.16 -13.88 C:103 26.35 -11.79 C:106 23.97 -13.19 C:102 25.16 -11.10 C:2 22.76 -9.70 C:6 17.88 -11.10 C:8 19.07 -8.99 C:7001 15.46 -9.70 C:7004 11.83 -8.99 C:7005 10.61 -9.66 O 27.58 -13.88 O 16.67 -8.99 O 21.51 -8.97 C:7003 13.04 -9.70 C:5 19.07 -11.79 C:104 26.35 -13.19 C:7 17.88 -9.66 C:101 23.97 -11.79 C:3 22.76 -11.10 C:4 21.51 -11.79 C:9 20.32 -9.70 C:10 20.32 -11.10 C:7006 9.40 -8.97 C:7007 8.16 -9.66 1 20 1 2 23 1 3 33 1 4 33 1 5 29 2 6 24 1 7 32 1 8 33 1 9 17 1 9 23 2 10 12 1 10 25 2 11 13 2 11 25 1 12 27 2 13 27 1 14 22 1 14 28 2 15 24 2 15 26 1 16 26 2 16 30 1 17 21 1 18 19 1 18 23 1 19 32 1 20 25 1 21 26 1 22 30 1 24 31 1 27 28 1 28 29 1 29 31 1 30 31 2 32 33 1', '33 35 C 27.58 -15.28 C 13.04 -11.10 C 8.16 -11.06 C 6.96 -8.95 O 21.51 -13.19 O 19.07 -13.19 O 9.40 -7.57 O 6.96 -10.35 C 14.25 -8.97 C 25.16 -13.88 C 26.35 -11.79 C 23.97 -13.19 C 25.16 -11.10 C 22.76 -9.70 C 17.88 -11.10 C 19.07 -8.99 C 15.46 -9.70 C 11.83 -8.99 C 10.61 -9.66 O 27.58 -13.88 O 16.67 -8.99 O 21.51 -8.97 C 13.04 -9.70 C 19.07 -11.79 C 26.35 -13.19 C 17.88 -9.66 C 23.97 -11.79 C 22.76 -11.10 C 21.51 -11.79 C 20.32 -9.70 C 20.32 -11.10 C 9.40 -8.97 C 8.16 -9.66 1 20 1 2 23 1 3 33 1 4 33 1 5 29 2 6 24 1 7 32 1 8 33 1 9 17 1 9 23 2 10 12 1 10 25 2 11 13 2 11 25 1 12 27 2 13 27 1 14 22 1 14 28 2 15 24 2 15 26 1 16 26 2 16 30 1 17 21 1 18 19 1 18 23 1 19 32 1 20 25 1 21 26 1 22 30 1 24 31 1 27 28 1 28 29 1 29 31 1 30 31 2 32 33 1', '33 35 C:55 27.58 -15.28 C:17 13.04 -11.10 C:27 8.16 -11.06 C:23 6.96 -8.95 O 21.51 -13.19 O 19.07 -13.19 O 9.40 -7.57 O 6.96 -10.35 C:119 14.25 -8.97 C:114 25.16 -13.88 C:114 26.35 -11.79 C:130 23.97 -13.19 C:130 25.16 -11.10 C:152 22.76 -9.70 C:115 17.88 -11.10 C:101 19.07 -8.99 C:65 15.46 -9.70 C:37 11.83 -8.99 C:30 10.61 -9.66 O 27.58 -13.88 O 16.67 -8.99 O 21.51 -8.97 C:142 13.04 -9.70 C:128 19.07 -11.79 C:160 26.35 -13.19 C:163 17.88 -9.66 C:125 23.97 -11.79 C:124 22.76 -11.10 C:176 21.51 -11.79 C:158 20.32 -9.70 C:118 20.32 -11.10 C:73 9.40 -8.97 C:78 8.16 -9.66 1 20 1 2 23 1 3 33 1 4 33 1 5 29 2 6 24 1 7 32 1 8 33 1 9 17 1 9 23 2 10 12 1 10 25 2 11 13 2 11 25 1 12 27 2 13 27 1 14 22 1 14 28 2 15 24 2 15 26 1 16 26 2 16 30 1 17 21 1 18 19 1 18 23 1 19 32 1 20 25 1 21 26 1 22 30 1 24 31 1 27 28 1 28 29 1 29 31 1 30 31 2 32 33 1', 'C26H30O7', 454.274, 'C', 'np03_1288_1', 4459, '', '', '1', 47, NULL, NULL),
(17745, '', '(2S)-5-Hydroxy-7-methoxy-8-[(E)-3-oxo-1-butenyl]flavanone', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH3:7001]O[c:7]3[cH:6][c:5](O)[c:10]2[C:4](=O)[CH2:3][C@@H:2]([c:101]1[cH:102][cH:103][cH:104][cH:105][cH:106]1)O[c:9]2[c:8]3[CH:201]=[CH:202][C:203]([CH3:204])=O', 'COc3cc(O)c2C(=O)C[C@@H](c1ccccc1)Oc2c3C=CC(C)=O', '[CH3:56]O[c:167]3[cH:93][c:166](O)[c:103]2[C:196](=O)[CH2:43][C@@H:80]([c:138]1[cH:126][cH:129][cH:129][cH:129][cH:126]1)O[c:162]2[c:104]3[CH:133]=[CH:129][C:200]([CH3:28])=O', '25 27 C:7001 11.80 -12.13 C:204 17.90 -7.24 O 15.47 -7.22 O 17.86 -15.62 O 15.45 -15.62 C:202 16.67 -9.33 C:201 15.45 -10.02 C:104 22.71 -10.02 C:103 22.71 -11.42 C:105 21.50 -9.33 C:102 21.50 -12.13 C:106 20.29 -10.02 C:6 14.22 -13.52 C:3 19.07 -13.52 O 13.01 -11.42 O 17.86 -11.42 C:203 16.67 -7.93 C:4 17.86 -14.22 C:5 15.45 -14.22 C:101 20.29 -11.42 C:8 15.45 -11.42 C:7 14.22 -12.13 C:9 16.65 -12.13 C:10 16.65 -13.52 C:2 19.07 -12.13 1 15 1 2 17 1 3 17 2 4 18 2 5 19 1 6 7 2 6 17 1 7 21 1 8 9 2 8 10 1 9 11 1 10 12 2 11 20 2 12 20 1 13 19 2 13 22 1 14 18 1 14 25 1 15 22 1 16 23 1 16 25 1 18 24 1 19 24 1 25 20 -2 21 22 2 21 23 1 23 24 2', '25 27 C 11.80 -12.13 C 17.90 -7.24 O 15.47 -7.22 O 17.86 -15.62 O 15.45 -15.62 C 16.67 -9.33 C 15.45 -10.02 C 22.71 -10.02 C 22.71 -11.42 C 21.50 -9.33 C 21.50 -12.13 C 20.29 -10.02 C 14.22 -13.52 C 19.07 -13.52 O 13.01 -11.42 O 17.86 -11.42 C 16.67 -7.93 C 17.86 -14.22 C 15.45 -14.22 C 20.29 -11.42 C 15.45 -11.42 C 14.22 -12.13 C 16.65 -12.13 C 16.65 -13.52 C 19.07 -12.13 1 15 1 2 17 1 3 17 2 4 18 2 5 19 1 6 7 2 6 17 1 7 21 1 8 9 2 8 10 1 9 11 1 10 12 2 11 20 2 12 20 1 13 19 2 13 22 1 14 18 1 14 25 1 15 22 1 16 23 1 16 25 1 18 24 1 19 24 1 25 20 -2 21 22 2 21 23 1 23 24 2', '25 27 C:56 11.80 -12.13 C:28 17.90 -7.24 O 15.47 -7.22 O 17.86 -15.62 O 15.45 -15.62 C:129 16.67 -9.33 C:133 15.45 -10.02 C:129 22.71 -10.02 C:129 22.71 -11.42 C:129 21.50 -9.33 C:126 21.50 -12.13 C:126 20.29 -10.02 C:93 14.22 -13.52 C:43 19.07 -13.52 O 13.01 -11.42 O 17.86 -11.42 C:200 16.67 -7.93 C:196 17.86 -14.22 C:166 15.45 -14.22 C:138 20.29 -11.42 C:104 15.45 -11.42 C:167 14.22 -12.13 C:162 16.65 -12.13 C:103 16.65 -13.52 C:80 19.07 -12.13 1 15 1 2 17 1 3 17 2 4 18 2 5 19 1 6 7 2 6 17 1 7 21 1 8 9 2 8 10 1 9 11 1 10 12 2 11 20 2 12 20 1 13 19 2 13 22 1 14 18 1 14 25 1 15 22 1 16 23 1 16 25 1 18 24 1 19 24 1 25 20 -2 21 22 2 21 23 1 23 24 2', 'C20H18O5', 338.211, 'C', 'np03_1166_1', 4460, '', '', '1', 47, NULL, NULL),
(17746, '', '4 2\0,\05 2\0-\0D\0i\0h\0y\0d\0r\0o\0-\01\01\0,\05 2\0-\0d\0i\0h\0y\0d\0r\0o\0x\0y\0-\04 2\0-\0m\0e\0t\0h\0o\0x\0y\0t\0e\0p\0h\0r\0o\0s\0i\0n', 'Flavonoids', 'Rotenoids', '', '[H][C@@:6001]25[CH2:6]O[c:4001]1[cH:4][c:3](O[CH3:3001])[c:2](O[CH3:2001])[cH:1][c:1001]1[C@:12001]2(O)[C:12](=O)[c:11001]4[c:11](O)[cH:10][c:9]3O[C@:103]([CH3:105])([CH3:104])[CH:102](O)[CH:101](O[CH3:101001])[c:8]3[c:7001]4O5', '[H][C@@]25COc1cc(OC)c(OC)cc1[C@]2(O)C(=O)c4c(O)cc3O[C@](C)(C)C(O)C(OC)c3c4O5', '[H][C@@:77]25[CH2:64]O[c:150]1[cH:102][c:153](O[CH3:56])[c:145](O[CH3:57])[cH:112][c:110]1[C@:68]2(O)[C:197](=O)[c:104]4[c:165](O)[cH:98][c:163]3O[C@:81]([CH3:22])([CH3:28])[CH:73](O)[CH:72](O[CH3:60])[c:101]3[c:162]4O5', '35 39 H 17.94 -13.51 C:3001 24.04 -8.99 C:2001 21.57 -6.16 C:101001 15.45 -16.72 C:105 11.44 -15.99 C:104 10.44 -14.26 O 16.71 -8.99 O 14.25 -8.99 O 13.01 -16.72 O 17.94 -9.69 C:10 13.01 -11.08 C:4 21.61 -10.38 C:1 19.15 -8.99 C:6 19.15 -13.21 O 22.82 -8.25 O 20.37 -6.86 O 15.45 -15.33 O 20.37 -12.50 O 11.80 -13.21 O 16.71 -13.21 C:12 16.71 -10.38 C:11 14.25 -10.38 C:3 21.61 -8.99 C:2 20.37 -8.25 C:4001 20.37 -11.08 C:9 13.01 -12.50 C:1001 19.15 -10.38 C:7001 15.47 -12.50 C:11001 15.47 -11.08 C:8 14.25 -13.21 C:102 13.01 -15.33 C:101 14.25 -14.62 C:103 11.80 -14.62 C:6001 17.94 -12.50 C:12001 17.94 -11.08 34 1 -2 2 15 1 3 16 1 4 17 1 33 5 -2 33 6 -1 7 21 2 8 22 1 9 31 1 35 10 -2 11 22 2 11 26 1 12 23 2 12 25 1 13 24 2 13 27 1 14 18 1 14 34 1 15 23 1 16 24 1 17 32 1 18 25 1 19 26 1 19 33 1 20 28 1 20 34 1 21 29 1 21 35 1 22 29 1 23 24 1 25 27 2 26 30 2 27 35 1 28 29 2 28 30 1 30 32 1 31 32 1 31 33 1 34 35 1', '35 39 H 17.94 -13.51 C 24.04 -8.99 C 21.57 -6.16 C 15.45 -16.72 C 11.44 -15.99 C 10.44 -14.26 O 16.71 -8.99 O 14.25 -8.99 O 13.01 -16.72 O 17.94 -9.69 C 13.01 -11.08 C 21.61 -10.38 C 19.15 -8.99 C 19.15 -13.21 O 22.82 -8.25 O 20.37 -6.86 O 15.45 -15.33 O 20.37 -12.50 O 11.80 -13.21 O 16.71 -13.21 C 16.71 -10.38 C 14.25 -10.38 C 21.61 -8.99 C 20.37 -8.25 C 20.37 -11.08 C 13.01 -12.50 C 19.15 -10.38 C 15.47 -12.50 C 15.47 -11.08 C 14.25 -13.21 C 13.01 -15.33 C 14.25 -14.62 C 11.80 -14.62 C 17.94 -12.50 C 17.94 -11.08 34 1 -2 2 15 1 3 16 1 4 17 1 33 5 -2 33 6 -1 7 21 2 8 22 1 9 31 1 35 10 -2 11 22 2 11 26 1 12 23 2 12 25 1 13 24 2 13 27 1 14 18 1 14 34 1 15 23 1 16 24 1 17 32 1 18 25 1 19 26 1 19 33 1 20 28 1 20 34 1 21 29 1 21 35 1 22 29 1 23 24 1 25 27 2 26 30 2 27 35 1 28 29 2 28 30 1 30 32 1 31 32 1 31 33 1 34 35 1', '35 39 H 17.94 -13.51 C:56 24.04 -8.99 C:57 21.57 -6.16 C:60 15.45 -16.72 C:22 11.44 -15.99 C:28 10.44 -14.26 O 16.71 -8.99 O 14.25 -8.99 O 13.01 -16.72 O 17.94 -9.69 C:98 13.01 -11.08 C:102 21.61 -10.38 C:112 19.15 -8.99 C:64 19.15 -13.21 O 22.82 -8.25 O 20.37 -6.86 O 15.45 -15.33 O 20.37 -12.50 O 11.80 -13.21 O 16.71 -13.21 C:197 16.71 -10.38 C:165 14.25 -10.38 C:153 21.61 -8.99 C:145 20.37 -8.25 C:150 20.37 -11.08 C:163 13.01 -12.50 C:110 19.15 -10.38 C:162 15.47 -12.50 C:104 15.47 -11.08 C:101 14.25 -13.21 C:73 13.01 -15.33 C:72 14.25 -14.62 C:81 11.80 -14.62 C:77 17.94 -12.50 C:68 17.94 -11.08 34 1 -2 2 15 1 3 16 1 4 17 1 33 5 -2 33 6 -1 7 21 2 8 22 1 9 31 1 35 10 -2 11 22 2 11 26 1 12 23 2 12 25 1 13 24 2 13 27 1 14 18 1 14 34 1 15 23 1 16 24 1 17 32 1 18 25 1 19 26 1 19 33 1 20 28 1 20 34 1 21 29 1 21 35 1 22 29 1 23 24 1 25 27 2 26 30 2 27 35 1 28 29 2 28 30 1 30 32 1 31 32 1 31 33 1 34 35 1', 'C24H26O10', 474.259, 'A', 'np03_1166_2', 4460, '', '', '1', 47, NULL, NULL),
(17747, '', '5,4''-Dimethoxy-6,7-methylenedioxyisoflavone', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([c:3]3[cH:2]o[c:9]2[cH:8][c:7]1O[CH2:6001]O[c:6]1[c:5](O[CH3:5001])[c:10]2[c:4]3=O)[cH:102][cH:103]4', 'COc4ccc(c3coc2cc1OCOc1c(OC)c2c3=O)cc4', '[CH3:55]O[c:160]4[cH:114][cH:130][c:124]([c:125]3[cH:150]o[c:155]2[cH:93][c:153]1O[CH2:102]O[c:136]1[c:142](O[CH3:61])[c:114]2[c:175]3=O)[cH:130][cH:114]4', '24 27 C:104001 23.17 -14.55 C:5001 13.40 -13.15 O 17.05 -12.47 C:105 20.71 -13.18 C:103 21.93 -11.08 C:106 19.51 -12.47 C:102 20.71 -10.38 C:2 18.30 -8.98 C:8 14.62 -8.28 C:6001 11.28 -9.68 O 23.17 -13.15 O 14.62 -12.47 O 12.10 -8.55 O 12.10 -10.81 O 17.05 -8.28 C:104 21.93 -12.47 C:101 19.51 -11.08 C:7 13.43 -8.98 C:3 18.30 -10.38 C:6 13.43 -10.38 C:5 14.62 -11.08 C:4 17.05 -11.08 C:9 15.87 -8.98 C:10 15.87 -10.38 1 11 1 2 12 1 3 22 2 4 6 1 4 16 2 5 7 2 5 16 1 6 17 2 7 17 1 8 15 1 8 19 2 9 18 2 9 23 1 10 13 1 10 14 1 11 16 1 12 21 1 13 18 1 14 20 1 15 23 1 17 19 1 18 20 1 19 22 1 20 21 2 21 24 1 22 24 1 23 24 2', '24 27 C 23.17 -14.55 C 13.40 -13.15 O 17.05 -12.47 C 20.71 -13.18 C 21.93 -11.08 C 19.51 -12.47 C 20.71 -10.38 C 18.30 -8.98 C 14.62 -8.28 C 11.28 -9.68 O 23.17 -13.15 O 14.62 -12.47 O 12.10 -8.55 O 12.10 -10.81 O 17.05 -8.28 C 21.93 -12.47 C 19.51 -11.08 C 13.43 -8.98 C 18.30 -10.38 C 13.43 -10.38 C 14.62 -11.08 C 17.05 -11.08 C 15.87 -8.98 C 15.87 -10.38 1 11 1 2 12 1 3 22 2 4 6 1 4 16 2 5 7 2 5 16 1 6 17 2 7 17 1 8 15 1 8 19 2 9 18 2 9 23 1 10 13 1 10 14 1 11 16 1 12 21 1 13 18 1 14 20 1 15 23 1 17 19 1 18 20 1 19 22 1 20 21 2 21 24 1 22 24 1 23 24 2', '24 27 C:55 23.17 -14.55 C:61 13.40 -13.15 O 17.05 -12.47 C:114 20.71 -13.18 C:114 21.93 -11.08 C:130 19.51 -12.47 C:130 20.71 -10.38 C:150 18.30 -8.98 C:93 14.62 -8.28 C:102 11.28 -9.68 O 23.17 -13.15 O 14.62 -12.47 O 12.10 -8.55 O 12.10 -10.81 O 17.05 -8.28 C:160 21.93 -12.47 C:124 19.51 -11.08 C:153 13.43 -8.98 C:125 18.30 -10.38 C:136 13.43 -10.38 C:142 14.62 -11.08 C:175 17.05 -11.08 C:155 15.87 -8.98 C:114 15.87 -10.38 1 11 1 2 12 1 3 22 2 4 6 1 4 16 2 5 7 2 5 16 1 6 17 2 7 17 1 8 15 1 8 19 2 9 18 2 9 23 1 10 13 1 10 14 1 11 16 1 12 21 1 13 18 1 14 20 1 15 23 1 17 19 1 18 20 1 19 22 1 20 21 2 21 24 1 22 24 1 23 24 2', 'C18H14O6', 326.189, 'C', 'np03_210_7', 4461, '', '', '1', 47, NULL, NULL),
(17748, '', '5,3'',4''-Trimethoxy-6,7-methylenedioxyisoflavone', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([c:3]3[cH:2]o[c:9]2[cH:8][c:7]1O[CH2:6001]O[c:6]1[c:5](O[CH3:5001])[c:10]2[c:4]3=O)[cH:102][c:103]4O[CH3:103001]', 'COc4ccc(c3coc2cc1OCOc1c(OC)c2c3=O)cc4OC', '[CH3:56]O[c:149]4[cH:111][cH:121][c:125]([c:125]3[cH:150]o[c:155]2[cH:93][c:153]1O[CH2:102]O[c:136]1[c:142](O[CH3:61])[c:114]2[c:175]3=O)[cH:113][c:149]4O[CH3:56]', '26 29 C:104001 22.62 -14.55 C:103001 23.80 -11.08 C:5001 12.84 -13.15 O 16.50 -12.47 C:106 18.96 -12.47 C:105 20.16 -13.18 C:2 17.75 -8.98 C:102 20.16 -10.38 C:8 14.06 -8.28 C:6001 10.72 -9.68 O 22.62 -13.15 O 22.59 -10.38 O 14.06 -12.47 O 11.54 -8.55 O 11.54 -10.81 O 16.50 -8.28 C:101 18.96 -11.08 C:104 21.38 -12.47 C:103 21.38 -11.08 C:7 12.87 -8.98 C:3 17.75 -10.38 C:6 12.87 -10.38 C:5 14.06 -11.08 C:4 16.50 -11.08 C:9 15.31 -8.98 C:10 15.31 -10.38 1 11 1 2 12 1 3 13 1 4 24 2 5 6 1 5 17 2 6 18 2 7 16 1 7 21 2 8 17 1 8 19 2 9 20 2 9 25 1 10 14 1 10 15 1 11 18 1 12 19 1 13 23 1 14 20 1 15 22 1 16 25 1 17 21 1 18 19 1 20 22 1 21 24 1 22 23 2 23 26 1 24 26 1 25 26 2', '26 29 C 22.62 -14.55 C 23.80 -11.08 C 12.84 -13.15 O 16.50 -12.47 C 18.96 -12.47 C 20.16 -13.18 C 17.75 -8.98 C 20.16 -10.38 C 14.06 -8.28 C 10.72 -9.68 O 22.62 -13.15 O 22.59 -10.38 O 14.06 -12.47 O 11.54 -8.55 O 11.54 -10.81 O 16.50 -8.28 C 18.96 -11.08 C 21.38 -12.47 C 21.38 -11.08 C 12.87 -8.98 C 17.75 -10.38 C 12.87 -10.38 C 14.06 -11.08 C 16.50 -11.08 C 15.31 -8.98 C 15.31 -10.38 1 11 1 2 12 1 3 13 1 4 24 2 5 6 1 5 17 2 6 18 2 7 16 1 7 21 2 8 17 1 8 19 2 9 20 2 9 25 1 10 14 1 10 15 1 11 18 1 12 19 1 13 23 1 14 20 1 15 22 1 16 25 1 17 21 1 18 19 1 20 22 1 21 24 1 22 23 2 23 26 1 24 26 1 25 26 2', '26 29 C:56 22.62 -14.55 C:56 23.80 -11.08 C:61 12.84 -13.15 O 16.50 -12.47 C:121 18.96 -12.47 C:111 20.16 -13.18 C:150 17.75 -8.98 C:113 20.16 -10.38 C:93 14.06 -8.28 C:102 10.72 -9.68 O 22.62 -13.15 O 22.59 -10.38 O 14.06 -12.47 O 11.54 -8.55 O 11.54 -10.81 O 16.50 -8.28 C:125 18.96 -11.08 C:149 21.38 -12.47 C:149 21.38 -11.08 C:153 12.87 -8.98 C:125 17.75 -10.38 C:136 12.87 -10.38 C:142 14.06 -11.08 C:175 16.50 -11.08 C:155 15.31 -8.98 C:114 15.31 -10.38 1 11 1 2 12 1 3 13 1 4 24 2 5 6 1 5 17 2 6 18 2 7 16 1 7 21 2 8 17 1 8 19 2 9 20 2 9 25 1 10 14 1 10 15 1 11 18 1 12 19 1 13 23 1 14 20 1 15 22 1 16 25 1 17 21 1 18 19 1 20 22 1 21 24 1 22 23 2 23 26 1 24 26 1 25 26 2', 'C19H16O7', 356.199, 'C', 'np03_210_8', 4461, '', '', '1', 47, NULL, NULL),
(17749, '', '3'',4''-Dimethoxy-6,7-methylenedioxyisoflavone', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([c:3]3[cH:2]o[c:9]2[cH:8][c:7]1O[CH2:6001]O[c:6]1[cH:5][c:10]2[c:4]3=O)[cH:102][c:103]4O[CH3:103001]', 'COc4ccc(c3coc2cc1OCOc1cc2c3=O)cc4OC', '[CH3:56]O[c:149]4[cH:111][cH:121][c:125]([c:125]3[cH:151]o[c:154]2[cH:97][c:153]1O[CH2:102]O[c:146]1[cH:103][c:120]2[c:175]3=O)[cH:112][c:149]4O[CH3:56]', '24 27 C:104001 22.61 -14.54 C:103001 23.79 -11.07 O 16.49 -12.46 C:106 18.95 -12.46 C:105 20.15 -13.17 C:2 17.74 -8.98 C:102 20.15 -10.37 C:8 14.05 -8.28 C:5 14.05 -11.07 C:6001 10.71 -9.67 O 22.61 -13.14 O 22.58 -10.37 O 11.53 -8.55 O 11.53 -10.80 O 16.49 -8.28 C:101 18.95 -11.07 C:104 21.37 -12.46 C:103 21.37 -11.07 C:7 12.86 -8.98 C:6 12.86 -10.37 C:3 17.74 -10.37 C:4 16.49 -11.07 C:9 15.30 -8.98 C:10 15.30 -10.37 1 11 1 2 12 1 3 22 2 4 5 1 4 16 2 5 17 2 6 15 1 6 21 2 7 16 1 7 18 2 8 19 2 8 23 1 9 20 2 9 24 1 10 13 1 10 14 1 11 17 1 12 18 1 13 19 1 14 20 1 15 23 1 16 21 1 17 18 1 19 20 1 21 22 1 22 24 1 23 24 2', '24 27 C 22.61 -14.54 C 23.79 -11.07 O 16.49 -12.46 C 18.95 -12.46 C 20.15 -13.17 C 17.74 -8.98 C 20.15 -10.37 C 14.05 -8.28 C 14.05 -11.07 C 10.71 -9.67 O 22.61 -13.14 O 22.58 -10.37 O 11.53 -8.55 O 11.53 -10.80 O 16.49 -8.28 C 18.95 -11.07 C 21.37 -12.46 C 21.37 -11.07 C 12.86 -8.98 C 12.86 -10.37 C 17.74 -10.37 C 16.49 -11.07 C 15.30 -8.98 C 15.30 -10.37 1 11 1 2 12 1 3 22 2 4 5 1 4 16 2 5 17 2 6 15 1 6 21 2 7 16 1 7 18 2 8 19 2 8 23 1 9 20 2 9 24 1 10 13 1 10 14 1 11 17 1 12 18 1 13 19 1 14 20 1 15 23 1 16 21 1 17 18 1 19 20 1 21 22 1 22 24 1 23 24 2', '24 27 C:56 22.61 -14.54 C:56 23.79 -11.07 O 16.49 -12.46 C:121 18.95 -12.46 C:111 20.15 -13.17 C:151 17.74 -8.98 C:112 20.15 -10.37 C:97 14.05 -8.28 C:103 14.05 -11.07 C:102 10.71 -9.67 O 22.61 -13.14 O 22.58 -10.37 O 11.53 -8.55 O 11.53 -10.80 O 16.49 -8.28 C:125 18.95 -11.07 C:149 21.37 -12.46 C:149 21.37 -11.07 C:153 12.86 -8.98 C:146 12.86 -10.37 C:125 17.74 -10.37 C:175 16.49 -11.07 C:154 15.30 -8.98 C:120 15.30 -10.37 1 11 1 2 12 1 3 22 2 4 5 1 4 16 2 5 17 2 6 15 1 6 21 2 7 16 1 7 18 2 8 19 2 8 23 1 9 20 2 9 24 1 10 13 1 10 14 1 11 17 1 12 18 1 13 19 1 14 20 1 15 23 1 16 21 1 17 18 1 19 20 1 21 22 1 22 24 1 23 24 2', 'C18H14O6', 326.189, 'C', 'np03_210_9', 4461, '', '', '1', 47, NULL, NULL),
(17750, '', '7,2''-Dimethoxy-4'',5''-methylenedioxyisoflavone', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]4[cH:6][cH:5][c:10]3[c:4](=O)[c:3]([c:101]2[cH:106][c:105]1O[CH2:104001]O[c:104]1[cH:103][c:102]2O[CH3:102001])[cH:2]o[c:9]3[cH:8]4', 'COc4ccc3c(=O)c(c2cc1OCOc1cc2OC)coc3c4', '[CH3:56]O[c:164]4[cH:114][cH:128][c:119]3[c:176](=O)[c:122]([c:113]2[cH:111][c:141]1O[CH2:101]O[c:149]1[cH:96][c:153]2O[CH3:57])[cH:154]o[c:158]3[cH:100]4', '24 27 C:7001 11.84 -7.50 C:102001 21.53 -8.91 O 16.68 -13.10 C:6 13.05 -11.01 C:5 14.24 -11.71 C:2 17.93 -9.61 C:103 21.57 -11.71 C:106 19.14 -13.10 C:8 14.24 -8.91 C:104001 22.04 -15.31 O 11.84 -8.91 O 20.35 -9.61 O 22.61 -14.03 O 20.65 -15.17 O 16.68 -8.91 C:7 13.05 -9.61 C:102 20.35 -11.01 C:104 21.57 -13.10 C:105 20.35 -13.81 C:101 19.14 -11.71 C:3 17.93 -11.01 C:4 16.68 -11.71 C:9 15.49 -9.61 C:10 15.49 -11.01 1 11 1 2 12 1 3 22 2 4 5 2 4 16 1 5 24 1 6 15 1 6 21 2 7 17 2 7 18 1 8 19 1 8 20 2 9 16 2 9 23 1 10 13 1 10 14 1 11 16 1 12 17 1 13 18 1 14 19 1 15 23 1 17 20 1 18 19 2 20 21 1 21 22 1 22 24 1 23 24 2', '24 27 C 11.84 -7.50 C 21.53 -8.91 O 16.68 -13.10 C 13.05 -11.01 C 14.24 -11.71 C 17.93 -9.61 C 21.57 -11.71 C 19.14 -13.10 C 14.24 -8.91 C 22.04 -15.31 O 11.84 -8.91 O 20.35 -9.61 O 22.61 -14.03 O 20.65 -15.17 O 16.68 -8.91 C 13.05 -9.61 C 20.35 -11.01 C 21.57 -13.10 C 20.35 -13.81 C 19.14 -11.71 C 17.93 -11.01 C 16.68 -11.71 C 15.49 -9.61 C 15.49 -11.01 1 11 1 2 12 1 3 22 2 4 5 2 4 16 1 5 24 1 6 15 1 6 21 2 7 17 2 7 18 1 8 19 1 8 20 2 9 16 2 9 23 1 10 13 1 10 14 1 11 16 1 12 17 1 13 18 1 14 19 1 15 23 1 17 20 1 18 19 2 20 21 1 21 22 1 22 24 1 23 24 2', '24 27 C:56 11.84 -7.50 C:57 21.53 -8.91 O 16.68 -13.10 C:114 13.05 -11.01 C:128 14.24 -11.71 C:154 17.93 -9.61 C:96 21.57 -11.71 C:111 19.14 -13.10 C:100 14.24 -8.91 C:101 22.04 -15.31 O 11.84 -8.91 O 20.35 -9.61 O 22.61 -14.03 O 20.65 -15.17 O 16.68 -8.91 C:164 13.05 -9.61 C:153 20.35 -11.01 C:149 21.57 -13.10 C:141 20.35 -13.81 C:113 19.14 -11.71 C:122 17.93 -11.01 C:176 16.68 -11.71 C:158 15.49 -9.61 C:119 15.49 -11.01 1 11 1 2 12 1 3 22 2 4 5 2 4 16 1 5 24 1 6 15 1 6 21 2 7 17 2 7 18 1 8 19 1 8 20 2 9 16 2 9 23 1 10 13 1 10 14 1 11 16 1 12 17 1 13 18 1 14 19 1 15 23 1 17 20 1 18 19 2 20 21 1 21 22 1 22 24 1 23 24 2', 'C18H14O6', 326.189, 'C', 'np03_210_12', 4461, '', '', '1', 47, NULL, NULL),
(17751, '', '6,7,2''-Trimethoxy-4'',5''-methylenedioxyisoflavone', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:102001]O[c:102]2[cH:103][c:104]1O[CH2:104001]O[c:105]1[cH:106][c:101]2[c:3]4[cH:2]o[c:9]3[cH:8][c:7](O[CH3:7001])[c:6](O[CH3:6001])[cH:5][c:10]3[c:4]4=O', 'COc2cc1OCOc1cc2c4coc3cc(OC)c(OC)cc3c4=O', '[CH3:57]O[c:153]2[cH:96][c:148]1O[CH2:101]O[c:141]1[cH:111][c:113]2[c:122]4[cH:154]o[c:152]3[cH:100][c:154](O[CH3:56])[c:148](O[CH3:56])[cH:105][c:118]3[c:175]4=O', '26 29 C:102001 22.18 -8.91 C:7001 12.50 -7.50 C:6001 11.28 -11.03 O 17.34 -13.10 C:2 18.59 -9.61 C:103 22.22 -11.72 C:106 19.79 -13.10 C:8 14.90 -8.91 C:5 14.90 -11.72 C:104001 22.69 -15.31 O 21.00 -9.61 O 12.50 -8.91 O 12.50 -11.72 O 23.26 -14.03 O 21.30 -15.17 O 17.34 -8.91 C:102 21.00 -11.03 C:104 22.22 -13.10 C:105 21.00 -13.81 C:7 13.71 -9.61 C:6 13.71 -11.03 C:101 19.79 -11.72 C:3 18.59 -11.03 C:4 17.34 -11.72 C:9 16.15 -9.61 C:10 16.15 -11.03 1 11 1 2 12 1 3 13 1 4 24 2 5 16 1 5 23 2 6 17 2 6 18 1 7 19 1 7 22 2 8 20 2 8 25 1 9 21 2 9 26 1 10 14 1 10 15 1 11 17 1 12 20 1 13 21 1 14 18 1 15 19 1 16 25 1 17 22 1 18 19 2 20 21 1 22 23 1 23 24 1 24 26 1 25 26 2', '26 29 C 22.18 -8.91 C 12.50 -7.50 C 11.28 -11.03 O 17.34 -13.10 C 18.59 -9.61 C 22.22 -11.72 C 19.79 -13.10 C 14.90 -8.91 C 14.90 -11.72 C 22.69 -15.31 O 21.00 -9.61 O 12.50 -8.91 O 12.50 -11.72 O 23.26 -14.03 O 21.30 -15.17 O 17.34 -8.91 C 21.00 -11.03 C 22.22 -13.10 C 21.00 -13.81 C 13.71 -9.61 C 13.71 -11.03 C 19.79 -11.72 C 18.59 -11.03 C 17.34 -11.72 C 16.15 -9.61 C 16.15 -11.03 1 11 1 2 12 1 3 13 1 4 24 2 5 16 1 5 23 2 6 17 2 6 18 1 7 19 1 7 22 2 8 20 2 8 25 1 9 21 2 9 26 1 10 14 1 10 15 1 11 17 1 12 20 1 13 21 1 14 18 1 15 19 1 16 25 1 17 22 1 18 19 2 20 21 1 22 23 1 23 24 1 24 26 1 25 26 2', '26 29 C:57 22.18 -8.91 C:56 12.50 -7.50 C:56 11.28 -11.03 O 17.34 -13.10 C:154 18.59 -9.61 C:96 22.22 -11.72 C:111 19.79 -13.10 C:100 14.90 -8.91 C:105 14.90 -11.72 C:101 22.69 -15.31 O 21.00 -9.61 O 12.50 -8.91 O 12.50 -11.72 O 23.26 -14.03 O 21.30 -15.17 O 17.34 -8.91 C:153 21.00 -11.03 C:148 22.22 -13.10 C:141 21.00 -13.81 C:154 13.71 -9.61 C:148 13.71 -11.03 C:113 19.79 -11.72 C:122 18.59 -11.03 C:175 17.34 -11.72 C:152 16.15 -9.61 C:118 16.15 -11.03 1 11 1 2 12 1 3 13 1 4 24 2 5 16 1 5 23 2 6 17 2 6 18 1 7 19 1 7 22 2 8 20 2 8 25 1 9 21 2 9 26 1 10 14 1 10 15 1 11 17 1 12 20 1 13 21 1 14 18 1 15 19 1 16 25 1 17 22 1 18 19 2 20 21 1 22 23 1 23 24 1 24 26 1 25 26 2', 'C19H16O7', 356.199, 'C', 'np03_210_13', 4461, '', '', '1', 47, NULL, NULL),
(17752, '', '6,7,2'',4'',5''-Pentamethoxyisoflavone', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]3[cH:103][c:102](O[CH3:102001])[c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O[CH3:7001])[c:6](O[CH3:6001])[cH:5][c:10]1[c:4]2=O)[cH:106][c:105]3O[CH3:105001]', 'COc3cc(OC)c(c2coc1cc(OC)c(OC)cc1c2=O)cc3OC', '[CH3:56]O[c:150]3[cH:98][c:152](O[CH3:57])[c:113]([c:121]2[cH:154]o[c:152]1[cH:99][c:154](O[CH3:56])[c:148](O[CH3:56])[cH:105][c:118]1[c:176]2=O)[cH:115][c:143]3O[CH3:56]', '27 29 C:104001 23.29 -14.90 C:105001 19.67 -15.61 C:102001 22.13 -8.62 C:7001 12.38 -7.19 C:6001 11.18 -10.70 O 17.22 -12.79 C:2 18.46 -9.29 C:103 22.07 -11.40 C:106 19.67 -12.79 C:8 14.81 -8.59 C:5 14.81 -11.40 O 23.29 -13.50 O 20.87 -14.90 O 20.90 -9.29 O 12.38 -8.59 O 12.38 -11.40 O 17.22 -8.59 C:104 22.07 -12.79 C:105 20.87 -13.50 C:102 20.87 -10.70 C:7 13.59 -9.29 C:6 13.59 -10.70 C:101 19.67 -11.40 C:3 18.46 -10.70 C:4 17.22 -11.40 C:9 16.04 -9.29 C:10 16.04 -10.70 1 12 1 2 13 1 3 14 1 4 15 1 5 16 1 6 25 2 7 17 1 7 24 2 8 18 1 8 20 2 9 19 1 9 23 2 10 21 2 10 26 1 11 22 2 11 27 1 12 18 1 13 19 1 14 20 1 15 21 1 16 22 1 17 26 1 18 19 2 20 23 1 21 22 1 23 24 1 24 25 1 25 27 1 26 27 2', '27 29 C 23.29 -14.90 C 19.67 -15.61 C 22.13 -8.62 C 12.38 -7.19 C 11.18 -10.70 O 17.22 -12.79 C 18.46 -9.29 C 22.07 -11.40 C 19.67 -12.79 C 14.81 -8.59 C 14.81 -11.40 O 23.29 -13.50 O 20.87 -14.90 O 20.90 -9.29 O 12.38 -8.59 O 12.38 -11.40 O 17.22 -8.59 C 22.07 -12.79 C 20.87 -13.50 C 20.87 -10.70 C 13.59 -9.29 C 13.59 -10.70 C 19.67 -11.40 C 18.46 -10.70 C 17.22 -11.40 C 16.04 -9.29 C 16.04 -10.70 1 12 1 2 13 1 3 14 1 4 15 1 5 16 1 6 25 2 7 17 1 7 24 2 8 18 1 8 20 2 9 19 1 9 23 2 10 21 2 10 26 1 11 22 2 11 27 1 12 18 1 13 19 1 14 20 1 15 21 1 16 22 1 17 26 1 18 19 2 20 23 1 21 22 1 23 24 1 24 25 1 25 27 1 26 27 2', '27 29 C:56 23.29 -14.90 C:56 19.67 -15.61 C:57 22.13 -8.62 C:56 12.38 -7.19 C:56 11.18 -10.70 O 17.22 -12.79 C:154 18.46 -9.29 C:98 22.07 -11.40 C:115 19.67 -12.79 C:99 14.81 -8.59 C:105 14.81 -11.40 O 23.29 -13.50 O 20.87 -14.90 O 20.90 -9.29 O 12.38 -8.59 O 12.38 -11.40 O 17.22 -8.59 C:150 22.07 -12.79 C:143 20.87 -13.50 C:152 20.87 -10.70 C:154 13.59 -9.29 C:148 13.59 -10.70 C:113 19.67 -11.40 C:121 18.46 -10.70 C:176 17.22 -11.40 C:152 16.04 -9.29 C:118 16.04 -10.70 1 12 1 2 13 1 3 14 1 4 15 1 5 16 1 6 25 2 7 17 1 7 24 2 8 18 1 8 20 2 9 19 1 9 23 2 10 21 2 10 26 1 11 22 2 11 27 1 12 18 1 13 19 1 14 20 1 15 21 1 16 22 1 17 26 1 18 19 2 20 23 1 21 22 1 23 24 1 24 25 1 25 27 1 26 27 2', 'C20H20O7', 372.21, 'C', 'np03_210_17', 4461, '', '', '1', 47, NULL, NULL),
(17753, '', '4,2'',4''-Trihydroxychalcone', 'Flavonoids', 'Chalconoids', '', 'O=[C:192]([CH:91]=[CH:92][c:1]1[cH:6][cH:5][c:4](O)[cH:3][cH:2]1)[c:101]2[cH:106][cH:105][c:104](O)[cH:103][c:102]2O', 'O=C(C=Cc1ccc(O)cc1)c2ccc(O)cc2O', 'O=[C:193]([CH:119]=[CH:146][c:128]1[cH:132][cH:117][c:162](O)[cH:117][cH:132]1)[c:115]2[cH:133][cH:110][c:167](O)[cH:104][c:168]2O', '19 20 O 16.66 -14.56 O 22.71 -8.26 O 11.80 -10.36 O 14.22 -14.56 C:91 17.86 -12.46 C:92 17.86 -11.06 C:5 20.28 -8.26 C:3 21.50 -10.36 C:105 14.22 -10.36 C:6 19.07 -8.96 C:2 20.28 -11.06 C:106 15.43 -11.06 C:103 13.01 -12.46 C:192 16.66 -13.16 C:4 21.50 -8.96 C:104 13.01 -11.06 C:1 19.07 -10.36 C:102 14.22 -13.16 C:101 15.43 -12.46 1 14 2 2 15 1 3 16 1 4 18 1 5 6 2 5 14 1 6 17 1 7 10 2 7 15 1 8 11 1 8 15 2 9 12 2 9 16 1 10 17 1 11 17 2 12 19 1 13 16 2 13 18 1 14 19 1 18 19 2', '19 20 O 16.66 -14.56 O 22.71 -8.26 O 11.80 -10.36 O 14.22 -14.56 C 17.86 -12.46 C 17.86 -11.06 C 20.28 -8.26 C 21.50 -10.36 C 14.22 -10.36 C 19.07 -8.96 C 20.28 -11.06 C 15.43 -11.06 C 13.01 -12.46 C 16.66 -13.16 C 21.50 -8.96 C 13.01 -11.06 C 19.07 -10.36 C 14.22 -13.16 C 15.43 -12.46 1 14 2 2 15 1 3 16 1 4 18 1 5 6 2 5 14 1 6 17 1 7 10 2 7 15 1 8 11 1 8 15 2 9 12 2 9 16 1 10 17 1 11 17 2 12 19 1 13 16 2 13 18 1 14 19 1 18 19 2', '19 20 O 16.66 -14.56 O 22.71 -8.26 O 11.80 -10.36 O 14.22 -14.56 C:119 17.86 -12.46 C:146 17.86 -11.06 C:117 20.28 -8.26 C:117 21.50 -10.36 C:110 14.22 -10.36 C:132 19.07 -8.96 C:132 20.28 -11.06 C:133 15.43 -11.06 C:104 13.01 -12.46 C:193 16.66 -13.16 C:162 21.50 -8.96 C:167 13.01 -11.06 C:128 19.07 -10.36 C:168 14.22 -13.16 C:115 15.43 -12.46 1 14 2 2 15 1 3 16 1 4 18 1 5 6 2 5 14 1 6 17 1 7 10 2 7 15 1 8 11 1 8 15 2 9 12 2 9 16 1 10 17 1 11 17 2 12 19 1 13 16 2 13 18 1 14 19 1 18 19 2', 'C15H12O4', 256.158, 'M', 'np03_210_18', 4461, '', '', '1', 47, NULL, NULL),
(17754, '', '4,2''-Dihydroxy-4''-methoxychalcone', 'Flavonoids', 'Chalconoids', '', '[CH3:104001]O[c:104]2[cH:105][cH:106][c:101]([C:192](=O)[CH:91]=[CH:92][c:1]1[cH:6][cH:5][c:4](O)[cH:3][cH:2]1)[c:102](O)[cH:103]2', 'COc2ccc(C(=O)C=Cc1ccc(O)cc1)c(O)c2', '[CH3:56]O[c:168]2[cH:108][cH:133][c:116]([C:194](=O)[CH:118]=[CH:146][c:127]1[cH:132][cH:117][c:163](O)[cH:117][cH:132]1)[c:168](O)[cH:102]2', '20 21 C:104001 11.80 -8.96 O 16.66 -14.56 O 22.71 -8.26 O 14.22 -14.56 C:91 17.86 -12.46 C:92 17.86 -11.06 C:5 20.28 -8.26 C:3 21.50 -10.36 C:6 19.07 -8.96 C:2 20.28 -11.06 C:105 14.22 -10.36 C:106 15.43 -11.06 C:103 13.01 -12.46 O 11.80 -10.36 C:192 16.66 -13.16 C:4 21.50 -8.96 C:1 19.07 -10.36 C:102 14.22 -13.16 C:104 13.01 -11.06 C:101 15.43 -12.46 1 14 1 2 15 2 3 16 1 4 18 1 5 6 2 5 15 1 6 17 1 7 9 2 7 16 1 8 10 1 8 16 2 9 17 1 10 17 2 11 12 2 11 19 1 12 20 1 13 18 1 13 19 2 14 19 1 15 20 1 18 20 2', '20 21 C 11.80 -8.96 O 16.66 -14.56 O 22.71 -8.26 O 14.22 -14.56 C 17.86 -12.46 C 17.86 -11.06 C 20.28 -8.26 C 21.50 -10.36 C 19.07 -8.96 C 20.28 -11.06 C 14.22 -10.36 C 15.43 -11.06 C 13.01 -12.46 O 11.80 -10.36 C 16.66 -13.16 C 21.50 -8.96 C 19.07 -10.36 C 14.22 -13.16 C 13.01 -11.06 C 15.43 -12.46 1 14 1 2 15 2 3 16 1 4 18 1 5 6 2 5 15 1 6 17 1 7 9 2 7 16 1 8 10 1 8 16 2 9 17 1 10 17 2 11 12 2 11 19 1 12 20 1 13 18 1 13 19 2 14 19 1 15 20 1 18 20 2', '20 21 C:56 11.80 -8.96 O 16.66 -14.56 O 22.71 -8.26 O 14.22 -14.56 C:118 17.86 -12.46 C:146 17.86 -11.06 C:117 20.28 -8.26 C:117 21.50 -10.36 C:132 19.07 -8.96 C:132 20.28 -11.06 C:108 14.22 -10.36 C:133 15.43 -11.06 C:102 13.01 -12.46 O 11.80 -10.36 C:194 16.66 -13.16 C:163 21.50 -8.96 C:127 19.07 -10.36 C:168 14.22 -13.16 C:168 13.01 -11.06 C:116 15.43 -12.46 1 14 1 2 15 2 3 16 1 4 18 1 5 6 2 5 15 1 6 17 1 7 9 2 7 16 1 8 10 1 8 16 2 9 17 1 10 17 2 11 12 2 11 19 1 12 20 1 13 18 1 13 19 2 14 19 1 15 20 1 18 20 2', 'C16H14O4', 270.169, 'M', 'np03_210_19', 4461, '', '', '1', 47, NULL, NULL),
(17755, '', '5-Deoxyisorhamnetin3-O-Alpha-L-rhamnopyranosyl(1''''f6'''')-Beta-D-glucopyranoside', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:103001]O[c:103]5[cH:102][c:101]([c:2]2o[c:9]1[cH:8][c:7](O)[cH:6][cH:5][c:10]1[c:4](=O)[c:3]2O[C@@H:201]4O[C@H:205]([CH2:206]O[C@@H:301]3O[C@@H:305]([CH3:306])[C@H:304](O)[C@@H:303](O)[C@H:302]3O)[C@@H:204](O)[C@H:203](O)[C@H:202]4O)[cH:106][cH:105][c:104]5O', 'COc5cc(c2oc1cc(O)ccc1c(=O)c2O[C@@H]4O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4O)ccc5O', '[CH3:55]O[c:9999]5[cH:113][c:9999]([c:9999]2o[c:9999]1[cH:101][c:9999](O)[cH:119][cH:126][c:9999]1[c:9999](=O)[c:9999]2O[C@@H:103]4O[C@H:76]([CH2:67]O[C@@H:101]3O[C@@H:68]([CH3:17])[C@H:72](O)[C@@H:70](O)[C@H:70]3O)[C@@H:70](O)[C@H:77](O)[C@H:74]4O)[cH:122][cH:115][c:9999]5O', '43 47 C:103001 22.70 -8.23 C:306 11.83 -14.58 O 16.69 -10.32 O 11.80 -6.12 O 22.70 -4.03 O 11.83 -17.35 O 19.11 -14.55 O 14.30 -18.78 O 21.51 -13.15 O 16.69 -17.38 O 21.51 -10.32 C:105 20.30 -4.03 C:106 19.11 -4.73 C:6 13.05 -8.23 C:5 14.30 -8.92 C:102 20.30 -6.82 C:8 14.30 -6.12 C:206 16.69 -13.15 O 22.70 -6.82 O 16.69 -14.55 O 19.11 -8.92 O 14.30 -14.58 O 17.88 -11.02 O 16.69 -6.12 C:7 13.05 -6.82 C:104 21.51 -4.73 C:101 19.11 -6.12 C:103 21.51 -6.12 C:3 17.88 -8.23 C:2 17.88 -6.82 C:4 16.69 -8.92 C:9 15.45 -6.82 C:10 15.45 -8.23 C:305 13.05 -15.27 C:205 17.88 -12.44 C:304 13.05 -16.67 C:204 19.11 -13.15 C:303 14.28 -17.38 C:203 20.30 -12.44 C:302 15.49 -16.67 C:202 20.30 -11.02 C:301 15.49 -15.27 C:201 19.11 -10.32 1 19 1 34 2 -2 3 31 2 4 25 1 5 26 1 36 6 -1 37 7 -2 38 8 -2 39 9 -1 40 10 -2 41 11 -2 12 13 2 12 26 1 13 27 1 14 15 2 14 25 1 15 33 1 16 27 2 16 28 1 17 25 2 17 32 1 18 20 1 35 18 -1 19 28 1 42 20 -1 21 29 1 43 21 -1 22 34 1 22 42 1 23 35 1 23 43 1 24 30 1 24 32 1 26 28 2 27 30 1 29 30 2 29 31 1 31 33 1 32 33 2 34 36 1 35 37 1 36 38 1 37 39 1 38 40 1 39 41 1 40 42 1 41 43 1', '43 47 C 22.70 -8.23 C 11.83 -14.58 O 16.69 -10.32 O 11.80 -6.12 O 22.70 -4.03 O 11.83 -17.35 O 19.11 -14.55 O 14.30 -18.78 O 21.51 -13.15 O 16.69 -17.38 O 21.51 -10.32 C 20.30 -4.03 C 19.11 -4.73 C 13.05 -8.23 C 14.30 -8.92 C 20.30 -6.82 C 14.30 -6.12 C 16.69 -13.15 O 22.70 -6.82 O 16.69 -14.55 O 19.11 -8.92 O 14.30 -14.58 O 17.88 -11.02 O 16.69 -6.12 C 13.05 -6.82 C 21.51 -4.73 C 19.11 -6.12 C 21.51 -6.12 C 17.88 -8.23 C 17.88 -6.82 C 16.69 -8.92 C 15.45 -6.82 C 15.45 -8.23 C 13.05 -15.27 C 17.88 -12.44 C 13.05 -16.67 C 19.11 -13.15 C 14.28 -17.38 C 20.30 -12.44 C 15.49 -16.67 C 20.30 -11.02 C 15.49 -15.27 C 19.11 -10.32 1 19 1 34 2 -2 3 31 2 4 25 1 5 26 1 36 6 -1 37 7 -2 38 8 -2 39 9 -1 40 10 -2 41 11 -2 12 13 2 12 26 1 13 27 1 14 15 2 14 25 1 15 33 1 16 27 2 16 28 1 17 25 2 17 32 1 18 20 1 35 18 -1 19 28 1 42 20 -1 21 29 1 43 21 -1 22 34 1 22 42 1 23 35 1 23 43 1 24 30 1 24 32 1 26 28 2 27 30 1 29 30 2 29 31 1 31 33 1 32 33 2 34 36 1 35 37 1 36 38 1 37 39 1 38 40 1 39 41 1 40 42 1 41 43 1', '43 47 C:55 22.70 -8.23 C:17 11.83 -14.58 O 16.69 -10.32 O 11.80 -6.12 O 22.70 -4.03 O 11.83 -17.35 O 19.11 -14.55 O 14.30 -18.78 O 21.51 -13.15 O 16.69 -17.38 O 21.51 -10.32 C:115 20.30 -4.03 C:122 19.11 -4.73 C:119 13.05 -8.23 C:126 14.30 -8.92 C:113 20.30 -6.82 C:101 14.30 -6.12 C:67 16.69 -13.15 O 22.70 -6.82 O 16.69 -14.55 O 19.11 -8.92 O 14.30 -14.58 O 17.88 -11.02 O 16.69 -6.12 C 13.05 -6.82 C 21.51 -4.73 C 19.11 -6.12 C 21.51 -6.12 C 17.88 -8.23 C 17.88 -6.82 C 16.69 -8.92 C 15.45 -6.82 C 15.45 -8.23 C:68 13.05 -15.27 C:76 17.88 -12.44 C:72 13.05 -16.67 C:70 19.11 -13.15 C:70 14.28 -17.38 C:77 20.30 -12.44 C:70 15.49 -16.67 C:74 20.30 -11.02 C:101 15.49 -15.27 C:103 19.11 -10.32 1 19 1 34 2 -2 3 31 2 4 25 1 5 26 1 36 6 -1 37 7 -2 38 8 -2 39 9 -1 40 10 -2 41 11 -2 12 13 2 12 26 1 13 27 1 14 15 2 14 25 1 15 33 1 16 27 2 16 28 1 17 25 2 17 32 1 18 20 1 35 18 -1 19 28 1 42 20 -1 21 29 1 43 21 -1 22 34 1 22 42 1 23 35 1 23 43 1 24 30 1 24 32 1 26 28 2 27 30 1 29 30 2 29 31 1 31 33 1 32 33 2 34 36 1 35 37 1 36 38 1 37 39 1 38 40 1 39 41 1 40 42 1 41 43 1', 'C28H32O15', 608.291, 'D', 'np03_210_20', 4461, '', '', '1', 47, NULL, NULL),
(17756, '', '(R)-8-Prenylmucronulatol [(R)-3,4-Dihydro-3-(3-hydroxy-2,4-dimethoxyphenyl)-8-(3-methyl-2-butenyl)-2H1-benzopyran-7-ol]', 'Flavonoids', 'Isoflavonoids', 'Isoflavanes', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([C@@H:3]2[CH2:2]O[c:9]1[c:10]([cH:5][cH:6][c:7](O)[c:8]1[CH2:201][CH:202]=[C:203]([CH3:204])[CH3:205])[CH2:4]2)[c:102](O[CH3:102001])[c:103]3O', 'COc3ccc([C@@H]2COc1c(ccc(O)c1CC=C(C)C)C2)c(OC)c3O', '[CH3:56]O[c:147]3[cH:107][cH:117][c:128]([C@@H:32]2[CH2:71]O[c:152]1[c:114]([cH:128][cH:108][c:154](O)[c:114]1[CH2:22][CH:122]=[C:134]([CH3:18])[CH3:26])[CH2:32]2)[c:145](O[CH3:61])[c:139]3O', '27 29 C:104001 22.71 -16.70 C:102001 21.49 -10.38 C:204 14.21 -6.20 C:205 16.66 -6.18 O 11.81 -10.38 O 22.71 -12.49 C:202 15.44 -8.27 C:6 13.03 -12.49 C:5 14.26 -13.19 C:105 20.28 -15.32 C:106 19.12 -14.62 C:201 14.26 -8.98 C:2 17.91 -11.09 C:4 16.69 -13.19 O 22.71 -15.32 O 20.28 -11.09 O 16.69 -10.38 C:203 15.44 -6.87 C:7 13.03 -11.09 C:103 21.49 -13.19 C:10 15.48 -12.49 C:104 21.49 -14.62 C:101 19.12 -13.19 C:8 14.26 -10.38 C:102 20.28 -12.49 C:9 15.48 -11.09 C:3 17.91 -12.49 1 15 1 2 16 1 3 18 1 4 18 1 5 19 1 6 20 1 7 12 1 7 18 2 8 9 2 8 19 1 9 21 1 10 11 1 10 22 2 11 23 2 12 24 1 13 17 1 13 27 1 14 21 1 14 27 1 15 22 1 16 25 1 17 26 1 19 24 2 20 22 1 20 25 2 21 26 2 23 25 1 27 23 -1 24 26 1', '27 29 C 22.71 -16.70 C 21.49 -10.38 C 14.21 -6.20 C 16.66 -6.18 O 11.81 -10.38 O 22.71 -12.49 C 15.44 -8.27 C 13.03 -12.49 C 14.26 -13.19 C 20.28 -15.32 C 19.12 -14.62 C 14.26 -8.98 C 17.91 -11.09 C 16.69 -13.19 O 22.71 -15.32 O 20.28 -11.09 O 16.69 -10.38 C 15.44 -6.87 C 13.03 -11.09 C 21.49 -13.19 C 15.48 -12.49 C 21.49 -14.62 C 19.12 -13.19 C 14.26 -10.38 C 20.28 -12.49 C 15.48 -11.09 C 17.91 -12.49 1 15 1 2 16 1 3 18 1 4 18 1 5 19 1 6 20 1 7 12 1 7 18 2 8 9 2 8 19 1 9 21 1 10 11 1 10 22 2 11 23 2 12 24 1 13 17 1 13 27 1 14 21 1 14 27 1 15 22 1 16 25 1 17 26 1 19 24 2 20 22 1 20 25 2 21 26 2 23 25 1 27 23 -1 24 26 1', '27 29 C:56 22.71 -16.70 C:61 21.49 -10.38 C:18 14.21 -6.20 C:26 16.66 -6.18 O 11.81 -10.38 O 22.71 -12.49 C:122 15.44 -8.27 C:108 13.03 -12.49 C:128 14.26 -13.19 C:107 20.28 -15.32 C:117 19.12 -14.62 C:22 14.26 -8.98 C:71 17.91 -11.09 C:32 16.69 -13.19 O 22.71 -15.32 O 20.28 -11.09 O 16.69 -10.38 C:134 15.44 -6.87 C:154 13.03 -11.09 C:139 21.49 -13.19 C:114 15.48 -12.49 C:147 21.49 -14.62 C:128 19.12 -13.19 C:114 14.26 -10.38 C:145 20.28 -12.49 C:152 15.48 -11.09 C:32 17.91 -12.49 1 15 1 2 16 1 3 18 1 4 18 1 5 19 1 6 20 1 7 12 1 7 18 2 8 9 2 8 19 1 9 21 1 10 11 1 10 22 2 11 23 2 12 24 1 13 17 1 13 27 1 14 21 1 14 27 1 15 22 1 16 25 1 17 26 1 19 24 2 20 22 1 20 25 2 21 26 2 23 25 1 27 23 -1 24 26 1', 'C22H26O5', 370.232, 'C', 'np02_1754_4', 4462, '', '', '1', 47, NULL, NULL),
(17757, 'Glyasperin H', '[(R)-3-[3,4-Dihydro-8,8-dimethyl-2H,8H-\0b\0e\0n\0z\0o\0[\01\0,\02\0-\0b\0:\03\0,\04\0-\0b 2\0]\0d\0i\0p\0y\0r\0a\0n\0-\03\0-\0y\0l\0]\0-\02\0,\06\0-\0d\0i\0m\0e\0t\0h\0o\0x\0y\0p\0h\0e\0n\0o\0l\0]', 'Flavonoids', 'Isoflavonoids', 'Isoflavanes', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([C@@H:3]3[CH2:2]O[c:9]2[c:10]([cH:5][cH:6][c:7]1O[C@@:202]([CH3:206])([CH3:205])[CH:203]=[CH:204][c:8]12)[CH2:4]3)[c:102](O[CH3:102001])[c:103]4O', 'COc4ccc([C@@H]3COc2c(ccc1O[C@@](C)(C)C=Cc12)C3)c(OC)c4O', '[CH3:56]O[c:147]4[cH:107][cH:117][c:128]([C@@H:32]3[CH2:71]O[c:150]2[c:114]([cH:129][cH:109][c:152]1O[C@@:76]([CH3:28])([CH3:28])[CH:129]=[CH:117][c:110]12)[CH2:32]3)[c:145](O[CH3:61])[c:139]4O', '27 30 C:104001 23.38 -15.96 C:102001 22.12 -9.58 C:206 11.17 -8.52 C:205 12.17 -6.84 O 23.38 -11.66 C:204 14.92 -8.18 C:203 13.68 -7.48 C:5 14.92 -12.39 C:6 13.68 -11.70 C:105 20.95 -14.52 C:106 19.75 -13.77 C:2 18.56 -10.29 C:4 17.34 -12.39 O 23.38 -14.56 O 20.95 -10.29 O 17.34 -9.58 O 12.51 -9.58 C:103 22.17 -12.39 C:10 16.12 -11.70 C:8 14.92 -9.58 C:104 22.17 -13.83 C:7 13.68 -10.29 C:101 19.75 -12.39 C:102 20.95 -11.70 C:9 16.12 -10.29 C:3 18.56 -11.70 C:202 12.51 -8.18 1 14 1 2 15 1 27 3 -2 27 4 -1 5 18 1 6 7 2 6 20 1 7 27 1 8 9 2 8 19 1 9 22 1 10 11 1 10 21 2 11 23 2 12 16 1 12 26 1 13 19 1 13 26 1 14 21 1 15 24 1 16 25 1 17 22 1 17 27 1 18 21 1 18 24 2 19 25 2 20 22 2 20 25 1 23 24 1 26 23 -1', '27 30 C 23.38 -15.96 C 22.12 -9.58 C 11.17 -8.52 C 12.17 -6.84 O 23.38 -11.66 C 14.92 -8.18 C 13.68 -7.48 C 14.92 -12.39 C 13.68 -11.70 C 20.95 -14.52 C 19.75 -13.77 C 18.56 -10.29 C 17.34 -12.39 O 23.38 -14.56 O 20.95 -10.29 O 17.34 -9.58 O 12.51 -9.58 C 22.17 -12.39 C 16.12 -11.70 C 14.92 -9.58 C 22.17 -13.83 C 13.68 -10.29 C 19.75 -12.39 C 20.95 -11.70 C 16.12 -10.29 C 18.56 -11.70 C 12.51 -8.18 1 14 1 2 15 1 27 3 -2 27 4 -1 5 18 1 6 7 2 6 20 1 7 27 1 8 9 2 8 19 1 9 22 1 10 11 1 10 21 2 11 23 2 12 16 1 12 26 1 13 19 1 13 26 1 14 21 1 15 24 1 16 25 1 17 22 1 17 27 1 18 21 1 18 24 2 19 25 2 20 22 2 20 25 1 23 24 1 26 23 -1', '27 30 C:56 23.38 -15.96 C:61 22.12 -9.58 C:28 11.17 -8.52 C:28 12.17 -6.84 O 23.38 -11.66 C:117 14.92 -8.18 C:129 13.68 -7.48 C:129 14.92 -12.39 C:109 13.68 -11.70 C:107 20.95 -14.52 C:117 19.75 -13.77 C:71 18.56 -10.29 C:32 17.34 -12.39 O 23.38 -14.56 O 20.95 -10.29 O 17.34 -9.58 O 12.51 -9.58 C:139 22.17 -12.39 C:114 16.12 -11.70 C:110 14.92 -9.58 C:147 22.17 -13.83 C:152 13.68 -10.29 C:128 19.75 -12.39 C:145 20.95 -11.70 C:150 16.12 -10.29 C:32 18.56 -11.70 C:76 12.51 -8.18 1 14 1 2 15 1 27 3 -2 27 4 -1 5 18 1 6 7 2 6 20 1 7 27 1 8 9 2 8 19 1 9 22 1 10 11 1 10 21 2 11 23 2 12 16 1 12 26 1 13 19 1 13 26 1 14 21 1 15 24 1 16 25 1 17 22 1 17 27 1 18 21 1 18 24 2 19 25 2 20 22 2 20 25 1 23 24 1 26 23 -1', 'C22H24O5', 368.232, 'C', 'np02_1754_5', 4462, '', '', '1', 47, NULL, NULL),
(17758, 'Smiranicin', '[(R)-3-[3,4-Dihydro-2H-furo[2,3-h]-1-benzopyran-3-yl]-2,6-dimethoxyphenol]', 'Flavonoids', 'Isoflavonoids', 'Isoflavanes', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([C@@H:3]3[CH2:2]O[c:9]1[c:10]([cH:5][cH:6][c:7]2o[cH:202][cH:201][c:8]12)[CH2:4]3)[c:102](O[CH3:102001])[c:103]4O', 'COc4ccc([C@@H]3COc1c(ccc2occc12)C3)c(OC)c4O', '[CH3:56]O[c:147]4[cH:107][cH:117][c:128]([C@@H:32]3[CH2:71]O[c:148]1[c:115]([cH:126][cH:104][c:155]2o[cH:144][cH:104][c:117]12)[CH2:32]3)[c:145](O[CH3:61])[c:139]4O', '24 27 C:104001 22.58 -15.36 C:102001 21.33 -8.98 O 22.58 -11.06 C:202 12.47 -7.48 C:105 20.17 -13.92 C:106 18.98 -13.17 C:5 14.15 -11.79 C:201 13.85 -7.62 C:6 12.91 -11.10 C:2 17.79 -9.69 C:4 16.57 -11.79 O 22.58 -13.96 O 20.14 -9.69 O 16.57 -8.98 O 11.90 -8.74 C:10 15.35 -11.10 C:103 21.38 -11.79 C:104 21.38 -13.23 C:101 18.98 -11.79 C:102 20.17 -11.10 C:9 15.35 -9.69 C:7 12.91 -9.69 C:8 14.15 -8.98 C:3 17.79 -11.10 1 12 1 2 13 1 3 17 1 4 8 2 4 15 1 5 6 1 5 18 2 6 19 2 7 9 2 7 16 1 8 23 1 9 22 1 10 14 1 10 24 1 11 16 1 11 24 1 12 18 1 13 20 1 14 21 1 15 22 1 16 21 2 17 18 1 17 20 2 19 20 1 24 19 -1 21 23 1 22 23 2', '24 27 C 22.58 -15.36 C 21.33 -8.98 O 22.58 -11.06 C 12.47 -7.48 C 20.17 -13.92 C 18.98 -13.17 C 14.15 -11.79 C 13.85 -7.62 C 12.91 -11.10 C 17.79 -9.69 C 16.57 -11.79 O 22.58 -13.96 O 20.14 -9.69 O 16.57 -8.98 O 11.90 -8.74 C 15.35 -11.10 C 21.38 -11.79 C 21.38 -13.23 C 18.98 -11.79 C 20.17 -11.10 C 15.35 -9.69 C 12.91 -9.69 C 14.15 -8.98 C 17.79 -11.10 1 12 1 2 13 1 3 17 1 4 8 2 4 15 1 5 6 1 5 18 2 6 19 2 7 9 2 7 16 1 8 23 1 9 22 1 10 14 1 10 24 1 11 16 1 11 24 1 12 18 1 13 20 1 14 21 1 15 22 1 16 21 2 17 18 1 17 20 2 19 20 1 24 19 -1 21 23 1 22 23 2', '24 27 C:56 22.58 -15.36 C:61 21.33 -8.98 O 22.58 -11.06 C:144 12.47 -7.48 C:107 20.17 -13.92 C:117 18.98 -13.17 C:126 14.15 -11.79 C:104 13.85 -7.62 C:104 12.91 -11.10 C:71 17.79 -9.69 C:32 16.57 -11.79 O 22.58 -13.96 O 20.14 -9.69 O 16.57 -8.98 O 11.90 -8.74 C:115 15.35 -11.10 C:139 21.38 -11.79 C:147 21.38 -13.23 C:128 18.98 -11.79 C:145 20.17 -11.10 C:148 15.35 -9.69 C:155 12.91 -9.69 C:117 14.15 -8.98 C:32 17.79 -11.10 1 12 1 2 13 1 3 17 1 4 8 2 4 15 1 5 6 1 5 18 2 6 19 2 7 9 2 7 16 1 8 23 1 9 22 1 10 14 1 10 24 1 11 16 1 11 24 1 12 18 1 13 20 1 14 21 1 15 22 1 16 21 2 17 18 1 17 20 2 19 20 1 24 19 -1 21 23 1 22 23 2', 'C19H18O5', 326.2, 'C', 'np02_1754_6', 4462, '', '', '1', 47, NULL, NULL),
(17759, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', 'O=[C:4]3[c:10]2[cH:5][cH:6][c:7](O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O)[cH:8][c:9]2O[CH2:2][CH:3]3[c:101]4[cH:106][cH:105][c:104](O)[cH:103][cH:102]4', 'O=C3c2ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc2OCC3c4ccc(O)cc4', 'O=[C:198]3[c:118]2[cH:129][cH:116][c:165](O[C@@H:101]1O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:75]1O)[cH:105][c:155]2O[CH2:71][CH:47]3[c:129]4[cH:131][cH:116][c:159](O)[cH:116][cH:131]4', '30 33 O 17.86 -15.96 O 16.66 -8.25 O 23.90 -16.66 O 10.58 -7.56 O 13.01 -6.16 O 10.58 -10.35 C:105 21.48 -16.66 C:103 22.69 -14.57 C:6 14.23 -13.86 C:106 20.27 -15.96 C:102 21.48 -13.86 C:5 15.45 -14.57 C:8 15.45 -11.75 C:206 15.45 -7.56 C:2 19.07 -12.45 O 17.86 -11.75 O 13.01 -11.75 O 14.23 -9.65 C:4 17.86 -14.57 C:104 22.69 -15.96 C:7 14.23 -12.45 C:101 20.27 -14.57 C:9 16.66 -12.45 C:10 16.66 -13.86 C:203 11.80 -8.25 C:204 13.01 -7.56 C:202 11.80 -9.65 C:205 14.23 -8.25 C:3 19.07 -13.86 C:201 13.01 -10.35 1 19 2 2 14 1 3 20 1 25 4 -1 26 5 -2 27 6 -2 7 10 2 7 20 1 8 11 1 8 20 2 9 12 2 9 21 1 10 22 1 11 22 2 12 24 1 13 21 2 13 23 1 28 14 -1 15 16 1 15 29 1 16 23 1 17 21 1 30 17 -1 18 28 1 18 30 1 19 24 1 19 29 1 22 29 1 23 24 2 25 26 1 25 27 1 26 28 1 27 30 1', '30 33 O 17.86 -15.96 O 16.66 -8.25 O 23.90 -16.66 O 10.58 -7.56 O 13.01 -6.16 O 10.58 -10.35 C 21.48 -16.66 C 22.69 -14.57 C 14.23 -13.86 C 20.27 -15.96 C 21.48 -13.86 C 15.45 -14.57 C 15.45 -11.75 C 15.45 -7.56 C 19.07 -12.45 O 17.86 -11.75 O 13.01 -11.75 O 14.23 -9.65 C 17.86 -14.57 C 22.69 -15.96 C 14.23 -12.45 C 20.27 -14.57 C 16.66 -12.45 C 16.66 -13.86 C 11.80 -8.25 C 13.01 -7.56 C 11.80 -9.65 C 14.23 -8.25 C 19.07 -13.86 C 13.01 -10.35 1 19 2 2 14 1 3 20 1 25 4 -1 26 5 -2 27 6 -2 7 10 2 7 20 1 8 11 1 8 20 2 9 12 2 9 21 1 10 22 1 11 22 2 12 24 1 13 21 2 13 23 1 28 14 -1 15 16 1 15 29 1 16 23 1 17 21 1 30 17 -1 18 28 1 18 30 1 19 24 1 19 29 1 22 29 1 23 24 2 25 26 1 25 27 1 26 28 1 27 30 1', '30 33 O 17.86 -15.96 O 16.66 -8.25 O 23.90 -16.66 O 10.58 -7.56 O 13.01 -6.16 O 10.58 -10.35 C:116 21.48 -16.66 C:116 22.69 -14.57 C:116 14.23 -13.86 C:131 20.27 -15.96 C:131 21.48 -13.86 C:129 15.45 -14.57 C:105 15.45 -11.75 C:62 15.45 -7.56 C:71 19.07 -12.45 O 17.86 -11.75 O 13.01 -11.75 O 14.23 -9.65 C:198 17.86 -14.57 C:159 22.69 -15.96 C:165 14.23 -12.45 C:129 20.27 -14.57 C:155 16.66 -12.45 C:118 16.66 -13.86 C:78 11.80 -8.25 C:71 13.01 -7.56 C:75 11.80 -9.65 C:78 14.23 -8.25 C:47 19.07 -13.86 C:101 13.01 -10.35 1 19 2 2 14 1 3 20 1 25 4 -1 26 5 -2 27 6 -2 7 10 2 7 20 1 8 11 1 8 20 2 9 12 2 9 21 1 10 22 1 11 22 2 12 24 1 13 21 2 13 23 1 28 14 -1 15 16 1 15 29 1 16 23 1 17 21 1 30 17 -1 18 28 1 18 30 1 19 24 1 19 29 1 22 29 1 23 24 2 25 26 1 25 27 1 26 28 1 27 30 1', 'C21H22O9', 418.219, 'D', 'np02_805_1', 4463, '', '', '1', 47, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(17760, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', 'O=[C:4]3[c:10]2[c:5](O)[cH:6][c:7](O[C@@H:201]1O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O)[cH:8][c:9]2O[CH2:2][CH:3]3[c:101]4[cH:102][cH:103][c:104](O)[cH:105][cH:106]4', 'O=C3c2c(O)cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc2OCC3c4ccc(O)cc4', 'O=[C:198]3[c:103]2[c:165](O)[cH:102][c:169](O[C@@H:98]1O[C@H:78]([CH2:62]O)[C@@H:71](O)[C@H:78](O)[C@H:75]1O)[cH:96][c:165]2O[CH2:71][CH:47]3[c:129]4[cH:133][cH:118][c:159](O)[cH:118][cH:133]4', '31 34 O 17.85 -15.96 O 16.65 -8.25 O 23.89 -16.65 O 15.45 -15.96 O 10.58 -7.56 O 13.00 -6.16 O 10.58 -10.35 C:103 22.68 -14.56 C:105 21.47 -16.65 C:102 21.47 -13.85 C:106 20.26 -15.96 C:6 14.22 -13.85 C:8 15.45 -11.74 C:206 15.45 -7.56 C:2 19.06 -12.44 O 17.85 -11.74 O 13.00 -11.74 O 14.22 -9.65 C:4 17.85 -14.56 C:104 22.68 -15.96 C:5 15.45 -14.56 C:7 14.22 -12.44 C:101 20.26 -14.56 C:9 16.65 -12.44 C:10 16.65 -13.85 C:203 11.79 -8.25 C:204 13.00 -7.56 C:202 11.79 -9.65 C:205 14.22 -8.25 C:3 19.06 -13.85 C:201 13.00 -10.35 1 19 2 2 14 1 3 20 1 4 21 1 26 5 -1 27 6 -2 28 7 -2 8 10 1 8 20 2 9 11 2 9 20 1 10 23 2 11 23 1 12 21 2 12 22 1 13 22 2 13 24 1 29 14 -1 15 16 1 15 30 1 16 24 1 17 22 1 31 17 -1 18 29 1 18 31 1 19 25 1 19 30 1 21 25 1 23 30 1 24 25 2 26 27 1 26 28 1 27 29 1 28 31 1', '31 34 O 17.85 -15.96 O 16.65 -8.25 O 23.89 -16.65 O 15.45 -15.96 O 10.58 -7.56 O 13.00 -6.16 O 10.58 -10.35 C 22.68 -14.56 C 21.47 -16.65 C 21.47 -13.85 C 20.26 -15.96 C 14.22 -13.85 C 15.45 -11.74 C 15.45 -7.56 C 19.06 -12.44 O 17.85 -11.74 O 13.00 -11.74 O 14.22 -9.65 C 17.85 -14.56 C 22.68 -15.96 C 15.45 -14.56 C 14.22 -12.44 C 20.26 -14.56 C 16.65 -12.44 C 16.65 -13.85 C 11.79 -8.25 C 13.00 -7.56 C 11.79 -9.65 C 14.22 -8.25 C 19.06 -13.85 C 13.00 -10.35 1 19 2 2 14 1 3 20 1 4 21 1 26 5 -1 27 6 -2 28 7 -2 8 10 1 8 20 2 9 11 2 9 20 1 10 23 2 11 23 1 12 21 2 12 22 1 13 22 2 13 24 1 29 14 -1 15 16 1 15 30 1 16 24 1 17 22 1 31 17 -1 18 29 1 18 31 1 19 25 1 19 30 1 21 25 1 23 30 1 24 25 2 26 27 1 26 28 1 27 29 1 28 31 1', '31 34 O 17.85 -15.96 O 16.65 -8.25 O 23.89 -16.65 O 15.45 -15.96 O 10.58 -7.56 O 13.00 -6.16 O 10.58 -10.35 C:118 22.68 -14.56 C:118 21.47 -16.65 C:133 21.47 -13.85 C:133 20.26 -15.96 C:102 14.22 -13.85 C:96 15.45 -11.74 C:62 15.45 -7.56 C:71 19.06 -12.44 O 17.85 -11.74 O 13.00 -11.74 O 14.22 -9.65 C:198 17.85 -14.56 C:159 22.68 -15.96 C:165 15.45 -14.56 C:169 14.22 -12.44 C:129 20.26 -14.56 C:165 16.65 -12.44 C:103 16.65 -13.85 C:78 11.79 -8.25 C:71 13.00 -7.56 C:75 11.79 -9.65 C:78 14.22 -8.25 C:47 19.06 -13.85 C:98 13.00 -10.35 1 19 2 2 14 1 3 20 1 4 21 1 26 5 -1 27 6 -2 28 7 -2 8 10 1 8 20 2 9 11 2 9 20 1 10 23 2 11 23 1 12 21 2 12 22 1 13 22 2 13 24 1 29 14 -1 15 16 1 15 30 1 16 24 1 17 22 1 31 17 -1 18 29 1 18 31 1 19 25 1 19 30 1 21 25 1 23 30 1 24 25 2 26 27 1 26 28 1 27 29 1 28 31 1', 'C21H22O10', 434.219, 'D', 'np02_805_2', 4463, '', '', '1', 47, NULL, NULL),
(17761, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]4[cH:103][cH:102][c:101]([c:3]3[cH:2]o[c:9]2[cH:8][c:7](O[C@@H:201]1O[C@H:205]([CH2:206]O[C:206001]([CH3:206002])=O)[C@@H:204](O)[C@H:203](O)[C@H:202]1O[C:202001]([CH3:202002])=O)[cH:6][c:5](O)[c:10]2[c:4]3=O)[cH:106][cH:105]4', 'COc4ccc(c3coc2cc(O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O)cc(O)c2c3=O)cc4', '[CH3:57]O[c:161]4[cH:115][cH:131][c:123]([c:124]3[cH:153]o[c:158]2[cH:105][c:165](O[C@@H:101]1O[C@H:72]([CH2:64]O[C:173]([CH3:21])=O)[C@@H:73](O)[C@H:73](O)[C@H:78]1O[C:170]([CH3:20])=O)[cH:111][c:129](O)[c:117]2[c:177]3=O)[cH:131][cH:115]4', '38 41 C:104001 25.14 -17.38 C:206002 20.31 -7.58 C:202002 9.39 -9.68 O 19.10 -5.49 O 10.60 -7.58 O 19.10 -15.30 O 16.69 -15.30 O 14.24 -5.49 O 11.82 -6.89 C:103 23.93 -13.90 C:105 22.72 -15.98 C:102 22.72 -13.19 C:106 21.51 -15.30 C:2 20.31 -11.78 C:6 15.46 -13.19 C:8 16.69 -11.08 C:206 16.69 -6.89 O 25.14 -15.98 O 17.89 -7.58 O 11.82 -9.68 O 14.24 -11.08 O 15.46 -8.98 O 19.10 -11.08 C:206001 19.10 -6.89 C:202001 10.60 -8.98 C:104 23.93 -15.30 C:7 15.46 -11.78 C:5 16.69 -13.90 C:101 21.51 -13.90 C:3 20.31 -13.19 C:4 19.10 -13.90 C:9 17.89 -11.78 C:10 17.89 -13.19 C:205 15.46 -7.58 C:201 14.24 -9.68 C:204 14.24 -6.89 C:203 13.03 -7.58 C:202 13.03 -8.98 1 18 1 2 24 1 3 25 1 4 24 2 5 25 2 6 31 2 7 28 1 36 8 -2 37 9 -1 10 12 1 10 26 2 11 13 2 11 26 1 12 29 2 13 29 1 14 23 1 14 30 2 15 27 1 15 28 2 16 27 2 16 32 1 17 19 1 34 17 -1 18 26 1 19 24 1 20 25 1 38 20 -2 21 27 1 35 21 -1 22 34 1 22 35 1 23 32 1 28 33 1 29 30 1 30 31 1 31 33 1 32 33 2 34 36 1 35 38 1 36 37 1 37 38 1', '38 41 C 25.14 -17.38 C 20.31 -7.58 C 9.39 -9.68 O 19.10 -5.49 O 10.60 -7.58 O 19.10 -15.30 O 16.69 -15.30 O 14.24 -5.49 O 11.82 -6.89 C 23.93 -13.90 C 22.72 -15.98 C 22.72 -13.19 C 21.51 -15.30 C 20.31 -11.78 C 15.46 -13.19 C 16.69 -11.08 C 16.69 -6.89 O 25.14 -15.98 O 17.89 -7.58 O 11.82 -9.68 O 14.24 -11.08 O 15.46 -8.98 O 19.10 -11.08 C 19.10 -6.89 C 10.60 -8.98 C 23.93 -15.30 C 15.46 -11.78 C 16.69 -13.90 C 21.51 -13.90 C 20.31 -13.19 C 19.10 -13.90 C 17.89 -11.78 C 17.89 -13.19 C 15.46 -7.58 C 14.24 -9.68 C 14.24 -6.89 C 13.03 -7.58 C 13.03 -8.98 1 18 1 2 24 1 3 25 1 4 24 2 5 25 2 6 31 2 7 28 1 36 8 -2 37 9 -1 10 12 1 10 26 2 11 13 2 11 26 1 12 29 2 13 29 1 14 23 1 14 30 2 15 27 1 15 28 2 16 27 2 16 32 1 17 19 1 34 17 -1 18 26 1 19 24 1 20 25 1 38 20 -2 21 27 1 35 21 -1 22 34 1 22 35 1 23 32 1 28 33 1 29 30 1 30 31 1 31 33 1 32 33 2 34 36 1 35 38 1 36 37 1 37 38 1', '38 41 C:57 25.14 -17.38 C:21 20.31 -7.58 C:20 9.39 -9.68 O 19.10 -5.49 O 10.60 -7.58 O 19.10 -15.30 O 16.69 -15.30 O 14.24 -5.49 O 11.82 -6.89 C:115 23.93 -13.90 C:115 22.72 -15.98 C:131 22.72 -13.19 C:131 21.51 -15.30 C:153 20.31 -11.78 C:111 15.46 -13.19 C:105 16.69 -11.08 C:64 16.69 -6.89 O 25.14 -15.98 O 17.89 -7.58 O 11.82 -9.68 O 14.24 -11.08 O 15.46 -8.98 O 19.10 -11.08 C:173 19.10 -6.89 C:170 10.60 -8.98 C:161 23.93 -15.30 C:165 15.46 -11.78 C:129 16.69 -13.90 C:123 21.51 -13.90 C:124 20.31 -13.19 C:177 19.10 -13.90 C:158 17.89 -11.78 C:117 17.89 -13.19 C:72 15.46 -7.58 C:101 14.24 -9.68 C:73 14.24 -6.89 C:73 13.03 -7.58 C:78 13.03 -8.98 1 18 1 2 24 1 3 25 1 4 24 2 5 25 2 6 31 2 7 28 1 36 8 -2 37 9 -1 10 12 1 10 26 2 11 13 2 11 26 1 12 29 2 13 29 1 14 23 1 14 30 2 15 27 1 15 28 2 16 27 2 16 32 1 17 19 1 34 17 -1 18 26 1 19 24 1 20 25 1 38 20 -2 21 27 1 35 21 -1 22 34 1 22 35 1 23 32 1 28 33 1 29 30 1 30 31 1 31 33 1 32 33 2 34 36 1 35 38 1 36 37 1 37 38 1', 'C26H26O12', 530.271, 'D', 'np02_805_3', 4463, '', '', '1', 47, NULL, NULL),
(17762, 'Derrisin', '', 'Flavonoids', 'Rotenoids', '', '[H][C@@:6001]25[CH2:6]O[c:4001]1[cH:4][c:3](O[CH3:3001])[c:2](O[CH3:2001])[cH:1][c:1001]1[C@:12001]2([H])[C:12](=O)[c:11001]4[cH:11][cH:10][c:9]3O[C@@:103]([CH3:104])([CH3:105])[C@H:102](O)[C@@H:101](O)[c:8]3[c:7001]4O5', '[H][C@@]25COc1cc(OC)c(OC)cc1[C@]2([H])C(=O)c4ccc3O[C@@](C)(C)[C@H](O)[C@@H](O)c3c4O5', '[H][C@@:74]25[CH2:67]O[c:149]1[cH:113][c:151](O[CH3:56])[c:145](O[CH3:57])[cH:113][c:106]1[C@:45]2([H])[C:190](=O)[c:113]4[cH:129][cH:102][c:160]3O[C@@:80]([CH3:25])([CH3:23])[C@H:74](O)[C@@H:66](O)[c:113]3[c:163]4O5', '33 37 H 17.96 -13.50 H 17.96 -10.04 C:3001 24.07 -8.92 C:2001 21.65 -6.12 C:104 10.40 -14.26 C:105 11.41 -16.00 O 16.73 -8.92 O 15.47 -15.29 O 13.00 -16.73 C:10 13.00 -11.06 C:11 14.25 -10.35 C:4 21.65 -10.35 C:1 19.17 -8.92 C:6 19.17 -13.20 O 22.86 -8.21 O 20.38 -6.81 O 20.38 -12.49 O 11.78 -13.20 O 16.73 -13.20 C:12 16.73 -10.35 C:3 21.65 -8.92 C:2 20.38 -8.21 C:4001 20.38 -11.06 C:9 13.00 -12.49 C:11001 15.47 -11.06 C:1001 19.17 -10.35 C:7001 15.47 -12.49 C:8 14.25 -13.20 C:101 14.25 -14.61 C:102 13.01 -15.33 C:103 11.78 -14.61 C:6001 17.96 -12.49 C:12001 17.96 -11.06 32 1 -2 33 2 -2 3 15 1 4 16 1 31 5 -1 31 6 -2 7 20 2 29 8 -2 30 9 -1 10 11 2 10 24 1 11 25 1 12 21 2 12 23 1 13 22 2 13 26 1 14 17 1 14 32 1 15 21 1 16 22 1 17 23 1 18 24 1 18 31 1 19 27 1 19 32 1 20 25 1 20 33 1 21 22 1 23 26 2 24 28 2 25 27 2 26 33 1 27 28 1 28 29 1 29 30 1 30 31 1 32 33 1', '33 37 H 17.96 -13.50 H 17.96 -10.04 C 24.07 -8.92 C 21.65 -6.12 C 10.40 -14.26 C 11.41 -16.00 O 16.73 -8.92 O 15.47 -15.29 O 13.00 -16.73 C 13.00 -11.06 C 14.25 -10.35 C 21.65 -10.35 C 19.17 -8.92 C 19.17 -13.20 O 22.86 -8.21 O 20.38 -6.81 O 20.38 -12.49 O 11.78 -13.20 O 16.73 -13.20 C 16.73 -10.35 C 21.65 -8.92 C 20.38 -8.21 C 20.38 -11.06 C 13.00 -12.49 C 15.47 -11.06 C 19.17 -10.35 C 15.47 -12.49 C 14.25 -13.20 C 14.25 -14.61 C 13.01 -15.33 C 11.78 -14.61 C 17.96 -12.49 C 17.96 -11.06 32 1 -2 33 2 -2 3 15 1 4 16 1 31 5 -1 31 6 -2 7 20 2 29 8 -2 30 9 -1 10 11 2 10 24 1 11 25 1 12 21 2 12 23 1 13 22 2 13 26 1 14 17 1 14 32 1 15 21 1 16 22 1 17 23 1 18 24 1 18 31 1 19 27 1 19 32 1 20 25 1 20 33 1 21 22 1 23 26 2 24 28 2 25 27 2 26 33 1 27 28 1 28 29 1 29 30 1 30 31 1 32 33 1', '33 37 H 17.96 -13.50 H 17.96 -10.04 C:56 24.07 -8.92 C:57 21.65 -6.12 C:25 10.40 -14.26 C:23 11.41 -16.00 O 16.73 -8.92 O 15.47 -15.29 O 13.00 -16.73 C:102 13.00 -11.06 C:129 14.25 -10.35 C:113 21.65 -10.35 C:113 19.17 -8.92 C:67 19.17 -13.20 O 22.86 -8.21 O 20.38 -6.81 O 20.38 -12.49 O 11.78 -13.20 O 16.73 -13.20 C:190 16.73 -10.35 C:151 21.65 -8.92 C:145 20.38 -8.21 C:149 20.38 -11.06 C:160 13.00 -12.49 C:113 15.47 -11.06 C:106 19.17 -10.35 C:163 15.47 -12.49 C:113 14.25 -13.20 C:66 14.25 -14.61 C:74 13.01 -15.33 C:80 11.78 -14.61 C:74 17.96 -12.49 C:45 17.96 -11.06 32 1 -2 33 2 -2 3 15 1 4 16 1 31 5 -1 31 6 -2 7 20 2 29 8 -2 30 9 -1 10 11 2 10 24 1 11 25 1 12 21 2 12 23 1 13 22 2 13 26 1 14 17 1 14 32 1 15 21 1 16 22 1 17 23 1 18 24 1 18 31 1 19 27 1 19 32 1 20 25 1 20 33 1 21 22 1 23 26 2 24 28 2 25 27 2 26 33 1 27 28 1 28 29 1 29 30 1 30 31 1 32 33 1', 'C23H24O8', 428.257, 'A', 'np02_611_1', 4464, '', '', '1', 47, NULL, NULL),
(17763, 'Vogelin D', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([C@@H:3]2[CH2:2]O[c:9]1[cH:8][c:7](O)[c:6]([CH2:201][CH:202]=[C:203]([CH3:205])[CH3:204])[c:5](O)[c:10]1[C:4]2=O)[cH:102][c:103]3[CH2:301][CH:302]=[C:303]([CH3:304])[CH3:305]', 'COc3ccc([C@@H]2COc1cc(O)c(CC=C(C)C)c(O)c1C2=O)cc3CC=C(C)C', '[CH3:55]O[c:157]3[cH:110][cH:130][c:127]([C@@H:51]2[CH2:71]O[c:158]1[cH:95][c:163](O)[c:106]([CH2:21][CH:121]=[C:133]([CH3:26])[CH3:18])[c:161](O)[c:102]1[C:196]2=O)[cH:127][c:131]3[CH2:28][CH:122]=[C:136]([CH3:18])[CH3:26]', '31 33 C:104001 22.70 -14.59 C:304 25.11 -8.99 C:305 26.32 -11.09 C:205 8.14 -10.39 C:204 9.34 -12.49 O 16.65 -12.49 O 11.78 -8.29 O 14.25 -12.49 C:302 23.90 -11.09 C:202 10.56 -10.39 C:106 19.08 -12.49 C:105 20.27 -13.19 C:8 14.21 -8.29 C:102 20.27 -10.39 C:301 22.70 -10.39 C:201 11.78 -11.09 C:2 17.87 -8.99 O 22.70 -13.19 O 16.65 -8.29 C:303 25.11 -10.39 C:203 9.34 -11.09 C:4 16.65 -11.09 C:7 13.00 -8.99 C:5 14.21 -11.09 C:103 21.48 -11.09 C:101 19.08 -11.09 C:104 21.48 -12.49 C:9 15.44 -8.99 C:6 13.00 -10.39 C:10 15.44 -10.39 C:3 17.87 -10.39 1 18 1 2 20 1 3 20 1 4 21 1 5 21 1 6 22 2 7 23 1 8 24 1 9 15 1 9 20 2 10 16 1 10 21 2 11 12 1 11 26 2 12 27 2 13 23 2 13 28 1 14 25 2 14 26 1 15 25 1 16 29 1 17 19 1 17 31 1 18 27 1 19 28 1 22 30 1 22 31 1 23 29 1 24 29 2 24 30 1 25 27 1 31 26 -1 28 30 2', '31 33 C 22.70 -14.59 C 25.11 -8.99 C 26.32 -11.09 C 8.14 -10.39 C 9.34 -12.49 O 16.65 -12.49 O 11.78 -8.29 O 14.25 -12.49 C 23.90 -11.09 C 10.56 -10.39 C 19.08 -12.49 C 20.27 -13.19 C 14.21 -8.29 C 20.27 -10.39 C 22.70 -10.39 C 11.78 -11.09 C 17.87 -8.99 O 22.70 -13.19 O 16.65 -8.29 C 25.11 -10.39 C 9.34 -11.09 C 16.65 -11.09 C 13.00 -8.99 C 14.21 -11.09 C 21.48 -11.09 C 19.08 -11.09 C 21.48 -12.49 C 15.44 -8.99 C 13.00 -10.39 C 15.44 -10.39 C 17.87 -10.39 1 18 1 2 20 1 3 20 1 4 21 1 5 21 1 6 22 2 7 23 1 8 24 1 9 15 1 9 20 2 10 16 1 10 21 2 11 12 1 11 26 2 12 27 2 13 23 2 13 28 1 14 25 2 14 26 1 15 25 1 16 29 1 17 19 1 17 31 1 18 27 1 19 28 1 22 30 1 22 31 1 23 29 1 24 29 2 24 30 1 25 27 1 31 26 -1 28 30 2', '31 33 C:55 22.70 -14.59 C:18 25.11 -8.99 C:26 26.32 -11.09 C:26 8.14 -10.39 C:18 9.34 -12.49 O 16.65 -12.49 O 11.78 -8.29 O 14.25 -12.49 C:122 23.90 -11.09 C:121 10.56 -10.39 C:130 19.08 -12.49 C:110 20.27 -13.19 C:95 14.21 -8.29 C:127 20.27 -10.39 C:28 22.70 -10.39 C:21 11.78 -11.09 C:71 17.87 -8.99 O 22.70 -13.19 O 16.65 -8.29 C:136 25.11 -10.39 C:133 9.34 -11.09 C:196 16.65 -11.09 C:163 13.00 -8.99 C:161 14.21 -11.09 C:131 21.48 -11.09 C:127 19.08 -11.09 C:157 21.48 -12.49 C:158 15.44 -8.99 C:106 13.00 -10.39 C:102 15.44 -10.39 C:51 17.87 -10.39 1 18 1 2 20 1 3 20 1 4 21 1 5 21 1 6 22 2 7 23 1 8 24 1 9 15 1 9 20 2 10 16 1 10 21 2 11 12 1 11 26 2 12 27 2 13 23 2 13 28 1 14 25 2 14 26 1 15 25 1 16 29 1 17 19 1 17 31 1 18 27 1 19 28 1 22 30 1 22 31 1 23 29 1 24 29 2 24 30 1 25 27 1 31 26 -1 28 30 2', 'C26H30O5', 422.275, 'C', 'np02_403_1', 4465, '', '', '1', 47, NULL, NULL),
(17764, 'Vogelin E', '', 'flavonoids', 'isoflavonoids', 'isoflavones', '[CH3:204][C:203](=[CH:202][CH2:201][c:103]3[cH:102][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[c:4]2=O)[cH:106][cH:105][c:104]3O)[CH2:205]O', 'CC(=CCc3cc(c2coc1cc(O)cc(O)c1c2=O)ccc3O)CO', '[CH3:19][C:140](=[CH:130][CH2:32][c:127]3[cH:136][c:124]([c:125]2[cH:154]o[c:164]1[cH:105][c:168](O)[cH:95][c:166](O)[c:109]1[c:180]2=O)[cH:133][cH:121][c:160]3O)[CH2:72]O', '26 28 C:204 23.32 -9.66 O 14.86 -13.16 O 24.53 -13.16 O 9.99 -8.96 O 20.91 -13.86 O 12.43 -13.16 C:202 22.11 -11.76 C:105 18.48 -13.86 C:106 17.29 -13.16 C:2 16.08 -9.66 C:6 11.21 -11.06 C:102 18.48 -11.06 C:8 12.43 -8.96 C:205 24.53 -11.76 C:201 20.91 -11.06 O 14.86 -8.96 C:203 23.32 -11.06 C:7 11.21 -9.66 C:104 19.69 -13.16 C:5 12.43 -11.76 C:101 17.29 -11.76 C:103 19.69 -11.76 C:3 16.08 -11.06 C:4 14.86 -11.76 C:9 13.65 -9.66 C:10 13.65 -11.06 1 17 1 2 24 2 3 14 1 4 18 1 5 19 1 6 20 1 7 15 1 7 17 2 8 9 1 8 19 2 9 21 2 10 16 1 10 23 2 11 18 1 11 20 2 12 21 1 12 22 2 13 18 2 13 25 1 14 17 1 15 22 1 16 25 1 19 22 1 20 26 1 21 23 1 23 24 1 24 26 1 25 26 2', '26 28 C 23.32 -9.66 O 14.86 -13.16 O 24.53 -13.16 O 9.99 -8.96 O 20.91 -13.86 O 12.43 -13.16 C 22.11 -11.76 C 18.48 -13.86 C 17.29 -13.16 C 16.08 -9.66 C 11.21 -11.06 C 18.48 -11.06 C 12.43 -8.96 C 24.53 -11.76 C 20.91 -11.06 O 14.86 -8.96 C 23.32 -11.06 C 11.21 -9.66 C 19.69 -13.16 C 12.43 -11.76 C 17.29 -11.76 C 19.69 -11.76 C 16.08 -11.06 C 14.86 -11.76 C 13.65 -9.66 C 13.65 -11.06 1 17 1 2 24 2 3 14 1 4 18 1 5 19 1 6 20 1 7 15 1 7 17 2 8 9 1 8 19 2 9 21 2 10 16 1 10 23 2 11 18 1 11 20 2 12 21 1 12 22 2 13 18 2 13 25 1 14 17 1 15 22 1 16 25 1 19 22 1 20 26 1 21 23 1 23 24 1 24 26 1 25 26 2', '26 28 C:19 23.32 -9.66 O 14.86 -13.16 O 24.53 -13.16 O 9.99 -8.96 O 20.91 -13.86 O 12.43 -13.16 C:130 22.11 -11.76 C:121 18.48 -13.86 C:133 17.29 -13.16 C:154 16.08 -9.66 C:95 11.21 -11.06 C:136 18.48 -11.06 C:105 12.43 -8.96 C:72 24.53 -11.76 C:32 20.91 -11.06 O 14.86 -8.96 C:140 23.32 -11.06 C:168 11.21 -9.66 C:160 19.69 -13.16 C:166 12.43 -11.76 C:124 17.29 -11.76 C:127 19.69 -11.76 C:125 16.08 -11.06 C:180 14.86 -11.76 C:164 13.65 -9.66 C:109 13.65 -11.06 1 17 1 2 24 2 3 14 1 4 18 1 5 19 1 6 20 1 7 15 1 7 17 2 8 9 1 8 19 2 9 21 2 10 16 1 10 23 2 11 18 1 11 20 2 12 21 1 12 22 2 13 18 2 13 25 1 14 17 1 15 22 1 16 25 1 19 22 1 20 26 1 21 23 1 23 24 1 24 26 1 25 26 2', 'C20H18O6', 354.21, 'M', 'np02_403_2', 4465, '', '', '1', 47, NULL, NULL),
(17765, 'Vogelin F', '', 'flavonoids', 'isoflavonoids', 'isoflavones', '[CH3:102001]O[c:102]1[cH:103][c:104](O)[c:105]([CH2:201][CH:202]=[C:203]([CH3:205])[CH3:204])[cH:106][c:101]1[c:3]3[cH:2]o[c:9]2[cH:8][c:7](O)[cH:6][c:5](O)[c:10]2[c:4]3=O', 'COc1cc(O)c(CC=C(C)C)cc1c3coc2cc(O)cc(O)c2c3=O', '[CH3:56]O[c:157]1[cH:104][c:157](O)[c:112]([CH2:26][CH:122]=[C:132]([CH3:26])[CH3:18])[cH:130][c:120]1[c:122]3[cH:153]o[c:160]2[cH:105][c:163](O)[cH:96][c:162](O)[c:103]2[c:184]3=O', '27 29 C:102001 21.45 -6.89 C:205 17.82 -15.97 C:204 20.25 -15.97 O 16.65 -11.09 O 11.78 -6.89 O 22.70 -11.79 O 14.22 -11.09 C:202 19.03 -13.87 C:2 17.87 -7.59 C:6 13.00 -8.99 C:103 21.48 -9.69 C:106 19.08 -11.09 C:8 14.22 -6.89 C:201 20.25 -13.19 O 20.25 -7.59 O 16.65 -6.89 C:203 19.03 -15.27 C:7 13.00 -7.59 C:104 21.48 -11.09 C:5 14.22 -9.69 C:105 20.25 -11.79 C:102 20.25 -8.99 C:101 19.08 -9.69 C:3 17.87 -8.99 C:4 16.65 -9.69 C:9 15.44 -7.59 C:10 15.44 -8.99 1 15 1 2 17 1 3 17 1 4 25 2 5 18 1 6 19 1 7 20 1 8 14 1 8 17 2 9 16 1 9 24 2 10 18 1 10 20 2 11 19 1 11 22 2 12 21 1 12 23 2 13 18 2 13 26 1 14 21 1 15 22 1 16 26 1 19 21 2 20 27 1 22 23 1 23 24 1 24 25 1 25 27 1 26 27 2', '27 29 C 21.45 -6.89 C 17.82 -15.97 C 20.25 -15.97 O 16.65 -11.09 O 11.78 -6.89 O 22.70 -11.79 O 14.22 -11.09 C 19.03 -13.87 C 17.87 -7.59 C 13.00 -8.99 C 21.48 -9.69 C 19.08 -11.09 C 14.22 -6.89 C 20.25 -13.19 O 20.25 -7.59 O 16.65 -6.89 C 19.03 -15.27 C 13.00 -7.59 C 21.48 -11.09 C 14.22 -9.69 C 20.25 -11.79 C 20.25 -8.99 C 19.08 -9.69 C 17.87 -8.99 C 16.65 -9.69 C 15.44 -7.59 C 15.44 -8.99 1 15 1 2 17 1 3 17 1 4 25 2 5 18 1 6 19 1 7 20 1 8 14 1 8 17 2 9 16 1 9 24 2 10 18 1 10 20 2 11 19 1 11 22 2 12 21 1 12 23 2 13 18 2 13 26 1 14 21 1 15 22 1 16 26 1 19 21 2 20 27 1 22 23 1 23 24 1 24 25 1 25 27 1 26 27 2', '27 29 C:56 21.45 -6.89 C:26 17.82 -15.97 C:18 20.25 -15.97 O 16.65 -11.09 O 11.78 -6.89 O 22.70 -11.79 O 14.22 -11.09 C:122 19.03 -13.87 C:153 17.87 -7.59 C:96 13.00 -8.99 C:104 21.48 -9.69 C:130 19.08 -11.09 C:105 14.22 -6.89 C:26 20.25 -13.19 O 20.25 -7.59 O 16.65 -6.89 C:132 19.03 -15.27 C:163 13.00 -7.59 C:157 21.48 -11.09 C:162 14.22 -9.69 C:112 20.25 -11.79 C:157 20.25 -8.99 C:120 19.08 -9.69 C:122 17.87 -8.99 C:184 16.65 -9.69 C:160 15.44 -7.59 C:103 15.44 -8.99 1 15 1 2 17 1 3 17 1 4 25 2 5 18 1 6 19 1 7 20 1 8 14 1 8 17 2 9 16 1 9 24 2 10 18 1 10 20 2 11 19 1 11 22 2 12 21 1 12 23 2 13 18 2 13 26 1 14 21 1 15 22 1 16 26 1 19 21 2 20 27 1 22 23 1 23 24 1 24 25 1 25 27 1 26 27 2', 'C21H20O6', 368.221, 'C', 'np02_403_3', 4465, '', '', '1', 47, NULL, NULL),
(17766, 'Vogelin G', '', 'flavonoids', 'isoflavonoids', 'isoflavones', '[CH3:205][C:203]([CH3:204])=[CH:202][CH2:201][c:105]3[cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[c:4]2=O)[cH:102][c:103]4[CH2:301][CH:302](O)[C:303]([CH3:304])([CH3:305])O[c:104]34', 'CC(C)=CCc3cc(c2coc1cc(O)cc(O)c1c2=O)cc4CC(O)C(C)(C)Oc34', '[CH3:26][C:132]([CH3:18])=[CH:121][CH2:28][c:118]3[cH:129][c:124]([c:122]2[cH:154]o[c:159]1[cH:100][c:164](O)[cH:95][c:164](O)[c:105]1[c:182]2=O)[cH:130][c:106]4[CH2:40][CH:72](O)[C:80]([CH3:19])([CH3:26])O[c:156]34', '31 34 C:205 16.53 -15.97 C:204 18.96 -15.97 C:304 23.97 -10.73 C:305 22.98 -12.44 O 15.36 -11.09 O 10.49 -6.89 O 12.93 -11.09 O 23.83 -8.99 C:202 17.74 -13.87 C:2 16.58 -7.59 C:6 11.71 -8.99 C:106 17.79 -11.09 C:102 18.96 -8.99 C:8 12.93 -6.89 C:201 18.96 -13.19 C:301 21.41 -8.99 O 21.41 -11.79 O 15.36 -6.89 C:203 17.74 -15.27 C:7 11.71 -7.59 C:5 12.93 -9.69 C:101 17.79 -9.69 C:105 18.96 -11.79 C:103 20.19 -9.69 C:3 16.58 -8.99 C:104 20.19 -11.09 C:4 15.36 -9.69 C:9 14.15 -7.59 C:10 14.15 -8.99 C:302 22.62 -9.69 C:303 22.62 -11.09 1 19 1 2 19 1 3 31 1 4 31 1 5 27 2 6 20 1 7 21 1 8 30 1 9 15 1 9 19 2 10 18 1 10 25 2 11 20 1 11 21 2 12 22 2 12 23 1 13 22 1 13 24 2 14 20 2 14 28 1 15 23 1 16 24 1 16 30 1 17 26 1 17 31 1 18 28 1 21 29 1 22 25 1 23 26 2 24 26 1 25 27 1 27 29 1 28 29 2 30 31 1', '31 34 C 16.53 -15.97 C 18.96 -15.97 C 23.97 -10.73 C 22.98 -12.44 O 15.36 -11.09 O 10.49 -6.89 O 12.93 -11.09 O 23.83 -8.99 C 17.74 -13.87 C 16.58 -7.59 C 11.71 -8.99 C 17.79 -11.09 C 18.96 -8.99 C 12.93 -6.89 C 18.96 -13.19 C 21.41 -8.99 O 21.41 -11.79 O 15.36 -6.89 C 17.74 -15.27 C 11.71 -7.59 C 12.93 -9.69 C 17.79 -9.69 C 18.96 -11.79 C 20.19 -9.69 C 16.58 -8.99 C 20.19 -11.09 C 15.36 -9.69 C 14.15 -7.59 C 14.15 -8.99 C 22.62 -9.69 C 22.62 -11.09 1 19 1 2 19 1 3 31 1 4 31 1 5 27 2 6 20 1 7 21 1 8 30 1 9 15 1 9 19 2 10 18 1 10 25 2 11 20 1 11 21 2 12 22 2 12 23 1 13 22 1 13 24 2 14 20 2 14 28 1 15 23 1 16 24 1 16 30 1 17 26 1 17 31 1 18 28 1 21 29 1 22 25 1 23 26 2 24 26 1 25 27 1 27 29 1 28 29 2 30 31 1', '31 34 C:26 16.53 -15.97 C:18 18.96 -15.97 C:19 23.97 -10.73 C:26 22.98 -12.44 O 15.36 -11.09 O 10.49 -6.89 O 12.93 -11.09 O 23.83 -8.99 C:121 17.74 -13.87 C:154 16.58 -7.59 C:95 11.71 -8.99 C:129 17.79 -11.09 C:130 18.96 -8.99 C:100 12.93 -6.89 C:28 18.96 -13.19 C:40 21.41 -8.99 O 21.41 -11.79 O 15.36 -6.89 C:132 17.74 -15.27 C:164 11.71 -7.59 C:164 12.93 -9.69 C:124 17.79 -9.69 C:118 18.96 -11.79 C:106 20.19 -9.69 C:122 16.58 -8.99 C:156 20.19 -11.09 C:182 15.36 -9.69 C:159 14.15 -7.59 C:105 14.15 -8.99 C:72 22.62 -9.69 C:80 22.62 -11.09 1 19 1 2 19 1 3 31 1 4 31 1 5 27 2 6 20 1 7 21 1 8 30 1 9 15 1 9 19 2 10 18 1 10 25 2 11 20 1 11 21 2 12 22 2 12 23 1 13 22 1 13 24 2 14 20 2 14 28 1 15 23 1 16 24 1 16 30 1 17 26 1 17 31 1 18 28 1 21 29 1 22 25 1 23 26 2 24 26 1 25 27 1 27 29 1 28 29 2 30 31 1', 'C25H26O6', 422.264, 'C', 'np02_403_4', 4465, '', '', '1', 47, NULL, NULL),
(17767, 'Ulexin C', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:305][C:303]5([CH3:304])[CH:302]=[CH:301][c:103]4[cH:102][c:101]([c:3]3[cH:2]o[c:9]2[cH:8][c:7]1o[c:202]([C:204]([CH3:205])([CH3:206])O)[cH:203][c:6]1[c:5](O)[c:10]2[c:4]3=O)[cH:106][cH:105][c:104]4O5', 'CC5(C)C=Cc4cc(c3coc2cc1oc(C(C)(C)O)cc1c(O)c2c3=O)ccc4O5', '[CH3:25][C:77]5([CH3:25])[CH:131]=[CH:122][c:122]4[cH:127][c:123]([c:123]3[cH:154]o[c:154]2[cH:91][c:159]1o[c:163]([C:69]([CH3:29])([CH3:29])O)[cH:98][c:114]1[c:156](O)[c:107]2[c:183]3=O)[cH:130][cH:117][c:153]4O5', '31 35 C:305 24.85 -14.20 C:304 25.84 -12.49 C:205 9.33 -8.84 C:206 9.33 -11.26 O 17.21 -12.85 O 14.78 -12.85 O 8.63 -10.05 C:301 23.29 -10.75 C:302 24.49 -11.45 C:106 19.66 -12.85 C:105 20.86 -13.56 C:2 18.46 -9.35 C:102 20.86 -10.75 C:203 12.26 -11.18 C:8 14.78 -8.65 O 23.29 -13.56 O 17.21 -8.65 O 12.26 -8.92 C:103 22.07 -11.45 C:101 19.66 -11.45 C:104 22.07 -12.85 C:5 14.78 -11.45 C:3 18.46 -10.75 C:202 11.43 -10.05 C:4 17.21 -11.45 C:7 13.59 -9.35 C:9 16.03 -9.35 C:6 13.59 -10.75 C:10 16.03 -10.75 C:303 24.49 -12.85 C:204 10.03 -10.05 1 30 1 2 30 1 3 31 1 4 31 1 5 25 2 6 22 1 7 31 1 8 9 2 8 19 1 9 30 1 10 11 1 10 20 2 11 21 2 12 17 1 12 23 2 13 19 2 13 20 1 14 24 2 14 28 1 15 26 2 15 27 1 16 21 1 16 30 1 17 27 1 18 24 1 18 26 1 19 21 1 20 23 1 22 28 2 22 29 1 23 25 1 24 31 1 25 29 1 26 28 1 27 29 2', '31 35 C 24.85 -14.20 C 25.84 -12.49 C 9.33 -8.84 C 9.33 -11.26 O 17.21 -12.85 O 14.78 -12.85 O 8.63 -10.05 C 23.29 -10.75 C 24.49 -11.45 C 19.66 -12.85 C 20.86 -13.56 C 18.46 -9.35 C 20.86 -10.75 C 12.26 -11.18 C 14.78 -8.65 O 23.29 -13.56 O 17.21 -8.65 O 12.26 -8.92 C 22.07 -11.45 C 19.66 -11.45 C 22.07 -12.85 C 14.78 -11.45 C 18.46 -10.75 C 11.43 -10.05 C 17.21 -11.45 C 13.59 -9.35 C 16.03 -9.35 C 13.59 -10.75 C 16.03 -10.75 C 24.49 -12.85 C 10.03 -10.05 1 30 1 2 30 1 3 31 1 4 31 1 5 25 2 6 22 1 7 31 1 8 9 2 8 19 1 9 30 1 10 11 1 10 20 2 11 21 2 12 17 1 12 23 2 13 19 2 13 20 1 14 24 2 14 28 1 15 26 2 15 27 1 16 21 1 16 30 1 17 27 1 18 24 1 18 26 1 19 21 1 20 23 1 22 28 2 22 29 1 23 25 1 24 31 1 25 29 1 26 28 1 27 29 2', '31 35 C:25 24.85 -14.20 C:25 25.84 -12.49 C:29 9.33 -8.84 C:29 9.33 -11.26 O 17.21 -12.85 O 14.78 -12.85 O 8.63 -10.05 C:122 23.29 -10.75 C:131 24.49 -11.45 C:130 19.66 -12.85 C:117 20.86 -13.56 C:154 18.46 -9.35 C:127 20.86 -10.75 C:98 12.26 -11.18 C:91 14.78 -8.65 O 23.29 -13.56 O 17.21 -8.65 O 12.26 -8.92 C:122 22.07 -11.45 C:123 19.66 -11.45 C:153 22.07 -12.85 C:156 14.78 -11.45 C:123 18.46 -10.75 C:163 11.43 -10.05 C:183 17.21 -11.45 C:159 13.59 -9.35 C:154 16.03 -9.35 C:114 13.59 -10.75 C:107 16.03 -10.75 C:77 24.49 -12.85 C:69 10.03 -10.05 1 30 1 2 30 1 3 31 1 4 31 1 5 25 2 6 22 1 7 31 1 8 9 2 8 19 1 9 30 1 10 11 1 10 20 2 11 21 2 12 17 1 12 23 2 13 19 2 13 20 1 14 24 2 14 28 1 15 26 2 15 27 1 16 21 1 16 30 1 17 27 1 18 24 1 18 26 1 19 21 1 20 23 1 22 28 2 22 29 1 23 25 1 24 31 1 25 29 1 26 28 1 27 29 2', 'C25H22O6', 418.264, 'C', 'np02_175_1', 4466, '', '', '1', 47, NULL, NULL),
(17768, 'Ulexin D', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:304][C:303]5([CH3:305])[CH:302]=[CH:301][c:103]4[cH:102][c:101]([c:3]3[cH:2]o[c:9]2[cH:8][c:7]1O[CH:202]([C:204]([CH3:206])([CH3:205])O)[CH2:203][c:6]1[c:5](O)[c:10]2[c:4]3=O)[cH:106][cH:105][c:104]4O5', 'CC5(C)C=Cc4cc(c3coc2cc1OC(C(C)(C)O)Cc1c(O)c2c3=O)ccc4O5', '[CH3:28][C:77]5([CH3:28])[CH:131]=[CH:122][c:121]4[cH:127][c:123]([c:124]3[cH:153]o[c:158]2[cH:89][c:158]1O[CH:92]([C:72]([CH3:24])([CH3:26])O)[CH2:27][c:109]1[c:157](O)[c:107]2[c:182]3=O)[cH:130][cH:117][c:154]4O5', '31 35 C:304 25.84 -12.49 C:305 24.85 -14.20 C:206 9.33 -11.26 C:205 9.33 -8.84 O 17.21 -12.85 O 14.78 -12.85 O 8.63 -10.05 C:301 23.29 -10.75 C:302 24.49 -11.45 C:106 19.66 -12.85 C:105 20.86 -13.56 C:2 18.46 -9.35 C:102 20.86 -10.75 C:8 14.78 -8.65 C:203 12.26 -11.18 O 12.26 -8.92 O 23.29 -13.56 O 17.21 -8.65 C:103 22.07 -11.45 C:101 19.66 -11.45 C:5 14.78 -11.45 C:104 22.07 -12.85 C:7 13.59 -9.35 C:6 13.59 -10.75 C:3 18.46 -10.75 C:4 17.21 -11.45 C:9 16.03 -9.35 C:10 16.03 -10.75 C:202 11.43 -10.05 C:303 24.49 -12.85 C:204 10.03 -10.05 1 30 1 2 30 1 3 31 1 4 31 1 5 26 2 6 21 1 7 31 1 8 9 2 8 19 1 9 30 1 10 11 1 10 20 2 11 22 2 12 18 1 12 25 2 13 19 2 13 20 1 14 23 2 14 27 1 15 24 1 15 29 1 16 23 1 16 29 1 17 22 1 17 30 1 18 27 1 19 22 1 20 25 1 21 24 2 21 28 1 23 24 1 25 26 1 26 28 1 27 28 2 29 31 1', '31 35 C 25.84 -12.49 C 24.85 -14.20 C 9.33 -11.26 C 9.33 -8.84 O 17.21 -12.85 O 14.78 -12.85 O 8.63 -10.05 C 23.29 -10.75 C 24.49 -11.45 C 19.66 -12.85 C 20.86 -13.56 C 18.46 -9.35 C 20.86 -10.75 C 14.78 -8.65 C 12.26 -11.18 O 12.26 -8.92 O 23.29 -13.56 O 17.21 -8.65 C 22.07 -11.45 C 19.66 -11.45 C 14.78 -11.45 C 22.07 -12.85 C 13.59 -9.35 C 13.59 -10.75 C 18.46 -10.75 C 17.21 -11.45 C 16.03 -9.35 C 16.03 -10.75 C 11.43 -10.05 C 24.49 -12.85 C 10.03 -10.05 1 30 1 2 30 1 3 31 1 4 31 1 5 26 2 6 21 1 7 31 1 8 9 2 8 19 1 9 30 1 10 11 1 10 20 2 11 22 2 12 18 1 12 25 2 13 19 2 13 20 1 14 23 2 14 27 1 15 24 1 15 29 1 16 23 1 16 29 1 17 22 1 17 30 1 18 27 1 19 22 1 20 25 1 21 24 2 21 28 1 23 24 1 25 26 1 26 28 1 27 28 2 29 31 1', '31 35 C:28 25.84 -12.49 C:28 24.85 -14.20 C:24 9.33 -11.26 C:26 9.33 -8.84 O 17.21 -12.85 O 14.78 -12.85 O 8.63 -10.05 C:122 23.29 -10.75 C:131 24.49 -11.45 C:130 19.66 -12.85 C:117 20.86 -13.56 C:153 18.46 -9.35 C:127 20.86 -10.75 C:89 14.78 -8.65 C:27 12.26 -11.18 O 12.26 -8.92 O 23.29 -13.56 O 17.21 -8.65 C:121 22.07 -11.45 C:123 19.66 -11.45 C:157 14.78 -11.45 C:154 22.07 -12.85 C:158 13.59 -9.35 C:109 13.59 -10.75 C:124 18.46 -10.75 C:182 17.21 -11.45 C:158 16.03 -9.35 C:107 16.03 -10.75 C:92 11.43 -10.05 C:77 24.49 -12.85 C:72 10.03 -10.05 1 30 1 2 30 1 3 31 1 4 31 1 5 26 2 6 21 1 7 31 1 8 9 2 8 19 1 9 30 1 10 11 1 10 20 2 11 22 2 12 18 1 12 25 2 13 19 2 13 20 1 14 23 2 14 27 1 15 24 1 15 29 1 16 23 1 16 29 1 17 22 1 17 30 1 18 27 1 19 22 1 20 25 1 21 24 2 21 28 1 23 24 1 25 26 1 26 28 1 27 28 2 29 31 1', 'C25H24O6', 420.264, 'C', 'np02_175_2', 4466, '', '', '1', 47, NULL, NULL),
(17769, '7-O-Methylisolupalbigenin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]3[cH:6][c:5](O)[c:10]2[c:4](=O)[c:3]([c:101]1[cH:106][cH:105][c:104](O)[c:103]([CH2:301][CH:302]=[C:303]([CH3:305])[CH3:304])[cH:102]1)[cH:2]o[c:9]2[c:8]3[CH2:201][CH:202]=[C:203]([CH3:205])[CH3:204]', 'COc3cc(O)c2c(=O)c(c1ccc(O)c(CC=C(C)C)c1)coc2c3CC=C(C)C', '[CH3:56]O[c:163]3[cH:95][c:161](O)[c:108]2[c:181](=O)[c:123]([c:123]1[cH:128][cH:116][c:155](O)[c:127]([CH2:22][CH:122]=[C:132]([CH3:26])[CH3:18])[cH:131]1)[cH:153]o[c:155]2[c:107]3[CH2:30][CH:122]=[C:136]([CH3:26])[CH3:18]', '31 33 C:7001 9.97 -9.72 C:305 24.50 -13.92 C:304 23.29 -11.82 C:205 14.75 -6.87 C:204 12.33 -6.91 O 14.81 -15.32 O 20.87 -16.03 O 12.37 -15.32 C:302 22.08 -13.92 C:202 13.57 -8.99 C:105 18.43 -16.03 C:106 17.23 -15.32 C:2 16.04 -11.82 C:102 18.43 -13.22 C:6 11.18 -13.22 C:301 20.87 -13.22 C:201 12.39 -9.72 O 9.97 -11.12 O 14.81 -11.12 C:303 23.29 -13.22 C:203 13.57 -7.59 C:104 19.64 -15.32 C:5 12.39 -13.92 C:101 17.23 -13.92 C:103 19.64 -13.92 C:7 11.18 -11.82 C:3 16.04 -13.22 C:8 12.39 -11.12 C:4 14.81 -13.92 C:9 13.62 -11.82 C:10 13.62 -13.22 1 18 1 2 20 1 3 20 1 4 21 1 5 21 1 6 29 2 7 22 1 8 23 1 9 16 1 9 20 2 10 17 1 10 21 2 11 12 1 11 22 2 12 24 2 13 19 1 13 27 2 14 24 1 14 25 2 15 23 2 15 26 1 16 25 1 17 28 1 18 26 1 19 30 1 22 25 1 23 31 1 24 27 1 26 28 2 27 29 1 28 30 1 29 31 1 30 31 2', '31 33 C 9.97 -9.72 C 24.50 -13.92 C 23.29 -11.82 C 14.75 -6.87 C 12.33 -6.91 O 14.81 -15.32 O 20.87 -16.03 O 12.37 -15.32 C 22.08 -13.92 C 13.57 -8.99 C 18.43 -16.03 C 17.23 -15.32 C 16.04 -11.82 C 18.43 -13.22 C 11.18 -13.22 C 20.87 -13.22 C 12.39 -9.72 O 9.97 -11.12 O 14.81 -11.12 C 23.29 -13.22 C 13.57 -7.59 C 19.64 -15.32 C 12.39 -13.92 C 17.23 -13.92 C 19.64 -13.92 C 11.18 -11.82 C 16.04 -13.22 C 12.39 -11.12 C 14.81 -13.92 C 13.62 -11.82 C 13.62 -13.22 1 18 1 2 20 1 3 20 1 4 21 1 5 21 1 6 29 2 7 22 1 8 23 1 9 16 1 9 20 2 10 17 1 10 21 2 11 12 1 11 22 2 12 24 2 13 19 1 13 27 2 14 24 1 14 25 2 15 23 2 15 26 1 16 25 1 17 28 1 18 26 1 19 30 1 22 25 1 23 31 1 24 27 1 26 28 2 27 29 1 28 30 1 29 31 1 30 31 2', '31 33 C:56 9.97 -9.72 C:26 24.50 -13.92 C:18 23.29 -11.82 C:26 14.75 -6.87 C:18 12.33 -6.91 O 14.81 -15.32 O 20.87 -16.03 O 12.37 -15.32 C:122 22.08 -13.92 C:122 13.57 -8.99 C:116 18.43 -16.03 C:128 17.23 -15.32 C:153 16.04 -11.82 C:131 18.43 -13.22 C:95 11.18 -13.22 C:22 20.87 -13.22 C:30 12.39 -9.72 O 9.97 -11.12 O 14.81 -11.12 C:132 23.29 -13.22 C:136 13.57 -7.59 C:155 19.64 -15.32 C:161 12.39 -13.92 C:123 17.23 -13.92 C:127 19.64 -13.92 C:163 11.18 -11.82 C:123 16.04 -13.22 C:107 12.39 -11.12 C:181 14.81 -13.92 C:155 13.62 -11.82 C:108 13.62 -13.22 1 18 1 2 20 1 3 20 1 4 21 1 5 21 1 6 29 2 7 22 1 8 23 1 9 16 1 9 20 2 10 17 1 10 21 2 11 12 1 11 22 2 12 24 2 13 19 1 13 27 2 14 24 1 14 25 2 15 23 2 15 26 1 16 25 1 17 28 1 18 26 1 19 30 1 22 25 1 23 31 1 24 27 1 26 28 2 27 29 1 28 30 1 29 31 1 30 31 2', 'C26H28O5', 420.275, 'C', 'np02_175_3', 4466, '', '', '1', 47, NULL, NULL),
(17770, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:305][C:303]([CH3:304])=[CH:302][CH2:301][c:103]3[cH:102][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[c:6]([CH2:201][CH:202]=[C:203]([CH3:205])[CH3:204])[c:5](O)[c:10]1[c:4]2=O)[cH:106][cH:105][c:104]3O', 'CC(C)=CCc3cc(c2coc1cc(O)c(CC=C(C)C)c(O)c1c2=O)ccc3O', '[CH3:26][C:136]([CH3:18])=[CH:121][CH2:21][c:127]3[cH:131][c:123]([c:124]2[cH:153]o[c:156]1[cH:94][c:162](O)[c:110]([CH2:30][CH:122]=[C:135]([CH3:26])[CH3:18])[c:160](O)[c:106]1[c:181]2=O)[cH:128][cH:116][c:155]3O', '30 32 C:305 26.35 -11.79 C:304 25.14 -9.69 C:205 8.19 -11.09 C:204 9.40 -13.19 O 16.66 -13.19 O 22.72 -13.90 O 11.82 -8.99 O 14.22 -13.19 C:302 23.93 -11.79 C:202 10.61 -11.09 C:105 20.28 -13.90 C:106 19.08 -13.19 C:2 17.89 -9.69 C:102 20.28 -11.09 C:8 14.22 -8.99 C:301 22.72 -11.09 C:201 11.82 -11.79 O 16.66 -8.99 C:303 25.14 -11.09 C:203 9.40 -11.79 C:104 21.49 -13.19 C:7 13.03 -9.69 C:101 19.08 -11.79 C:103 21.49 -11.79 C:5 14.22 -11.79 C:6 13.03 -11.09 C:3 17.89 -11.09 C:4 16.66 -11.79 C:9 15.47 -9.69 C:10 15.47 -11.09 1 19 1 2 19 1 3 20 1 4 20 1 5 28 2 6 21 1 7 22 1 8 25 1 9 16 1 9 19 2 10 17 1 10 20 2 11 12 1 11 21 2 12 23 2 13 18 1 13 27 2 14 23 1 14 24 2 15 22 2 15 29 1 16 24 1 17 26 1 18 29 1 21 24 1 22 26 1 23 27 1 25 26 2 25 30 1 27 28 1 28 30 1 29 30 2', '30 32 C 26.35 -11.79 C 25.14 -9.69 C 8.19 -11.09 C 9.40 -13.19 O 16.66 -13.19 O 22.72 -13.90 O 11.82 -8.99 O 14.22 -13.19 C 23.93 -11.79 C 10.61 -11.09 C 20.28 -13.90 C 19.08 -13.19 C 17.89 -9.69 C 20.28 -11.09 C 14.22 -8.99 C 22.72 -11.09 C 11.82 -11.79 O 16.66 -8.99 C 25.14 -11.09 C 9.40 -11.79 C 21.49 -13.19 C 13.03 -9.69 C 19.08 -11.79 C 21.49 -11.79 C 14.22 -11.79 C 13.03 -11.09 C 17.89 -11.09 C 16.66 -11.79 C 15.47 -9.69 C 15.47 -11.09 1 19 1 2 19 1 3 20 1 4 20 1 5 28 2 6 21 1 7 22 1 8 25 1 9 16 1 9 19 2 10 17 1 10 20 2 11 12 1 11 21 2 12 23 2 13 18 1 13 27 2 14 23 1 14 24 2 15 22 2 15 29 1 16 24 1 17 26 1 18 29 1 21 24 1 22 26 1 23 27 1 25 26 2 25 30 1 27 28 1 28 30 1 29 30 2', '30 32 C:26 26.35 -11.79 C:18 25.14 -9.69 C:26 8.19 -11.09 C:18 9.40 -13.19 O 16.66 -13.19 O 22.72 -13.90 O 11.82 -8.99 O 14.22 -13.19 C:121 23.93 -11.79 C:122 10.61 -11.09 C:116 20.28 -13.90 C:128 19.08 -13.19 C:153 17.89 -9.69 C:131 20.28 -11.09 C:94 14.22 -8.99 C:21 22.72 -11.09 C:30 11.82 -11.79 O 16.66 -8.99 C:136 25.14 -11.09 C:135 9.40 -11.79 C:155 21.49 -13.19 C:162 13.03 -9.69 C:123 19.08 -11.79 C:127 21.49 -11.79 C:160 14.22 -11.79 C:110 13.03 -11.09 C:124 17.89 -11.09 C:181 16.66 -11.79 C:156 15.47 -9.69 C:106 15.47 -11.09 1 19 1 2 19 1 3 20 1 4 20 1 5 28 2 6 21 1 7 22 1 8 25 1 9 16 1 9 19 2 10 17 1 10 20 2 11 12 1 11 21 2 12 23 2 13 18 1 13 27 2 14 23 1 14 24 2 15 22 2 15 29 1 16 24 1 17 26 1 18 29 1 21 24 1 22 26 1 23 27 1 25 26 2 25 30 1 27 28 1 28 30 1 29 30 2', 'C25H26O5', 406.264, 'C', 'np02_175_4', 4466, '', '', '1', 47, NULL, NULL),
(17771, '', '', 'Flavonoids', 'Pterocarpanoids', '', '[H][C@@:6001]25[CH2:6]O[C:4001]1=[CH:4][C:3](O[CH3:3001])=[C:2](O)[CH2:1][C@:11002]1(O)[C@:11001]2([H])O[c:10001]4[cH:10][c:9]3O[CH2:8001]O[c:8]3[cH:7][c:6002]45', '[H][C@@]25COC1=CC(OC)=C(O)C[C@]1(O)[C@]2([H])Oc4cc3OCOc3cc45', '[H][C@@:41]25[CH2:67]O[C:149]1=[CH:100][C:148](O[CH3:56])=[C:141](O)[CH2:115][C@:112]1(O)[C@:79]2([H])O[c:154]4[cH:94][c:148]3O[CH2:101]O[c:142]3[cH:105][c:118]45', '26 30 H 17.82 -12.07 H 16.58 -10.72 C:3001 11.62 -7.54 O 11.62 -11.70 O 15.34 -12.44 C:4 14.10 -8.90 C:10 19.17 -14.50 C:7 20.33 -11.85 C:8001 22.85 -14.57 C:6 17.82 -9.62 C:1 14.10 -11.75 O 11.62 -8.94 O 16.58 -8.90 O 21.63 -15.26 O 22.56 -13.20 O 16.88 -13.17 C:2 12.85 -11.03 C:3 12.85 -9.62 C:4001 15.34 -9.62 C:9 20.59 -14.34 C:8 21.18 -13.03 C:10001 18.33 -13.33 C:6002 18.91 -12.01 C:6001 17.82 -11.03 C:11001 16.58 -11.75 C:11002 15.34 -11.03 24 1 -2 25 2 -2 3 12 1 4 17 1 26 5 -2 6 18 1 6 19 2 7 20 2 7 22 1 8 21 2 8 23 1 9 14 1 9 15 1 10 13 1 10 24 1 11 17 1 11 26 1 12 18 1 13 19 1 14 20 1 15 21 1 16 22 1 16 25 1 17 18 2 19 26 1 20 21 1 22 23 2 23 24 1 24 25 1 25 26 1', '26 30 H 17.82 -12.07 H 16.58 -10.72 C 11.62 -7.54 O 11.62 -11.70 O 15.34 -12.44 C 14.10 -8.90 C 19.17 -14.50 C 20.33 -11.85 C 22.85 -14.57 C 17.82 -9.62 C 14.10 -11.75 O 11.62 -8.94 O 16.58 -8.90 O 21.63 -15.26 O 22.56 -13.20 O 16.88 -13.17 C 12.85 -11.03 C 12.85 -9.62 C 15.34 -9.62 C 20.59 -14.34 C 21.18 -13.03 C 18.33 -13.33 C 18.91 -12.01 C 17.82 -11.03 C 16.58 -11.75 C 15.34 -11.03 24 1 -2 25 2 -2 3 12 1 4 17 1 26 5 -2 6 18 1 6 19 2 7 20 2 7 22 1 8 21 2 8 23 1 9 14 1 9 15 1 10 13 1 10 24 1 11 17 1 11 26 1 12 18 1 13 19 1 14 20 1 15 21 1 16 22 1 16 25 1 17 18 2 19 26 1 20 21 1 22 23 2 23 24 1 24 25 1 25 26 1', '26 30 H 17.82 -12.07 H 16.58 -10.72 C:56 11.62 -7.54 O 11.62 -11.70 O 15.34 -12.44 C:100 14.10 -8.90 C:94 19.17 -14.50 C:105 20.33 -11.85 C:101 22.85 -14.57 C:67 17.82 -9.62 C:115 14.10 -11.75 O 11.62 -8.94 O 16.58 -8.90 O 21.63 -15.26 O 22.56 -13.20 O 16.88 -13.17 C:141 12.85 -11.03 C:148 12.85 -9.62 C:149 15.34 -9.62 C:148 20.59 -14.34 C:142 21.18 -13.03 C:154 18.33 -13.33 C:118 18.91 -12.01 C:41 17.82 -11.03 C:79 16.58 -11.75 C:112 15.34 -11.03 24 1 -2 25 2 -2 3 12 1 4 17 1 26 5 -2 6 18 1 6 19 2 7 20 2 7 22 1 8 21 2 8 23 1 9 14 1 9 15 1 10 13 1 10 24 1 11 17 1 11 26 1 12 18 1 13 19 1 14 20 1 15 21 1 16 22 1 16 25 1 17 18 2 19 26 1 20 21 1 22 23 2 23 24 1 24 25 1 25 26 1', 'C17H16O7', 332.194, 'C', 'np02_175_5', 4466, '', '', '1', 47, NULL, NULL),
(17772, 'Euchrenone b10', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:304][C:303]([CH3:305])=[CH:302][CH2:301][c:8]3[c:7]1O[CH:202]([C:203]([CH3:204])([CH3:205])O)[CH2:201][c:6]1[c:5](O)[c:10]4[c:4](=O)[c:3]([c:101]2[cH:106][cH:105][c:104](O)[cH:103][cH:102]2)[cH:2]o[c:9]34', 'CC(C)=CCc3c1OC(C(C)(C)O)Cc1c(O)c4c(=O)c(c2ccc(O)cc2)coc34', '[CH3:18][C:132]([CH3:26])=[CH:121][CH2:22][c:102]3[c:164]1O[CH:91]([C:72]([CH3:24])([CH3:26])O)[CH2:27][c:109]1[c:155](O)[c:107]4[c:181](=O)[c:123]([c:123]2[cH:130][cH:116][c:156](O)[cH:116][cH:130]2)[cH:153]o[c:155]34', '31 34 C:304 16.07 -6.86 C:305 18.50 -6.86 C:204 10.62 -13.67 C:205 10.62 -11.25 O 18.50 -15.26 O 24.57 -15.97 O 16.07 -15.26 O 9.92 -12.46 C:302 17.28 -8.96 C:105 22.14 -15.97 C:103 23.35 -13.86 C:106 20.94 -15.26 C:102 22.14 -13.16 C:2 19.74 -11.76 C:301 16.07 -9.66 C:201 13.55 -13.59 O 13.55 -11.33 O 18.50 -11.06 C:303 17.28 -7.56 C:104 23.35 -15.26 C:101 20.94 -13.86 C:5 16.07 -13.86 C:3 19.74 -13.16 C:6 14.88 -13.16 C:8 16.07 -11.06 C:7 14.88 -11.76 C:4 18.50 -13.86 C:9 17.32 -11.76 C:10 17.32 -13.16 C:202 12.72 -12.46 C:203 11.32 -12.46 1 19 1 2 19 1 3 31 1 4 31 1 5 27 2 6 20 1 7 22 1 8 31 1 9 15 1 9 19 2 10 12 1 10 20 2 11 13 2 11 20 1 12 21 2 13 21 1 14 18 1 14 23 2 15 25 1 16 24 1 16 30 1 17 26 1 17 30 1 18 28 1 21 23 1 22 24 2 22 29 1 23 27 1 24 26 1 25 26 2 25 28 1 27 29 1 28 29 2 30 31 1', '31 34 C 16.07 -6.86 C 18.50 -6.86 C 10.62 -13.67 C 10.62 -11.25 O 18.50 -15.26 O 24.57 -15.97 O 16.07 -15.26 O 9.92 -12.46 C 17.28 -8.96 C 22.14 -15.97 C 23.35 -13.86 C 20.94 -15.26 C 22.14 -13.16 C 19.74 -11.76 C 16.07 -9.66 C 13.55 -13.59 O 13.55 -11.33 O 18.50 -11.06 C 17.28 -7.56 C 23.35 -15.26 C 20.94 -13.86 C 16.07 -13.86 C 19.74 -13.16 C 14.88 -13.16 C 16.07 -11.06 C 14.88 -11.76 C 18.50 -13.86 C 17.32 -11.76 C 17.32 -13.16 C 12.72 -12.46 C 11.32 -12.46 1 19 1 2 19 1 3 31 1 4 31 1 5 27 2 6 20 1 7 22 1 8 31 1 9 15 1 9 19 2 10 12 1 10 20 2 11 13 2 11 20 1 12 21 2 13 21 1 14 18 1 14 23 2 15 25 1 16 24 1 16 30 1 17 26 1 17 30 1 18 28 1 21 23 1 22 24 2 22 29 1 23 27 1 24 26 1 25 26 2 25 28 1 27 29 1 28 29 2 30 31 1', '31 34 C:18 16.07 -6.86 C:26 18.50 -6.86 C:24 10.62 -13.67 C:26 10.62 -11.25 O 18.50 -15.26 O 24.57 -15.97 O 16.07 -15.26 O 9.92 -12.46 C:121 17.28 -8.96 C:116 22.14 -15.97 C:116 23.35 -13.86 C:130 20.94 -15.26 C:130 22.14 -13.16 C:153 19.74 -11.76 C:22 16.07 -9.66 C:27 13.55 -13.59 O 13.55 -11.33 O 18.50 -11.06 C:132 17.28 -7.56 C:156 23.35 -15.26 C:123 20.94 -13.86 C:155 16.07 -13.86 C:123 19.74 -13.16 C:109 14.88 -13.16 C:102 16.07 -11.06 C:164 14.88 -11.76 C:181 18.50 -13.86 C:155 17.32 -11.76 C:107 17.32 -13.16 C:91 12.72 -12.46 C:72 11.32 -12.46 1 19 1 2 19 1 3 31 1 4 31 1 5 27 2 6 20 1 7 22 1 8 31 1 9 15 1 9 19 2 10 12 1 10 20 2 11 13 2 11 20 1 12 21 2 13 21 1 14 18 1 14 23 2 15 25 1 16 24 1 16 30 1 17 26 1 17 30 1 18 28 1 21 23 1 22 24 2 22 29 1 23 27 1 24 26 1 25 26 2 25 28 1 27 29 1 28 29 2 30 31 1', 'C25H26O6', 422.264, 'C', 'np01_1336_2', 4466, '', '', '1', 47, NULL, NULL),
(17773, '', 'Genistein 7-O-Beta-D-glucopyranoside-4''-O-[(r-L-rhamnopyranosyl)-(1f2)-Beta-D-glucopyranoside]', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:406][C@@H:405]6O[C@@H:401](O[C@@H:302]1[C@@H:303](O)[C@H:304](O)[C@@H:305]([CH2:306]O)O[C@H:301]1O[c:104]5[cH:103][cH:102][c:101]([c:3]4[cH:2]o[c:9]3[cH:8][c:7](O[C@@H:201]2O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]2O)[cH:6][c:5](O)[c:10]3[c:4]4=O)[cH:106][cH:105]5)[C@H:402](O)[C@H:403](O)[C@H:404]6O', 'C[C@@H]6O[C@@H](O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc5ccc(c4coc3cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c3c4=O)cc5)[C@H](O)[C@H](O)[C@H]6O', '[CH3:18][C@@H:68]6O[C@@H:101](O[C@@H:76]1[C@@H:77](O)[C@H:70](O)[C@@H:77]([CH2:61]O)O[C@H:98]1O[c:157]5[cH:116][cH:130][c:122]([c:124]4[cH:155]o[c:157]3[cH:95][c:163](O[C@@H:100]2O[C@H:77]([CH2:61]O)[C@@H:70](O)[C@H:76](O)[C@H:73]2O)[cH:100][c:162](O)[c:106]3[c:180]4=O)[cH:130][cH:116]5)[C@H:71](O)[C@H:71](O)[C@H:72]6O', '52 57 C:406 19.07 -15.31 O 15.42 -13.17 O 14.21 -5.48 O 25.10 -8.98 O 13.01 -13.17 O 19.07 -18.10 O 10.57 -3.38 O 26.32 -11.07 O 21.50 -19.48 O 8.13 -4.78 O 8.13 -7.58 O 23.92 -18.08 O 26.32 -13.86 C:103 20.27 -11.77 C:105 19.07 -13.86 C:102 19.07 -11.07 C:106 17.83 -13.17 C:2 16.63 -9.67 C:6 11.78 -11.07 C:8 13.01 -8.98 C:206 13.01 -4.78 C:306 23.89 -9.67 O 10.57 -8.98 O 21.46 -13.88 O 21.50 -15.29 O 11.78 -6.88 O 22.67 -11.77 O 23.92 -15.29 O 15.42 -8.98 C:104 20.27 -13.17 C:7 11.78 -9.67 C:101 17.83 -11.77 C:5 13.01 -11.77 C:3 16.63 -11.07 C:4 15.42 -11.77 C:9 14.21 -9.67 C:10 14.21 -11.07 C:405 20.27 -16.00 C:205 11.78 -5.48 C:305 23.89 -11.07 C:404 20.27 -17.39 C:204 10.57 -4.78 C:304 25.10 -11.77 C:403 21.50 -18.08 C:203 9.35 -5.48 C:202 9.35 -6.88 C:402 22.71 -17.39 C:303 25.10 -13.17 C:201 10.57 -7.58 C:301 22.67 -13.17 C:401 22.71 -16.00 C:302 23.89 -13.86 38 1 -2 2 35 2 3 21 1 4 22 1 5 33 1 41 6 -1 42 7 -2 43 8 -1 44 9 -2 45 10 -1 46 11 -2 47 12 -2 48 13 -2 14 16 1 14 30 2 15 17 2 15 30 1 16 32 2 17 32 1 18 29 1 18 34 2 19 31 1 19 33 2 20 31 2 20 36 1 39 21 -1 40 22 -2 23 31 1 49 23 -1 24 30 1 50 24 -2 25 38 1 25 51 1 26 39 1 26 49 1 27 40 1 27 50 1 51 28 -1 52 28 -1 29 36 1 32 34 1 33 37 1 34 35 1 35 37 1 36 37 2 38 41 1 39 42 1 40 43 1 41 44 1 42 45 1 43 48 1 44 47 1 45 46 1 46 49 1 47 51 1 48 52 1 50 52 1', '52 57 C 19.07 -15.31 O 15.42 -13.17 O 14.21 -5.48 O 25.10 -8.98 O 13.01 -13.17 O 19.07 -18.10 O 10.57 -3.38 O 26.32 -11.07 O 21.50 -19.48 O 8.13 -4.78 O 8.13 -7.58 O 23.92 -18.08 O 26.32 -13.86 C 20.27 -11.77 C 19.07 -13.86 C 19.07 -11.07 C 17.83 -13.17 C 16.63 -9.67 C 11.78 -11.07 C 13.01 -8.98 C 13.01 -4.78 C 23.89 -9.67 O 10.57 -8.98 O 21.46 -13.88 O 21.50 -15.29 O 11.78 -6.88 O 22.67 -11.77 O 23.92 -15.29 O 15.42 -8.98 C 20.27 -13.17 C 11.78 -9.67 C 17.83 -11.77 C 13.01 -11.77 C 16.63 -11.07 C 15.42 -11.77 C 14.21 -9.67 C 14.21 -11.07 C 20.27 -16.00 C 11.78 -5.48 C 23.89 -11.07 C 20.27 -17.39 C 10.57 -4.78 C 25.10 -11.77 C 21.50 -18.08 C 9.35 -5.48 C 9.35 -6.88 C 22.71 -17.39 C 25.10 -13.17 C 10.57 -7.58 C 22.67 -13.17 C 22.71 -16.00 C 23.89 -13.86 38 1 -2 2 35 2 3 21 1 4 22 1 5 33 1 41 6 -1 42 7 -2 43 8 -1 44 9 -2 45 10 -1 46 11 -2 47 12 -2 48 13 -2 14 16 1 14 30 2 15 17 2 15 30 1 16 32 2 17 32 1 18 29 1 18 34 2 19 31 1 19 33 2 20 31 2 20 36 1 39 21 -1 40 22 -2 23 31 1 49 23 -1 24 30 1 50 24 -2 25 38 1 25 51 1 26 39 1 26 49 1 27 40 1 27 50 1 51 28 -1 52 28 -1 29 36 1 32 34 1 33 37 1 34 35 1 35 37 1 36 37 2 38 41 1 39 42 1 40 43 1 41 44 1 42 45 1 43 48 1 44 47 1 45 46 1 46 49 1 47 51 1 48 52 1 50 52 1', '52 57 C:18 19.07 -15.31 O 15.42 -13.17 O 14.21 -5.48 O 25.10 -8.98 O 13.01 -13.17 O 19.07 -18.10 O 10.57 -3.38 O 26.32 -11.07 O 21.50 -19.48 O 8.13 -4.78 O 8.13 -7.58 O 23.92 -18.08 O 26.32 -13.86 C:116 20.27 -11.77 C:116 19.07 -13.86 C:130 19.07 -11.07 C:130 17.83 -13.17 C:155 16.63 -9.67 C:100 11.78 -11.07 C:95 13.01 -8.98 C:61 13.01 -4.78 C:61 23.89 -9.67 O 10.57 -8.98 O 21.46 -13.88 O 21.50 -15.29 O 11.78 -6.88 O 22.67 -11.77 O 23.92 -15.29 O 15.42 -8.98 C:157 20.27 -13.17 C:163 11.78 -9.67 C:122 17.83 -11.77 C:162 13.01 -11.77 C:124 16.63 -11.07 C:180 15.42 -11.77 C:157 14.21 -9.67 C:106 14.21 -11.07 C:68 20.27 -16.00 C:77 11.78 -5.48 C:77 23.89 -11.07 C:72 20.27 -17.39 C:70 10.57 -4.78 C:70 25.10 -11.77 C:71 21.50 -18.08 C:76 9.35 -5.48 C:73 9.35 -6.88 C:71 22.71 -17.39 C:77 25.10 -13.17 C:100 10.57 -7.58 C:98 22.67 -13.17 C:101 22.71 -16.00 C:76 23.89 -13.86 38 1 -2 2 35 2 3 21 1 4 22 1 5 33 1 41 6 -1 42 7 -2 43 8 -1 44 9 -2 45 10 -1 46 11 -2 47 12 -2 48 13 -2 14 16 1 14 30 2 15 17 2 15 30 1 16 32 2 17 32 1 18 29 1 18 34 2 19 31 1 19 33 2 20 31 2 20 36 1 39 21 -1 40 22 -2 23 31 1 49 23 -1 24 30 1 50 24 -2 25 38 1 25 51 1 26 39 1 26 49 1 27 40 1 27 50 1 51 28 -1 52 28 -1 29 36 1 32 34 1 33 37 1 34 35 1 35 37 1 36 37 2 38 41 1 39 42 1 40 43 1 41 44 1 42 45 1 43 48 1 44 47 1 45 46 1 46 49 1 47 51 1 48 52 1 50 52 1', 'C33H40O19', 740.342, 'D', 'np01_1107_1', 4467, '', '', '1', 47, NULL, NULL),
(17774, '', 'Genistein 7-O-Beta-D-glucopyranoside-4''-O-[(Beta-D-glucopyranosyl)-(1f2)-Beta-D-glucopyranoside]', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', 'O=[c:4]5[c:3]([c:101]3[cH:106][cH:105][c:104](O[C@@H:301]1O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]1O[C@@H:401]2O[C@H:405]([CH2:406]O)[C@@H:404](O)[C@H:403](O)[C@H:402]2O)[cH:103][cH:102]3)[cH:2]o[c:9]6[cH:8][c:7](O[C@@H:201]4O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]4O)[cH:6][c:5](O)[c:10]56', 'O=c5c(c3ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3)coc6cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c56', 'O=[c:180]5[c:124]([c:122]3[cH:130][cH:116][c:157](O[C@@H:98]1O[C@H:77]([CH2:61]O)[C@@H:70](O)[C@H:77](O)[C@H:82]1O[C@@H:104]2O[C@H:77]([CH2:61]O)[C@@H:70](O)[C@H:77](O)[C@H:74]2O)[cH:116][cH:130]3)[cH:155]o[c:157]6[cH:95][c:163](O[C@@H:100]4O[C@H:77]([CH2:61]O)[C@@H:70](O)[C@H:76](O)[C@H:73]4O)[cH:100][c:162](O)[c:106]56', '53 58 O 15.42 -13.17 O 14.21 -5.48 O 17.89 -16.06 O 25.10 -8.98 O 13.01 -13.17 O 10.57 -3.38 O 19.07 -18.10 O 26.32 -11.07 O 8.13 -4.78 O 21.50 -19.48 O 8.13 -7.58 O 23.92 -18.08 O 26.32 -13.86 C:105 19.07 -13.86 C:103 20.27 -11.77 C:106 17.83 -13.17 C:102 19.07 -11.07 C:2 16.63 -9.67 C:6 11.78 -11.07 C:8 13.01 -8.98 C:206 13.01 -4.78 C:406 19.07 -15.31 C:306 23.89 -9.67 O 21.46 -13.88 O 10.57 -8.98 O 11.78 -6.88 O 21.50 -15.29 O 22.67 -11.77 O 23.92 -15.29 O 15.42 -8.98 C:104 20.27 -13.17 C:7 11.78 -9.67 C:5 13.01 -11.77 C:101 17.83 -11.77 C:3 16.63 -11.07 C:4 15.42 -11.77 C:9 14.21 -9.67 C:10 14.21 -11.07 C:205 11.78 -5.48 C:405 20.27 -16.00 C:305 23.89 -11.07 C:204 10.57 -4.78 C:404 20.27 -17.39 C:304 25.10 -11.77 C:203 9.35 -5.48 C:403 21.50 -18.08 C:202 9.35 -6.88 C:402 22.71 -17.39 C:303 25.10 -13.17 C:201 10.57 -7.58 C:401 22.71 -16.00 C:301 22.67 -13.17 C:302 23.89 -13.86 1 36 2 2 21 1 3 22 1 4 23 1 5 33 1 42 6 -2 43 7 -2 44 8 -1 45 9 -1 46 10 -1 47 11 -2 48 12 -2 49 13 -2 14 16 2 14 31 1 15 17 1 15 31 2 16 34 1 17 34 2 18 30 1 18 35 2 19 32 1 19 33 2 20 32 2 20 37 1 39 21 -1 40 22 -1 41 23 -2 24 31 1 52 24 -2 25 32 1 50 25 -1 26 39 1 26 50 1 27 40 1 27 51 1 28 41 1 28 52 1 51 29 -1 53 29 -1 30 37 1 33 38 1 34 35 1 35 36 1 36 38 1 37 38 2 39 42 1 40 43 1 41 44 1 42 45 1 43 46 1 44 49 1 45 47 1 46 48 1 47 50 1 48 51 1 49 53 1 52 53 1', '53 58 O 15.42 -13.17 O 14.21 -5.48 O 17.89 -16.06 O 25.10 -8.98 O 13.01 -13.17 O 10.57 -3.38 O 19.07 -18.10 O 26.32 -11.07 O 8.13 -4.78 O 21.50 -19.48 O 8.13 -7.58 O 23.92 -18.08 O 26.32 -13.86 C 19.07 -13.86 C 20.27 -11.77 C 17.83 -13.17 C 19.07 -11.07 C 16.63 -9.67 C 11.78 -11.07 C 13.01 -8.98 C 13.01 -4.78 C 19.07 -15.31 C 23.89 -9.67 O 21.46 -13.88 O 10.57 -8.98 O 11.78 -6.88 O 21.50 -15.29 O 22.67 -11.77 O 23.92 -15.29 O 15.42 -8.98 C 20.27 -13.17 C 11.78 -9.67 C 13.01 -11.77 C 17.83 -11.77 C 16.63 -11.07 C 15.42 -11.77 C 14.21 -9.67 C 14.21 -11.07 C 11.78 -5.48 C 20.27 -16.00 C 23.89 -11.07 C 10.57 -4.78 C 20.27 -17.39 C 25.10 -11.77 C 9.35 -5.48 C 21.50 -18.08 C 9.35 -6.88 C 22.71 -17.39 C 25.10 -13.17 C 10.57 -7.58 C 22.71 -16.00 C 22.67 -13.17 C 23.89 -13.86 1 36 2 2 21 1 3 22 1 4 23 1 5 33 1 42 6 -2 43 7 -2 44 8 -1 45 9 -1 46 10 -1 47 11 -2 48 12 -2 49 13 -2 14 16 2 14 31 1 15 17 1 15 31 2 16 34 1 17 34 2 18 30 1 18 35 2 19 32 1 19 33 2 20 32 2 20 37 1 39 21 -1 40 22 -1 41 23 -2 24 31 1 52 24 -2 25 32 1 50 25 -1 26 39 1 26 50 1 27 40 1 27 51 1 28 41 1 28 52 1 51 29 -1 53 29 -1 30 37 1 33 38 1 34 35 1 35 36 1 36 38 1 37 38 2 39 42 1 40 43 1 41 44 1 42 45 1 43 46 1 44 49 1 45 47 1 46 48 1 47 50 1 48 51 1 49 53 1 52 53 1', '53 58 O 15.42 -13.17 O 14.21 -5.48 O 17.89 -16.06 O 25.10 -8.98 O 13.01 -13.17 O 10.57 -3.38 O 19.07 -18.10 O 26.32 -11.07 O 8.13 -4.78 O 21.50 -19.48 O 8.13 -7.58 O 23.92 -18.08 O 26.32 -13.86 C:116 19.07 -13.86 C:116 20.27 -11.77 C:130 17.83 -13.17 C:130 19.07 -11.07 C:155 16.63 -9.67 C:100 11.78 -11.07 C:95 13.01 -8.98 C:61 13.01 -4.78 C:61 19.07 -15.31 C:61 23.89 -9.67 O 21.46 -13.88 O 10.57 -8.98 O 11.78 -6.88 O 21.50 -15.29 O 22.67 -11.77 O 23.92 -15.29 O 15.42 -8.98 C:157 20.27 -13.17 C:163 11.78 -9.67 C:162 13.01 -11.77 C:122 17.83 -11.77 C:124 16.63 -11.07 C:180 15.42 -11.77 C:157 14.21 -9.67 C:106 14.21 -11.07 C:77 11.78 -5.48 C:77 20.27 -16.00 C:77 23.89 -11.07 C:70 10.57 -4.78 C:70 20.27 -17.39 C:70 25.10 -11.77 C:76 9.35 -5.48 C:77 21.50 -18.08 C:73 9.35 -6.88 C:74 22.71 -17.39 C:77 25.10 -13.17 C:100 10.57 -7.58 C:104 22.71 -16.00 C:98 22.67 -13.17 C:82 23.89 -13.86 1 36 2 2 21 1 3 22 1 4 23 1 5 33 1 42 6 -2 43 7 -2 44 8 -1 45 9 -1 46 10 -1 47 11 -2 48 12 -2 49 13 -2 14 16 2 14 31 1 15 17 1 15 31 2 16 34 1 17 34 2 18 30 1 18 35 2 19 32 1 19 33 2 20 32 2 20 37 1 39 21 -1 40 22 -1 41 23 -2 24 31 1 52 24 -2 25 32 1 50 25 -1 26 39 1 26 50 1 27 40 1 27 51 1 28 41 1 28 52 1 51 29 -1 53 29 -1 30 37 1 33 38 1 34 35 1 35 36 1 36 38 1 37 38 2 39 42 1 40 43 1 41 44 1 42 45 1 43 46 1 44 49 1 45 47 1 46 48 1 47 50 1 48 51 1 49 53 1 52 53 1', 'C33H40O20', 756.341, 'D', 'np01_1107_2', 4467, '', '', '1', 47, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(17775, '', 'Genistein 7-O-Alfa-L-rhamnopyranoside-4''-O-[(Alfa-L-rhamnopyranosyl)-(1f2)-Beta-D-glucopyranoside]', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:206][C@@H:205]6O[C@@H:201](O[c:7]5[cH:6][c:5](O)[c:10]4[c:4](=O)[c:3]([c:101]3[cH:106][cH:105][c:104](O[C@@H:301]1O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]1O[C@@H:401]2O[C@@H:405]([CH3:406])[C@H:404](O)[C@@H:403](O)[C@H:402]2O)[cH:103][cH:102]3)[cH:2]o[c:9]4[cH:8]5)[C@H:202](O)[C@H:203](O)[C@H:204]6O', 'C[C@@H]6O[C@@H](Oc5cc(O)c4c(=O)c(c3ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc3)coc4c5)[C@H](O)[C@H](O)[C@H]6O', '[CH3:18][C@@H:70]6O[C@@H:98](O[c:161]5[cH:100][c:162](O)[c:106]4[c:180](=O)[c:124]([c:122]3[cH:130][cH:116][c:157](O[C@@H:98]1O[C@H:77]([CH2:61]O)[C@@H:70](O)[C@H:77](O)[C@H:76]1O[C@@H:100]2O[C@@H:68]([CH3:18])[C@H:72](O)[C@@H:71](O)[C@H:71]2O)[cH:116][cH:130]3)[cH:155]o[c:157]4[cH:95]5)[C@H:70](O)[C@H:70](O)[C@H:72]6O', '51 56 C:206 13.01 -4.78 C:406 19.07 -15.31 O 15.42 -13.17 O 25.09 -8.98 O 13.01 -13.17 O 10.57 -3.38 O 19.07 -18.10 O 26.31 -11.07 O 8.13 -4.78 O 21.50 -19.48 O 8.13 -7.58 O 23.92 -18.08 O 26.31 -13.86 C:105 19.07 -13.86 C:103 20.27 -11.77 C:106 17.83 -13.17 C:102 19.07 -11.07 C:2 16.63 -9.67 C:6 11.78 -11.07 C:8 13.01 -8.98 C:306 23.89 -9.67 O 10.57 -8.98 O 21.46 -13.88 O 11.78 -6.88 O 21.50 -15.29 O 22.67 -11.77 O 23.92 -15.29 O 15.42 -8.98 C:104 20.27 -13.17 C:7 11.78 -9.67 C:101 17.83 -11.77 C:5 13.01 -11.77 C:3 16.63 -11.07 C:4 15.42 -11.77 C:9 14.21 -9.67 C:10 14.21 -11.07 C:205 11.78 -5.48 C:405 20.27 -16.00 C:305 23.89 -11.07 C:204 10.57 -4.78 C:404 20.27 -17.39 C:304 25.09 -11.77 C:203 9.35 -5.48 C:403 21.50 -18.08 C:202 9.35 -6.88 C:402 22.71 -17.39 C:303 25.09 -13.17 C:201 10.57 -7.58 C:301 22.67 -13.17 C:401 22.71 -16.00 C:302 23.89 -13.86 37 1 -2 38 2 -2 3 34 2 4 21 1 5 32 1 40 6 -1 41 7 -1 42 8 -1 43 9 -2 44 10 -2 45 11 -2 46 12 -2 47 13 -2 14 16 2 14 29 1 15 17 1 15 29 2 16 31 1 17 31 2 18 28 1 18 33 2 19 30 1 19 32 2 20 30 2 20 35 1 39 21 -2 22 30 1 48 22 -1 23 29 1 49 23 -2 24 37 1 24 48 1 25 38 1 25 50 1 26 39 1 26 49 1 50 27 -1 51 27 -1 28 35 1 31 33 1 32 36 1 33 34 1 34 36 1 35 36 2 37 40 1 38 41 1 39 42 1 40 43 1 41 44 1 42 47 1 43 45 1 44 46 1 45 48 1 46 50 1 47 51 1 49 51 1', '51 56 C 13.01 -4.78 C 19.07 -15.31 O 15.42 -13.17 O 25.09 -8.98 O 13.01 -13.17 O 10.57 -3.38 O 19.07 -18.10 O 26.31 -11.07 O 8.13 -4.78 O 21.50 -19.48 O 8.13 -7.58 O 23.92 -18.08 O 26.31 -13.86 C 19.07 -13.86 C 20.27 -11.77 C 17.83 -13.17 C 19.07 -11.07 C 16.63 -9.67 C 11.78 -11.07 C 13.01 -8.98 C 23.89 -9.67 O 10.57 -8.98 O 21.46 -13.88 O 11.78 -6.88 O 21.50 -15.29 O 22.67 -11.77 O 23.92 -15.29 O 15.42 -8.98 C 20.27 -13.17 C 11.78 -9.67 C 17.83 -11.77 C 13.01 -11.77 C 16.63 -11.07 C 15.42 -11.77 C 14.21 -9.67 C 14.21 -11.07 C 11.78 -5.48 C 20.27 -16.00 C 23.89 -11.07 C 10.57 -4.78 C 20.27 -17.39 C 25.09 -11.77 C 9.35 -5.48 C 21.50 -18.08 C 9.35 -6.88 C 22.71 -17.39 C 25.09 -13.17 C 10.57 -7.58 C 22.67 -13.17 C 22.71 -16.00 C 23.89 -13.86 37 1 -2 38 2 -2 3 34 2 4 21 1 5 32 1 40 6 -1 41 7 -1 42 8 -1 43 9 -2 44 10 -2 45 11 -2 46 12 -2 47 13 -2 14 16 2 14 29 1 15 17 1 15 29 2 16 31 1 17 31 2 18 28 1 18 33 2 19 30 1 19 32 2 20 30 2 20 35 1 39 21 -2 22 30 1 48 22 -1 23 29 1 49 23 -2 24 37 1 24 48 1 25 38 1 25 50 1 26 39 1 26 49 1 50 27 -1 51 27 -1 28 35 1 31 33 1 32 36 1 33 34 1 34 36 1 35 36 2 37 40 1 38 41 1 39 42 1 40 43 1 41 44 1 42 47 1 43 45 1 44 46 1 45 48 1 46 50 1 47 51 1 49 51 1', '51 56 C:18 13.01 -4.78 C:18 19.07 -15.31 O 15.42 -13.17 O 25.09 -8.98 O 13.01 -13.17 O 10.57 -3.38 O 19.07 -18.10 O 26.31 -11.07 O 8.13 -4.78 O 21.50 -19.48 O 8.13 -7.58 O 23.92 -18.08 O 26.31 -13.86 C:116 19.07 -13.86 C:116 20.27 -11.77 C:130 17.83 -13.17 C:130 19.07 -11.07 C:155 16.63 -9.67 C:100 11.78 -11.07 C:95 13.01 -8.98 C:61 23.89 -9.67 O 10.57 -8.98 O 21.46 -13.88 O 11.78 -6.88 O 21.50 -15.29 O 22.67 -11.77 O 23.92 -15.29 O 15.42 -8.98 C:157 20.27 -13.17 C:161 11.78 -9.67 C:122 17.83 -11.77 C:162 13.01 -11.77 C:124 16.63 -11.07 C:180 15.42 -11.77 C:157 14.21 -9.67 C:106 14.21 -11.07 C:70 11.78 -5.48 C:68 20.27 -16.00 C:77 23.89 -11.07 C:72 10.57 -4.78 C:72 20.27 -17.39 C:70 25.09 -11.77 C:70 9.35 -5.48 C:71 21.50 -18.08 C:70 9.35 -6.88 C:71 22.71 -17.39 C:77 25.09 -13.17 C:98 10.57 -7.58 C:98 22.67 -13.17 C:100 22.71 -16.00 C:76 23.89 -13.86 37 1 -2 38 2 -2 3 34 2 4 21 1 5 32 1 40 6 -1 41 7 -1 42 8 -1 43 9 -2 44 10 -2 45 11 -2 46 12 -2 47 13 -2 14 16 2 14 29 1 15 17 1 15 29 2 16 31 1 17 31 2 18 28 1 18 33 2 19 30 1 19 32 2 20 30 2 20 35 1 39 21 -2 22 30 1 48 22 -1 23 29 1 49 23 -2 24 37 1 24 48 1 25 38 1 25 50 1 26 39 1 26 49 1 50 27 -1 51 27 -1 28 35 1 31 33 1 32 36 1 33 34 1 34 36 1 35 36 2 37 40 1 38 41 1 39 42 1 40 43 1 41 44 1 42 47 1 43 45 1 44 46 1 45 48 1 46 50 1 47 51 1 49 51 1', 'C33H40O18', 724.342, 'D', 'np01_1107_3', 4467, '', '', '1', 47, NULL, NULL),
(17776, '', 'Genistein 7-O-Alfa-L-rhamnopyranoside-4''-O-[(Beta-D-glucopyranosyl)-(1f2)-Beta-D-glucopyranoside]', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:206][C@@H:205]6O[C@@H:201](O[c:7]5[cH:6][c:5](O)[c:10]4[c:4](=O)[c:3]([c:101]3[cH:102][cH:103][c:104](O[C@@H:301]1O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]1O[C@@H:401]2O[C@H:405]([CH2:406]O)[C@@H:404](O)[C@H:403](O)[C@H:402]2O)[cH:105][cH:106]3)[cH:2]o[c:9]4[cH:8]5)[C@H:202](O)[C@H:203](O)[C@H:204]6O', 'C[C@@H]6O[C@@H](Oc5cc(O)c4c(=O)c(c3ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3)coc4c5)[C@H](O)[C@H](O)[C@H]6O', '[CH3:18][C@@H:70]6O[C@@H:99](O[c:161]5[cH:100][c:162](O)[c:106]4[c:180](=O)[c:124]([c:122]3[cH:130][cH:116][c:157](O[C@@H:98]1O[C@H:77]([CH2:61]O)[C@@H:70](O)[C@H:77](O)[C@H:82]1O[C@@H:104]2O[C@H:77]([CH2:61]O)[C@@H:70](O)[C@H:77](O)[C@H:74]2O)[cH:116][cH:130]3)[cH:155]o[c:157]4[cH:95]5)[C@H:70](O)[C@H:70](O)[C@H:72]6O', '52 57 C:206 13.01 -4.78 O 15.42 -13.17 O 17.89 -16.06 O 25.09 -8.98 O 13.01 -13.17 O 10.57 -3.38 O 19.07 -18.10 O 26.31 -11.07 O 8.13 -4.78 O 21.50 -19.48 O 8.13 -7.58 O 23.92 -18.08 O 26.31 -13.86 C:103 20.27 -11.77 C:105 19.07 -13.86 C:102 19.07 -11.07 C:106 17.83 -13.17 C:2 16.63 -9.67 C:6 11.78 -11.07 C:8 13.01 -8.98 C:406 19.07 -15.31 C:306 23.89 -9.67 O 10.57 -8.98 O 21.46 -13.88 O 11.78 -6.88 O 22.67 -11.77 O 21.50 -15.29 O 23.92 -15.29 O 15.42 -8.98 C:104 20.27 -13.17 C:7 11.78 -9.67 C:101 17.83 -11.77 C:5 13.01 -11.77 C:3 16.63 -11.07 C:4 15.42 -11.77 C:9 14.21 -9.67 C:10 14.21 -11.07 C:205 11.78 -5.48 C:405 20.27 -16.00 C:305 23.89 -11.07 C:204 10.57 -4.78 C:404 20.27 -17.39 C:304 25.09 -11.77 C:203 9.35 -5.48 C:403 21.50 -18.08 C:202 9.35 -6.88 C:402 22.71 -17.39 C:303 25.09 -13.17 C:201 10.57 -7.58 C:301 22.67 -13.17 C:401 22.71 -16.00 C:302 23.89 -13.86 38 1 -2 2 35 2 3 21 1 4 22 1 5 33 1 41 6 -1 42 7 -2 43 8 -1 44 9 -2 45 10 -1 46 11 -2 47 12 -2 48 13 -2 14 16 1 14 30 2 15 17 2 15 30 1 16 32 2 17 32 1 18 29 1 18 34 2 19 31 1 19 33 2 20 31 2 20 36 1 39 21 -1 40 22 -2 23 31 1 49 23 -1 24 30 1 50 24 -2 25 38 1 25 49 1 26 40 1 26 50 1 27 39 1 27 51 1 51 28 -1 52 28 -1 29 36 1 32 34 1 33 37 1 34 35 1 35 37 1 36 37 2 38 41 1 39 42 1 40 43 1 41 44 1 42 45 1 43 48 1 44 46 1 45 47 1 46 49 1 47 51 1 48 52 1 50 52 1', '52 57 C 13.01 -4.78 O 15.42 -13.17 O 17.89 -16.06 O 25.09 -8.98 O 13.01 -13.17 O 10.57 -3.38 O 19.07 -18.10 O 26.31 -11.07 O 8.13 -4.78 O 21.50 -19.48 O 8.13 -7.58 O 23.92 -18.08 O 26.31 -13.86 C 20.27 -11.77 C 19.07 -13.86 C 19.07 -11.07 C 17.83 -13.17 C 16.63 -9.67 C 11.78 -11.07 C 13.01 -8.98 C 19.07 -15.31 C 23.89 -9.67 O 10.57 -8.98 O 21.46 -13.88 O 11.78 -6.88 O 22.67 -11.77 O 21.50 -15.29 O 23.92 -15.29 O 15.42 -8.98 C 20.27 -13.17 C 11.78 -9.67 C 17.83 -11.77 C 13.01 -11.77 C 16.63 -11.07 C 15.42 -11.77 C 14.21 -9.67 C 14.21 -11.07 C 11.78 -5.48 C 20.27 -16.00 C 23.89 -11.07 C 10.57 -4.78 C 20.27 -17.39 C 25.09 -11.77 C 9.35 -5.48 C 21.50 -18.08 C 9.35 -6.88 C 22.71 -17.39 C 25.09 -13.17 C 10.57 -7.58 C 22.67 -13.17 C 22.71 -16.00 C 23.89 -13.86 38 1 -2 2 35 2 3 21 1 4 22 1 5 33 1 41 6 -1 42 7 -2 43 8 -1 44 9 -2 45 10 -1 46 11 -2 47 12 -2 48 13 -2 14 16 1 14 30 2 15 17 2 15 30 1 16 32 2 17 32 1 18 29 1 18 34 2 19 31 1 19 33 2 20 31 2 20 36 1 39 21 -1 40 22 -2 23 31 1 49 23 -1 24 30 1 50 24 -2 25 38 1 25 49 1 26 40 1 26 50 1 27 39 1 27 51 1 51 28 -1 52 28 -1 29 36 1 32 34 1 33 37 1 34 35 1 35 37 1 36 37 2 38 41 1 39 42 1 40 43 1 41 44 1 42 45 1 43 48 1 44 46 1 45 47 1 46 49 1 47 51 1 48 52 1 50 52 1', '52 57 C:18 13.01 -4.78 O 15.42 -13.17 O 17.89 -16.06 O 25.09 -8.98 O 13.01 -13.17 O 10.57 -3.38 O 19.07 -18.10 O 26.31 -11.07 O 8.13 -4.78 O 21.50 -19.48 O 8.13 -7.58 O 23.92 -18.08 O 26.31 -13.86 C:116 20.27 -11.77 C:116 19.07 -13.86 C:130 19.07 -11.07 C:130 17.83 -13.17 C:155 16.63 -9.67 C:100 11.78 -11.07 C:95 13.01 -8.98 C:61 19.07 -15.31 C:61 23.89 -9.67 O 10.57 -8.98 O 21.46 -13.88 O 11.78 -6.88 O 22.67 -11.77 O 21.50 -15.29 O 23.92 -15.29 O 15.42 -8.98 C:157 20.27 -13.17 C:161 11.78 -9.67 C:122 17.83 -11.77 C:162 13.01 -11.77 C:124 16.63 -11.07 C:180 15.42 -11.77 C:157 14.21 -9.67 C:106 14.21 -11.07 C:70 11.78 -5.48 C:77 20.27 -16.00 C:77 23.89 -11.07 C:72 10.57 -4.78 C:70 20.27 -17.39 C:70 25.09 -11.77 C:70 9.35 -5.48 C:77 21.50 -18.08 C:70 9.35 -6.88 C:74 22.71 -17.39 C:77 25.09 -13.17 C:99 10.57 -7.58 C:98 22.67 -13.17 C:104 22.71 -16.00 C:82 23.89 -13.86 38 1 -2 2 35 2 3 21 1 4 22 1 5 33 1 41 6 -1 42 7 -2 43 8 -1 44 9 -2 45 10 -1 46 11 -2 47 12 -2 48 13 -2 14 16 1 14 30 2 15 17 2 15 30 1 16 32 2 17 32 1 18 29 1 18 34 2 19 31 1 19 33 2 20 31 2 20 36 1 39 21 -1 40 22 -2 23 31 1 49 23 -1 24 30 1 50 24 -2 25 38 1 25 49 1 26 40 1 26 50 1 27 39 1 27 51 1 51 28 -1 52 28 -1 29 36 1 32 34 1 33 37 1 34 35 1 35 37 1 36 37 2 38 41 1 39 42 1 40 43 1 41 44 1 42 45 1 43 48 1 44 46 1 45 47 1 46 49 1 47 51 1 48 52 1 50 52 1', 'C33H40O19', 740.342, 'D', 'np01_1107_4', 4467, '', '', '1', 47, NULL, NULL),
(17777, '2''-O-Methylabronisoflavone', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:102001]O[c:102]1[cH:103][cH:104][cH:105][cH:106][c:101]1[c:3]3[cH:2]o[c:9]2[cH:8][c:7](O)[c:6]([CH3:6001])[c:5](O)[c:10]2[c:4]3=O', 'COc1ccccc1c3coc2cc(O)c(C)c(O)c2c3=O', '[CH3:56]O[c:159]1[cH:112][cH:131][cH:121][cH:133][c:121]1[c:122]3[cH:156]o[c:157]2[cH:94][c:164](O)[c:109]([CH3:7])[c:160](O)[c:106]2[c:182]3=O', '22 24 C:102001 22.11 -8.97 C:6001 12.43 -11.78 O 17.26 -13.18 O 12.43 -8.97 O 14.83 -13.18 C:104 22.11 -13.18 C:105 20.91 -13.89 C:103 22.11 -11.78 C:106 19.70 -13.18 C:2 18.50 -9.68 C:8 14.83 -8.97 O 20.91 -9.68 O 17.26 -8.97 C:6 13.64 -11.08 C:7 13.64 -9.68 C:102 20.91 -11.08 C:5 14.83 -11.78 C:101 19.70 -11.78 C:3 18.50 -11.08 C:4 17.26 -11.78 C:9 16.07 -9.68 C:10 16.07 -11.08 1 12 1 2 14 1 3 20 2 4 15 1 5 17 1 6 7 2 6 8 1 7 9 1 8 16 2 9 18 2 10 13 1 10 19 2 11 15 2 11 21 1 12 16 1 13 21 1 14 15 1 14 17 2 16 18 1 17 22 1 18 19 1 19 20 1 20 22 1 21 22 2', '22 24 C 22.11 -8.97 C 12.43 -11.78 O 17.26 -13.18 O 12.43 -8.97 O 14.83 -13.18 C 22.11 -13.18 C 20.91 -13.89 C 22.11 -11.78 C 19.70 -13.18 C 18.50 -9.68 C 14.83 -8.97 O 20.91 -9.68 O 17.26 -8.97 C 13.64 -11.08 C 13.64 -9.68 C 20.91 -11.08 C 14.83 -11.78 C 19.70 -11.78 C 18.50 -11.08 C 17.26 -11.78 C 16.07 -9.68 C 16.07 -11.08 1 12 1 2 14 1 3 20 2 4 15 1 5 17 1 6 7 2 6 8 1 7 9 1 8 16 2 9 18 2 10 13 1 10 19 2 11 15 2 11 21 1 12 16 1 13 21 1 14 15 1 14 17 2 16 18 1 17 22 1 18 19 1 19 20 1 20 22 1 21 22 2', '22 24 C:56 22.11 -8.97 C:7 12.43 -11.78 O 17.26 -13.18 O 12.43 -8.97 O 14.83 -13.18 C:131 22.11 -13.18 C:121 20.91 -13.89 C:112 22.11 -11.78 C:133 19.70 -13.18 C:156 18.50 -9.68 C:94 14.83 -8.97 O 20.91 -9.68 O 17.26 -8.97 C:109 13.64 -11.08 C:164 13.64 -9.68 C:159 20.91 -11.08 C:160 14.83 -11.78 C:121 19.70 -11.78 C:122 18.50 -11.08 C:182 17.26 -11.78 C:157 16.07 -9.68 C:106 16.07 -11.08 1 12 1 2 14 1 3 20 2 4 15 1 5 17 1 6 7 2 6 8 1 7 9 1 8 16 2 9 18 2 10 13 1 10 19 2 11 15 2 11 21 1 12 16 1 13 21 1 14 15 1 14 17 2 16 18 1 17 22 1 18 19 1 19 20 1 20 22 1 21 22 2', 'C17H14O5', 298.179, 'M', 'np01_313_1', 4468, '', '', '1', 47, NULL, NULL),
(17778, '9-O-Methyl-4-hydroxyboeravinone B', '', 'Flavonoids', 'Rotenoids', '', '[CH3:9001]O[c:9]4[cH:8][c:7001]3o[c:6001]2[c:12001]([c:1001]1[cH:1][cH:2][cH:3][c:4](O)[c:4001]1O[CH:6]2O)[c:12](=O)[c:11001]3[c:11](O)[c:10]4[CH3:10001]', 'COc4cc3oc2c(c1cccc(O)c1OC2O)c(=O)c3c(O)c4C', '[CH3:57]O[c:165]4[cH:90][c:156]3o[c:158]2[c:111]([c:119]1[cH:119][cH:123][cH:117][c:147](O)[c:138]1O[CH:90]2O)[c:181](=O)[c:107]3[c:160](O)[c:110]4[CH3:7]', '25 28 C:9001 11.19 -12.47 C:10001 12.40 -10.37 O 17.27 -8.98 O 23.34 -11.07 O 14.83 -8.98 O 19.73 -14.57 C:2 20.91 -8.28 C:3 22.13 -8.98 C:1 19.70 -8.98 C:8 14.83 -13.17 O 12.40 -13.17 O 20.91 -12.47 O 17.27 -13.17 C:10 13.62 -11.07 C:4 22.13 -10.37 C:9 13.62 -12.47 C:11 14.83 -10.37 C:1001 19.70 -10.37 C:4001 20.91 -11.07 C:12001 18.48 -11.07 C:6001 18.48 -12.47 C:12 17.27 -10.37 C:7001 16.04 -12.47 C:11001 16.04 -11.07 C:6 19.70 -13.17 1 11 1 2 14 1 3 22 2 4 15 1 5 17 1 6 25 1 7 8 1 7 9 2 8 15 2 9 18 1 10 16 2 10 23 1 11 16 1 12 19 1 12 25 1 13 21 1 13 23 1 14 16 1 14 17 2 15 19 1 17 24 1 18 19 2 18 20 1 20 21 2 20 22 1 21 25 1 22 24 1 23 24 2', '25 28 C 11.19 -12.47 C 12.40 -10.37 O 17.27 -8.98 O 23.34 -11.07 O 14.83 -8.98 O 19.73 -14.57 C 20.91 -8.28 C 22.13 -8.98 C 19.70 -8.98 C 14.83 -13.17 O 12.40 -13.17 O 20.91 -12.47 O 17.27 -13.17 C 13.62 -11.07 C 22.13 -10.37 C 13.62 -12.47 C 14.83 -10.37 C 19.70 -10.37 C 20.91 -11.07 C 18.48 -11.07 C 18.48 -12.47 C 17.27 -10.37 C 16.04 -12.47 C 16.04 -11.07 C 19.70 -13.17 1 11 1 2 14 1 3 22 2 4 15 1 5 17 1 6 25 1 7 8 1 7 9 2 8 15 2 9 18 1 10 16 2 10 23 1 11 16 1 12 19 1 12 25 1 13 21 1 13 23 1 14 16 1 14 17 2 15 19 1 17 24 1 18 19 2 18 20 1 20 21 2 20 22 1 21 25 1 22 24 1 23 24 2', '25 28 C:57 11.19 -12.47 C:7 12.40 -10.37 O 17.27 -8.98 O 23.34 -11.07 O 14.83 -8.98 O 19.73 -14.57 C:123 20.91 -8.28 C:117 22.13 -8.98 C:119 19.70 -8.98 C:90 14.83 -13.17 O 12.40 -13.17 O 20.91 -12.47 O 17.27 -13.17 C:110 13.62 -11.07 C:147 22.13 -10.37 C:165 13.62 -12.47 C:160 14.83 -10.37 C:119 19.70 -10.37 C:138 20.91 -11.07 C:111 18.48 -11.07 C:158 18.48 -12.47 C:181 17.27 -10.37 C:156 16.04 -12.47 C:107 16.04 -11.07 C:90 19.70 -13.17 1 11 1 2 14 1 3 22 2 4 15 1 5 17 1 6 25 1 7 8 1 7 9 2 8 15 2 9 18 1 10 16 2 10 23 1 11 16 1 12 19 1 12 25 1 13 21 1 13 23 1 14 16 1 14 17 2 15 19 1 17 24 1 18 19 2 18 20 1 20 21 2 20 22 1 21 25 1 22 24 1 23 24 2', 'C18H14O7', 342.188, 'M', 'np01_313_2', 4468, '', '', '1', 47, NULL, NULL),
(17779, '6-Methoxyboeravinone C', '', 'Flavonoids', 'Rotenoids', '', '[H][C@@:6001]24O[c:7001]1[cH:8][c:9](O[CH3:9001])[c:10]([CH3:10001])[c:11](O)[c:11001]1[C:12](=O)[C@@:12001]2(O)[c:1001]3[cH:1][cH:2][cH:3][c:4](O)[c:4001]3O[C@H:6]4O[CH3:6002]', '[H][C@@]24Oc1cc(OC)c(C)c(O)c1C(=O)[C@@]2(O)c3cccc(O)c3O[C@H]4OC', '[H][C@@:80]24O[c:161]1[cH:91][c:167](O[CH3:56])[c:107]([CH3:7])[c:162](O)[c:102]1[C:194](=O)[C@@:68]2(O)[c:122]3[cH:122][cH:122][cH:118][c:147](O)[c:142]3O[C@H:99]4O[CH3:56]', '28 31 H 18.45 -13.17 C:9001 11.09 -12.16 C:6002 18.49 -14.96 C:10001 12.31 -10.04 O 17.23 -8.63 O 23.37 -10.74 O 14.76 -8.63 O 18.45 -9.33 C:2 20.92 -7.93 C:3 22.15 -8.63 C:1 19.71 -8.63 C:8 14.76 -12.86 O 12.31 -12.86 O 19.71 -14.26 O 20.92 -12.16 O 17.23 -12.86 C:12 17.23 -10.04 C:10 13.54 -10.74 C:4 22.15 -10.04 C:11 14.76 -10.04 C:9 13.54 -12.16 C:7001 15.98 -12.16 C:4001 20.92 -10.74 C:1001 19.70 -10.04 C:11001 15.98 -10.74 C:6 19.71 -12.86 C:6001 18.45 -12.16 C:12001 18.45 -10.74 27 1 -1 2 13 1 3 14 1 4 18 1 5 17 2 6 19 1 7 20 1 28 8 -2 9 10 1 9 11 2 10 19 2 11 24 1 12 21 2 12 22 1 13 21 1 26 14 -1 15 23 1 15 26 1 16 22 1 16 27 1 17 25 1 17 28 1 18 20 2 18 21 1 19 23 1 20 25 1 22 25 2 23 24 2 24 28 1 26 27 1 27 28 1', '28 31 H 18.45 -13.17 C 11.09 -12.16 C 18.49 -14.96 C 12.31 -10.04 O 17.23 -8.63 O 23.37 -10.74 O 14.76 -8.63 O 18.45 -9.33 C 20.92 -7.93 C 22.15 -8.63 C 19.71 -8.63 C 14.76 -12.86 O 12.31 -12.86 O 19.71 -14.26 O 20.92 -12.16 O 17.23 -12.86 C 17.23 -10.04 C 13.54 -10.74 C 22.15 -10.04 C 14.76 -10.04 C 13.54 -12.16 C 15.98 -12.16 C 20.92 -10.74 C 19.70 -10.04 C 15.98 -10.74 C 19.71 -12.86 C 18.45 -12.16 C 18.45 -10.74 27 1 -1 2 13 1 3 14 1 4 18 1 5 17 2 6 19 1 7 20 1 28 8 -2 9 10 1 9 11 2 10 19 2 11 24 1 12 21 2 12 22 1 13 21 1 26 14 -1 15 23 1 15 26 1 16 22 1 16 27 1 17 25 1 17 28 1 18 20 2 18 21 1 19 23 1 20 25 1 22 25 2 23 24 2 24 28 1 26 27 1 27 28 1', '28 31 H 18.45 -13.17 C:56 11.09 -12.16 C:56 18.49 -14.96 C:7 12.31 -10.04 O 17.23 -8.63 O 23.37 -10.74 O 14.76 -8.63 O 18.45 -9.33 C:122 20.92 -7.93 C:118 22.15 -8.63 C:122 19.71 -8.63 C:91 14.76 -12.86 O 12.31 -12.86 O 19.71 -14.26 O 20.92 -12.16 O 17.23 -12.86 C:194 17.23 -10.04 C:107 13.54 -10.74 C:147 22.15 -10.04 C:162 14.76 -10.04 C:167 13.54 -12.16 C:161 15.98 -12.16 C:142 20.92 -10.74 C:122 19.70 -10.04 C:102 15.98 -10.74 C:99 19.71 -12.86 C:80 18.45 -12.16 C:68 18.45 -10.74 27 1 -1 2 13 1 3 14 1 4 18 1 5 17 2 6 19 1 7 20 1 28 8 -2 9 10 1 9 11 2 10 19 2 11 24 1 12 21 2 12 22 1 13 21 1 26 14 -1 15 23 1 15 26 1 16 22 1 16 27 1 17 25 1 17 28 1 18 20 2 18 21 1 19 23 1 20 25 1 22 25 2 23 24 2 24 28 1 26 27 1 27 28 1', 'C19H18O8', 374.206, 'P', 'np01_313_3', 4468, '', '', '1', 47, NULL, NULL),
(17780, 'Indicanine A', '', 'Chromans', 'Coumarins', '3-Phenylcoumarins', '[CH2:205]=[C:204]([CH3:206])[CH:202]4[CH2:203][c:6]3[c:7]([cH:8][c:9]2o[c:2](=O)[c:3]([c:101]1[cH:106][cH:105][c:104](O[CH3:104001])[cH:103][cH:102]1)[c:4](O)[c:10]2[c:5]3O[CH3:5001])O4', 'C=C(C)C4Cc3c(cc2oc(=O)c(c1ccc(OC)cc1)c(O)c2c3OC)O4', '[CH2:114]=[C:142]([CH3:17])[CH:86]4[CH2:33][c:111]3[c:158]([cH:9999][c:152]2o[c:163](=O)[c:9999]([c:124]1[cH:132][cH:113][c:155](O[CH3:55])[cH:113][cH:132]1)[c:164](O)[c:100]2[c:161]3O[CH3:61])O4', '28 31 C:205 10.30 -8.53 C:104001 24.25 -14.61 C:5001 14.58 -13.21 C:206 10.33 -10.95 O 20.63 -8.29 O 18.22 -12.49 C:105 21.85 -13.21 C:103 23.05 -11.09 C:106 20.63 -12.49 C:102 21.85 -10.39 C:8 15.79 -8.29 C:203 13.24 -10.83 O 24.25 -13.21 O 15.79 -12.49 O 13.24 -8.57 O 18.22 -8.29 C:204 11.01 -9.73 C:104 23.05 -12.49 C:101 20.63 -11.09 C:7 14.58 -8.99 C:4 18.22 -11.09 C:6 14.58 -10.39 C:5 15.79 -11.09 C:3 19.42 -10.39 C:2 19.42 -8.99 C:9 17.00 -8.99 C:10 17.00 -10.39 C:202 12.41 -9.73 1 17 2 2 13 1 3 14 1 4 17 1 5 25 2 6 21 1 7 9 1 7 18 2 8 10 2 8 18 1 9 19 2 10 19 1 11 20 2 11 26 1 12 22 1 12 28 1 13 18 1 14 23 1 15 20 1 15 28 1 16 25 1 16 26 1 17 28 1 19 24 1 20 22 1 21 24 2 21 27 1 22 23 2 23 27 1 24 25 1 26 27 2', '28 31 C 10.30 -8.53 C 24.25 -14.61 C 14.58 -13.21 C 10.33 -10.95 O 20.63 -8.29 O 18.22 -12.49 C 21.85 -13.21 C 23.05 -11.09 C 20.63 -12.49 C 21.85 -10.39 C 15.79 -8.29 C 13.24 -10.83 O 24.25 -13.21 O 15.79 -12.49 O 13.24 -8.57 O 18.22 -8.29 C 11.01 -9.73 C 23.05 -12.49 C 20.63 -11.09 C 14.58 -8.99 C 18.22 -11.09 C 14.58 -10.39 C 15.79 -11.09 C 19.42 -10.39 C 19.42 -8.99 C 17.00 -8.99 C 17.00 -10.39 C 12.41 -9.73 1 17 2 2 13 1 3 14 1 4 17 1 5 25 2 6 21 1 7 9 1 7 18 2 8 10 2 8 18 1 9 19 2 10 19 1 11 20 2 11 26 1 12 22 1 12 28 1 13 18 1 14 23 1 15 20 1 15 28 1 16 25 1 16 26 1 17 28 1 19 24 1 20 22 1 21 24 2 21 27 1 22 23 2 23 27 1 24 25 1 26 27 2', '28 31 C:114 10.30 -8.53 C:55 24.25 -14.61 C:61 14.58 -13.21 C:17 10.33 -10.95 O 20.63 -8.29 O 18.22 -12.49 C:113 21.85 -13.21 C:113 23.05 -11.09 C:132 20.63 -12.49 C:132 21.85 -10.39 C 15.79 -8.29 C:33 13.24 -10.83 O 24.25 -13.21 O 15.79 -12.49 O 13.24 -8.57 O 18.22 -8.29 C:142 11.01 -9.73 C:155 23.05 -12.49 C:124 20.63 -11.09 C:158 14.58 -8.99 C:164 18.22 -11.09 C:111 14.58 -10.39 C:161 15.79 -11.09 C 19.42 -10.39 C:163 19.42 -8.99 C:152 17.00 -8.99 C:100 17.00 -10.39 C:86 12.41 -9.73 1 17 2 2 13 1 3 14 1 4 17 1 5 25 2 6 21 1 7 9 1 7 18 2 8 10 2 8 18 1 9 19 2 10 19 1 11 20 2 11 26 1 12 22 1 12 28 1 13 18 1 14 23 1 15 20 1 15 28 1 16 25 1 16 26 1 17 28 1 19 24 1 20 22 1 21 24 2 21 27 1 22 23 2 23 27 1 24 25 1 26 27 2', 'C22H20O6', 380.232, 'C', 'np00_855_1', 4469, '', '', '1', 47, NULL, NULL),
(17781, 'Dihydroisoderrondiol', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:206][C:202]4([CH3:205])O[c:104]3[cH:105][cH:106][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[c:4]2=O)[cH:102][c:103]3[C@@H:204](O)[C@@H:203]4O', 'CC4(C)Oc3ccc(c2coc1cc(O)cc(O)c1c2=O)cc3[C@@H](O)[C@@H]4O', '[CH3:19][C:79]4([CH3:27])O[c:154]3[cH:118][cH:129][c:125]([c:125]2[cH:155]o[c:160]1[cH:95][c:166](O)[cH:100][c:164](O)[c:106]1[c:182]2=O)[cH:130][c:124]3[C@@H:70](O)[C@@H:77]4O', '27 30 C:206 22.98 -14.22 C:205 23.97 -12.50 O 15.36 -12.87 O 10.49 -8.67 O 12.93 -12.87 O 21.40 -9.37 O 23.83 -10.77 C:106 17.79 -12.87 C:105 18.98 -13.57 C:2 16.58 -9.37 C:6 11.71 -10.77 C:102 18.98 -10.77 C:8 12.93 -8.67 O 21.40 -13.57 O 15.36 -8.67 C:7 11.71 -9.37 C:5 12.93 -11.47 C:101 17.79 -11.47 C:104 20.19 -12.87 C:3 16.58 -10.77 C:103 20.19 -11.47 C:4 15.36 -11.47 C:9 14.15 -9.37 C:10 14.15 -10.77 C:204 21.40 -10.77 C:203 22.62 -11.47 C:202 22.62 -12.87 1 27 1 2 27 1 3 22 2 4 16 1 5 17 1 25 6 -1 26 7 -2 8 9 1 8 18 2 9 19 2 10 15 1 10 20 2 11 16 1 11 17 2 12 18 1 12 21 2 13 16 2 13 23 1 14 19 1 14 27 1 15 23 1 17 24 1 18 20 1 19 21 1 20 22 1 21 25 1 22 24 1 23 24 2 25 26 1 26 27 1', '27 30 C 22.98 -14.22 C 23.97 -12.50 O 15.36 -12.87 O 10.49 -8.67 O 12.93 -12.87 O 21.40 -9.37 O 23.83 -10.77 C 17.79 -12.87 C 18.98 -13.57 C 16.58 -9.37 C 11.71 -10.77 C 18.98 -10.77 C 12.93 -8.67 O 21.40 -13.57 O 15.36 -8.67 C 11.71 -9.37 C 12.93 -11.47 C 17.79 -11.47 C 20.19 -12.87 C 16.58 -10.77 C 20.19 -11.47 C 15.36 -11.47 C 14.15 -9.37 C 14.15 -10.77 C 21.40 -10.77 C 22.62 -11.47 C 22.62 -12.87 1 27 1 2 27 1 3 22 2 4 16 1 5 17 1 25 6 -1 26 7 -2 8 9 1 8 18 2 9 19 2 10 15 1 10 20 2 11 16 1 11 17 2 12 18 1 12 21 2 13 16 2 13 23 1 14 19 1 14 27 1 15 23 1 17 24 1 18 20 1 19 21 1 20 22 1 21 25 1 22 24 1 23 24 2 25 26 1 26 27 1', '27 30 C:19 22.98 -14.22 C:27 23.97 -12.50 O 15.36 -12.87 O 10.49 -8.67 O 12.93 -12.87 O 21.40 -9.37 O 23.83 -10.77 C:129 17.79 -12.87 C:118 18.98 -13.57 C:155 16.58 -9.37 C:100 11.71 -10.77 C:130 18.98 -10.77 C:95 12.93 -8.67 O 21.40 -13.57 O 15.36 -8.67 C:166 11.71 -9.37 C:164 12.93 -11.47 C:125 17.79 -11.47 C:154 20.19 -12.87 C:125 16.58 -10.77 C:124 20.19 -11.47 C:182 15.36 -11.47 C:160 14.15 -9.37 C:106 14.15 -10.77 C:70 21.40 -10.77 C:77 22.62 -11.47 C:79 22.62 -12.87 1 27 1 2 27 1 3 22 2 4 16 1 5 17 1 25 6 -1 26 7 -2 8 9 1 8 18 2 9 19 2 10 15 1 10 20 2 11 16 1 11 17 2 12 18 1 12 21 2 13 16 2 13 23 1 14 19 1 14 27 1 15 23 1 17 24 1 18 20 1 19 21 1 20 22 1 21 25 1 22 24 1 23 24 2 25 26 1 26 27 1', 'C20H18O7', 370.21, 'M', 'np00_504_1 ', 4470, '', '', '1', 47, NULL, NULL),
(17782, '(6aS,11aS)-2-Hydroxyleiocarpin', '', 'Flavonoids', 'Pterocarpanoids', '', '[H][C@:6001]36[CH2:6]O[c:4001]2[c:4]1[CH:101]=[CH:102][C:103]([CH3:105])([CH3:104])O[c:3]1[c:2](O)[cH:1][c:11002]2[C@@:11001]3([H])O[c:10001]5[cH:10][c:9]4O[CH2:8001]O[c:8]4[cH:7][c:6002]56', '[H][C@]36COc2c1C=CC(C)(C)Oc1c(O)cc2[C@@]3([H])Oc5cc4OCOc4cc56', '[H][C@:41]36[CH2:67]O[c:145]2[c:110]1[CH:117]=[CH:129][C:77]([CH3:28])([CH3:28])O[c:140]1[c:140](O)[cH:115][c:112]2[C@@:79]3([H])O[c:154]5[cH:94][c:148]4O[CH2:101]O[c:142]4[cH:105][c:118]56', '29 34 H 18.50 -12.80 H 17.26 -11.46 C:105 10.97 -8.61 C:104 11.97 -6.90 O 12.29 -12.44 C:101 14.78 -8.25 C:102 13.52 -7.55 C:1 14.78 -12.49 C:10 19.86 -15.24 C:7 21.02 -12.58 C:8001 23.54 -15.30 C:6 18.50 -10.36 O 22.33 -15.99 O 23.25 -13.93 O 17.26 -9.65 O 12.32 -9.65 O 17.56 -13.90 C:2 13.52 -11.77 C:4 14.78 -9.65 C:9 21.28 -15.08 C:8 21.87 -13.76 C:10001 19.02 -14.06 C:6002 19.60 -12.74 C:11002 16.02 -11.77 C:3 13.52 -10.36 C:4001 16.02 -10.36 C:103 12.32 -8.25 C:6001 18.50 -11.77 C:11001 17.26 -12.49 28 1 -1 29 2 -1 3 27 1 4 27 1 5 18 1 6 7 2 6 19 1 7 27 1 8 18 1 8 24 2 9 20 2 9 22 1 10 21 2 10 23 1 11 13 1 11 14 1 12 15 1 12 28 1 13 20 1 14 21 1 15 26 1 16 25 1 16 27 1 17 22 1 17 29 1 18 25 2 19 25 1 19 26 2 20 21 1 22 23 2 23 28 1 24 26 1 24 29 1 28 29 1', '29 34 H 18.50 -12.80 H 17.26 -11.46 C 10.97 -8.61 C 11.97 -6.90 O 12.29 -12.44 C 14.78 -8.25 C 13.52 -7.55 C 14.78 -12.49 C 19.86 -15.24 C 21.02 -12.58 C 23.54 -15.30 C 18.50 -10.36 O 22.33 -15.99 O 23.25 -13.93 O 17.26 -9.65 O 12.32 -9.65 O 17.56 -13.90 C 13.52 -11.77 C 14.78 -9.65 C 21.28 -15.08 C 21.87 -13.76 C 19.02 -14.06 C 19.60 -12.74 C 16.02 -11.77 C 13.52 -10.36 C 16.02 -10.36 C 12.32 -8.25 C 18.50 -11.77 C 17.26 -12.49 28 1 -1 29 2 -1 3 27 1 4 27 1 5 18 1 6 7 2 6 19 1 7 27 1 8 18 1 8 24 2 9 20 2 9 22 1 10 21 2 10 23 1 11 13 1 11 14 1 12 15 1 12 28 1 13 20 1 14 21 1 15 26 1 16 25 1 16 27 1 17 22 1 17 29 1 18 25 2 19 25 1 19 26 2 20 21 1 22 23 2 23 28 1 24 26 1 24 29 1 28 29 1', '29 34 H 18.50 -12.80 H 17.26 -11.46 C:28 10.97 -8.61 C:28 11.97 -6.90 O 12.29 -12.44 C:117 14.78 -8.25 C:129 13.52 -7.55 C:115 14.78 -12.49 C:94 19.86 -15.24 C:105 21.02 -12.58 C:101 23.54 -15.30 C:67 18.50 -10.36 O 22.33 -15.99 O 23.25 -13.93 O 17.26 -9.65 O 12.32 -9.65 O 17.56 -13.90 C:140 13.52 -11.77 C:110 14.78 -9.65 C:148 21.28 -15.08 C:142 21.87 -13.76 C:154 19.02 -14.06 C:118 19.60 -12.74 C:112 16.02 -11.77 C:140 13.52 -10.36 C:145 16.02 -10.36 C:77 12.32 -8.25 C:41 18.50 -11.77 C:79 17.26 -12.49 28 1 -1 29 2 -1 3 27 1 4 27 1 5 18 1 6 7 2 6 19 1 7 27 1 8 18 1 8 24 2 9 20 2 9 22 1 10 21 2 10 23 1 11 13 1 11 14 1 12 15 1 12 28 1 13 20 1 14 21 1 15 26 1 16 25 1 16 27 1 17 22 1 17 29 1 18 25 2 19 25 1 19 26 2 20 21 1 22 23 2 23 28 1 24 26 1 24 29 1 28 29 1', 'C21H18O6', 366.237, 'C', 'np06_1649_1', 4471, '', '', '1', 47, NULL, NULL),
(17783, 'Discoloranone A', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:206][C:202]5([CH3:205])[CH:203]=[CH:204][c:8]3[c:7]([cH:6][c:5](O)[c:10]4[C:4](=O)[CH:3]([c:101]2[cH:106][c:105]1O[CH2:104001]O[c:104]1[cH:103][c:102]2O)[CH2:2]O[c:9]34)O5', 'CC5(C)C=Cc3c(cc(O)c4C(=O)C(c2cc1OCOc1cc2O)COc34)O5', '[CH3:29][C:79]5([CH3:29])[CH:127]=[CH:116][c:102]3[c:164]([cH:98][c:165](O)[c:102]4[C:197](=O)[CH:45]([c:115]2[cH:107][c:143]1O[CH2:102]O[c:149]1[cH:101][c:151]2O)[CH2:70]O[c:157]34)O5', '28 32 C:206 11.20 -8.54 C:205 12.20 -6.84 O 17.38 -13.79 O 21.03 -10.33 O 14.95 -13.82 C:204 14.95 -8.19 C:203 13.72 -7.49 C:103 22.22 -12.46 C:6 13.72 -11.73 C:106 19.80 -13.83 C:104001 22.69 -16.04 C:2 18.60 -10.32 O 23.26 -14.76 O 21.30 -15.90 O 17.38 -9.61 O 12.54 -9.61 C:4 17.38 -12.42 C:102 21.03 -11.73 C:5 14.94 -12.42 C:8 14.95 -9.61 C:104 22.22 -13.83 C:105 21.00 -14.54 C:7 13.72 -10.32 C:101 19.80 -12.42 C:9 16.15 -10.32 C:10 16.15 -11.73 C:3 18.60 -11.73 C:202 12.54 -8.19 1 28 1 2 28 1 3 17 2 4 18 1 5 19 1 6 7 2 6 20 1 7 28 1 8 18 1 8 21 2 9 19 2 9 23 1 10 22 2 10 24 1 11 13 1 11 14 1 12 15 1 12 27 1 13 21 1 14 22 1 15 25 1 16 23 1 16 28 1 17 26 1 17 27 1 18 24 2 19 26 1 20 23 2 20 25 1 21 22 1 24 27 1 25 26 2', '28 32 C 11.20 -8.54 C 12.20 -6.84 O 17.38 -13.79 O 21.03 -10.33 O 14.95 -13.82 C 14.95 -8.19 C 13.72 -7.49 C 22.22 -12.46 C 13.72 -11.73 C 19.80 -13.83 C 22.69 -16.04 C 18.60 -10.32 O 23.26 -14.76 O 21.30 -15.90 O 17.38 -9.61 O 12.54 -9.61 C 17.38 -12.42 C 21.03 -11.73 C 14.94 -12.42 C 14.95 -9.61 C 22.22 -13.83 C 21.00 -14.54 C 13.72 -10.32 C 19.80 -12.42 C 16.15 -10.32 C 16.15 -11.73 C 18.60 -11.73 C 12.54 -8.19 1 28 1 2 28 1 3 17 2 4 18 1 5 19 1 6 7 2 6 20 1 7 28 1 8 18 1 8 21 2 9 19 2 9 23 1 10 22 2 10 24 1 11 13 1 11 14 1 12 15 1 12 27 1 13 21 1 14 22 1 15 25 1 16 23 1 16 28 1 17 26 1 17 27 1 18 24 2 19 26 1 20 23 2 20 25 1 21 22 1 24 27 1 25 26 2', '28 32 C:29 11.20 -8.54 C:29 12.20 -6.84 O 17.38 -13.79 O 21.03 -10.33 O 14.95 -13.82 C:116 14.95 -8.19 C:127 13.72 -7.49 C:101 22.22 -12.46 C:98 13.72 -11.73 C:107 19.80 -13.83 C:102 22.69 -16.04 C:70 18.60 -10.32 O 23.26 -14.76 O 21.30 -15.90 O 17.38 -9.61 O 12.54 -9.61 C:197 17.38 -12.42 C:151 21.03 -11.73 C:165 14.94 -12.42 C:102 14.95 -9.61 C:149 22.22 -13.83 C:143 21.00 -14.54 C:164 13.72 -10.32 C:115 19.80 -12.42 C:157 16.15 -10.32 C:102 16.15 -11.73 C:45 18.60 -11.73 C:79 12.54 -8.19 1 28 1 2 28 1 3 17 2 4 18 1 5 19 1 6 7 2 6 20 1 7 28 1 8 18 1 8 21 2 9 19 2 9 23 1 10 22 2 10 24 1 11 13 1 11 14 1 12 15 1 12 27 1 13 21 1 14 22 1 15 25 1 16 23 1 16 28 1 17 26 1 17 27 1 18 24 2 19 26 1 20 23 2 20 25 1 21 22 1 24 27 1 25 26 2', 'C21H18O7', 382.22, 'C', 'np06_1649_2', 4471, '', '', '1', 47, NULL, NULL),
(17784, '(3S)-Isodiscoloranone A', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:205][C:202]5([CH3:206])[CH:203]=[CH:204][c:6]4[c:5](O)[c:10]3[C:4](=O)[C@@H:3]([c:101]2[cH:106][c:105]1O[CH2:104001]O[c:104]1[cH:103][c:102]2O)[CH2:2]O[c:9]3[cH:8][c:7]4O5', 'CC5(C)C=Cc4c(O)c3C(=O)[C@@H](c2cc1OCOc1cc2O)COc3cc4O5', '[CH3:29][C:79]5([CH3:29])[CH:127]=[CH:115][c:104]4[c:160](O)[c:102]3[C:197](=O)[C@@H:45]([c:115]2[cH:107][c:143]1O[CH2:102]O[c:149]1[cH:101][c:151]2O)[CH2:70]O[c:163]3[cH:97][c:164]4O5', '28 32 C:205 11.57 -7.87 C:206 10.58 -9.57 O 18.02 -12.71 O 21.67 -9.21 O 15.57 -12.71 C:204 13.15 -11.32 C:203 11.93 -10.62 C:103 22.85 -11.36 C:8 15.57 -8.51 C:106 20.44 -12.71 C:104001 23.32 -14.93 C:2 19.24 -9.21 O 23.89 -13.66 O 21.93 -14.80 O 18.02 -8.51 O 13.15 -8.51 C:4 18.02 -11.32 C:102 21.67 -10.62 C:5 15.57 -11.32 C:6 14.36 -10.62 C:104 22.85 -12.71 C:105 21.64 -13.44 C:7 14.36 -9.21 C:9 16.79 -9.21 C:101 20.44 -11.32 C:10 16.79 -10.62 C:3 19.24 -10.62 C:202 11.93 -9.21 1 28 1 2 28 1 3 17 2 4 18 1 5 19 1 6 7 2 6 20 1 7 28 1 8 18 1 8 21 2 9 23 2 9 24 1 10 22 2 10 25 1 11 13 1 11 14 1 12 15 1 12 27 1 13 21 1 14 22 1 15 24 1 16 23 1 16 28 1 17 26 1 17 27 1 18 25 2 19 20 2 19 26 1 20 23 1 21 22 1 24 26 2 27 25 -2', '28 32 C 11.57 -7.87 C 10.58 -9.57 O 18.02 -12.71 O 21.67 -9.21 O 15.57 -12.71 C 13.15 -11.32 C 11.93 -10.62 C 22.85 -11.36 C 15.57 -8.51 C 20.44 -12.71 C 23.32 -14.93 C 19.24 -9.21 O 23.89 -13.66 O 21.93 -14.80 O 18.02 -8.51 O 13.15 -8.51 C 18.02 -11.32 C 21.67 -10.62 C 15.57 -11.32 C 14.36 -10.62 C 22.85 -12.71 C 21.64 -13.44 C 14.36 -9.21 C 16.79 -9.21 C 20.44 -11.32 C 16.79 -10.62 C 19.24 -10.62 C 11.93 -9.21 1 28 1 2 28 1 3 17 2 4 18 1 5 19 1 6 7 2 6 20 1 7 28 1 8 18 1 8 21 2 9 23 2 9 24 1 10 22 2 10 25 1 11 13 1 11 14 1 12 15 1 12 27 1 13 21 1 14 22 1 15 24 1 16 23 1 16 28 1 17 26 1 17 27 1 18 25 2 19 20 2 19 26 1 20 23 1 21 22 1 24 26 2 27 25 -2', '28 32 C:29 11.57 -7.87 C:29 10.58 -9.57 O 18.02 -12.71 O 21.67 -9.21 O 15.57 -12.71 C:115 13.15 -11.32 C:127 11.93 -10.62 C:101 22.85 -11.36 C:97 15.57 -8.51 C:107 20.44 -12.71 C:102 23.32 -14.93 C:70 19.24 -9.21 O 23.89 -13.66 O 21.93 -14.80 O 18.02 -8.51 O 13.15 -8.51 C:197 18.02 -11.32 C:151 21.67 -10.62 C:160 15.57 -11.32 C:104 14.36 -10.62 C:149 22.85 -12.71 C:143 21.64 -13.44 C:164 14.36 -9.21 C:163 16.79 -9.21 C:115 20.44 -11.32 C:102 16.79 -10.62 C:45 19.24 -10.62 C:79 11.93 -9.21 1 28 1 2 28 1 3 17 2 4 18 1 5 19 1 6 7 2 6 20 1 7 28 1 8 18 1 8 21 2 9 23 2 9 24 1 10 22 2 10 25 1 11 13 1 11 14 1 12 15 1 12 27 1 13 21 1 14 22 1 15 24 1 16 23 1 16 28 1 17 26 1 17 27 1 18 25 2 19 20 2 19 26 1 20 23 1 21 22 1 24 26 2 27 25 -2', 'C21H18O7', 382.22, 'C', 'np06_1649_3', 4471, '', '', '1', 47, NULL, NULL),
(17785, '(3S)-Discoloranone B', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([C@H:3]3[CH2:2]O[c:9]2[c:8]1[CH:204]=[CH:203][C:202]([CH3:206])([CH2:205][CH2:207][CH:208]=[C:209]([CH3:210])[CH3:211])O[c:7]1[cH:6][c:5](O)[c:10]2[C:4]3=O)[c:102](O)[c:103]4O', 'COc4ccc([C@H]3COc2c1C=CC(C)(CCC=C(C)C)Oc1cc(O)c2C3=O)c(O)c4O', '[CH3:56]O[c:147]4[cH:104][cH:119][c:115]([C@H:46]3[CH2:70]O[c:157]2[c:102]1[CH:116]=[CH:125][C:81]([CH3:27])([CH2:42][CH2:23][CH:124]=[C:132]([CH3:18])[CH3:26])O[c:163]1[cH:97][c:164](O)[c:103]2[C:197]3=O)[c:143](O)[c:133]4O', '33 36 C:104001 23.36 -18.26 C:210 15.12 -6.26 C:211 13.43 -4.54 C:206 11.11 -10.91 O 17.28 -16.16 O 14.85 -16.20 O 23.36 -14.18 O 20.94 -12.71 C:204 14.85 -10.56 C:203 13.62 -9.86 C:208 12.77 -6.87 C:105 20.91 -16.91 C:106 19.71 -16.20 C:6 13.62 -14.11 C:207 13.11 -8.24 C:205 12.11 -9.21 C:2 18.50 -12.69 O 23.36 -16.86 O 17.28 -11.98 O 12.45 -11.98 C:209 13.77 -5.89 C:4 17.28 -14.80 C:5 14.85 -14.80 C:103 22.13 -14.84 C:102 20.94 -14.11 C:8 14.85 -11.98 C:104 22.13 -16.20 C:7 13.62 -12.69 C:101 19.71 -14.80 C:9 16.05 -12.69 C:10 16.05 -14.11 C:3 18.50 -14.11 C:202 12.45 -10.56 1 18 1 2 21 1 3 21 1 4 33 1 5 22 2 6 23 1 7 24 1 8 25 1 9 10 2 9 26 1 10 33 1 11 15 1 11 21 2 12 13 2 12 27 1 13 29 1 14 23 2 14 28 1 15 16 1 16 33 1 17 19 1 17 32 1 18 27 1 19 30 1 20 28 1 20 33 1 22 31 1 22 32 1 23 31 1 24 25 1 24 27 2 25 29 2 26 28 2 26 30 1 32 29 -2 30 31 2', '33 36 C 23.36 -18.26 C 15.12 -6.26 C 13.43 -4.54 C 11.11 -10.91 O 17.28 -16.16 O 14.85 -16.20 O 23.36 -14.18 O 20.94 -12.71 C 14.85 -10.56 C 13.62 -9.86 C 12.77 -6.87 C 20.91 -16.91 C 19.71 -16.20 C 13.62 -14.11 C 13.11 -8.24 C 12.11 -9.21 C 18.50 -12.69 O 23.36 -16.86 O 17.28 -11.98 O 12.45 -11.98 C 13.77 -5.89 C 17.28 -14.80 C 14.85 -14.80 C 22.13 -14.84 C 20.94 -14.11 C 14.85 -11.98 C 22.13 -16.20 C 13.62 -12.69 C 19.71 -14.80 C 16.05 -12.69 C 16.05 -14.11 C 18.50 -14.11 C 12.45 -10.56 1 18 1 2 21 1 3 21 1 4 33 1 5 22 2 6 23 1 7 24 1 8 25 1 9 10 2 9 26 1 10 33 1 11 15 1 11 21 2 12 13 2 12 27 1 13 29 1 14 23 2 14 28 1 15 16 1 16 33 1 17 19 1 17 32 1 18 27 1 19 30 1 20 28 1 20 33 1 22 31 1 22 32 1 23 31 1 24 25 1 24 27 2 25 29 2 26 28 2 26 30 1 32 29 -2 30 31 2', '33 36 C:56 23.36 -18.26 C:18 15.12 -6.26 C:26 13.43 -4.54 C:27 11.11 -10.91 O 17.28 -16.16 O 14.85 -16.20 O 23.36 -14.18 O 20.94 -12.71 C:116 14.85 -10.56 C:125 13.62 -9.86 C:124 12.77 -6.87 C:104 20.91 -16.91 C:119 19.71 -16.20 C:97 13.62 -14.11 C:23 13.11 -8.24 C:42 12.11 -9.21 C:70 18.50 -12.69 O 23.36 -16.86 O 17.28 -11.98 O 12.45 -11.98 C:132 13.77 -5.89 C:197 17.28 -14.80 C:164 14.85 -14.80 C:133 22.13 -14.84 C:143 20.94 -14.11 C:102 14.85 -11.98 C:147 22.13 -16.20 C:163 13.62 -12.69 C:115 19.71 -14.80 C:157 16.05 -12.69 C:103 16.05 -14.11 C:46 18.50 -14.11 C:81 12.45 -10.56 1 18 1 2 21 1 3 21 1 4 33 1 5 22 2 6 23 1 7 24 1 8 25 1 9 10 2 9 26 1 10 33 1 11 15 1 11 21 2 12 13 2 12 27 1 13 29 1 14 23 2 14 28 1 15 16 1 16 33 1 17 19 1 17 32 1 18 27 1 19 30 1 20 28 1 20 33 1 22 31 1 22 32 1 23 31 1 24 25 1 24 27 2 25 29 2 26 28 2 26 30 1 32 29 -2 30 31 2', 'C26H28O7', 452.274, 'C', 'np06_1649_4', 4471, '', '', '1', 47, NULL, NULL),
(17786, '(3S)-Isodiscoloranone B', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavanones', '[CH3:104001]O[c:104]4[cH:105][cH:106][c:101]([C@H:3]3[CH2:2]O[c:9]2[cH:8][c:7]1O[C:202]([CH3:205])([CH2:206][CH2:207][CH:208]=[C:209]([CH3:211])[CH3:210])[CH:203]=[CH:204][c:6]1[c:5](O)[c:10]2[C:4]3=O)[c:102](O)[c:103]4O', 'COc4ccc([C@H]3COc2cc1OC(C)(CCC=C(C)C)C=Cc1c(O)c2C3=O)c(O)c4O', '[CH3:56]O[c:147]4[cH:104][cH:119][c:115]([C@H:46]3[CH2:70]O[c:163]2[cH:96][c:163]1O[C:81]([CH3:27])([CH2:42][CH2:23][CH:124]=[C:132]([CH3:26])[CH3:18])[CH:125]=[CH:116][c:103]1[c:159](O)[c:103]2[C:197]3=O)[c:143](O)[c:133]4O', '33 36 C:104001 26.32 -15.47 C:211 8.14 -9.04 C:210 9.85 -7.33 C:205 13.81 -8.60 O 20.24 -13.44 O 26.32 -11.44 O 23.89 -9.94 O 17.79 -13.44 C:204 15.38 -12.05 C:203 14.17 -11.35 C:208 10.47 -9.67 C:105 23.86 -14.17 C:106 22.66 -13.44 C:8 17.79 -9.24 C:207 11.83 -9.31 C:206 12.82 -10.30 C:2 21.46 -9.94 O 26.32 -14.07 O 20.24 -9.24 O 15.38 -9.24 C:209 9.49 -8.68 C:4 20.24 -12.05 C:103 25.07 -12.09 C:102 23.89 -11.35 C:5 17.79 -12.05 C:6 16.59 -11.35 C:104 25.07 -13.44 C:7 16.59 -9.94 C:9 19.01 -9.94 C:101 22.66 -12.05 C:10 19.01 -11.35 C:3 21.46 -11.35 C:202 14.17 -9.94 1 18 1 2 21 1 3 21 1 4 33 1 5 22 2 6 23 1 7 24 1 8 25 1 9 10 2 9 26 1 10 33 1 11 15 1 11 21 2 12 13 2 12 27 1 13 30 1 14 28 2 14 29 1 15 16 1 16 33 1 17 19 1 17 32 1 18 27 1 19 29 1 20 28 1 20 33 1 22 31 1 22 32 1 23 24 1 23 27 2 24 30 2 25 26 2 25 31 1 26 28 1 29 31 2 32 30 -2', '33 36 C 26.32 -15.47 C 8.14 -9.04 C 9.85 -7.33 C 13.81 -8.60 O 20.24 -13.44 O 26.32 -11.44 O 23.89 -9.94 O 17.79 -13.44 C 15.38 -12.05 C 14.17 -11.35 C 10.47 -9.67 C 23.86 -14.17 C 22.66 -13.44 C 17.79 -9.24 C 11.83 -9.31 C 12.82 -10.30 C 21.46 -9.94 O 26.32 -14.07 O 20.24 -9.24 O 15.38 -9.24 C 9.49 -8.68 C 20.24 -12.05 C 25.07 -12.09 C 23.89 -11.35 C 17.79 -12.05 C 16.59 -11.35 C 25.07 -13.44 C 16.59 -9.94 C 19.01 -9.94 C 22.66 -12.05 C 19.01 -11.35 C 21.46 -11.35 C 14.17 -9.94 1 18 1 2 21 1 3 21 1 4 33 1 5 22 2 6 23 1 7 24 1 8 25 1 9 10 2 9 26 1 10 33 1 11 15 1 11 21 2 12 13 2 12 27 1 13 30 1 14 28 2 14 29 1 15 16 1 16 33 1 17 19 1 17 32 1 18 27 1 19 29 1 20 28 1 20 33 1 22 31 1 22 32 1 23 24 1 23 27 2 24 30 2 25 26 2 25 31 1 26 28 1 29 31 2 32 30 -2', '33 36 C:56 26.32 -15.47 C:26 8.14 -9.04 C:18 9.85 -7.33 C:27 13.81 -8.60 O 20.24 -13.44 O 26.32 -11.44 O 23.89 -9.94 O 17.79 -13.44 C:116 15.38 -12.05 C:125 14.17 -11.35 C:124 10.47 -9.67 C:104 23.86 -14.17 C:119 22.66 -13.44 C:96 17.79 -9.24 C:23 11.83 -9.31 C:42 12.82 -10.30 C:70 21.46 -9.94 O 26.32 -14.07 O 20.24 -9.24 O 15.38 -9.24 C:132 9.49 -8.68 C:197 20.24 -12.05 C:133 25.07 -12.09 C:143 23.89 -11.35 C:159 17.79 -12.05 C:103 16.59 -11.35 C:147 25.07 -13.44 C:163 16.59 -9.94 C:163 19.01 -9.94 C:115 22.66 -12.05 C:103 19.01 -11.35 C:46 21.46 -11.35 C:81 14.17 -9.94 1 18 1 2 21 1 3 21 1 4 33 1 5 22 2 6 23 1 7 24 1 8 25 1 9 10 2 9 26 1 10 33 1 11 15 1 11 21 2 12 13 2 12 27 1 13 30 1 14 28 2 14 29 1 15 16 1 16 33 1 17 19 1 17 32 1 18 27 1 19 29 1 20 28 1 20 33 1 22 31 1 22 32 1 23 24 1 23 27 2 24 30 2 25 26 2 25 31 1 26 28 1 29 31 2 32 30 -2', 'C26H28O7', 452.274, 'C', 'np06_1649_5', 4471, '', '', '1', 47, NULL, NULL),
(17787, '', '5,7,3'',4''-Tetrahydroxy-2''-(3,3-dimethylallyl)isoflavone', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:205][C:203]([CH3:204])=[CH:202][CH2:201][c:102]1[c:103](O)[c:104](O)[cH:105][cH:106][c:101]1[c:3]3[cH:2]o[c:9]2[cH:8][c:7](O)[cH:6][c:5](O)[c:10]2[c:4]3=O', 'CC(C)=CCc1c(O)c(O)ccc1c3coc2cc(O)cc(O)c2c3=O', '[CH3:26][C:131]([CH3:18])=[CH:124][CH2:27][c:129]1[c:144](O)[c:146](O)[cH:113][cH:123][c:124]1[c:125]3[cH:155]o[c:159]2[cH:95][c:165](O)[cH:100][c:164](O)[c:106]2[c:182]3=O', '26 28 C:205 22.69 -7.93 C:204 20.29 -7.95 O 16.65 -14.25 O 11.81 -10.05 O 22.72 -14.94 O 14.22 -14.25 O 22.72 -12.15 C:202 21.50 -10.04 C:105 20.29 -14.96 C:106 19.09 -14.25 C:2 17.89 -10.75 C:6 13.03 -12.15 C:8 14.22 -10.05 C:201 20.28 -10.75 O 16.65 -10.05 C:203 21.50 -8.64 C:7 13.03 -10.75 C:104 21.50 -14.25 C:5 14.22 -12.85 C:103 21.50 -12.85 C:101 19.09 -12.85 C:102 20.29 -12.15 C:3 17.89 -12.15 C:4 16.65 -12.85 C:9 15.47 -10.75 C:10 15.47 -12.15 1 16 1 2 16 1 3 24 2 4 17 1 5 18 1 6 19 1 7 20 1 8 14 1 8 16 2 9 10 1 9 18 2 10 21 2 11 15 1 11 23 2 12 17 1 12 19 2 13 17 2 13 25 1 14 22 1 15 25 1 18 20 1 19 26 1 20 22 2 21 22 1 21 23 1 23 24 1 24 26 1 25 26 2', '26 28 C 22.69 -7.93 C 20.29 -7.95 O 16.65 -14.25 O 11.81 -10.05 O 22.72 -14.94 O 14.22 -14.25 O 22.72 -12.15 C 21.50 -10.04 C 20.29 -14.96 C 19.09 -14.25 C 17.89 -10.75 C 13.03 -12.15 C 14.22 -10.05 C 20.28 -10.75 O 16.65 -10.05 C 21.50 -8.64 C 13.03 -10.75 C 21.50 -14.25 C 14.22 -12.85 C 21.50 -12.85 C 19.09 -12.85 C 20.29 -12.15 C 17.89 -12.15 C 16.65 -12.85 C 15.47 -10.75 C 15.47 -12.15 1 16 1 2 16 1 3 24 2 4 17 1 5 18 1 6 19 1 7 20 1 8 14 1 8 16 2 9 10 1 9 18 2 10 21 2 11 15 1 11 23 2 12 17 1 12 19 2 13 17 2 13 25 1 14 22 1 15 25 1 18 20 1 19 26 1 20 22 2 21 22 1 21 23 1 23 24 1 24 26 1 25 26 2', '26 28 C:26 22.69 -7.93 C:18 20.29 -7.95 O 16.65 -14.25 O 11.81 -10.05 O 22.72 -14.94 O 14.22 -14.25 O 22.72 -12.15 C:124 21.50 -10.04 C:113 20.29 -14.96 C:123 19.09 -14.25 C:155 17.89 -10.75 C:100 13.03 -12.15 C:95 14.22 -10.05 C:27 20.28 -10.75 O 16.65 -10.05 C:131 21.50 -8.64 C:165 13.03 -10.75 C:146 21.50 -14.25 C:164 14.22 -12.85 C:144 21.50 -12.85 C:124 19.09 -12.85 C:129 20.29 -12.15 C:125 17.89 -12.15 C:182 16.65 -12.85 C:159 15.47 -10.75 C:106 15.47 -12.15 1 16 1 2 16 1 3 24 2 4 17 1 5 18 1 6 19 1 7 20 1 8 14 1 8 16 2 9 10 1 9 18 2 10 21 2 11 15 1 11 23 2 12 17 1 12 19 2 13 17 2 13 25 1 14 22 1 15 25 1 18 20 1 19 26 1 20 22 2 21 22 1 21 23 1 23 24 1 24 26 1 25 26 2', 'C20H18O6', 354.21, 'A', 'np06_43_1a', 4472, '', '', '1', 47, NULL, NULL),
(17788, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:204][C:203]4([CH3:205])[CH2:202][CH2:201][c:102]3[c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[c:4]2=O)[cH:106][cH:105][c:104](O)[c:103]3O4', 'CC4(C)CCc3c(c2coc1cc(O)cc(O)c1c2=O)ccc(O)c3O4', '[CH3:27][C:75]4([CH3:27])[CH2:33][CH2:21][c:123]3[c:123]([c:125]2[cH:156]o[c:159]1[cH:95][c:165](O)[cH:100][c:164](O)[c:106]1[c:182]2=O)[cH:123][cH:113][c:148](O)[c:142]3O4', '26 29 C:204 22.40 -8.67 C:205 23.39 -10.38 O 15.98 -13.52 O 11.14 -9.32 O 22.04 -14.23 O 13.55 -13.52 C:105 19.61 -14.23 C:106 18.42 -13.52 C:2 17.22 -10.02 C:6 12.35 -11.42 C:8 13.55 -9.32 C:201 19.61 -10.02 C:202 20.82 -9.32 O 22.04 -11.42 O 15.98 -9.32 C:7 12.35 -10.02 C:104 20.82 -13.52 C:5 13.55 -12.12 C:101 18.42 -12.12 C:3 17.22 -11.42 C:102 19.61 -11.42 C:103 20.82 -12.12 C:4 15.98 -12.12 C:9 14.80 -10.02 C:10 14.80 -11.42 C:203 22.04 -10.02 1 26 1 2 26 1 3 23 2 4 16 1 5 17 1 6 18 1 7 8 1 7 17 2 8 19 2 9 15 1 9 20 2 10 16 1 10 18 2 11 16 2 11 24 1 12 13 1 12 21 1 13 26 1 14 22 1 14 26 1 15 24 1 17 22 1 18 25 1 19 20 1 19 21 1 20 23 1 21 22 2 23 25 1 24 25 2', '26 29 C 22.40 -8.67 C 23.39 -10.38 O 15.98 -13.52 O 11.14 -9.32 O 22.04 -14.23 O 13.55 -13.52 C 19.61 -14.23 C 18.42 -13.52 C 17.22 -10.02 C 12.35 -11.42 C 13.55 -9.32 C 19.61 -10.02 C 20.82 -9.32 O 22.04 -11.42 O 15.98 -9.32 C 12.35 -10.02 C 20.82 -13.52 C 13.55 -12.12 C 18.42 -12.12 C 17.22 -11.42 C 19.61 -11.42 C 20.82 -12.12 C 15.98 -12.12 C 14.80 -10.02 C 14.80 -11.42 C 22.04 -10.02 1 26 1 2 26 1 3 23 2 4 16 1 5 17 1 6 18 1 7 8 1 7 17 2 8 19 2 9 15 1 9 20 2 10 16 1 10 18 2 11 16 2 11 24 1 12 13 1 12 21 1 13 26 1 14 22 1 14 26 1 15 24 1 17 22 1 18 25 1 19 20 1 19 21 1 20 23 1 21 22 2 23 25 1 24 25 2', '26 29 C:27 22.40 -8.67 C:27 23.39 -10.38 O 15.98 -13.52 O 11.14 -9.32 O 22.04 -14.23 O 13.55 -13.52 C:113 19.61 -14.23 C:123 18.42 -13.52 C:156 17.22 -10.02 C:100 12.35 -11.42 C:95 13.55 -9.32 C:21 19.61 -10.02 C:33 20.82 -9.32 O 22.04 -11.42 O 15.98 -9.32 C:165 12.35 -10.02 C:148 20.82 -13.52 C:164 13.55 -12.12 C:123 18.42 -12.12 C:125 17.22 -11.42 C:123 19.61 -11.42 C:142 20.82 -12.12 C:182 15.98 -12.12 C:159 14.80 -10.02 C:106 14.80 -11.42 C:75 22.04 -10.02 1 26 1 2 26 1 3 23 2 4 16 1 5 17 1 6 18 1 7 8 1 7 17 2 8 19 2 9 15 1 9 20 2 10 16 1 10 18 2 11 16 2 11 24 1 12 13 1 12 21 1 13 26 1 14 22 1 14 26 1 15 24 1 17 22 1 18 25 1 19 20 1 19 21 1 20 23 1 21 22 2 23 25 1 24 25 2', 'C20H18O6', 354.21, 'A', 'np06_43_1b', 4472, '', '', '1', 47, NULL, NULL),
(17789, '', '2-(2''-Hydroxy-4'',5''-methylenedioxyphenyl)-6-methoxybenzofuran-3-carbaldehyde', 'Aromatics', 'Stilbenes', 'Benzofuranoids', '[CH3:6001]O[c:6]4[cH:5][cH:4][c:9]3[c:3]([CH:3001]=O)[c:2]([c:101]2[cH:106][c:105]1O[CH2:104001]O[c:104]1[cH:103][c:102]2O)o[c:8]3[cH:7]4', 'COc4ccc3c(C=O)c(c2cc1OCOc1cc2O)oc3c4', '[CH3:56]O[c:160]4[cH:109][cH:134][c:110]3[c:118]([CH:188]=O)[c:164]([c:120]2[cH:101][c:147]1O[CH2:103]O[c:148]1[cH:94][c:150]2O)o[c:163]3[cH:101]4', '23 26 C:6001 11.51 -8.25 O 16.00 -14.55 O 18.71 -13.47 C:3001 16.93 -13.50 C:5 12.72 -11.74 C:4 13.94 -12.44 C:103 20.81 -12.26 C:106 19.41 -9.83 C:7 13.94 -9.65 C:104001 23.02 -9.37 O 11.51 -9.65 O 22.87 -10.76 O 21.75 -8.79 O 16.49 -9.91 C:102 19.41 -12.26 C:6 12.72 -10.34 C:104 21.50 -11.04 C:105 20.81 -9.83 C:3 16.49 -12.17 C:101 18.71 -11.04 C:2 17.31 -11.04 C:8 15.15 -10.34 C:9 15.15 -11.74 1 11 1 2 4 2 3 15 1 4 19 1 5 6 2 5 16 1 6 23 1 7 15 1 7 17 2 8 18 2 8 20 1 9 16 2 9 22 1 10 12 1 10 13 1 11 16 1 12 17 1 13 18 1 14 21 1 14 22 1 15 20 2 17 18 1 19 21 2 19 23 1 20 21 1 22 23 2', '23 26 C 11.51 -8.25 O 16.00 -14.55 O 18.71 -13.47 C 16.93 -13.50 C 12.72 -11.74 C 13.94 -12.44 C 20.81 -12.26 C 19.41 -9.83 C 13.94 -9.65 C 23.02 -9.37 O 11.51 -9.65 O 22.87 -10.76 O 21.75 -8.79 O 16.49 -9.91 C 19.41 -12.26 C 12.72 -10.34 C 21.50 -11.04 C 20.81 -9.83 C 16.49 -12.17 C 18.71 -11.04 C 17.31 -11.04 C 15.15 -10.34 C 15.15 -11.74 1 11 1 2 4 2 3 15 1 4 19 1 5 6 2 5 16 1 6 23 1 7 15 1 7 17 2 8 18 2 8 20 1 9 16 2 9 22 1 10 12 1 10 13 1 11 16 1 12 17 1 13 18 1 14 21 1 14 22 1 15 20 2 17 18 1 19 21 2 19 23 1 20 21 1 22 23 2', '23 26 C:56 11.51 -8.25 O 16.00 -14.55 O 18.71 -13.47 C:188 16.93 -13.50 C:109 12.72 -11.74 C:134 13.94 -12.44 C:94 20.81 -12.26 C:101 19.41 -9.83 C:101 13.94 -9.65 C:103 23.02 -9.37 O 11.51 -9.65 O 22.87 -10.76 O 21.75 -8.79 O 16.49 -9.91 C:150 19.41 -12.26 C:160 12.72 -10.34 C:148 21.50 -11.04 C:147 20.81 -9.83 C:118 16.49 -12.17 C:120 18.71 -11.04 C:164 17.31 -11.04 C:163 15.15 -10.34 C:110 15.15 -11.74 1 11 1 2 4 2 3 15 1 4 19 1 5 6 2 5 16 1 6 23 1 7 15 1 7 17 2 8 18 2 8 20 1 9 16 2 9 22 1 10 12 1 10 13 1 11 16 1 12 17 1 13 18 1 14 21 1 14 22 1 15 20 2 17 18 1 19 21 2 19 23 1 20 21 1 22 23 2', 'C17H12O6', 312.178, 'A', 'np06_43_2', 4472, '', '', '1', 47, NULL, NULL),
(17790, 'Fremontin', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH2:203]=[CH:202][C:201]([CH3:205])([CH3:204])[c:102]1[cH:103][c:104](O)[c:105](O)[cH:106][c:101]1[c:3]3[cH:2]o[c:9]2[cH:8][c:7](O)[cH:6][c:5](O)[c:10]2[c:4]3=O', 'C=CC(C)(C)c1cc(O)c(O)cc1c3coc2cc(O)cc(O)c2c3=O', '[CH2:109]=[CH:150][C:42]([CH3:30])([CH3:29])[c:140]1[cH:115][c:146](O)[c:144](O)[cH:121][c:122]1[c:127]3[cH:155]o[c:159]2[cH:94][c:165](O)[cH:100][c:164](O)[c:106]2[c:183]3=O', '26 28 C:203 21.47 -7.59 C:205 19.88 -8.35 C:204 18.89 -10.08 O 16.61 -13.19 O 11.78 -9.00 O 20.25 -15.31 O 22.68 -13.91 O 14.18 -13.19 C:202 21.47 -9.00 C:2 17.85 -9.70 C:6 12.99 -11.10 C:106 19.06 -13.19 C:103 21.47 -11.80 C:8 14.18 -9.00 O 16.61 -9.00 C:7 12.99 -9.70 C:105 20.25 -13.91 C:104 21.47 -13.19 C:5 14.18 -11.80 C:101 19.06 -11.80 C:3 17.85 -11.10 C:102 20.25 -11.10 C:4 16.61 -11.80 C:9 15.43 -9.70 C:10 15.43 -11.10 C:201 20.25 -9.70 1 9 2 2 26 1 3 26 1 4 23 2 5 16 1 6 17 1 7 18 1 8 19 1 9 26 1 10 15 1 10 21 2 11 16 1 11 19 2 12 17 1 12 20 2 13 18 1 13 22 2 14 16 2 14 24 1 15 24 1 17 18 2 19 25 1 20 21 1 20 22 1 21 23 1 22 26 1 23 25 1 24 25 2', '26 28 C 21.47 -7.59 C 19.88 -8.35 C 18.89 -10.08 O 16.61 -13.19 O 11.78 -9.00 O 20.25 -15.31 O 22.68 -13.91 O 14.18 -13.19 C 21.47 -9.00 C 17.85 -9.70 C 12.99 -11.10 C 19.06 -13.19 C 21.47 -11.80 C 14.18 -9.00 O 16.61 -9.00 C 12.99 -9.70 C 20.25 -13.91 C 21.47 -13.19 C 14.18 -11.80 C 19.06 -11.80 C 17.85 -11.10 C 20.25 -11.10 C 16.61 -11.80 C 15.43 -9.70 C 15.43 -11.10 C 20.25 -9.70 1 9 2 2 26 1 3 26 1 4 23 2 5 16 1 6 17 1 7 18 1 8 19 1 9 26 1 10 15 1 10 21 2 11 16 1 11 19 2 12 17 1 12 20 2 13 18 1 13 22 2 14 16 2 14 24 1 15 24 1 17 18 2 19 25 1 20 21 1 20 22 1 21 23 1 22 26 1 23 25 1 24 25 2', '26 28 C:109 21.47 -7.59 C:30 19.88 -8.35 C:29 18.89 -10.08 O 16.61 -13.19 O 11.78 -9.00 O 20.25 -15.31 O 22.68 -13.91 O 14.18 -13.19 C:150 21.47 -9.00 C:155 17.85 -9.70 C:100 12.99 -11.10 C:121 19.06 -13.19 C:115 21.47 -11.80 C:94 14.18 -9.00 O 16.61 -9.00 C:165 12.99 -9.70 C:144 20.25 -13.91 C:146 21.47 -13.19 C:164 14.18 -11.80 C:122 19.06 -11.80 C:127 17.85 -11.10 C:140 20.25 -11.10 C:183 16.61 -11.80 C:159 15.43 -9.70 C:106 15.43 -11.10 C:42 20.25 -9.70 1 9 2 2 26 1 3 26 1 4 23 2 5 16 1 6 17 1 7 18 1 8 19 1 9 26 1 10 15 1 10 21 2 11 16 1 11 19 2 12 17 1 12 20 2 13 18 1 13 22 2 14 16 2 14 24 1 15 24 1 17 18 2 19 25 1 20 21 1 20 22 1 21 23 1 22 26 1 23 25 1 24 25 2', 'C20H18O6', 354.21, 'A', 'np06_43_3a', 4472, '', '', '1', 47, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(17791, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH2:203]=[CH:202][C:201]([CH3:204])([CH3:205])[c:102]1[cH:103][c:104](O[CH3:104001])[c:105](O[CH3:105001])[cH:106][c:101]1[c:3]3[cH:2]o[c:9]2[cH:8][c:7](O[CH3:7001])[cH:6][c:5](O)[c:10]2[c:4]3=O', 'C=CC(C)(C)c1cc(OC)c(OC)cc1c3coc2cc(OC)cc(O)c2c3=O', '[CH2:110]=[CH:149][C:42]([CH3:29])([CH3:30])[c:140]1[cH:111][c:149](O[CH3:56])[c:147](O[CH3:56])[cH:116][c:122]1[c:126]3[cH:154]o[c:158]2[cH:92][c:166](O[CH3:56])[cH:98][c:163](O)[c:106]2[c:182]3=O', '29 31 C:203 21.49 -7.22 C:7001 11.80 -7.22 C:105001 19.05 -15.64 C:104001 22.68 -14.94 C:204 18.91 -9.71 C:205 19.90 -7.97 O 16.64 -12.81 O 14.21 -12.81 C:202 21.49 -8.63 C:2 17.88 -9.33 C:6 13.01 -10.72 C:106 19.08 -12.81 C:103 21.49 -11.42 C:8 14.21 -8.63 O 11.80 -8.63 O 20.27 -14.94 O 22.68 -13.53 O 16.64 -8.63 C:5 14.21 -11.42 C:7 13.01 -9.33 C:105 20.27 -13.53 C:104 21.49 -12.81 C:101 19.08 -11.42 C:3 17.88 -10.72 C:102 20.27 -10.72 C:4 16.64 -11.42 C:9 15.46 -9.33 C:10 15.46 -10.72 C:201 20.27 -9.33 1 9 2 2 15 1 3 16 1 4 17 1 5 29 1 6 29 1 7 26 2 8 19 1 9 29 1 10 18 1 10 24 2 11 19 2 11 20 1 12 21 1 12 23 2 13 22 1 13 25 2 14 20 2 14 27 1 15 20 1 16 21 1 17 22 1 18 27 1 19 28 1 21 22 2 23 24 1 23 25 1 24 26 1 25 29 1 26 28 1 27 28 2', '29 31 C 21.49 -7.22 C 11.80 -7.22 C 19.05 -15.64 C 22.68 -14.94 C 18.91 -9.71 C 19.90 -7.97 O 16.64 -12.81 O 14.21 -12.81 C 21.49 -8.63 C 17.88 -9.33 C 13.01 -10.72 C 19.08 -12.81 C 21.49 -11.42 C 14.21 -8.63 O 11.80 -8.63 O 20.27 -14.94 O 22.68 -13.53 O 16.64 -8.63 C 14.21 -11.42 C 13.01 -9.33 C 20.27 -13.53 C 21.49 -12.81 C 19.08 -11.42 C 17.88 -10.72 C 20.27 -10.72 C 16.64 -11.42 C 15.46 -9.33 C 15.46 -10.72 C 20.27 -9.33 1 9 2 2 15 1 3 16 1 4 17 1 5 29 1 6 29 1 7 26 2 8 19 1 9 29 1 10 18 1 10 24 2 11 19 2 11 20 1 12 21 1 12 23 2 13 22 1 13 25 2 14 20 2 14 27 1 15 20 1 16 21 1 17 22 1 18 27 1 19 28 1 21 22 2 23 24 1 23 25 1 24 26 1 25 29 1 26 28 1 27 28 2', '29 31 C:110 21.49 -7.22 C:56 11.80 -7.22 C:56 19.05 -15.64 C:56 22.68 -14.94 C:29 18.91 -9.71 C:30 19.90 -7.97 O 16.64 -12.81 O 14.21 -12.81 C:149 21.49 -8.63 C:154 17.88 -9.33 C:98 13.01 -10.72 C:116 19.08 -12.81 C:111 21.49 -11.42 C:92 14.21 -8.63 O 11.80 -8.63 O 20.27 -14.94 O 22.68 -13.53 O 16.64 -8.63 C:163 14.21 -11.42 C:166 13.01 -9.33 C:147 20.27 -13.53 C:149 21.49 -12.81 C:122 19.08 -11.42 C:126 17.88 -10.72 C:140 20.27 -10.72 C:182 16.64 -11.42 C:158 15.46 -9.33 C:106 15.46 -10.72 C:42 20.27 -9.33 1 9 2 2 15 1 3 16 1 4 17 1 5 29 1 6 29 1 7 26 2 8 19 1 9 29 1 10 18 1 10 24 2 11 19 2 11 20 1 12 21 1 12 23 2 13 22 1 13 25 2 14 20 2 14 27 1 15 20 1 16 21 1 17 22 1 18 27 1 19 28 1 21 22 2 23 24 1 23 25 1 24 26 1 25 29 1 26 28 1 27 28 2', 'C23H24O6', 396.242, 'C', 'np06_43_3c', 4472, '', '', '1', 47, NULL, NULL),
(17792, 'Glycyrrhisoflavone', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:205][C:203]([CH3:204])=[CH:202][CH2:201][c:103]3[cH:102][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[c:4]2=O)[cH:106][c:105](O)[c:104]3O', 'CC(C)=CCc3cc(c2coc1cc(O)cc(O)c1c2=O)cc(O)c3O', '[CH3:26][C:132]([CH3:18])=[CH:124][CH2:29][c:129]3[cH:122][c:123]([c:124]2[cH:154]o[c:159]1[cH:94][c:165](O)[cH:100][c:164](O)[c:106]1[c:182]2=O)[cH:115][c:144](O)[c:145]3O', '26 28 C:205 22.72 -7.58 C:204 23.93 -9.69 O 15.43 -13.16 O 10.59 -8.99 O 19.06 -15.30 O 13.00 -13.16 O 21.49 -13.88 C:202 21.49 -9.69 C:2 16.67 -9.69 C:6 11.79 -11.07 C:106 17.87 -13.16 C:102 19.06 -11.07 C:8 13.00 -8.99 C:201 21.52 -11.07 O 15.43 -8.99 C:203 22.72 -8.99 C:7 11.79 -9.69 C:105 19.06 -13.88 C:5 13.00 -11.77 C:104 20.30 -13.16 C:101 17.87 -11.77 C:103 20.30 -11.77 C:3 16.67 -11.07 C:4 15.43 -11.77 C:9 14.24 -9.69 C:10 14.24 -11.07 1 16 1 2 16 1 3 24 2 4 17 1 5 18 1 6 19 1 7 20 1 8 14 1 8 16 2 9 15 1 9 23 2 10 17 1 10 19 2 11 18 1 11 21 2 12 21 1 12 22 2 13 17 2 13 25 1 14 22 1 15 25 1 18 20 2 19 26 1 20 22 1 21 23 1 23 24 1 24 26 1 25 26 2', '26 28 C 22.72 -7.58 C 23.93 -9.69 O 15.43 -13.16 O 10.59 -8.99 O 19.06 -15.30 O 13.00 -13.16 O 21.49 -13.88 C 21.49 -9.69 C 16.67 -9.69 C 11.79 -11.07 C 17.87 -13.16 C 19.06 -11.07 C 13.00 -8.99 C 21.52 -11.07 O 15.43 -8.99 C 22.72 -8.99 C 11.79 -9.69 C 19.06 -13.88 C 13.00 -11.77 C 20.30 -13.16 C 17.87 -11.77 C 20.30 -11.77 C 16.67 -11.07 C 15.43 -11.77 C 14.24 -9.69 C 14.24 -11.07 1 16 1 2 16 1 3 24 2 4 17 1 5 18 1 6 19 1 7 20 1 8 14 1 8 16 2 9 15 1 9 23 2 10 17 1 10 19 2 11 18 1 11 21 2 12 21 1 12 22 2 13 17 2 13 25 1 14 22 1 15 25 1 18 20 2 19 26 1 20 22 1 21 23 1 23 24 1 24 26 1 25 26 2', '26 28 C:26 22.72 -7.58 C:18 23.93 -9.69 O 15.43 -13.16 O 10.59 -8.99 O 19.06 -15.30 O 13.00 -13.16 O 21.49 -13.88 C:124 21.49 -9.69 C:154 16.67 -9.69 C:100 11.79 -11.07 C:115 17.87 -13.16 C:122 19.06 -11.07 C:94 13.00 -8.99 C:29 21.52 -11.07 O 15.43 -8.99 C:132 22.72 -8.99 C:165 11.79 -9.69 C:144 19.06 -13.88 C:164 13.00 -11.77 C:145 20.30 -13.16 C:123 17.87 -11.77 C:129 20.30 -11.77 C:124 16.67 -11.07 C:182 15.43 -11.77 C:159 14.24 -9.69 C:106 14.24 -11.07 1 16 1 2 16 1 3 24 2 4 17 1 5 18 1 6 19 1 7 20 1 8 14 1 8 16 2 9 15 1 9 23 2 10 17 1 10 19 2 11 18 1 11 21 2 12 21 1 12 22 2 13 17 2 13 25 1 14 22 1 15 25 1 18 20 2 19 26 1 20 22 1 21 23 1 23 24 1 24 26 1 25 26 2', 'C20H18O6', 354.21, 'A', 'np06_43_4a', 4472, '', '', '1', 47, NULL, NULL),
(17793, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:204][C:203]4([CH3:205])[CH2:202][CH2:201][c:103]3[cH:102][c:101]([c:3]2[cH:2]o[c:9]1[cH:8][c:7](O)[cH:6][c:5](O)[c:10]1[c:4]2=O)[cH:106][c:105](O)[c:104]3O4', 'CC4(C)CCc3cc(c2coc1cc(O)cc(O)c1c2=O)cc(O)c3O4', '[CH3:27][C:76]4([CH3:27])[CH2:34][CH2:23][c:122]3[cH:122][c:123]([c:124]2[cH:154]o[c:159]1[cH:95][c:166](O)[cH:100][c:164](O)[c:106]1[c:182]2=O)[cH:114][c:147](O)[c:143]3O4', '26 29 C:204 23.98 -12.08 C:205 22.98 -13.79 O 15.36 -12.43 O 10.51 -8.24 O 18.99 -14.56 O 12.92 -12.43 C:2 16.60 -8.94 C:6 11.70 -10.34 C:106 17.79 -12.43 C:102 18.99 -10.34 C:8 12.92 -8.24 C:201 21.42 -10.34 C:202 22.63 -11.03 O 21.42 -13.12 O 15.36 -8.24 C:7 11.70 -8.94 C:105 18.99 -13.12 C:101 17.79 -11.03 C:5 12.92 -11.03 C:103 20.20 -11.03 C:3 16.60 -10.34 C:104 20.20 -12.43 C:4 15.36 -11.03 C:9 14.16 -8.94 C:10 14.16 -10.34 C:203 22.63 -12.43 1 26 1 2 26 1 3 23 2 4 16 1 5 17 1 6 19 1 7 15 1 7 21 2 8 16 1 8 19 2 9 17 1 9 18 2 10 18 1 10 20 2 11 16 2 11 24 1 12 13 1 12 20 1 13 26 1 14 22 1 14 26 1 15 24 1 17 22 2 18 21 1 19 25 1 20 22 1 21 23 1 23 25 1 24 25 2', '26 29 C 23.98 -12.08 C 22.98 -13.79 O 15.36 -12.43 O 10.51 -8.24 O 18.99 -14.56 O 12.92 -12.43 C 16.60 -8.94 C 11.70 -10.34 C 17.79 -12.43 C 18.99 -10.34 C 12.92 -8.24 C 21.42 -10.34 C 22.63 -11.03 O 21.42 -13.12 O 15.36 -8.24 C 11.70 -8.94 C 18.99 -13.12 C 17.79 -11.03 C 12.92 -11.03 C 20.20 -11.03 C 16.60 -10.34 C 20.20 -12.43 C 15.36 -11.03 C 14.16 -8.94 C 14.16 -10.34 C 22.63 -12.43 1 26 1 2 26 1 3 23 2 4 16 1 5 17 1 6 19 1 7 15 1 7 21 2 8 16 1 8 19 2 9 17 1 9 18 2 10 18 1 10 20 2 11 16 2 11 24 1 12 13 1 12 20 1 13 26 1 14 22 1 14 26 1 15 24 1 17 22 2 18 21 1 19 25 1 20 22 1 21 23 1 23 25 1 24 25 2', '26 29 C:27 23.98 -12.08 C:27 22.98 -13.79 O 15.36 -12.43 O 10.51 -8.24 O 18.99 -14.56 O 12.92 -12.43 C:154 16.60 -8.94 C:100 11.70 -10.34 C:114 17.79 -12.43 C:122 18.99 -10.34 C:95 12.92 -8.24 C:23 21.42 -10.34 C:34 22.63 -11.03 O 21.42 -13.12 O 15.36 -8.24 C:166 11.70 -8.94 C:147 18.99 -13.12 C:123 17.79 -11.03 C:164 12.92 -11.03 C:122 20.20 -11.03 C:124 16.60 -10.34 C:143 20.20 -12.43 C:182 15.36 -11.03 C:159 14.16 -8.94 C:106 14.16 -10.34 C:76 22.63 -12.43 1 26 1 2 26 1 3 23 2 4 16 1 5 17 1 6 19 1 7 15 1 7 21 2 8 16 1 8 19 2 9 17 1 9 18 2 10 18 1 10 20 2 11 16 2 11 24 1 12 13 1 12 20 1 13 26 1 14 22 1 14 26 1 15 24 1 17 22 2 18 21 1 19 25 1 20 22 1 21 23 1 23 25 1 24 25 2', 'C20H18O6', 354.21, 'A', 'np06_43_4b', 4472, '', '', '1', 47, NULL, NULL),
(17794, '', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]3[cH:6][c:5](O[CH3:5001])[c:10]2[c:4](=O)[c:3]([c:101]1[cH:102][c:103]([CH2:201][CH:202]=[C:203]([CH3:204])[CH3:205])[c:104](O[CH3:104001])[c:105](O[CH3:105001])[cH:106]1)[cH:2]o[c:9]2[cH:8]3', 'COc3cc(OC)c2c(=O)c(c1cc(CC=C(C)C)c(OC)c(OC)c1)coc2c3', '[CH3:56]O[c:164]3[cH:96][c:161](O[CH3:61])[c:110]2[c:175](=O)[c:128]([c:126]1[cH:122][c:135]([CH2:29][CH:123]=[C:132]([CH3:18])[CH3:26])[c:147](O[CH3:56])[c:152](O[CH3:56])[cH:112]1)[cH:150]o[c:160]2[cH:93]3', '30 32 C:7001 10.63 -7.23 C:105001 17.88 -15.64 C:5001 11.82 -13.51 C:104001 21.48 -14.95 C:204 23.92 -9.32 C:205 22.71 -7.23 O 15.47 -12.81 C:202 21.48 -9.32 C:2 16.71 -9.32 C:102 19.09 -10.72 C:106 17.91 -12.81 C:6 11.82 -10.72 C:8 13.04 -8.62 C:201 21.53 -10.72 O 10.63 -8.62 O 19.09 -14.95 O 13.04 -12.81 O 21.48 -13.51 O 15.47 -8.62 C:203 22.71 -8.62 C:7 11.82 -9.32 C:101 17.91 -11.42 C:103 20.31 -11.42 C:105 19.09 -13.51 C:5 13.04 -11.42 C:3 16.71 -10.72 C:104 20.31 -12.81 C:4 15.47 -11.42 C:9 14.28 -9.32 C:10 14.28 -10.72 1 15 1 2 16 1 3 17 1 4 18 1 5 20 1 6 20 1 7 28 2 8 14 1 8 20 2 9 19 1 9 26 2 10 22 1 10 23 2 11 22 2 11 24 1 12 21 1 12 25 2 13 21 2 13 29 1 14 23 1 15 21 1 16 24 1 17 25 1 18 27 1 19 29 1 22 26 1 23 27 1 24 27 2 25 30 1 26 28 1 28 30 1 29 30 2', '30 32 C 10.63 -7.23 C 17.88 -15.64 C 11.82 -13.51 C 21.48 -14.95 C 23.92 -9.32 C 22.71 -7.23 O 15.47 -12.81 C 21.48 -9.32 C 16.71 -9.32 C 19.09 -10.72 C 17.91 -12.81 C 11.82 -10.72 C 13.04 -8.62 C 21.53 -10.72 O 10.63 -8.62 O 19.09 -14.95 O 13.04 -12.81 O 21.48 -13.51 O 15.47 -8.62 C 22.71 -8.62 C 11.82 -9.32 C 17.91 -11.42 C 20.31 -11.42 C 19.09 -13.51 C 13.04 -11.42 C 16.71 -10.72 C 20.31 -12.81 C 15.47 -11.42 C 14.28 -9.32 C 14.28 -10.72 1 15 1 2 16 1 3 17 1 4 18 1 5 20 1 6 20 1 7 28 2 8 14 1 8 20 2 9 19 1 9 26 2 10 22 1 10 23 2 11 22 2 11 24 1 12 21 1 12 25 2 13 21 2 13 29 1 14 23 1 15 21 1 16 24 1 17 25 1 18 27 1 19 29 1 22 26 1 23 27 1 24 27 2 25 30 1 26 28 1 28 30 1 29 30 2', '30 32 C:56 10.63 -7.23 C:56 17.88 -15.64 C:61 11.82 -13.51 C:56 21.48 -14.95 C:18 23.92 -9.32 C:26 22.71 -7.23 O 15.47 -12.81 C:123 21.48 -9.32 C:150 16.71 -9.32 C:122 19.09 -10.72 C:112 17.91 -12.81 C:96 11.82 -10.72 C:93 13.04 -8.62 C:29 21.53 -10.72 O 10.63 -8.62 O 19.09 -14.95 O 13.04 -12.81 O 21.48 -13.51 O 15.47 -8.62 C:132 22.71 -8.62 C:164 11.82 -9.32 C:126 17.91 -11.42 C:135 20.31 -11.42 C:152 19.09 -13.51 C:161 13.04 -11.42 C:128 16.71 -10.72 C:147 20.31 -12.81 C:175 15.47 -11.42 C:160 14.28 -9.32 C:110 14.28 -10.72 1 15 1 2 16 1 3 17 1 4 18 1 5 20 1 6 20 1 7 28 2 8 14 1 8 20 2 9 19 1 9 26 2 10 22 1 10 23 2 11 22 2 11 24 1 12 21 1 12 25 2 13 21 2 13 29 1 14 23 1 15 21 1 16 24 1 17 25 1 18 27 1 19 29 1 22 26 1 23 27 1 24 27 2 25 30 1 26 28 1 28 30 1 29 30 2', 'C24H26O6', 410.253, 'C', 'np06_43_4c', 4472, '', '', '1', 47, NULL, NULL),
(17795, 'Glycyrrhizol A', '', 'Flavonoids', 'Pterocarpanoids', '', '[CH3:1001]O[c:1]4[c:2]([CH2:101][CH:102]=[C:103]([CH3:104])[CH3:105])[c:3](O)[cH:4][c:4001]3O[CH2:6][c:6001]1[c:11001](o[c:10001]2[cH:10][c:9](O)[c:8]([CH2:201][CH:202]=[C:203]([CH3:204])[CH3:205])[cH:7][c:6002]12)[c:11002]34', 'COc4c(CC=C(C)C)c(O)cc3OCc1c(oc2cc(O)c(CC=C(C)C)cc12)c34', '[CH3:62]O[c:153]4[c:114]([CH2:22][CH:122]=[C:135]([CH3:18])[CH3:26])[c:156](O)[cH:101][c:154]3O[CH2:65][c:107]1[c:146](o[c:155]2[cH:99][c:152](O)[c:124]([CH2:30][CH:122]=[C:135]([CH3:18])[CH3:26])[cH:118][c:119]12)[c:105]34', '31 34 C:1001 13.43 -13.08 C:204 25.71 -11.79 C:205 25.94 -14.21 C:104 9.77 -12.35 C:105 8.58 -10.24 O 21.76 -14.63 O 12.20 -8.19 C:202 23.74 -13.21 C:102 10.99 -10.24 C:4 14.64 -8.19 C:10 19.56 -13.64 C:7 20.70 -11.06 C:201 22.92 -12.06 C:101 12.20 -10.95 C:6 18.27 -8.88 O 14.64 -12.35 O 17.06 -8.19 O 17.35 -12.35 C:203 25.13 -13.08 C:103 9.77 -10.95 C:9 20.95 -13.49 C:3 13.43 -8.88 C:8 21.53 -12.20 C:4001 15.85 -8.88 C:2 13.43 -10.24 C:1 14.64 -10.97 C:6001 18.27 -10.27 C:11001 17.06 -10.97 C:11002 15.85 -10.24 C:10001 18.74 -12.49 C:6002 19.31 -11.21 1 16 1 2 19 1 3 19 1 4 20 1 5 20 1 6 21 1 7 22 1 8 13 1 8 19 2 9 14 1 9 20 2 10 22 2 10 24 1 11 21 2 11 30 1 12 23 2 12 31 1 13 23 1 14 25 1 15 17 1 15 27 1 16 26 1 17 24 1 18 28 1 18 30 1 21 23 1 22 25 1 24 29 2 25 26 2 26 29 1 27 28 2 27 31 1 28 29 1 30 31 2', '31 34 C 13.43 -13.08 C 25.71 -11.79 C 25.94 -14.21 C 9.77 -12.35 C 8.58 -10.24 O 21.76 -14.63 O 12.20 -8.19 C 23.74 -13.21 C 10.99 -10.24 C 14.64 -8.19 C 19.56 -13.64 C 20.70 -11.06 C 22.92 -12.06 C 12.20 -10.95 C 18.27 -8.88 O 14.64 -12.35 O 17.06 -8.19 O 17.35 -12.35 C 25.13 -13.08 C 9.77 -10.95 C 20.95 -13.49 C 13.43 -8.88 C 21.53 -12.20 C 15.85 -8.88 C 13.43 -10.24 C 14.64 -10.97 C 18.27 -10.27 C 17.06 -10.97 C 15.85 -10.24 C 18.74 -12.49 C 19.31 -11.21 1 16 1 2 19 1 3 19 1 4 20 1 5 20 1 6 21 1 7 22 1 8 13 1 8 19 2 9 14 1 9 20 2 10 22 2 10 24 1 11 21 2 11 30 1 12 23 2 12 31 1 13 23 1 14 25 1 15 17 1 15 27 1 16 26 1 17 24 1 18 28 1 18 30 1 21 23 1 22 25 1 24 29 2 25 26 2 26 29 1 27 28 2 27 31 1 28 29 1 30 31 2', '31 34 C:62 13.43 -13.08 C:18 25.71 -11.79 C:26 25.94 -14.21 C:18 9.77 -12.35 C:26 8.58 -10.24 O 21.76 -14.63 O 12.20 -8.19 C:122 23.74 -13.21 C:122 10.99 -10.24 C:101 14.64 -8.19 C:99 19.56 -13.64 C:118 20.70 -11.06 C:30 22.92 -12.06 C:22 12.20 -10.95 C:65 18.27 -8.88 O 14.64 -12.35 O 17.06 -8.19 O 17.35 -12.35 C:135 25.13 -13.08 C:135 9.77 -10.95 C:152 20.95 -13.49 C:156 13.43 -8.88 C:124 21.53 -12.20 C:154 15.85 -8.88 C:114 13.43 -10.24 C:153 14.64 -10.97 C:107 18.27 -10.27 C:146 17.06 -10.97 C:105 15.85 -10.24 C:155 18.74 -12.49 C:119 19.31 -11.21 1 16 1 2 19 1 3 19 1 4 20 1 5 20 1 6 21 1 7 22 1 8 13 1 8 19 2 9 14 1 9 20 2 10 22 2 10 24 1 11 21 2 11 30 1 12 23 2 12 31 1 13 23 1 14 25 1 15 17 1 15 27 1 16 26 1 17 24 1 18 28 1 18 30 1 21 23 1 22 25 1 24 29 2 25 26 2 26 29 1 27 28 2 27 31 1 28 29 1 30 31 2', 'C26H28O5', 420.275, 'C', 'np06_121_1', 4473, '', '', '1', 47, NULL, NULL),
(17796, 'Glycyrrhizol B', '', 'Flavonoids', 'Pterocarpanoids', '', '[CH3:1001]O[c:1]4[cH:2][c:3](O)[cH:4][c:4001]5O[CH2:6][c:6001]2[c:11001](o[c:10001]3[c:10]1[CH:101]=[CH:102][C:103]([CH3:104])([CH3:105])O[c:9]1[cH:8][cH:7][c:6002]23)[c:11002]45', 'COc4cc(O)cc5OCc2c(oc3c1C=CC(C)(C)Oc1ccc23)c45', '[CH3:56]O[c:156]4[cH:97][c:157](O)[cH:93][c:156]5O[CH2:65][c:106]2[c:147](o[c:151]3[c:107]1[CH:116]=[CH:131][C:76]([CH3:28])([CH3:28])O[c:150]1[cH:113][cH:117][c:119]23)[c:100]45', '26 30 C:1001 13.28 -11.76 C:104 22.45 -14.79 C:105 20.85 -15.95 O 12.05 -6.86 C:101 18.85 -13.60 C:102 19.68 -14.72 C:8 21.39 -10.88 C:7 20.56 -9.73 C:2 13.28 -8.91 C:4 14.48 -6.86 C:6 18.12 -7.55 O 14.48 -11.03 O 16.90 -6.86 O 21.64 -13.30 O 17.19 -11.03 C:3 13.28 -7.55 C:9 20.81 -12.17 C:1 14.48 -9.64 C:4001 15.69 -7.55 C:10 19.42 -12.32 C:6001 18.12 -8.94 C:11001 16.90 -9.64 C:11002 15.69 -8.91 C:6002 19.16 -9.88 C:10001 18.59 -11.17 C:103 21.07 -14.57 1 12 1 2 26 1 3 26 1 4 16 1 5 6 2 5 20 1 6 26 1 7 8 2 7 17 1 8 24 1 9 16 1 9 18 2 10 16 2 10 19 1 11 13 1 11 21 1 12 18 1 13 19 1 14 17 1 14 26 1 15 22 1 15 25 1 17 20 2 18 23 1 19 23 2 20 25 1 21 22 2 21 24 1 22 23 1 24 25 2', '26 30 C 13.28 -11.76 C 22.45 -14.79 C 20.85 -15.95 O 12.05 -6.86 C 18.85 -13.60 C 19.68 -14.72 C 21.39 -10.88 C 20.56 -9.73 C 13.28 -8.91 C 14.48 -6.86 C 18.12 -7.55 O 14.48 -11.03 O 16.90 -6.86 O 21.64 -13.30 O 17.19 -11.03 C 13.28 -7.55 C 20.81 -12.17 C 14.48 -9.64 C 15.69 -7.55 C 19.42 -12.32 C 18.12 -8.94 C 16.90 -9.64 C 15.69 -8.91 C 19.16 -9.88 C 18.59 -11.17 C 21.07 -14.57 1 12 1 2 26 1 3 26 1 4 16 1 5 6 2 5 20 1 6 26 1 7 8 2 7 17 1 8 24 1 9 16 1 9 18 2 10 16 2 10 19 1 11 13 1 11 21 1 12 18 1 13 19 1 14 17 1 14 26 1 15 22 1 15 25 1 17 20 2 18 23 1 19 23 2 20 25 1 21 22 2 21 24 1 22 23 1 24 25 2', '26 30 C:56 13.28 -11.76 C:28 22.45 -14.79 C:28 20.85 -15.95 O 12.05 -6.86 C:116 18.85 -13.60 C:131 19.68 -14.72 C:113 21.39 -10.88 C:117 20.56 -9.73 C:97 13.28 -8.91 C:93 14.48 -6.86 C:65 18.12 -7.55 O 14.48 -11.03 O 16.90 -6.86 O 21.64 -13.30 O 17.19 -11.03 C:157 13.28 -7.55 C:150 20.81 -12.17 C:156 14.48 -9.64 C:156 15.69 -7.55 C:107 19.42 -12.32 C:106 18.12 -8.94 C:147 16.90 -9.64 C:100 15.69 -8.91 C:119 19.16 -9.88 C:151 18.59 -11.17 C:76 21.07 -14.57 1 12 1 2 26 1 3 26 1 4 16 1 5 6 2 5 20 1 6 26 1 7 8 2 7 17 1 8 24 1 9 16 1 9 18 2 10 16 2 10 19 1 11 13 1 11 21 1 12 18 1 13 19 1 14 17 1 14 26 1 15 22 1 15 25 1 17 20 2 18 23 1 19 23 2 20 25 1 21 22 2 21 24 1 22 23 1 24 25 2', 'C21H18O5', 350.222, 'C', 'np06_121_2', 4473, '', '', '1', 47, NULL, NULL),
(17797, 'Millewanin G', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH2:204]=[C:203]([CH3:205])[CH:202](O)[CH2:201][c:6]3[c:7](O)[c:8]([CH2:301][CH:302]=[C:303]([CH3:304])[CH3:305])[c:9]2o[cH:2][c:3]([c:101]1[cH:106][cH:105][c:104](O)[c:103](O)[cH:102]1)[c:4](=O)[c:10]2[c:5]3O', 'C=C(C)C(O)Cc3c(O)c(CC=C(C)C)c2occ(c1ccc(O)c(O)c1)c(=O)c2c3O', '[CH2:111]=[C:148]([CH3:19])[CH:77](O)[CH2:30][c:110]3[c:162](O)[c:108]([CH2:22][CH:123]=[C:132]([CH3:18])[CH3:26])[c:155]2o[cH:154][c:124]([c:124]1[cH:122][cH:116][c:146](O)[c:146](O)[cH:117]1)[c:182](=O)[c:106]2[c:159]3O', '32 34 C:204 9.97 -13.17 C:304 15.97 -6.86 C:305 18.39 -6.82 C:205 11.18 -15.27 O 18.44 -15.27 O 24.50 -15.98 O 24.50 -13.17 O 13.60 -11.07 O 16.01 -15.27 O 12.39 -11.77 C:302 17.21 -8.94 C:105 22.07 -15.98 C:106 20.87 -15.27 C:2 19.67 -11.77 C:102 22.07 -13.17 C:301 16.01 -9.66 C:201 13.60 -13.87 O 18.44 -11.07 C:303 17.21 -7.54 C:203 11.18 -13.87 C:104 23.28 -15.27 C:103 23.28 -13.87 C:101 20.87 -13.87 C:7 14.82 -11.77 C:5 16.01 -13.87 C:3 19.67 -13.17 C:6 14.82 -13.17 C:8 16.01 -11.07 C:4 18.44 -13.87 C:9 17.26 -11.77 C:10 17.26 -13.17 C:202 12.39 -13.17 1 20 2 2 19 1 3 19 1 4 20 1 5 29 2 6 21 1 7 22 1 8 24 1 9 25 1 10 32 1 11 16 1 11 19 2 12 13 1 12 21 2 13 23 2 14 18 1 14 26 2 15 22 2 15 23 1 16 28 1 17 27 1 17 32 1 18 30 1 20 32 1 21 22 1 23 26 1 24 27 1 24 28 2 25 27 2 25 31 1 26 29 1 28 30 1 29 31 1 30 31 2', '32 34 C 9.97 -13.17 C 15.97 -6.86 C 18.39 -6.82 C 11.18 -15.27 O 18.44 -15.27 O 24.50 -15.98 O 24.50 -13.17 O 13.60 -11.07 O 16.01 -15.27 O 12.39 -11.77 C 17.21 -8.94 C 22.07 -15.98 C 20.87 -15.27 C 19.67 -11.77 C 22.07 -13.17 C 16.01 -9.66 C 13.60 -13.87 O 18.44 -11.07 C 17.21 -7.54 C 11.18 -13.87 C 23.28 -15.27 C 23.28 -13.87 C 20.87 -13.87 C 14.82 -11.77 C 16.01 -13.87 C 19.67 -13.17 C 14.82 -13.17 C 16.01 -11.07 C 18.44 -13.87 C 17.26 -11.77 C 17.26 -13.17 C 12.39 -13.17 1 20 2 2 19 1 3 19 1 4 20 1 5 29 2 6 21 1 7 22 1 8 24 1 9 25 1 10 32 1 11 16 1 11 19 2 12 13 1 12 21 2 13 23 2 14 18 1 14 26 2 15 22 2 15 23 1 16 28 1 17 27 1 17 32 1 18 30 1 20 32 1 21 22 1 23 26 1 24 27 1 24 28 2 25 27 2 25 31 1 26 29 1 28 30 1 29 31 1 30 31 2', '32 34 C:111 9.97 -13.17 C:18 15.97 -6.86 C:26 18.39 -6.82 C:19 11.18 -15.27 O 18.44 -15.27 O 24.50 -15.98 O 24.50 -13.17 O 13.60 -11.07 O 16.01 -15.27 O 12.39 -11.77 C:123 17.21 -8.94 C:116 22.07 -15.98 C:122 20.87 -15.27 C:154 19.67 -11.77 C:117 22.07 -13.17 C:22 16.01 -9.66 C:30 13.60 -13.87 O 18.44 -11.07 C:132 17.21 -7.54 C:148 11.18 -13.87 C:146 23.28 -15.27 C:146 23.28 -13.87 C:124 20.87 -13.87 C:162 14.82 -11.77 C:159 16.01 -13.87 C:124 19.67 -13.17 C:110 14.82 -13.17 C:108 16.01 -11.07 C:182 18.44 -13.87 C:155 17.26 -11.77 C:106 17.26 -13.17 C:77 12.39 -13.17 1 20 2 2 19 1 3 19 1 4 20 1 5 29 2 6 21 1 7 22 1 8 24 1 9 25 1 10 32 1 11 16 1 11 19 2 12 13 1 12 21 2 13 23 2 14 18 1 14 26 2 15 22 2 15 23 1 16 28 1 17 27 1 17 32 1 18 30 1 20 32 1 21 22 1 23 26 1 24 27 1 24 28 2 25 27 2 25 31 1 26 29 1 28 30 1 29 31 1 30 31 2', 'C25H26O7', 438.263, 'A', 'np06_138_1', 4474, '', '', '1', 47, NULL, NULL),
(17798, 'Millewanin H', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH2:304]=[C:303]([CH3:305])[CH:302](O)[CH2:301][c:8]2[c:7](O)[c:6]([CH2:201][CH:202]=[C:203]([CH3:204])[CH3:205])[c:5](O)[c:10]3[c:4](=O)[c:3]([c:101]1[cH:106][cH:105][c:104](O)[c:103](O)[cH:102]1)[cH:2]o[c:9]23', 'C=C(C)C(O)Cc2c(O)c(CC=C(C)C)c(O)c3c(=O)c(c1ccc(O)c(O)c1)coc23', '[CH2:111]=[C:148]([CH3:19])[CH:77](O)[CH2:30][c:105]2[c:162](O)[c:113]([CH2:22][CH:123]=[C:131]([CH3:18])[CH3:26])[c:159](O)[c:106]3[c:182](=O)[c:124]([c:124]1[cH:121][cH:116][c:146](O)[c:146](O)[cH:117]1)[cH:154]o[c:154]23', '32 34 C:304 16.01 -6.84 C:204 11.17 -15.27 C:205 9.96 -13.17 C:305 18.39 -6.84 O 18.44 -15.27 O 24.50 -15.98 O 24.50 -13.17 O 13.59 -11.07 O 16.01 -15.27 O 18.44 -9.63 C:202 12.38 -13.17 C:105 22.07 -15.98 C:106 20.87 -15.27 C:2 19.67 -11.77 C:102 22.07 -13.17 C:201 13.59 -13.87 C:301 16.01 -9.66 O 18.44 -11.07 C:203 11.17 -13.87 C:303 17.21 -7.54 C:104 23.28 -15.27 C:103 23.28 -13.87 C:101 20.87 -13.87 C:7 14.81 -11.77 C:5 16.01 -13.87 C:3 19.67 -13.17 C:6 14.81 -13.17 C:8 16.01 -11.07 C:4 18.44 -13.87 C:9 17.26 -11.77 C:10 17.26 -13.17 C:302 17.21 -8.94 1 20 2 2 19 1 3 19 1 4 20 1 5 29 2 6 21 1 7 22 1 8 24 1 9 25 1 10 32 1 11 16 1 11 19 2 12 13 1 12 21 2 13 23 2 14 18 1 14 26 2 15 22 2 15 23 1 16 27 1 17 28 1 17 32 1 18 30 1 20 32 1 21 22 1 23 26 1 24 27 1 24 28 2 25 27 2 25 31 1 26 29 1 28 30 1 29 31 1 30 31 2', '32 34 C 16.01 -6.84 C 11.17 -15.27 C 9.96 -13.17 C 18.39 -6.84 O 18.44 -15.27 O 24.50 -15.98 O 24.50 -13.17 O 13.59 -11.07 O 16.01 -15.27 O 18.44 -9.63 C 12.38 -13.17 C 22.07 -15.98 C 20.87 -15.27 C 19.67 -11.77 C 22.07 -13.17 C 13.59 -13.87 C 16.01 -9.66 O 18.44 -11.07 C 11.17 -13.87 C 17.21 -7.54 C 23.28 -15.27 C 23.28 -13.87 C 20.87 -13.87 C 14.81 -11.77 C 16.01 -13.87 C 19.67 -13.17 C 14.81 -13.17 C 16.01 -11.07 C 18.44 -13.87 C 17.26 -11.77 C 17.26 -13.17 C 17.21 -8.94 1 20 2 2 19 1 3 19 1 4 20 1 5 29 2 6 21 1 7 22 1 8 24 1 9 25 1 10 32 1 11 16 1 11 19 2 12 13 1 12 21 2 13 23 2 14 18 1 14 26 2 15 22 2 15 23 1 16 27 1 17 28 1 17 32 1 18 30 1 20 32 1 21 22 1 23 26 1 24 27 1 24 28 2 25 27 2 25 31 1 26 29 1 28 30 1 29 31 1 30 31 2', '32 34 C:111 16.01 -6.84 C:18 11.17 -15.27 C:26 9.96 -13.17 C:19 18.39 -6.84 O 18.44 -15.27 O 24.50 -15.98 O 24.50 -13.17 O 13.59 -11.07 O 16.01 -15.27 O 18.44 -9.63 C:123 12.38 -13.17 C:116 22.07 -15.98 C:121 20.87 -15.27 C:154 19.67 -11.77 C:117 22.07 -13.17 C:22 13.59 -13.87 C:30 16.01 -9.66 O 18.44 -11.07 C:131 11.17 -13.87 C:148 17.21 -7.54 C:146 23.28 -15.27 C:146 23.28 -13.87 C:124 20.87 -13.87 C:162 14.81 -11.77 C:159 16.01 -13.87 C:124 19.67 -13.17 C:113 14.81 -13.17 C:105 16.01 -11.07 C:182 18.44 -13.87 C:154 17.26 -11.77 C:106 17.26 -13.17 C:77 17.21 -8.94 1 20 2 2 19 1 3 19 1 4 20 1 5 29 2 6 21 1 7 22 1 8 24 1 9 25 1 10 32 1 11 16 1 11 19 2 12 13 1 12 21 2 13 23 2 14 18 1 14 26 2 15 22 2 15 23 1 16 27 1 17 28 1 17 32 1 18 30 1 20 32 1 21 22 1 23 26 1 24 27 1 24 28 2 25 27 2 25 31 1 26 29 1 28 30 1 29 31 1 30 31 2', 'C25H26O7', 438.263, 'A', 'np06_138_2', 4474, '', '', '1', 47, NULL, NULL),
(17799, 'Furowanin B', '', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:204][C:203]([CH3:205])=[CH:202][CH2:201][c:6]3[c:5](O)[c:10]2[c:4](=O)[c:3]([c:101]1[cH:106][cH:105][c:104](O)[c:103](O)[cH:102]1)[cH:2]o[c:9]2[c:8]4[CH2:301][CH:302]([C:303]([CH3:305])([CH3:304])O)O[c:7]34', 'CC(C)=CCc3c(O)c2c(=O)c(c1ccc(O)c(O)c1)coc2c4CC(C(C)(C)O)Oc34', '[CH3:18][C:132]([CH3:26])=[CH:121][CH2:22][c:108]3[c:160](O)[c:106]2[c:181](=O)[c:124]([c:123]1[cH:121][cH:115][c:144](O)[c:144](O)[cH:116]1)[cH:153]o[c:151]2[c:103]4[CH2:27][CH:91]([C:72]([CH3:24])([CH3:26])O)O[c:165]34', '32 35 C:204 11.20 -15.13 C:205 9.98 -13.03 C:305 12.26 -8.21 C:304 14.37 -6.97 O 18.47 -15.13 O 24.54 -15.84 O 24.54 -13.03 O 16.04 -15.13 O 12.93 -6.99 C:202 12.42 -13.03 C:105 22.11 -15.84 C:106 20.91 -15.13 C:2 19.71 -11.63 C:102 22.11 -13.03 C:201 13.62 -13.72 C:301 15.75 -9.55 O 13.79 -10.70 O 18.47 -10.93 C:203 11.20 -13.72 C:104 23.32 -15.13 C:103 23.32 -13.72 C:101 20.91 -13.72 C:5 16.04 -13.72 C:3 19.71 -13.03 C:6 14.85 -13.03 C:8 16.04 -10.93 C:7 14.85 -11.63 C:4 18.47 -13.72 C:9 17.29 -11.63 C:10 17.29 -13.03 C:302 14.37 -9.41 C:303 13.65 -8.19 1 19 1 2 19 1 3 32 1 4 32 1 5 28 2 6 20 1 7 21 1 8 23 1 9 32 1 10 15 1 10 19 2 11 12 1 11 20 2 12 22 2 13 18 1 13 24 2 14 21 2 14 22 1 15 25 1 16 26 1 16 31 1 17 27 1 17 31 1 18 29 1 20 21 1 22 24 1 23 25 2 23 30 1 24 28 1 25 27 1 26 27 2 26 29 1 28 30 1 29 30 2 31 32 1', '32 35 C 11.20 -15.13 C 9.98 -13.03 C 12.26 -8.21 C 14.37 -6.97 O 18.47 -15.13 O 24.54 -15.84 O 24.54 -13.03 O 16.04 -15.13 O 12.93 -6.99 C 12.42 -13.03 C 22.11 -15.84 C 20.91 -15.13 C 19.71 -11.63 C 22.11 -13.03 C 13.62 -13.72 C 15.75 -9.55 O 13.79 -10.70 O 18.47 -10.93 C 11.20 -13.72 C 23.32 -15.13 C 23.32 -13.72 C 20.91 -13.72 C 16.04 -13.72 C 19.71 -13.03 C 14.85 -13.03 C 16.04 -10.93 C 14.85 -11.63 C 18.47 -13.72 C 17.29 -11.63 C 17.29 -13.03 C 14.37 -9.41 C 13.65 -8.19 1 19 1 2 19 1 3 32 1 4 32 1 5 28 2 6 20 1 7 21 1 8 23 1 9 32 1 10 15 1 10 19 2 11 12 1 11 20 2 12 22 2 13 18 1 13 24 2 14 21 2 14 22 1 15 25 1 16 26 1 16 31 1 17 27 1 17 31 1 18 29 1 20 21 1 22 24 1 23 25 2 23 30 1 24 28 1 25 27 1 26 27 2 26 29 1 28 30 1 29 30 2 31 32 1', '32 35 C:18 11.20 -15.13 C:26 9.98 -13.03 C:24 12.26 -8.21 C:26 14.37 -6.97 O 18.47 -15.13 O 24.54 -15.84 O 24.54 -13.03 O 16.04 -15.13 O 12.93 -6.99 C:121 12.42 -13.03 C:115 22.11 -15.84 C:121 20.91 -15.13 C:153 19.71 -11.63 C:116 22.11 -13.03 C:22 13.62 -13.72 C:27 15.75 -9.55 O 13.79 -10.70 O 18.47 -10.93 C:132 11.20 -13.72 C:144 23.32 -15.13 C:144 23.32 -13.72 C:123 20.91 -13.72 C:160 16.04 -13.72 C:124 19.71 -13.03 C:108 14.85 -13.03 C:103 16.04 -10.93 C:165 14.85 -11.63 C:181 18.47 -13.72 C:151 17.29 -11.63 C:106 17.29 -13.03 C:91 14.37 -9.41 C:72 13.65 -8.19 1 19 1 2 19 1 3 32 1 4 32 1 5 28 2 6 20 1 7 21 1 8 23 1 9 32 1 10 15 1 10 19 2 11 12 1 11 20 2 12 22 2 13 18 1 13 24 2 14 21 2 14 22 1 15 25 1 16 26 1 16 31 1 17 27 1 17 31 1 18 29 1 20 21 1 22 24 1 23 25 2 23 30 1 24 28 1 25 27 1 26 27 2 26 29 1 28 30 1 29 30 2 31 32 1', 'C25H26O7', 438.263, 'A', 'np06_138_3', 4474, '', '', '1', 47, NULL, NULL),
(17800, 'Abacopterin A', '', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:104001]O[c:104]5[cH:105][cH:106][c:101]([C@@H:2]2[CH2:3][C@@H:4]4O[C@H:202]1[C@H:203](O)[C@@H:204](O)[C@H:205]([CH2:206]O[C:206001]([CH3:206002])=O)O[C@@H:201]1O[c:5]3[c:6]([CH3:6001])[c:7](O)[c:8]([CH3:8001])[c:9](O2)[c:10]34)[cH:102][cH:103]5', 'COc5ccc([C@@H]2C[C@@H]4O[C@H]1[C@H](O)[C@@H](O)[C@H](COC(C)=O)O[C@@H]1Oc3c(C)c(O)c(C)c(O2)c34)cc5', '[CH3:55]O[c:160]5[cH:114][cH:128][c:134]([C@@H:77]2[CH2:38][C@@H:73]4O[C@H:86]1[C@H:75](O)[C@@H:70](O)[C@H:75]([CH2:64]O[C:171]([CH3:20])=O)O[C@@H:102]1O[c:152]3[c:110]([CH3:99])[c:154](O)[c:109]([CH3:9])[c:152](O2)[c:113]34)[cH:128][cH:114]5', '36 40 C:104001 23.67 -5.33 C:206002 10.85 -17.13 C:8001 13.90 -5.33 C:6001 11.47 -9.54 O 13.05 -18.17 O 11.47 -6.73 O 17.04 -15.42 O 18.24 -12.91 C:105 20.01 -4.63 C:103 21.22 -6.73 C:106 18.78 -5.33 C:102 20.01 -7.43 C:206 14.24 -15.65 C:3 17.54 -8.83 O 22.46 -4.63 O 12.85 -15.76 O 16.33 -6.73 O 13.70 -10.93 O 14.04 -13.22 O 16.84 -10.69 C:206001 12.25 -17.02 C:104 21.22 -5.33 C:8 13.90 -6.73 C:6 12.68 -8.83 C:101 18.78 -6.73 C:7 12.68 -7.43 C:9 15.12 -7.43 C:5 13.90 -9.54 C:10 15.12 -8.83 C:204 16.24 -14.27 C:203 16.84 -13.01 C:2 17.54 -7.43 C:4 16.33 -9.54 C:205 14.84 -14.38 C:201 14.65 -11.95 C:202 16.05 -11.85 1 15 1 2 21 1 3 23 1 4 24 1 5 21 2 6 26 1 30 7 -1 31 8 -2 9 11 2 9 22 1 10 12 1 10 22 2 11 25 1 12 25 2 13 16 1 34 13 -2 14 32 1 14 33 1 15 22 1 16 21 1 17 27 1 17 32 1 18 28 1 35 18 -2 19 34 1 19 35 1 33 20 -2 36 20 -1 23 26 2 23 27 1 24 26 1 24 28 2 32 25 -2 27 29 2 28 29 1 29 33 1 30 31 1 30 34 1 31 36 1 35 36 1', '36 40 C 23.67 -5.33 C 10.85 -17.13 C 13.90 -5.33 C 11.47 -9.54 O 13.05 -18.17 O 11.47 -6.73 O 17.04 -15.42 O 18.24 -12.91 C 20.01 -4.63 C 21.22 -6.73 C 18.78 -5.33 C 20.01 -7.43 C 14.24 -15.65 C 17.54 -8.83 O 22.46 -4.63 O 12.85 -15.76 O 16.33 -6.73 O 13.70 -10.93 O 14.04 -13.22 O 16.84 -10.69 C 12.25 -17.02 C 21.22 -5.33 C 13.90 -6.73 C 12.68 -8.83 C 18.78 -6.73 C 12.68 -7.43 C 15.12 -7.43 C 13.90 -9.54 C 15.12 -8.83 C 16.24 -14.27 C 16.84 -13.01 C 17.54 -7.43 C 16.33 -9.54 C 14.84 -14.38 C 14.65 -11.95 C 16.05 -11.85 1 15 1 2 21 1 3 23 1 4 24 1 5 21 2 6 26 1 30 7 -1 31 8 -2 9 11 2 9 22 1 10 12 1 10 22 2 11 25 1 12 25 2 13 16 1 34 13 -2 14 32 1 14 33 1 15 22 1 16 21 1 17 27 1 17 32 1 18 28 1 35 18 -2 19 34 1 19 35 1 33 20 -2 36 20 -1 23 26 2 23 27 1 24 26 1 24 28 2 32 25 -2 27 29 2 28 29 1 29 33 1 30 31 1 30 34 1 31 36 1 35 36 1', '36 40 C:55 23.67 -5.33 C:20 10.85 -17.13 C:9 13.90 -5.33 C:9 11.47 -9.54 O 13.05 -18.17 O 11.47 -6.73 O 17.04 -15.42 O 18.24 -12.91 C:114 20.01 -4.63 C:114 21.22 -6.73 C:128 18.78 -5.33 C:128 20.01 -7.43 C:64 14.24 -15.65 C:38 17.54 -8.83 O 22.46 -4.63 O 12.85 -15.76 O 16.33 -6.73 O 13.70 -10.93 O 14.04 -13.22 O 16.84 -10.69 C:171 12.25 -17.02 C:160 21.22 -5.33 C:109 13.90 -6.73 C:110 12.68 -8.83 C:134 18.78 -6.73 C:154 12.68 -7.43 C:152 15.12 -7.43 C:152 13.90 -9.54 C:113 15.12 -8.83 C:70 16.24 -14.27 C:75 16.84 -13.01 C:77 17.54 -7.43 C:73 16.33 -9.54 C:75 14.84 -14.38 C:102 14.65 -11.95 C:86 16.05 -11.85 1 15 1 2 21 1 3 23 1 4 24 1 5 21 2 6 26 1 30 7 -1 31 8 -2 9 11 2 9 22 1 10 12 1 10 22 2 11 25 1 12 25 2 13 16 1 34 13 -2 14 32 1 14 33 1 15 22 1 16 21 1 17 27 1 17 32 1 18 28 1 35 18 -2 19 34 1 19 35 1 33 20 -2 36 20 -1 23 26 2 23 27 1 24 26 1 24 28 2 32 25 -2 27 29 2 28 29 1 29 33 1 30 31 1 30 34 1 31 36 1 35 36 1', 'C26H30O10', 502.272, 'A', 'np06_265_1', 4475, '', '', '1', 47, NULL, NULL),
(17801, 'Abacopterin B', '', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:104001]O[c:104]5[cH:103][cH:102][c:101]([C@@H:2]1[CH2:3][C@@H:4]3O[C@@H:202]4[C@@H:201](O[c:5]2[c:6]([CH3:6001])[c:7](O)[c:8]([CH3:8001])[c:9](O1)[c:10]23)O[C@@H:205]([CH2:206]O)[C@H:204](O)[C@H:203]4O[C:203001]([CH3:203002])=O)[cH:106][cH:105]5', 'COc5ccc([C@@H]1C[C@@H]3O[C@@H]4[C@@H](Oc2c(C)c(O)c(C)c(O1)c23)O[C@@H](CO)[C@H](O)[C@H]4OC(C)=O)cc5', '[CH3:55]O[c:160]5[cH:114][cH:128][c:134]([C@@H:77]1[CH2:38][C@@H:73]3O[C@@H:84]4[C@@H:102](O[c:152]2[c:110]([CH3:99])[c:154](O)[c:109]([CH3:9])[c:152](O1)[c:113]23)O[C@@H:78]([CH2:62]O)[C@H:68](O)[C@H:75]4O[C:170]([CH3:21])=O)[cH:128][cH:114]5', '36 40 C:104001 23.33 -6.56 C:203002 20.08 -15.20 C:8001 13.56 -6.56 C:6001 11.13 -10.77 O 18.07 -16.56 O 12.51 -16.99 O 11.13 -7.96 O 16.70 -16.65 C:103 20.88 -7.96 C:105 19.67 -5.86 C:102 19.67 -8.66 C:106 18.44 -6.56 C:206 13.90 -16.88 C:3 17.20 -10.06 O 22.12 -5.86 O 17.90 -14.14 O 15.99 -7.96 O 13.36 -12.16 O 16.50 -11.92 O 13.70 -14.45 C:203001 18.68 -15.30 C:104 20.88 -6.56 C:8 13.56 -7.96 C:6 12.34 -10.06 C:101 18.44 -7.96 C:7 12.34 -8.66 C:9 14.78 -8.66 C:5 13.56 -10.77 C:10 14.78 -10.06 C:204 15.90 -15.50 C:2 17.20 -8.66 C:4 15.99 -10.77 C:205 14.50 -15.61 C:201 14.31 -13.18 C:203 16.50 -14.24 C:202 15.71 -13.08 1 15 1 2 21 1 3 23 1 4 24 1 5 21 2 6 13 1 7 26 1 30 8 -1 9 11 1 9 22 2 10 12 2 10 22 1 11 25 2 12 25 1 33 13 -2 14 31 1 14 32 1 15 22 1 16 21 1 35 16 -2 17 27 1 17 31 1 18 28 1 34 18 -2 32 19 -2 36 19 -1 20 33 1 20 34 1 23 26 2 23 27 1 24 26 1 24 28 2 31 25 -2 27 29 2 28 29 1 29 32 1 30 33 1 30 35 1 34 36 1 35 36 1', '36 40 C 23.33 -6.56 C 20.08 -15.20 C 13.56 -6.56 C 11.13 -10.77 O 18.07 -16.56 O 12.51 -16.99 O 11.13 -7.96 O 16.70 -16.65 C 20.88 -7.96 C 19.67 -5.86 C 19.67 -8.66 C 18.44 -6.56 C 13.90 -16.88 C 17.20 -10.06 O 22.12 -5.86 O 17.90 -14.14 O 15.99 -7.96 O 13.36 -12.16 O 16.50 -11.92 O 13.70 -14.45 C 18.68 -15.30 C 20.88 -6.56 C 13.56 -7.96 C 12.34 -10.06 C 18.44 -7.96 C 12.34 -8.66 C 14.78 -8.66 C 13.56 -10.77 C 14.78 -10.06 C 15.90 -15.50 C 17.20 -8.66 C 15.99 -10.77 C 14.50 -15.61 C 14.31 -13.18 C 16.50 -14.24 C 15.71 -13.08 1 15 1 2 21 1 3 23 1 4 24 1 5 21 2 6 13 1 7 26 1 30 8 -1 9 11 1 9 22 2 10 12 2 10 22 1 11 25 2 12 25 1 33 13 -2 14 31 1 14 32 1 15 22 1 16 21 1 35 16 -2 17 27 1 17 31 1 18 28 1 34 18 -2 32 19 -2 36 19 -1 20 33 1 20 34 1 23 26 2 23 27 1 24 26 1 24 28 2 31 25 -2 27 29 2 28 29 1 29 32 1 30 33 1 30 35 1 34 36 1 35 36 1', '36 40 C:55 23.33 -6.56 C:21 20.08 -15.20 C:9 13.56 -6.56 C:9 11.13 -10.77 O 18.07 -16.56 O 12.51 -16.99 O 11.13 -7.96 O 16.70 -16.65 C:114 20.88 -7.96 C:114 19.67 -5.86 C:128 19.67 -8.66 C:128 18.44 -6.56 C:62 13.90 -16.88 C:38 17.20 -10.06 O 22.12 -5.86 O 17.90 -14.14 O 15.99 -7.96 O 13.36 -12.16 O 16.50 -11.92 O 13.70 -14.45 C:170 18.68 -15.30 C:160 20.88 -6.56 C:109 13.56 -7.96 C:110 12.34 -10.06 C:134 18.44 -7.96 C:154 12.34 -8.66 C:152 14.78 -8.66 C:152 13.56 -10.77 C:113 14.78 -10.06 C:68 15.90 -15.50 C:77 17.20 -8.66 C:73 15.99 -10.77 C:78 14.50 -15.61 C:102 14.31 -13.18 C:75 16.50 -14.24 C:84 15.71 -13.08 1 15 1 2 21 1 3 23 1 4 24 1 5 21 2 6 13 1 7 26 1 30 8 -1 9 11 1 9 22 2 10 12 2 10 22 1 11 25 2 12 25 1 33 13 -2 14 31 1 14 32 1 15 22 1 16 21 1 35 16 -2 17 27 1 17 31 1 18 28 1 34 18 -2 32 19 -2 36 19 -1 20 33 1 20 34 1 23 26 2 23 27 1 24 26 1 24 28 2 31 25 -2 27 29 2 28 29 1 29 32 1 30 33 1 30 35 1 34 36 1 35 36 1', 'C26H30O10', 502.272, 'A', 'np06_265_2', 4475, '', '', '1', 47, NULL, NULL),
(17802, 'Abacopterin C', '', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:104001]O[c:104]5[cH:103][cH:102][c:101]([C@@H:2]2[CH2:3][C@@H:4]4O[C@H:202]1[C@H:203](O)[C@@H:204](O)[C@H:205]([CH2:206]O)O[C@@H:201]1O[c:5]3[c:6]([CH3:6001])[c:7](O)[c:8]([CH3:8001])[c:9](O2)[c:10]34)[cH:106][cH:105]5', 'COc5ccc([C@@H]2C[C@@H]4O[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1Oc3c(C)c(O)c(C)c(O2)c34)cc5', '[CH3:55]O[c:159]5[cH:114][cH:128][c:133]([C@@H:76]2[CH2:37][C@@H:72]4O[C@H:86]1[C@H:74](O)[C@@H:70](O)[C@H:78]([CH2:61]O)O[C@@H:102]1O[c:151]3[c:110]([CH3:10])[c:153](O)[c:108]([CH3:9])[c:152](O2)[c:112]34)[cH:128][cH:114]5', '33 37 C:104001 23.33 -6.56 C:8001 13.56 -6.56 C:6001 11.13 -10.77 O 12.51 -16.99 O 11.13 -7.96 O 16.70 -16.65 O 17.90 -14.14 C:103 20.88 -7.96 C:105 19.67 -5.86 C:102 19.67 -8.66 C:106 18.44 -6.56 C:206 13.90 -16.88 C:3 17.20 -10.06 O 22.12 -5.86 O 15.99 -7.96 O 13.36 -12.16 O 13.70 -14.45 O 16.50 -11.92 C:104 20.88 -6.56 C:8 13.56 -7.96 C:6 12.34 -10.06 C:101 18.44 -7.96 C:7 12.34 -8.66 C:9 14.78 -8.66 C:5 13.56 -10.77 C:10 14.78 -10.06 C:204 15.90 -15.50 C:203 16.50 -14.24 C:2 17.20 -8.66 C:4 15.99 -10.77 C:205 14.50 -15.61 C:201 14.31 -13.18 C:202 15.71 -13.08 1 14 1 2 20 1 3 21 1 4 12 1 5 23 1 27 6 -1 28 7 -2 8 10 1 8 19 2 9 11 2 9 19 1 10 22 2 11 22 1 31 12 -2 13 29 1 13 30 1 14 19 1 15 24 1 15 29 1 16 25 1 32 16 -2 17 31 1 17 32 1 30 18 -2 33 18 -1 20 23 2 20 24 1 21 23 1 21 25 2 29 22 -2 24 26 2 25 26 1 26 30 1 27 28 1 27 31 1 28 33 1 32 33 1', '33 37 C 23.33 -6.56 C 13.56 -6.56 C 11.13 -10.77 O 12.51 -16.99 O 11.13 -7.96 O 16.70 -16.65 O 17.90 -14.14 C 20.88 -7.96 C 19.67 -5.86 C 19.67 -8.66 C 18.44 -6.56 C 13.90 -16.88 C 17.20 -10.06 O 22.12 -5.86 O 15.99 -7.96 O 13.36 -12.16 O 13.70 -14.45 O 16.50 -11.92 C 20.88 -6.56 C 13.56 -7.96 C 12.34 -10.06 C 18.44 -7.96 C 12.34 -8.66 C 14.78 -8.66 C 13.56 -10.77 C 14.78 -10.06 C 15.90 -15.50 C 16.50 -14.24 C 17.20 -8.66 C 15.99 -10.77 C 14.50 -15.61 C 14.31 -13.18 C 15.71 -13.08 1 14 1 2 20 1 3 21 1 4 12 1 5 23 1 27 6 -1 28 7 -2 8 10 1 8 19 2 9 11 2 9 19 1 10 22 2 11 22 1 31 12 -2 13 29 1 13 30 1 14 19 1 15 24 1 15 29 1 16 25 1 32 16 -2 17 31 1 17 32 1 30 18 -2 33 18 -1 20 23 2 20 24 1 21 23 1 21 25 2 29 22 -2 24 26 2 25 26 1 26 30 1 27 28 1 27 31 1 28 33 1 32 33 1', '33 37 C:55 23.33 -6.56 C:9 13.56 -6.56 C:10 11.13 -10.77 O 12.51 -16.99 O 11.13 -7.96 O 16.70 -16.65 O 17.90 -14.14 C:114 20.88 -7.96 C:114 19.67 -5.86 C:128 19.67 -8.66 C:128 18.44 -6.56 C:61 13.90 -16.88 C:37 17.20 -10.06 O 22.12 -5.86 O 15.99 -7.96 O 13.36 -12.16 O 13.70 -14.45 O 16.50 -11.92 C:159 20.88 -6.56 C:108 13.56 -7.96 C:110 12.34 -10.06 C:133 18.44 -7.96 C:153 12.34 -8.66 C:152 14.78 -8.66 C:151 13.56 -10.77 C:112 14.78 -10.06 C:70 15.90 -15.50 C:74 16.50 -14.24 C:76 17.20 -8.66 C:72 15.99 -10.77 C:78 14.50 -15.61 C:102 14.31 -13.18 C:86 15.71 -13.08 1 14 1 2 20 1 3 21 1 4 12 1 5 23 1 27 6 -1 28 7 -2 8 10 1 8 19 2 9 11 2 9 19 1 10 22 2 11 22 1 31 12 -2 13 29 1 13 30 1 14 19 1 15 24 1 15 29 1 16 25 1 32 16 -2 17 31 1 17 32 1 30 18 -2 33 18 -1 20 23 2 20 24 1 21 23 1 21 25 2 29 22 -2 24 26 2 25 26 1 26 30 1 27 28 1 27 31 1 28 33 1 32 33 1', 'C24H28O9', 460.251, 'D', 'np06_265_3', 4475, '', '', '1', 47, NULL, NULL),
(17803, 'AbacopterinD', '', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:104001]O[c:104]6[cH:105][cH:106][c:101]([C@@H:2]1[CH2:3][C@@H:4](O)[c:10]4[c:9](O1)[c:8]([CH3:8001])[c:7]3O[C@@H:301]2O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]2O[CH2:6001][c:6]3[c:5]4O[C@@H:201]5O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]5O)[cH:102][cH:103]6', 'COc6ccc([C@@H]1C[C@@H](O)c4c(O1)c(C)c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OCc3c4O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc6', '[CH3:55]O[c:159]6[cH:115][cH:128][c:133]([C@@H:72]1[CH2:37][C@@H:57](O)[c:116]4[c:153](O1)[c:115]([CH3:9])[c:154]3O[C@@H:102]2O[C@H:78]([CH2:61]O)[C@@H:70](O)[C@H:74](O)[C@H:86]2O[CH2:64][c:120]3[c:150]4O[C@@H:105]5O[C@H:77]([CH2:61]O)[C@@H:70](O)[C@H:76](O)[C@H:74]5O)[cH:128][cH:115]6', '45 50 C:104001 26.04 -7.51 C:8001 16.34 -7.51 O 11.49 -11.72 O 10.32 -5.56 O 18.76 -13.12 O 13.93 -17.32 O 11.49 -15.92 O 8.47 -9.24 O 16.34 -15.92 O 10.03 -11.64 C:105 22.39 -6.82 C:103 23.60 -8.91 C:106 21.19 -7.51 C:102 22.39 -9.61 C:206 11.49 -13.12 C:306 9.70 -6.82 C:6001 14.02 -11.89 C:3 19.97 -11.02 O 24.82 -6.82 O 12.65 -11.57 O 18.76 -8.91 O 14.02 -8.74 O 16.34 -13.12 O 13.93 -13.12 O 11.87 -7.88 C:104 23.60 -7.51 C:8 16.34 -8.91 C:101 21.19 -8.91 C:6 15.13 -11.02 C:7 15.13 -9.61 C:9 17.56 -9.61 C:5 16.34 -11.72 C:10 17.56 -11.02 C:4 18.76 -11.72 C:203 13.93 -15.92 C:204 12.70 -15.22 C:304 9.87 -9.24 C:202 15.13 -15.22 C:303 10.65 -10.39 C:2 19.97 -9.61 C:205 12.70 -13.82 C:305 10.48 -7.98 C:201 15.13 -13.82 C:301 12.65 -9.04 C:302 12.05 -10.30 1 19 1 2 27 1 3 15 1 4 16 1 34 5 -1 35 6 -1 36 7 -2 37 8 -2 38 9 -2 39 10 -1 11 13 2 11 26 1 12 14 1 12 26 2 13 28 1 14 28 2 41 15 -1 42 16 -1 17 20 1 17 29 1 18 34 1 18 40 1 19 26 1 45 20 -2 21 31 1 21 40 1 22 30 1 44 22 -1 23 32 1 43 23 -1 24 41 1 24 43 1 25 42 1 25 44 1 27 30 2 27 31 1 40 28 -2 29 30 1 29 32 2 31 33 2 32 33 1 33 34 1 35 36 1 35 38 1 36 41 1 37 39 1 37 42 1 38 43 1 39 45 1 44 45 1', '45 50 C 26.04 -7.51 C 16.34 -7.51 O 11.49 -11.72 O 10.32 -5.56 O 18.76 -13.12 O 13.93 -17.32 O 11.49 -15.92 O 8.47 -9.24 O 16.34 -15.92 O 10.03 -11.64 C 22.39 -6.82 C 23.60 -8.91 C 21.19 -7.51 C 22.39 -9.61 C 11.49 -13.12 C 9.70 -6.82 C 14.02 -11.89 C 19.97 -11.02 O 24.82 -6.82 O 12.65 -11.57 O 18.76 -8.91 O 14.02 -8.74 O 16.34 -13.12 O 13.93 -13.12 O 11.87 -7.88 C 23.60 -7.51 C 16.34 -8.91 C 21.19 -8.91 C 15.13 -11.02 C 15.13 -9.61 C 17.56 -9.61 C 16.34 -11.72 C 17.56 -11.02 C 18.76 -11.72 C 13.93 -15.92 C 12.70 -15.22 C 9.87 -9.24 C 15.13 -15.22 C 10.65 -10.39 C 19.97 -9.61 C 12.70 -13.82 C 10.48 -7.98 C 15.13 -13.82 C 12.65 -9.04 C 12.05 -10.30 1 19 1 2 27 1 3 15 1 4 16 1 34 5 -1 35 6 -1 36 7 -2 37 8 -2 38 9 -2 39 10 -1 11 13 2 11 26 1 12 14 1 12 26 2 13 28 1 14 28 2 41 15 -1 42 16 -1 17 20 1 17 29 1 18 34 1 18 40 1 19 26 1 45 20 -2 21 31 1 21 40 1 22 30 1 44 22 -1 23 32 1 43 23 -1 24 41 1 24 43 1 25 42 1 25 44 1 27 30 2 27 31 1 40 28 -2 29 30 1 29 32 2 31 33 2 32 33 1 33 34 1 35 36 1 35 38 1 36 41 1 37 39 1 37 42 1 38 43 1 39 45 1 44 45 1', '45 50 C:55 26.04 -7.51 C:9 16.34 -7.51 O 11.49 -11.72 O 10.32 -5.56 O 18.76 -13.12 O 13.93 -17.32 O 11.49 -15.92 O 8.47 -9.24 O 16.34 -15.92 O 10.03 -11.64 C:115 22.39 -6.82 C:115 23.60 -8.91 C:128 21.19 -7.51 C:128 22.39 -9.61 C:61 11.49 -13.12 C:61 9.70 -6.82 C:64 14.02 -11.89 C:37 19.97 -11.02 O 24.82 -6.82 O 12.65 -11.57 O 18.76 -8.91 O 14.02 -8.74 O 16.34 -13.12 O 13.93 -13.12 O 11.87 -7.88 C:159 23.60 -7.51 C:115 16.34 -8.91 C:133 21.19 -8.91 C:120 15.13 -11.02 C:154 15.13 -9.61 C:153 17.56 -9.61 C:150 16.34 -11.72 C:116 17.56 -11.02 C:57 18.76 -11.72 C:76 13.93 -15.92 C:70 12.70 -15.22 C:70 9.87 -9.24 C:74 15.13 -15.22 C:74 10.65 -10.39 C:72 19.97 -9.61 C:77 12.70 -13.82 C:78 10.48 -7.98 C:105 15.13 -13.82 C:102 12.65 -9.04 C:86 12.05 -10.30 1 19 1 2 27 1 3 15 1 4 16 1 34 5 -1 35 6 -1 36 7 -2 37 8 -2 38 9 -2 39 10 -1 11 13 2 11 26 1 12 14 1 12 26 2 13 28 1 14 28 2 41 15 -1 42 16 -1 17 20 1 17 29 1 18 34 1 18 40 1 19 26 1 45 20 -2 21 31 1 21 40 1 22 30 1 44 22 -1 23 32 1 43 23 -1 24 41 1 24 43 1 25 42 1 25 44 1 27 30 2 27 31 1 40 28 -2 29 30 1 29 32 2 31 33 2 32 33 1 33 34 1 35 36 1 35 38 1 36 41 1 37 39 1 37 42 1 38 43 1 39 45 1 44 45 1', 'C30H38O15', 638.312, 'D', 'np06_265_4', 4475, '', '', '1', 47, NULL, NULL),
(17804, 'Triphyllin A', '', 'Flavonoids', 'Flavonoids', 'Flavanols', '[CH3:104001]O[c:104]5[cH:105][cH:106][c:101]([C@@H:2]1[CH2:3][C@@H:4](O)[c:10]3[c:9](O1)[c:8]([CH3:8001])[c:7](O[C@@H:301]2O[C@H:305]([CH2:306]O)[C@@H:304](O)[C@H:303](O)[C@H:302]2O)[c:6]([CH2:6001]O)[c:5]3O[C@@H:201]4O[C@H:205]([CH2:206]O)[C@@H:204](O)[C@H:203](O)[C@H:202]4O)[cH:102][cH:103]5', 'COc5ccc([C@@H]1C[C@@H](O)c3c(O1)c(C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c3O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc5', '[CH3:55]O[c:159]5[cH:114][cH:128][c:133]([C@@H:72]1[CH2:37][C@@H:57](O)[c:116]3[c:153](O1)[c:116]([CH3:10])[c:154](O[C@@H:104]2O[C@H:77]([CH2:61]O)[C@@H:70](O)[C@H:76](O)[C@H:74]2O)[c:121]([CH2:53]O)[c:152]3O[C@@H:104]4O[C@H:77]([CH2:61]O)[C@@H:70](O)[C@H:76](O)[C@H:74]4O)[cH:128][cH:114]5', '46 50 C:104001 24.53 -8.63 C:8001 14.83 -8.63 O 11.20 -12.17 O 16.05 -6.57 O 9.99 -12.85 O 17.24 -14.25 O 10.02 -5.79 O 12.42 -18.44 O 12.42 -4.42 O 9.99 -17.04 O 10.02 -8.63 O 14.83 -17.04 C:105 20.88 -7.92 C:103 22.09 -10.04 C:106 19.68 -8.63 C:102 20.88 -10.75 C:6001 12.42 -12.85 C:306 14.87 -5.82 C:206 9.99 -14.25 C:3 18.45 -12.17 O 23.31 -7.95 O 17.24 -10.04 O 12.42 -10.04 O 14.83 -14.25 O 13.64 -7.92 O 12.42 -14.25 C:104 22.09 -8.63 C:8 14.83 -10.04 C:101 19.68 -10.04 C:6 13.62 -12.17 C:7 13.62 -10.75 C:9 16.05 -10.75 C:5 14.83 -12.85 C:10 16.05 -12.17 C:4 17.24 -12.85 C:303 11.23 -6.51 C:203 12.42 -17.04 C:304 12.42 -5.82 C:204 11.20 -16.35 C:302 11.23 -7.92 C:202 13.62 -16.35 C:2 18.45 -10.75 C:305 13.64 -6.51 C:205 11.20 -14.95 C:301 12.42 -8.63 C:201 13.62 -14.95 1 21 1 2 28 1 3 17 1 4 18 1 5 19 1 35 6 -1 36 7 -1 37 8 -1 38 9 -2 39 10 -2 40 11 -2 41 12 -2 13 15 2 13 27 1 14 16 1 14 27 2 15 29 1 16 29 2 17 30 1 43 18 -1 44 19 -1 20 35 1 20 42 1 21 27 1 22 32 1 22 42 1 23 31 1 45 23 -1 24 33 1 46 24 -1 25 43 1 25 45 1 26 44 1 26 46 1 28 31 2 28 32 1 42 29 -2 30 31 1 30 33 2 32 34 2 33 34 1 34 35 1 36 38 1 36 40 1 37 39 1 37 41 1 38 43 1 39 44 1 40 45 1 41 46 1', '46 50 C 24.53 -8.63 C 14.83 -8.63 O 11.20 -12.17 O 16.05 -6.57 O 9.99 -12.85 O 17.24 -14.25 O 10.02 -5.79 O 12.42 -18.44 O 12.42 -4.42 O 9.99 -17.04 O 10.02 -8.63 O 14.83 -17.04 C 20.88 -7.92 C 22.09 -10.04 C 19.68 -8.63 C 20.88 -10.75 C 12.42 -12.85 C 14.87 -5.82 C 9.99 -14.25 C 18.45 -12.17 O 23.31 -7.95 O 17.24 -10.04 O 12.42 -10.04 O 14.83 -14.25 O 13.64 -7.92 O 12.42 -14.25 C 22.09 -8.63 C 14.83 -10.04 C 19.68 -10.04 C 13.62 -12.17 C 13.62 -10.75 C 16.05 -10.75 C 14.83 -12.85 C 16.05 -12.17 C 17.24 -12.85 C 11.23 -6.51 C 12.42 -17.04 C 12.42 -5.82 C 11.20 -16.35 C 11.23 -7.92 C 13.62 -16.35 C 18.45 -10.75 C 13.64 -6.51 C 11.20 -14.95 C 12.42 -8.63 C 13.62 -14.95 1 21 1 2 28 1 3 17 1 4 18 1 5 19 1 35 6 -1 36 7 -1 37 8 -1 38 9 -2 39 10 -2 40 11 -2 41 12 -2 13 15 2 13 27 1 14 16 1 14 27 2 15 29 1 16 29 2 17 30 1 43 18 -1 44 19 -1 20 35 1 20 42 1 21 27 1 22 32 1 22 42 1 23 31 1 45 23 -1 24 33 1 46 24 -1 25 43 1 25 45 1 26 44 1 26 46 1 28 31 2 28 32 1 42 29 -2 30 31 1 30 33 2 32 34 2 33 34 1 34 35 1 36 38 1 36 40 1 37 39 1 37 41 1 38 43 1 39 44 1 40 45 1 41 46 1', '46 50 C:55 24.53 -8.63 C:10 14.83 -8.63 O 11.20 -12.17 O 16.05 -6.57 O 9.99 -12.85 O 17.24 -14.25 O 10.02 -5.79 O 12.42 -18.44 O 12.42 -4.42 O 9.99 -17.04 O 10.02 -8.63 O 14.83 -17.04 C:114 20.88 -7.92 C:114 22.09 -10.04 C:128 19.68 -8.63 C:128 20.88 -10.75 C:53 12.42 -12.85 C:61 14.87 -5.82 C:61 9.99 -14.25 C:37 18.45 -12.17 O 23.31 -7.95 O 17.24 -10.04 O 12.42 -10.04 O 14.83 -14.25 O 13.64 -7.92 O 12.42 -14.25 C:159 22.09 -8.63 C:116 14.83 -10.04 C:133 19.68 -10.04 C:121 13.62 -12.17 C:154 13.62 -10.75 C:153 16.05 -10.75 C:152 14.83 -12.85 C:116 16.05 -12.17 C:57 17.24 -12.85 C:76 11.23 -6.51 C:76 12.42 -17.04 C:70 12.42 -5.82 C:70 11.20 -16.35 C:74 11.23 -7.92 C:74 13.62 -16.35 C:72 18.45 -10.75 C:77 13.64 -6.51 C:77 11.20 -14.95 C:104 12.42 -8.63 C:104 13.62 -14.95 1 21 1 2 28 1 3 17 1 4 18 1 5 19 1 35 6 -1 36 7 -1 37 8 -1 38 9 -2 39 10 -2 40 11 -2 41 12 -2 13 15 2 13 27 1 14 16 1 14 27 2 15 29 1 16 29 2 17 30 1 43 18 -1 44 19 -1 20 35 1 20 42 1 21 27 1 22 32 1 22 42 1 23 31 1 45 23 -1 24 33 1 46 24 -1 25 43 1 25 45 1 26 44 1 26 46 1 28 31 2 28 32 1 42 29 -2 30 31 1 30 33 2 32 34 2 33 34 1 34 35 1 36 38 1 36 40 1 37 39 1 37 41 1 38 43 1 39 44 1 40 45 1 41 46 1', 'C30H40O16', 656.311, 'D', 'np06_265_5', 4475, '', '', '1', 47, NULL, NULL),
(17805, 'Actaealactone', '', 'Lignans', 'Lignans', 'Dibenzylbutyrolactones', 'O=[C:9]2O[CH2:109][C:108](O)([C:107](=O)[c:101]1[cH:106][cH:105][c:104](O)[c:103](O)[cH:102]1)[C:8]2=[CH:7][c:1]3[cH:6][cH:5][c:4](O)[c:3](O)[cH:2]3', 'O=C2OCC(O)(C(=O)c1ccc(O)c(O)c1)C2=Cc3ccc(O)c(O)c3', 'O=[C:172]2O[CH2:78][C:80](O)([C:196](=O)[c:125]1[cH:123][cH:114][c:152](O)[c:145](O)[cH:116]1)[C:124]2=[CH:144][c:125]3[cH:125][cH:115][c:149](O)[c:145](O)[cH:118]3', '26 28 O 21.16 -6.69 O 17.49 -9.67 O 12.94 -10.58 O 18.19 -16.14 O 12.94 -7.78 O 20.61 -14.72 O 19.39 -11.29 C:7 17.95 -7.79 C:6 16.63 -9.89 C:5 15.39 -10.58 C:105 16.99 -14.04 C:106 16.99 -12.68 C:2 15.39 -7.78 C:102 19.39 -12.68 C:109 20.72 -10.31 O 21.52 -9.16 C:9 20.72 -8.03 C:107 18.19 -10.58 C:8 19.39 -8.48 C:1 16.63 -8.48 C:4 14.16 -9.89 C:104 18.19 -14.72 C:3 14.16 -8.48 C:103 19.39 -14.04 C:101 18.19 -11.98 C:108 19.39 -9.89 1 17 2 2 18 2 3 21 1 4 22 1 5 23 1 6 24 1 7 26 1 8 19 2 8 20 1 9 10 2 9 20 1 10 21 1 11 12 1 11 22 2 12 25 2 13 20 2 13 23 1 14 24 2 14 25 1 15 16 1 15 26 1 16 17 1 17 19 1 18 25 1 18 26 1 19 26 1 21 23 2 22 24 1', '26 28 O 21.16 -6.69 O 17.49 -9.67 O 12.94 -10.58 O 18.19 -16.14 O 12.94 -7.78 O 20.61 -14.72 O 19.39 -11.29 C 17.95 -7.79 C 16.63 -9.89 C 15.39 -10.58 C 16.99 -14.04 C 16.99 -12.68 C 15.39 -7.78 C 19.39 -12.68 C 20.72 -10.31 O 21.52 -9.16 C 20.72 -8.03 C 18.19 -10.58 C 19.39 -8.48 C 16.63 -8.48 C 14.16 -9.89 C 18.19 -14.72 C 14.16 -8.48 C 19.39 -14.04 C 18.19 -11.98 C 19.39 -9.89 1 17 2 2 18 2 3 21 1 4 22 1 5 23 1 6 24 1 7 26 1 8 19 2 8 20 1 9 10 2 9 20 1 10 21 1 11 12 1 11 22 2 12 25 2 13 20 2 13 23 1 14 24 2 14 25 1 15 16 1 15 26 1 16 17 1 17 19 1 18 25 1 18 26 1 19 26 1 21 23 2 22 24 1', '26 28 O 21.16 -6.69 O 17.49 -9.67 O 12.94 -10.58 O 18.19 -16.14 O 12.94 -7.78 O 20.61 -14.72 O 19.39 -11.29 C:144 17.95 -7.79 C:125 16.63 -9.89 C:115 15.39 -10.58 C:114 16.99 -14.04 C:123 16.99 -12.68 C:118 15.39 -7.78 C:116 19.39 -12.68 C:78 20.72 -10.31 O 21.52 -9.16 C:172 20.72 -8.03 C:196 18.19 -10.58 C:124 19.39 -8.48 C:125 16.63 -8.48 C:149 14.16 -9.89 C:152 18.19 -14.72 C:145 14.16 -8.48 C:145 19.39 -14.04 C:125 18.19 -11.98 C:80 19.39 -9.89 1 17 2 2 18 2 3 21 1 4 22 1 5 23 1 6 24 1 7 26 1 8 19 2 8 20 1 9 10 2 9 20 1 10 21 1 11 12 1 11 22 2 12 25 2 13 20 2 13 23 1 14 24 2 14 25 1 15 16 1 15 26 1 16 17 1 17 19 1 18 25 1 18 26 1 19 26 1 21 23 2 22 24 1', 'C18H14O8', 358.188, 'M', 'np06_314_1', 4476, '', '', '1', 47, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(17806, 'Cimicifugic Acid G', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:4001]O[c:4]2[cH:5][cH:6][c:1]([CH:7]=[CH:8][C:9](=O)O[C@H:101]([C:101001](=O)O)[C@@:102](O)([CH2:103][c:104]1[cH:109][cH:108][c:107](O)[c:106](O)[cH:105]1)[C:102001](=O)O)[cH:2][c:3]2O[CH3:3001]', 'COc2ccc(C=CC(=O)O[C@H](C(=O)O)[C@@](O)(Cc1ccc(O)c(O)c1)C(=O)O)cc2OC', '[CH3:55]O[c:152]2[cH:111][cH:123][c:127]([CH:146]=[CH:114][C:167](=O)O[C@H:77]([C:170](=O)O)[C@@:79](O)([CH2:41][c:127]1[cH:122][cH:115][c:144](O)[c:9999](O)[cH:117]1)[C:174](=O)O)[cH:110][c:150]2O[CH3:55]', '33 34 C:4001 8.16 -12.11 C:3001 10.57 -14.90 O 16.65 -8.61 O 17.86 -7.91 O 17.93 -11.31 O 20.28 -7.91 O 19.63 -13.05 O 26.33 -12.81 O 26.33 -10.01 O 21.26 -11.71 C:8 15.44 -10.71 C:7 14.23 -10.01 C:6 11.79 -10.01 C:108 23.90 -12.81 C:109 22.69 -12.11 C:5 10.57 -10.71 C:2 13.00 -12.11 C:105 23.90 -10.01 C:103 21.50 -10.01 O 9.37 -12.81 O 11.79 -14.21 O 17.86 -10.71 C:9 16.65 -10.01 C:101001 19.07 -8.61 C:102001 19.28 -11.69 C:1 13.00 -10.71 C:107 25.12 -12.11 C:106 25.12 -10.71 C:104 22.69 -10.71 C:4 10.57 -12.11 C:3 11.79 -12.81 C:101 19.07 -10.01 C:102 20.28 -10.71 1 20 1 2 21 1 3 23 2 4 24 2 5 25 2 6 24 1 7 25 1 8 27 1 9 28 1 33 10 -2 11 12 2 11 23 1 12 26 1 13 16 1 13 26 2 14 15 1 14 27 2 15 29 2 16 30 2 17 26 1 17 31 2 18 28 2 18 29 1 19 29 1 19 33 1 20 30 1 21 31 1 22 23 1 22 32 1 32 24 -2 33 25 -1 27 28 1 30 31 1 32 33 1', '33 34 C 8.16 -12.11 C 10.57 -14.90 O 16.65 -8.61 O 17.86 -7.91 O 17.93 -11.31 O 20.28 -7.91 O 19.63 -13.05 O 26.33 -12.81 O 26.33 -10.01 O 21.26 -11.71 C 15.44 -10.71 C 14.23 -10.01 C 11.79 -10.01 C 23.90 -12.81 C 22.69 -12.11 C 10.57 -10.71 C 13.00 -12.11 C 23.90 -10.01 C 21.50 -10.01 O 9.37 -12.81 O 11.79 -14.21 O 17.86 -10.71 C 16.65 -10.01 C 19.07 -8.61 C 19.28 -11.69 C 13.00 -10.71 C 25.12 -12.11 C 25.12 -10.71 C 22.69 -10.71 C 10.57 -12.11 C 11.79 -12.81 C 19.07 -10.01 C 20.28 -10.71 1 20 1 2 21 1 3 23 2 4 24 2 5 25 2 6 24 1 7 25 1 8 27 1 9 28 1 33 10 -2 11 12 2 11 23 1 12 26 1 13 16 1 13 26 2 14 15 1 14 27 2 15 29 2 16 30 2 17 26 1 17 31 2 18 28 2 18 29 1 19 29 1 19 33 1 20 30 1 21 31 1 22 23 1 22 32 1 32 24 -2 33 25 -1 27 28 1 30 31 1 32 33 1', '33 34 C:55 8.16 -12.11 C:55 10.57 -14.90 O 16.65 -8.61 O 17.86 -7.91 O 17.93 -11.31 O 20.28 -7.91 O 19.63 -13.05 O 26.33 -12.81 O 26.33 -10.01 O 21.26 -11.71 C:114 15.44 -10.71 C:146 14.23 -10.01 C:123 11.79 -10.01 C:115 23.90 -12.81 C:122 22.69 -12.11 C:111 10.57 -10.71 C:110 13.00 -12.11 C:117 23.90 -10.01 C:41 21.50 -10.01 O 9.37 -12.81 O 11.79 -14.21 O 17.86 -10.71 C:167 16.65 -10.01 C:170 19.07 -8.61 C:174 19.28 -11.69 C:127 13.00 -10.71 C:144 25.12 -12.11 C 25.12 -10.71 C:127 22.69 -10.71 C:152 10.57 -12.11 C:150 11.79 -12.81 C:77 19.07 -10.01 C:79 20.28 -10.71 1 20 1 2 21 1 3 23 2 4 24 2 5 25 2 6 24 1 7 25 1 8 27 1 9 28 1 33 10 -2 11 12 2 11 23 1 12 26 1 13 16 1 13 26 2 14 15 1 14 27 2 15 29 2 16 30 2 17 26 1 17 31 2 18 28 2 18 29 1 19 29 1 19 33 1 20 30 1 21 31 1 22 23 1 22 32 1 32 24 -2 33 25 -1 27 28 1 30 31 1 32 33 1', 'C22H22O11', 462.229, 'M', 'np06_314_2', 4476, 'The chemical shift at C-6'' is not correct in the papaer (114.3 ppm)', '', '1', 47, NULL, NULL),
(17807, 'Rautandiol A', '', 'Flavonoids', 'Pterocarpanoids', '', '[H][C@@:6001]35[CH2:6]O[c:4001]2[cH:4][c:3]1O[C:103]([CH3:104])([CH3:105])[CH:102](O)[CH2:101][c:2]1[cH:1][c:11002]2[C@:11001]3([H])O[c:10001]4[cH:10][c:9](O)[cH:8][cH:7][c:6002]45', '[H][C@@]35COc2cc1OC(C)(C)C(O)Cc1cc2[C@]3([H])Oc4cc(O)ccc45', '[H][C@@:41]35[CH2:68]O[c:156]2[cH:105][c:156]1O[C:78]([CH3:26])([CH3:21])[CH:71](O)[CH2:32][c:115]1[cH:133][c:114]2[C@:80]3([H])O[c:162]4[cH:99][c:160](O)[cH:109][cH:126][c:120]45', '27 31 H 19.88 -11.63 H 18.63 -10.30 C:104 12.09 -7.81 C:105 11.07 -9.56 O 23.44 -15.02 O 11.26 -11.32 C:8 23.21 -12.58 C:7 22.36 -11.41 C:10 21.19 -14.05 C:1 16.16 -11.32 C:4 16.16 -8.48 C:6 19.88 -9.19 C:101 13.69 -11.32 O 18.63 -8.48 O 13.69 -8.48 O 18.93 -12.72 C:9 22.62 -13.89 C:2 14.93 -10.61 C:4001 17.40 -9.19 C:3 14.93 -9.19 C:10001 20.36 -12.88 C:6002 20.94 -11.56 C:11002 17.40 -10.61 C:102 12.46 -10.61 C:103 12.46 -9.19 C:6001 19.88 -10.61 C:11001 18.63 -11.32 26 1 -2 27 2 -2 3 25 1 4 25 1 5 17 1 6 24 1 7 8 2 7 17 1 8 22 1 9 17 2 9 21 1 10 18 2 10 23 1 11 19 1 11 20 2 12 14 1 12 26 1 13 18 1 13 24 1 14 19 1 15 20 1 15 25 1 16 21 1 16 27 1 18 20 1 19 23 2 21 22 2 22 26 1 23 27 1 24 25 1 26 27 1', '27 31 H 19.88 -11.63 H 18.63 -10.30 C 12.09 -7.81 C 11.07 -9.56 O 23.44 -15.02 O 11.26 -11.32 C 23.21 -12.58 C 22.36 -11.41 C 21.19 -14.05 C 16.16 -11.32 C 16.16 -8.48 C 19.88 -9.19 C 13.69 -11.32 O 18.63 -8.48 O 13.69 -8.48 O 18.93 -12.72 C 22.62 -13.89 C 14.93 -10.61 C 17.40 -9.19 C 14.93 -9.19 C 20.36 -12.88 C 20.94 -11.56 C 17.40 -10.61 C 12.46 -10.61 C 12.46 -9.19 C 19.88 -10.61 C 18.63 -11.32 26 1 -2 27 2 -2 3 25 1 4 25 1 5 17 1 6 24 1 7 8 2 7 17 1 8 22 1 9 17 2 9 21 1 10 18 2 10 23 1 11 19 1 11 20 2 12 14 1 12 26 1 13 18 1 13 24 1 14 19 1 15 20 1 15 25 1 16 21 1 16 27 1 18 20 1 19 23 2 21 22 2 22 26 1 23 27 1 24 25 1 26 27 1', '27 31 H 19.88 -11.63 H 18.63 -10.30 C:26 12.09 -7.81 C:21 11.07 -9.56 O 23.44 -15.02 O 11.26 -11.32 C:109 23.21 -12.58 C:126 22.36 -11.41 C:99 21.19 -14.05 C:133 16.16 -11.32 C:105 16.16 -8.48 C:68 19.88 -9.19 C:32 13.69 -11.32 O 18.63 -8.48 O 13.69 -8.48 O 18.93 -12.72 C:160 22.62 -13.89 C:115 14.93 -10.61 C:156 17.40 -9.19 C:156 14.93 -9.19 C:162 20.36 -12.88 C:120 20.94 -11.56 C:114 17.40 -10.61 C:71 12.46 -10.61 C:78 12.46 -9.19 C:41 19.88 -10.61 C:80 18.63 -11.32 26 1 -2 27 2 -2 3 25 1 4 25 1 5 17 1 6 24 1 7 8 2 7 17 1 8 22 1 9 17 2 9 21 1 10 18 2 10 23 1 11 19 1 11 20 2 12 14 1 12 26 1 13 18 1 13 24 1 14 19 1 15 20 1 15 25 1 16 21 1 16 27 1 18 20 1 19 23 2 21 22 2 22 26 1 23 27 1 24 25 1 26 27 1', 'C20H20O5', 340.227, 'M', 'np06_397_1 ', 4477, '', '', '1', 47, NULL, NULL),
(17808, 'Rautandiol B', '', 'Flavonoids', 'Pterocarpanoids', '', '[H][C@@:6001]35[CH2:6]O[c:4001]2[cH:4][c:3]1O[CH:102]([C:103]([CH3:105])([CH3:104])O)[CH2:101][c:2]1[cH:1][c:11002]2[C@:11001]3([H])O[c:10001]4[cH:10][c:9](O)[cH:8][cH:7][c:6002]45', '[H][C@@]35COc2cc1OC(C(C)(C)O)Cc1cc2[C@]3([H])Oc4cc(O)ccc45', '[H][C@@:41]35[CH2:68]O[c:157]2[cH:99][c:163]1O[CH:91]([C:73]([CH3:25])([CH3:25])O)[CH2:31][c:123]1[cH:128][c:114]2[C@:80]3([H])O[c:162]4[cH:99][c:160](O)[cH:109][cH:126][c:120]45', '27 31 H 20.42 -11.29 H 19.17 -9.95 C:105 11.16 -10.76 C:104 11.16 -8.33 O 23.98 -14.70 O 10.47 -9.55 C:8 23.75 -12.25 C:7 22.90 -11.07 C:10 21.74 -13.73 C:4 16.68 -8.12 C:1 16.68 -10.97 C:6 20.42 -8.83 C:101 14.11 -10.68 O 19.17 -8.12 O 14.11 -8.41 O 19.47 -12.39 C:9 23.16 -13.57 C:2 15.45 -10.26 C:4001 17.93 -8.83 C:3 15.45 -8.83 C:10001 20.90 -12.55 C:6002 21.49 -11.22 C:11002 17.93 -10.26 C:102 13.28 -9.55 C:103 11.87 -9.55 C:6001 20.42 -10.26 C:11001 19.17 -10.97 26 1 -2 27 2 -2 3 25 1 4 25 1 5 17 1 6 25 1 7 8 2 7 17 1 8 22 1 9 17 2 9 21 1 10 19 1 10 20 2 11 18 2 11 23 1 12 14 1 12 26 1 13 18 1 13 24 1 14 19 1 15 20 1 15 24 1 16 21 1 16 27 1 18 20 1 19 23 2 21 22 2 22 26 1 23 27 1 24 25 1 26 27 1', '27 31 H 20.42 -11.29 H 19.17 -9.95 C 11.16 -10.76 C 11.16 -8.33 O 23.98 -14.70 O 10.47 -9.55 C 23.75 -12.25 C 22.90 -11.07 C 21.74 -13.73 C 16.68 -8.12 C 16.68 -10.97 C 20.42 -8.83 C 14.11 -10.68 O 19.17 -8.12 O 14.11 -8.41 O 19.47 -12.39 C 23.16 -13.57 C 15.45 -10.26 C 17.93 -8.83 C 15.45 -8.83 C 20.90 -12.55 C 21.49 -11.22 C 17.93 -10.26 C 13.28 -9.55 C 11.87 -9.55 C 20.42 -10.26 C 19.17 -10.97 26 1 -2 27 2 -2 3 25 1 4 25 1 5 17 1 6 25 1 7 8 2 7 17 1 8 22 1 9 17 2 9 21 1 10 19 1 10 20 2 11 18 2 11 23 1 12 14 1 12 26 1 13 18 1 13 24 1 14 19 1 15 20 1 15 24 1 16 21 1 16 27 1 18 20 1 19 23 2 21 22 2 22 26 1 23 27 1 24 25 1 26 27 1', '27 31 H 20.42 -11.29 H 19.17 -9.95 C:25 11.16 -10.76 C:25 11.16 -8.33 O 23.98 -14.70 O 10.47 -9.55 C:109 23.75 -12.25 C:126 22.90 -11.07 C:99 21.74 -13.73 C:99 16.68 -8.12 C:128 16.68 -10.97 C:68 20.42 -8.83 C:31 14.11 -10.68 O 19.17 -8.12 O 14.11 -8.41 O 19.47 -12.39 C:160 23.16 -13.57 C:123 15.45 -10.26 C:157 17.93 -8.83 C:163 15.45 -8.83 C:162 20.90 -12.55 C:120 21.49 -11.22 C:114 17.93 -10.26 C:91 13.28 -9.55 C:73 11.87 -9.55 C:41 20.42 -10.26 C:80 19.17 -10.97 26 1 -2 27 2 -2 3 25 1 4 25 1 5 17 1 6 25 1 7 8 2 7 17 1 8 22 1 9 17 2 9 21 1 10 19 1 10 20 2 11 18 2 11 23 1 12 14 1 12 26 1 13 18 1 13 24 1 14 19 1 15 20 1 15 24 1 16 21 1 16 27 1 18 20 1 19 23 2 21 22 2 22 26 1 23 27 1 24 25 1 26 27 1', 'C20H20O5', 340.227, 'M', 'np06_397_2 ', 4477, '', '', '1', 47, NULL, NULL),
(17809, '', 'Vanillic acid 4-O-Beta-D-(6''-sinapoyl)glucopyranoside', 'Aromatics', 'Phenyl-alkanoids', 'Phenylmethanoids', '[CH3:206001]O[c:206]3[cH:205][c:204]([CH:203]=[CH:202][C:201](=O)O[CH2:106][C@H:105]2O[C@@H:101](O[c:4]1[cH:5][cH:6][c:1]([C:7](=O)O)[cH:2][c:3]1O[CH3:3001])[C@H:102](O)[C@@H:103](O)[C@@H:104]2O)[cH:209][c:208](O[CH3:208001])[c:207]3O', 'COc3cc(C=CC(=O)OC[C@H]2O[C@@H](Oc1ccc(C(=O)O)cc1OC)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c3O', '[CH3:57]O[c:150]3[cH:107][c:127]([CH:147]=[CH:116][C:169](=O)O[CH2:65][C@H:76]2O[C@@H:102](O[c:152]1[cH:117][cH:125][c:127]([C:170](=O)O)[cH:114][c:150]1O[CH3:57])[C@H:75](O)[C@@H:78](O)[C@@H:72]2O)[cH:107][c:150](O[CH3:57])[c:140]3O', '38 40 C:206001 20.26 -3.72 C:208001 21.49 -9.99 C:3001 17.80 -19.09 O 21.45 -12.81 O 14.20 -10.02 O 22.65 -14.91 O 21.49 -5.81 O 11.79 -17.02 O 11.79 -14.20 O 14.20 -18.41 C:202 16.65 -10.00 C:203 16.65 -8.60 C:6 19.01 -14.20 C:5 17.83 -14.91 C:205 17.83 -6.51 C:209 19.05 -8.60 C:2 20.22 -16.31 C:106 14.20 -12.81 O 19.05 -4.42 O 21.49 -8.59 O 19.01 -18.41 O 15.42 -12.11 O 16.65 -17.05 O 15.42 -14.91 C:7 21.45 -14.20 C:201 15.42 -10.71 C:204 17.83 -7.90 C:1 20.22 -14.91 C:207 20.26 -6.51 C:206 19.05 -5.82 C:208 20.26 -7.90 C:3 19.01 -17.02 C:4 17.83 -16.31 C:103 13.01 -16.31 C:104 13.01 -14.91 C:102 14.20 -17.02 C:105 14.20 -14.20 C:101 15.42 -16.31 1 19 1 2 20 1 3 21 1 4 25 2 5 26 2 6 25 1 7 29 1 34 8 -1 35 9 -2 36 10 -2 11 12 2 11 26 1 12 27 1 13 14 1 13 28 2 14 33 2 15 27 1 15 30 2 16 27 2 16 31 1 17 28 1 17 32 2 18 22 1 37 18 -1 19 30 1 20 31 1 21 32 1 22 26 1 23 33 1 38 23 -1 24 37 1 24 38 1 25 28 1 29 30 1 29 31 2 32 33 1 34 35 1 34 36 1 35 37 1 36 38 1', '38 40 C 20.26 -3.72 C 21.49 -9.99 C 17.80 -19.09 O 21.45 -12.81 O 14.20 -10.02 O 22.65 -14.91 O 21.49 -5.81 O 11.79 -17.02 O 11.79 -14.20 O 14.20 -18.41 C 16.65 -10.00 C 16.65 -8.60 C 19.01 -14.20 C 17.83 -14.91 C 17.83 -6.51 C 19.05 -8.60 C 20.22 -16.31 C 14.20 -12.81 O 19.05 -4.42 O 21.49 -8.59 O 19.01 -18.41 O 15.42 -12.11 O 16.65 -17.05 O 15.42 -14.91 C 21.45 -14.20 C 15.42 -10.71 C 17.83 -7.90 C 20.22 -14.91 C 20.26 -6.51 C 19.05 -5.82 C 20.26 -7.90 C 19.01 -17.02 C 17.83 -16.31 C 13.01 -16.31 C 13.01 -14.91 C 14.20 -17.02 C 14.20 -14.20 C 15.42 -16.31 1 19 1 2 20 1 3 21 1 4 25 2 5 26 2 6 25 1 7 29 1 34 8 -1 35 9 -2 36 10 -2 11 12 2 11 26 1 12 27 1 13 14 1 13 28 2 14 33 2 15 27 1 15 30 2 16 27 2 16 31 1 17 28 1 17 32 2 18 22 1 37 18 -1 19 30 1 20 31 1 21 32 1 22 26 1 23 33 1 38 23 -1 24 37 1 24 38 1 25 28 1 29 30 1 29 31 2 32 33 1 34 35 1 34 36 1 35 37 1 36 38 1', '38 40 C:57 20.26 -3.72 C:57 21.49 -9.99 C:57 17.80 -19.09 O 21.45 -12.81 O 14.20 -10.02 O 22.65 -14.91 O 21.49 -5.81 O 11.79 -17.02 O 11.79 -14.20 O 14.20 -18.41 C:116 16.65 -10.00 C:147 16.65 -8.60 C:125 19.01 -14.20 C:117 17.83 -14.91 C:107 17.83 -6.51 C:107 19.05 -8.60 C:114 20.22 -16.31 C:65 14.20 -12.81 O 19.05 -4.42 O 21.49 -8.59 O 19.01 -18.41 O 15.42 -12.11 O 16.65 -17.05 O 15.42 -14.91 C:170 21.45 -14.20 C:169 15.42 -10.71 C:127 17.83 -7.90 C:127 20.22 -14.91 C:140 20.26 -6.51 C:150 19.05 -5.82 C:150 20.26 -7.90 C:150 19.01 -17.02 C:152 17.83 -16.31 C:78 13.01 -16.31 C:72 13.01 -14.91 C:75 14.20 -17.02 C:76 14.20 -14.20 C:102 15.42 -16.31 1 19 1 2 20 1 3 21 1 4 25 2 5 26 2 6 25 1 7 29 1 34 8 -1 35 9 -2 36 10 -2 11 12 2 11 26 1 12 27 1 13 14 1 13 28 2 14 33 2 15 27 1 15 30 2 16 27 2 16 31 1 17 28 1 17 32 2 18 22 1 37 18 -1 19 30 1 20 31 1 21 32 1 22 26 1 23 33 1 38 23 -1 24 37 1 24 38 1 25 28 1 29 30 1 29 31 2 32 33 1 34 35 1 34 36 1 35 37 1 36 38 1', 'C25H28O13', 536.26, 'M', 'np06_600_1', 4478, '', '', '1', 47, NULL, NULL),
(17810, '', 'Methyl 5-O-caffeoyl-4-O-sinapoylquinate', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:103002]O[C:103001](=O)[C@@:103]3(O)[CH2:104][C@H:105](O)[C@H:106](O[C:201](=O)[CH:202]=[CH:203][c:204]1[cH:205][c:206](O[CH3:206001])[c:207](O)[c:208](O[CH3:208001])[cH:209]1)[C@@H:101](O[C:9](=O)[CH:8]=[CH:7][c:1]2[cH:6][cH:5][c:4](O)[c:3](O)[cH:2]2)[CH2:102]3', 'COC(=O)[C@@]3(O)C[C@H](O)[C@H](OC(=O)C=Cc1cc(OC)c(O)c(OC)c1)[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)C3', '[CH3:54]O[C:176](=O)[C@@:76]3(O)[CH2:39][C@H:69](O)[C@H:75](O[C:169](=O)[CH:116]=[CH:148][c:127]1[cH:107][c:150](O[CH3:57])[c:140](O)[c:150](O[CH3:57])[cH:107]1)[C@@H:70](O[C:168](=O)[CH:115]=[CH:148][c:124]2[cH:128][cH:116][c:147](O)[c:150](O)[cH:117]2)[CH2:39]3', '41 43 C:103002 24.33 -4.59 C:206001 21.04 -18.89 C:208001 14.98 -16.79 O 17.41 -6.99 O 18.62 -10.49 O 21.66 -3.94 O 10.15 -11.19 O 12.57 -12.59 O 18.62 -18.89 O 23.48 -9.08 O 20.06 -5.30 C:8 16.19 -9.08 C:202 19.83 -12.59 C:7 15.02 -8.38 C:203 18.62 -13.29 C:6 12.57 -8.38 C:5 11.36 -9.08 C:2 13.79 -10.49 C:205 19.83 -15.39 C:209 17.41 -15.39 C:104 22.28 -6.99 C:102 19.83 -6.99 O 23.38 -5.62 O 21.04 -17.49 O 16.19 -17.49 O 18.62 -9.08 O 21.04 -10.49 C:9 17.41 -8.38 C:201 19.83 -11.19 C:103001 22.04 -5.30 C:1 13.79 -9.08 C:204 18.62 -14.69 C:4 11.36 -10.49 C:3 12.57 -11.19 C:207 18.62 -17.49 C:206 19.83 -16.79 C:208 17.41 -16.79 C:105 22.28 -8.38 C:101 19.83 -8.38 C:106 21.04 -9.08 C:103 21.04 -6.28 1 23 1 2 24 1 3 25 1 4 28 2 5 29 2 6 30 2 7 33 1 8 34 1 9 35 1 38 10 -2 41 11 -2 12 14 2 12 28 1 13 15 2 13 29 1 14 31 1 15 32 1 16 17 1 16 31 2 17 33 2 18 31 1 18 34 2 19 32 2 19 36 1 20 32 1 20 37 2 21 38 1 21 41 1 22 39 1 22 41 1 23 30 1 24 36 1 25 37 1 26 28 1 39 26 -1 27 29 1 40 27 -2 41 30 -1 33 34 1 35 36 2 35 37 1 38 40 1 39 40 1', '41 43 C 24.33 -4.59 C 21.04 -18.89 C 14.98 -16.79 O 17.41 -6.99 O 18.62 -10.49 O 21.66 -3.94 O 10.15 -11.19 O 12.57 -12.59 O 18.62 -18.89 O 23.48 -9.08 O 20.06 -5.30 C 16.19 -9.08 C 19.83 -12.59 C 15.02 -8.38 C 18.62 -13.29 C 12.57 -8.38 C 11.36 -9.08 C 13.79 -10.49 C 19.83 -15.39 C 17.41 -15.39 C 22.28 -6.99 C 19.83 -6.99 O 23.38 -5.62 O 21.04 -17.49 O 16.19 -17.49 O 18.62 -9.08 O 21.04 -10.49 C 17.41 -8.38 C 19.83 -11.19 C 22.04 -5.30 C 13.79 -9.08 C 18.62 -14.69 C 11.36 -10.49 C 12.57 -11.19 C 18.62 -17.49 C 19.83 -16.79 C 17.41 -16.79 C 22.28 -8.38 C 19.83 -8.38 C 21.04 -9.08 C 21.04 -6.28 1 23 1 2 24 1 3 25 1 4 28 2 5 29 2 6 30 2 7 33 1 8 34 1 9 35 1 38 10 -2 41 11 -2 12 14 2 12 28 1 13 15 2 13 29 1 14 31 1 15 32 1 16 17 1 16 31 2 17 33 2 18 31 1 18 34 2 19 32 2 19 36 1 20 32 1 20 37 2 21 38 1 21 41 1 22 39 1 22 41 1 23 30 1 24 36 1 25 37 1 26 28 1 39 26 -1 27 29 1 40 27 -2 41 30 -1 33 34 1 35 36 2 35 37 1 38 40 1 39 40 1', '41 43 C:54 24.33 -4.59 C:57 21.04 -18.89 C:57 14.98 -16.79 O 17.41 -6.99 O 18.62 -10.49 O 21.66 -3.94 O 10.15 -11.19 O 12.57 -12.59 O 18.62 -18.89 O 23.48 -9.08 O 20.06 -5.30 C:115 16.19 -9.08 C:116 19.83 -12.59 C:148 15.02 -8.38 C:148 18.62 -13.29 C:128 12.57 -8.38 C:116 11.36 -9.08 C:117 13.79 -10.49 C:107 19.83 -15.39 C:107 17.41 -15.39 C:39 22.28 -6.99 C:39 19.83 -6.99 O 23.38 -5.62 O 21.04 -17.49 O 16.19 -17.49 O 18.62 -9.08 O 21.04 -10.49 C:168 17.41 -8.38 C:169 19.83 -11.19 C:176 22.04 -5.30 C:124 13.79 -9.08 C:127 18.62 -14.69 C:147 11.36 -10.49 C:150 12.57 -11.19 C:140 18.62 -17.49 C:150 19.83 -16.79 C:150 17.41 -16.79 C:69 22.28 -8.38 C:70 19.83 -8.38 C:75 21.04 -9.08 C:76 21.04 -6.28 1 23 1 2 24 1 3 25 1 4 28 2 5 29 2 6 30 2 7 33 1 8 34 1 9 35 1 38 10 -2 41 11 -2 12 14 2 12 28 1 13 15 2 13 29 1 14 31 1 15 32 1 16 17 1 16 31 2 17 33 2 18 31 1 18 34 2 19 32 2 19 36 1 20 32 1 20 37 2 21 38 1 21 41 1 22 39 1 22 41 1 23 30 1 24 36 1 25 37 1 26 28 1 39 26 -1 27 29 1 40 27 -2 41 30 -1 33 34 1 35 36 2 35 37 1 38 40 1 39 40 1', 'C28H30O13', 574.292, 'M', 'np06_600_2', 4478, '', '', '1', 47, NULL, NULL),
(17811, '', 'Ethyl 5-O-caffeoyl-4-O-sinapoylquinate', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:103003][CH2:103002]O[C:103001](=O)[C@@:103]3(O)[CH2:104][C@H:105](O)[C@H:106](O[C:201](=O)[CH:202]=[CH:203][c:204]1[cH:209][c:208](O[CH3:208001])[c:207](O)[c:206](O[CH3:206001])[cH:205]1)[C@@H:101](O[C:9](=O)[CH:8]=[CH:7][c:1]2[cH:6][cH:5][c:4](O)[c:3](O)[cH:2]2)[CH2:102]3', 'CCOC(=O)[C@@]3(O)C[C@H](O)[C@H](OC(=O)C=Cc1cc(OC)c(O)c(OC)c1)[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)C3', '[CH3:14][CH2:63]O[C:175](=O)[C@@:76]3(O)[CH2:38][C@H:69](O)[C@H:75](O[C:168](=O)[CH:116]=[CH:148][c:127]1[cH:107][c:149](O[CH3:57])[c:140](O)[c:149](O[CH3:57])[cH:107]1)[C@@H:69](O[C:168](=O)[CH:114]=[CH:148][c:123]2[cH:127][cH:115][c:147](O)[c:150](O)[cH:117]2)[CH2:39]3', '42 44 C:103003 25.03 -4.90 C:208001 14.31 -16.79 C:206001 20.37 -18.89 O 16.74 -6.99 O 17.95 -10.49 O 20.99 -3.94 O 9.48 -11.19 O 11.90 -12.59 O 17.95 -18.89 O 22.81 -9.08 O 19.39 -5.30 C:8 15.52 -9.08 C:202 19.16 -12.59 C:7 14.35 -8.38 C:203 17.95 -13.29 C:6 11.90 -8.38 C:5 10.69 -9.08 C:2 13.12 -10.49 C:209 16.74 -15.39 C:205 19.16 -15.39 C:103002 23.66 -4.59 C:104 21.61 -6.99 C:102 19.16 -6.99 O 15.52 -17.49 O 20.37 -17.49 O 22.71 -5.62 O 17.95 -9.08 O 20.37 -10.49 C:9 16.74 -8.38 C:201 19.16 -11.19 C:103001 21.37 -5.30 C:1 13.12 -9.08 C:204 17.95 -14.69 C:4 10.69 -10.49 C:3 11.90 -11.19 C:207 17.95 -17.49 C:208 16.74 -16.79 C:206 19.16 -16.79 C:105 21.61 -8.38 C:101 19.16 -8.38 C:106 20.37 -9.08 C:103 20.37 -6.28 1 21 1 2 24 1 3 25 1 4 29 2 5 30 2 6 31 2 7 34 1 8 35 1 9 36 1 39 10 -2 42 11 -2 12 14 2 12 29 1 13 15 2 13 30 1 14 32 1 15 33 1 16 17 1 16 32 2 17 34 2 18 32 1 18 35 2 19 33 1 19 37 2 20 33 2 20 38 1 21 26 1 22 39 1 22 42 1 23 40 1 23 42 1 24 37 1 25 38 1 26 31 1 27 29 1 40 27 -1 28 30 1 41 28 -2 42 31 -1 34 35 1 36 37 1 36 38 2 39 41 1 40 41 1', '42 44 C 25.03 -4.90 C 14.31 -16.79 C 20.37 -18.89 O 16.74 -6.99 O 17.95 -10.49 O 20.99 -3.94 O 9.48 -11.19 O 11.90 -12.59 O 17.95 -18.89 O 22.81 -9.08 O 19.39 -5.30 C 15.52 -9.08 C 19.16 -12.59 C 14.35 -8.38 C 17.95 -13.29 C 11.90 -8.38 C 10.69 -9.08 C 13.12 -10.49 C 16.74 -15.39 C 19.16 -15.39 C 23.66 -4.59 C 21.61 -6.99 C 19.16 -6.99 O 15.52 -17.49 O 20.37 -17.49 O 22.71 -5.62 O 17.95 -9.08 O 20.37 -10.49 C 16.74 -8.38 C 19.16 -11.19 C 21.37 -5.30 C 13.12 -9.08 C 17.95 -14.69 C 10.69 -10.49 C 11.90 -11.19 C 17.95 -17.49 C 16.74 -16.79 C 19.16 -16.79 C 21.61 -8.38 C 19.16 -8.38 C 20.37 -9.08 C 20.37 -6.28 1 21 1 2 24 1 3 25 1 4 29 2 5 30 2 6 31 2 7 34 1 8 35 1 9 36 1 39 10 -2 42 11 -2 12 14 2 12 29 1 13 15 2 13 30 1 14 32 1 15 33 1 16 17 1 16 32 2 17 34 2 18 32 1 18 35 2 19 33 1 19 37 2 20 33 2 20 38 1 21 26 1 22 39 1 22 42 1 23 40 1 23 42 1 24 37 1 25 38 1 26 31 1 27 29 1 40 27 -1 28 30 1 41 28 -2 42 31 -1 34 35 1 36 37 1 36 38 2 39 41 1 40 41 1', '42 44 C:14 25.03 -4.90 C:57 14.31 -16.79 C:57 20.37 -18.89 O 16.74 -6.99 O 17.95 -10.49 O 20.99 -3.94 O 9.48 -11.19 O 11.90 -12.59 O 17.95 -18.89 O 22.81 -9.08 O 19.39 -5.30 C:114 15.52 -9.08 C:116 19.16 -12.59 C:148 14.35 -8.38 C:148 17.95 -13.29 C:127 11.90 -8.38 C:115 10.69 -9.08 C:117 13.12 -10.49 C:107 16.74 -15.39 C:107 19.16 -15.39 C:63 23.66 -4.59 C:38 21.61 -6.99 C:39 19.16 -6.99 O 15.52 -17.49 O 20.37 -17.49 O 22.71 -5.62 O 17.95 -9.08 O 20.37 -10.49 C:168 16.74 -8.38 C:168 19.16 -11.19 C:175 21.37 -5.30 C:123 13.12 -9.08 C:127 17.95 -14.69 C:147 10.69 -10.49 C:150 11.90 -11.19 C:140 17.95 -17.49 C:149 16.74 -16.79 C:149 19.16 -16.79 C:69 21.61 -8.38 C:69 19.16 -8.38 C:75 20.37 -9.08 C:76 20.37 -6.28 1 21 1 2 24 1 3 25 1 4 29 2 5 30 2 6 31 2 7 34 1 8 35 1 9 36 1 39 10 -2 42 11 -2 12 14 2 12 29 1 13 15 2 13 30 1 14 32 1 15 33 1 16 17 1 16 32 2 17 34 2 18 32 1 18 35 2 19 33 1 19 37 2 20 33 2 20 38 1 21 26 1 22 39 1 22 42 1 23 40 1 23 42 1 24 37 1 25 38 1 26 31 1 27 29 1 40 27 -1 28 30 1 41 28 -2 42 31 -1 34 35 1 36 37 1 36 38 2 39 41 1 40 41 1', 'C29H32O13', 588.302, 'M', 'np06_600_3', 4478, '', '', '1', 47, NULL, NULL),
(17812, '', 'Methyl 5-O-caffeoyl-3-O-sinapoylquinate', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:103002]O[C:103001](=O)[C@:103]3(O)[CH2:102][C@H:101](O[C:9](=O)[CH:8]=[CH:7][c:1]1[cH:6][cH:5][c:4](O)[c:3](O)[cH:2]1)[C@@H:106](O)[C@@H:105](O[C:201](=O)[CH:202]=[CH:203][c:204]2[cH:209][c:208](O[CH3:208001])[c:207](O)[c:206](O[CH3:206001])[cH:205]2)[CH2:104]3', 'COC(=O)[C@]3(O)C[C@H](OC(=O)C=Cc1ccc(O)c(O)c1)[C@@H](O)[C@@H](OC(=O)C=Cc2cc(OC)c(O)c(OC)c2)C3', '[CH3:53]O[C:176](=O)[C@:75]3(O)[CH2:37][C@H:72](O[C:168](=O)[CH:115]=[CH:147][c:123]1[cH:128][cH:115][c:147](O)[c:150](O)[cH:117]1)[C@@H:70](O)[C@@H:72](O[C:169](=O)[CH:116]=[CH:147][c:127]2[cH:107][c:150](O[CH3:57])[c:140](O)[c:150](O[CH3:57])[cH:107]2)[CH2:36]3', '41 43 C:103002 21.14 -5.26 C:208001 22.69 -18.18 C:206001 27.53 -13.96 O 14.23 -7.66 O 19.06 -11.86 O 18.47 -4.62 O 6.96 -11.86 O 9.38 -13.26 O 26.32 -16.08 O 17.85 -11.16 O 16.88 -5.97 C:8 13.00 -9.75 C:202 21.49 -11.86 C:7 11.83 -9.05 C:203 21.49 -13.26 C:6 9.38 -9.05 C:5 8.17 -9.75 C:2 10.60 -11.16 C:209 22.69 -15.37 C:205 23.90 -13.26 C:102 16.65 -7.66 C:104 19.09 -7.66 O 20.19 -6.29 O 23.90 -17.48 O 26.32 -13.26 O 15.44 -9.75 O 20.28 -9.75 C:9 14.23 -9.05 C:201 20.28 -11.16 C:103001 18.85 -5.97 C:1 10.60 -9.75 C:204 22.69 -13.96 C:4 8.17 -11.16 C:3 9.38 -11.86 C:207 25.11 -15.37 C:208 23.90 -16.08 C:206 25.11 -13.96 C:106 17.85 -9.75 C:101 16.65 -9.05 C:105 19.09 -9.05 C:103 17.85 -6.95 1 23 1 2 24 1 3 25 1 4 28 2 5 29 2 6 30 2 7 33 1 8 34 1 9 35 1 38 10 -2 41 11 -2 12 14 2 12 28 1 13 15 2 13 29 1 14 31 1 15 32 1 16 17 1 16 31 2 17 33 2 18 31 1 18 34 2 19 32 1 19 36 2 20 32 2 20 37 1 21 39 1 21 41 1 22 40 1 22 41 1 23 30 1 24 36 1 25 37 1 26 28 1 39 26 -1 27 29 1 40 27 -2 41 30 -1 33 34 1 35 36 1 35 37 2 38 39 1 38 40 1', '41 43 C 21.14 -5.26 C 22.69 -18.18 C 27.53 -13.96 O 14.23 -7.66 O 19.06 -11.86 O 18.47 -4.62 O 6.96 -11.86 O 9.38 -13.26 O 26.32 -16.08 O 17.85 -11.16 O 16.88 -5.97 C 13.00 -9.75 C 21.49 -11.86 C 11.83 -9.05 C 21.49 -13.26 C 9.38 -9.05 C 8.17 -9.75 C 10.60 -11.16 C 22.69 -15.37 C 23.90 -13.26 C 16.65 -7.66 C 19.09 -7.66 O 20.19 -6.29 O 23.90 -17.48 O 26.32 -13.26 O 15.44 -9.75 O 20.28 -9.75 C 14.23 -9.05 C 20.28 -11.16 C 18.85 -5.97 C 10.60 -9.75 C 22.69 -13.96 C 8.17 -11.16 C 9.38 -11.86 C 25.11 -15.37 C 23.90 -16.08 C 25.11 -13.96 C 17.85 -9.75 C 16.65 -9.05 C 19.09 -9.05 C 17.85 -6.95 1 23 1 2 24 1 3 25 1 4 28 2 5 29 2 6 30 2 7 33 1 8 34 1 9 35 1 38 10 -2 41 11 -2 12 14 2 12 28 1 13 15 2 13 29 1 14 31 1 15 32 1 16 17 1 16 31 2 17 33 2 18 31 1 18 34 2 19 32 1 19 36 2 20 32 2 20 37 1 21 39 1 21 41 1 22 40 1 22 41 1 23 30 1 24 36 1 25 37 1 26 28 1 39 26 -1 27 29 1 40 27 -2 41 30 -1 33 34 1 35 36 1 35 37 2 38 39 1 38 40 1', '41 43 C:53 21.14 -5.26 C:57 22.69 -18.18 C:57 27.53 -13.96 O 14.23 -7.66 O 19.06 -11.86 O 18.47 -4.62 O 6.96 -11.86 O 9.38 -13.26 O 26.32 -16.08 O 17.85 -11.16 O 16.88 -5.97 C:115 13.00 -9.75 C:116 21.49 -11.86 C:147 11.83 -9.05 C:147 21.49 -13.26 C:128 9.38 -9.05 C:115 8.17 -9.75 C:117 10.60 -11.16 C:107 22.69 -15.37 C:107 23.90 -13.26 C:37 16.65 -7.66 C:36 19.09 -7.66 O 20.19 -6.29 O 23.90 -17.48 O 26.32 -13.26 O 15.44 -9.75 O 20.28 -9.75 C:168 14.23 -9.05 C:169 20.28 -11.16 C:176 18.85 -5.97 C:123 10.60 -9.75 C:127 22.69 -13.96 C:147 8.17 -11.16 C:150 9.38 -11.86 C:140 25.11 -15.37 C:150 23.90 -16.08 C:150 25.11 -13.96 C:70 17.85 -9.75 C:72 16.65 -9.05 C:72 19.09 -9.05 C:75 17.85 -6.95 1 23 1 2 24 1 3 25 1 4 28 2 5 29 2 6 30 2 7 33 1 8 34 1 9 35 1 38 10 -2 41 11 -2 12 14 2 12 28 1 13 15 2 13 29 1 14 31 1 15 32 1 16 17 1 16 31 2 17 33 2 18 31 1 18 34 2 19 32 1 19 36 2 20 32 2 20 37 1 21 39 1 21 41 1 22 40 1 22 41 1 23 30 1 24 36 1 25 37 1 26 28 1 39 26 -1 27 29 1 40 27 -2 41 30 -1 33 34 1 35 36 1 35 37 2 38 39 1 38 40 1', 'C28H30O13', 574.292, 'M', 'np06_600_4', 4478, '', '', '1', 47, NULL, NULL),
(17813, '', 'Ethyl 5-O-caffeoyl-3-O-sinapoylquinate', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:103003][CH2:103002]O[C:103001](=O)[C@:103]3(O)[CH2:102][C@H:101](O[C:9](=O)[CH:8]=[CH:7][c:1]1[cH:6][cH:5][c:4](O)[c:3](O)[cH:2]1)[C@@H:106](O)[C@@H:105](O[C:201](=O)[CH:202]=[CH:203][c:204]2[cH:205][c:206](O[CH3:206001])[c:207](O)[c:208](O[CH3:208001])[cH:209]2)[CH2:104]3', 'CCOC(=O)[C@]3(O)C[C@H](OC(=O)C=Cc1ccc(O)c(O)c1)[C@@H](O)[C@@H](OC(=O)C=Cc2cc(OC)c(O)c(OC)c2)C3', '[CH3:14][CH2:63]O[C:175](=O)[C@:75]3(O)[CH2:37][C@H:72](O[C:168](=O)[CH:115]=[CH:147][c:123]1[cH:128][cH:115][c:147](O)[c:150](O)[cH:117]1)[C@@H:70](O)[C@@H:72](O[C:169](=O)[CH:116]=[CH:147][c:127]2[cH:107][c:150](O[CH3:57])[c:140](O)[c:150](O[CH3:57])[cH:107]2)[CH2:36]3', '42 44 C:103003 22.51 -5.57 C:206001 27.53 -13.96 C:208001 22.69 -18.18 O 14.23 -7.66 O 19.06 -11.86 O 18.47 -4.62 O 6.96 -11.86 O 9.38 -13.26 O 26.32 -16.08 O 17.85 -11.16 O 16.88 -5.97 C:8 13.00 -9.75 C:202 21.49 -11.86 C:7 11.83 -9.05 C:203 21.49 -13.26 C:6 9.38 -9.05 C:5 8.17 -9.75 C:2 10.60 -11.16 C:205 23.90 -13.26 C:209 22.69 -15.37 C:103002 21.14 -5.26 C:102 16.65 -7.66 C:104 19.09 -7.66 O 26.32 -13.26 O 23.90 -17.48 O 20.19 -6.29 O 15.44 -9.75 O 20.28 -9.75 C:9 14.23 -9.05 C:201 20.28 -11.16 C:103001 18.85 -5.97 C:1 10.60 -9.75 C:204 22.69 -13.96 C:4 8.17 -11.16 C:3 9.38 -11.86 C:207 25.11 -15.37 C:206 25.11 -13.96 C:208 23.90 -16.08 C:106 17.85 -9.75 C:101 16.65 -9.05 C:105 19.09 -9.05 C:103 17.85 -6.95 1 21 1 2 24 1 3 25 1 4 29 2 5 30 2 6 31 2 7 34 1 8 35 1 9 36 1 39 10 -2 42 11 -2 12 14 2 12 29 1 13 15 2 13 30 1 14 32 1 15 33 1 16 17 1 16 32 2 17 34 2 18 32 1 18 35 2 19 33 2 19 37 1 20 33 1 20 38 2 21 26 1 22 40 1 22 42 1 23 41 1 23 42 1 24 37 1 25 38 1 26 31 1 27 29 1 40 27 -1 28 30 1 41 28 -2 42 31 -1 34 35 1 36 37 2 36 38 1 39 40 1 39 41 1', '42 44 C 22.51 -5.57 C 27.53 -13.96 C 22.69 -18.18 O 14.23 -7.66 O 19.06 -11.86 O 18.47 -4.62 O 6.96 -11.86 O 9.38 -13.26 O 26.32 -16.08 O 17.85 -11.16 O 16.88 -5.97 C 13.00 -9.75 C 21.49 -11.86 C 11.83 -9.05 C 21.49 -13.26 C 9.38 -9.05 C 8.17 -9.75 C 10.60 -11.16 C 23.90 -13.26 C 22.69 -15.37 C 21.14 -5.26 C 16.65 -7.66 C 19.09 -7.66 O 26.32 -13.26 O 23.90 -17.48 O 20.19 -6.29 O 15.44 -9.75 O 20.28 -9.75 C 14.23 -9.05 C 20.28 -11.16 C 18.85 -5.97 C 10.60 -9.75 C 22.69 -13.96 C 8.17 -11.16 C 9.38 -11.86 C 25.11 -15.37 C 25.11 -13.96 C 23.90 -16.08 C 17.85 -9.75 C 16.65 -9.05 C 19.09 -9.05 C 17.85 -6.95 1 21 1 2 24 1 3 25 1 4 29 2 5 30 2 6 31 2 7 34 1 8 35 1 9 36 1 39 10 -2 42 11 -2 12 14 2 12 29 1 13 15 2 13 30 1 14 32 1 15 33 1 16 17 1 16 32 2 17 34 2 18 32 1 18 35 2 19 33 2 19 37 1 20 33 1 20 38 2 21 26 1 22 40 1 22 42 1 23 41 1 23 42 1 24 37 1 25 38 1 26 31 1 27 29 1 40 27 -1 28 30 1 41 28 -2 42 31 -1 34 35 1 36 37 2 36 38 1 39 40 1 39 41 1', '42 44 C:14 22.51 -5.57 C:57 27.53 -13.96 C:57 22.69 -18.18 O 14.23 -7.66 O 19.06 -11.86 O 18.47 -4.62 O 6.96 -11.86 O 9.38 -13.26 O 26.32 -16.08 O 17.85 -11.16 O 16.88 -5.97 C:115 13.00 -9.75 C:116 21.49 -11.86 C:147 11.83 -9.05 C:147 21.49 -13.26 C:128 9.38 -9.05 C:115 8.17 -9.75 C:117 10.60 -11.16 C:107 23.90 -13.26 C:107 22.69 -15.37 C:63 21.14 -5.26 C:37 16.65 -7.66 C:36 19.09 -7.66 O 26.32 -13.26 O 23.90 -17.48 O 20.19 -6.29 O 15.44 -9.75 O 20.28 -9.75 C:168 14.23 -9.05 C:169 20.28 -11.16 C:175 18.85 -5.97 C:123 10.60 -9.75 C:127 22.69 -13.96 C:147 8.17 -11.16 C:150 9.38 -11.86 C:140 25.11 -15.37 C:150 25.11 -13.96 C:150 23.90 -16.08 C:70 17.85 -9.75 C:72 16.65 -9.05 C:72 19.09 -9.05 C:75 17.85 -6.95 1 21 1 2 24 1 3 25 1 4 29 2 5 30 2 6 31 2 7 34 1 8 35 1 9 36 1 39 10 -2 42 11 -2 12 14 2 12 29 1 13 15 2 13 30 1 14 32 1 15 33 1 16 17 1 16 32 2 17 34 2 18 32 1 18 35 2 19 33 2 19 37 1 20 33 1 20 38 2 21 26 1 22 40 1 22 42 1 23 41 1 23 42 1 24 37 1 25 38 1 26 31 1 27 29 1 40 27 -1 28 30 1 41 28 -2 42 31 -1 34 35 1 36 37 2 36 38 1 39 40 1 39 41 1', 'C29H32O13', 588.302, 'M', 'np06_600_5', 4478, '', '', '1', 47, NULL, NULL),
(17814, '', 'Methyl 3,5-di-O-caffeoyl-4-O-(3-hydroxy-3-methyl)glutaroylquinate', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:103002]O[C:103001](=O)[C@:103]3(O)[CH2:102][C@H:101](O[C:9](=O)[CH:8]=[CH:7][c:1]1[cH:6][cH:5][c:4](O)[c:3](O)[cH:2]1)[C@@H:106](O[C:301](=O)[CH2:302][C:303]([CH3:303001])(O)[CH2:304][C:305](=O)O)[C@@H:105](O[C:201](=O)[CH:202]=[CH:203][c:204]2[cH:209][cH:208][c:207](O)[c:206](O)[cH:205]2)[CH2:104]3', 'COC(=O)[C@]3(O)C[C@H](OC(=O)C=Cc1ccc(O)c(O)c1)[C@@H](OC(=O)CC(C)(O)CC(=O)O)[C@@H](OC(=O)C=Cc2ccc(O)c(O)c2)C3', '[CH3:53]O[C:176](=O)[C@:74]3(O)[CH2:37][C@H:69](O[C:168](=O)[CH:115]=[CH:148][c:123]1[cH:128][cH:115][c:147](O)[c:150](O)[cH:116]1)[C@@H:71](O[C:171](=O)[CH2:47][C:71]([CH3:28])(O)[CH2:48][C:179](=O)O)[C@@H:69](O[C:168](=O)[CH:114]=[CH:148][c:128]2[cH:123][cH:117][c:150](O)[c:147](O)[cH:115]2)[CH2:36]3', '48 50 C:103002 21.76 -5.65 C:303001 15.67 -12.99 O 13.60 -15.74 O 14.82 -8.05 O 19.68 -12.24 O 16.03 -11.55 O 19.09 -5.01 O 14.82 -17.85 O 7.58 -12.24 O 26.95 -16.45 O 10.00 -13.63 O 26.95 -13.63 O 14.68 -14.70 O 17.50 -6.36 C:8 13.60 -10.14 C:202 22.11 -12.24 C:7 12.44 -9.44 C:203 22.11 -13.63 C:6 10.00 -9.44 C:209 23.31 -15.74 C:5 8.79 -10.14 C:208 24.52 -16.45 C:2 11.22 -11.55 C:205 24.52 -13.63 C:304 16.03 -15.74 C:302 17.25 -13.63 C:102 17.25 -8.05 C:104 19.71 -8.05 O 20.81 -6.68 O 16.03 -10.14 O 20.90 -10.14 O 18.47 -11.55 C:305 14.82 -16.45 C:9 14.82 -9.44 C:201 20.90 -11.55 C:301 17.25 -12.24 C:103001 19.47 -6.36 C:1 11.22 -10.14 C:204 23.31 -14.34 C:4 8.79 -11.55 C:207 25.74 -15.74 C:3 10.00 -12.24 C:206 25.74 -14.34 C:101 17.25 -9.44 C:105 19.71 -9.44 C:106 18.47 -10.14 C:303 16.03 -14.34 C:103 18.47 -7.34 1 29 1 2 47 1 3 33 2 4 34 2 5 35 2 6 36 2 7 37 2 8 33 1 9 40 1 10 41 1 11 42 1 12 43 1 13 47 1 48 14 -2 15 17 2 15 34 1 16 18 2 16 35 1 17 38 1 18 39 1 19 21 1 19 38 2 20 22 2 20 39 1 21 40 2 22 41 1 23 38 1 23 42 2 24 39 2 24 43 1 25 33 1 25 47 1 26 36 1 26 47 1 27 44 1 27 48 1 28 45 1 28 48 1 29 37 1 30 34 1 44 30 -1 31 35 1 45 31 -2 32 36 1 46 32 -2 48 37 -1 40 42 1 41 43 2 44 46 1 45 46 1', '48 50 C 21.76 -5.65 C 15.67 -12.99 O 13.60 -15.74 O 14.82 -8.05 O 19.68 -12.24 O 16.03 -11.55 O 19.09 -5.01 O 14.82 -17.85 O 7.58 -12.24 O 26.95 -16.45 O 10.00 -13.63 O 26.95 -13.63 O 14.68 -14.70 O 17.50 -6.36 C 13.60 -10.14 C 22.11 -12.24 C 12.44 -9.44 C 22.11 -13.63 C 10.00 -9.44 C 23.31 -15.74 C 8.79 -10.14 C 24.52 -16.45 C 11.22 -11.55 C 24.52 -13.63 C 16.03 -15.74 C 17.25 -13.63 C 17.25 -8.05 C 19.71 -8.05 O 20.81 -6.68 O 16.03 -10.14 O 20.90 -10.14 O 18.47 -11.55 C 14.82 -16.45 C 14.82 -9.44 C 20.90 -11.55 C 17.25 -12.24 C 19.47 -6.36 C 11.22 -10.14 C 23.31 -14.34 C 8.79 -11.55 C 25.74 -15.74 C 10.00 -12.24 C 25.74 -14.34 C 17.25 -9.44 C 19.71 -9.44 C 18.47 -10.14 C 16.03 -14.34 C 18.47 -7.34 1 29 1 2 47 1 3 33 2 4 34 2 5 35 2 6 36 2 7 37 2 8 33 1 9 40 1 10 41 1 11 42 1 12 43 1 13 47 1 48 14 -2 15 17 2 15 34 1 16 18 2 16 35 1 17 38 1 18 39 1 19 21 1 19 38 2 20 22 2 20 39 1 21 40 2 22 41 1 23 38 1 23 42 2 24 39 2 24 43 1 25 33 1 25 47 1 26 36 1 26 47 1 27 44 1 27 48 1 28 45 1 28 48 1 29 37 1 30 34 1 44 30 -1 31 35 1 45 31 -2 32 36 1 46 32 -2 48 37 -1 40 42 1 41 43 2 44 46 1 45 46 1', '48 50 C:53 21.76 -5.65 C:28 15.67 -12.99 O 13.60 -15.74 O 14.82 -8.05 O 19.68 -12.24 O 16.03 -11.55 O 19.09 -5.01 O 14.82 -17.85 O 7.58 -12.24 O 26.95 -16.45 O 10.00 -13.63 O 26.95 -13.63 O 14.68 -14.70 O 17.50 -6.36 C:115 13.60 -10.14 C:114 22.11 -12.24 C:148 12.44 -9.44 C:148 22.11 -13.63 C:128 10.00 -9.44 C:123 23.31 -15.74 C:115 8.79 -10.14 C:117 24.52 -16.45 C:116 11.22 -11.55 C:115 24.52 -13.63 C:48 16.03 -15.74 C:47 17.25 -13.63 C:37 17.25 -8.05 C:36 19.71 -8.05 O 20.81 -6.68 O 16.03 -10.14 O 20.90 -10.14 O 18.47 -11.55 C:179 14.82 -16.45 C:168 14.82 -9.44 C:168 20.90 -11.55 C:171 17.25 -12.24 C:176 19.47 -6.36 C:123 11.22 -10.14 C:128 23.31 -14.34 C:147 8.79 -11.55 C:150 25.74 -15.74 C:150 10.00 -12.24 C:147 25.74 -14.34 C:69 17.25 -9.44 C:69 19.71 -9.44 C:71 18.47 -10.14 C:71 16.03 -14.34 C:74 18.47 -7.34 1 29 1 2 47 1 3 33 2 4 34 2 5 35 2 6 36 2 7 37 2 8 33 1 9 40 1 10 41 1 11 42 1 12 43 1 13 47 1 48 14 -2 15 17 2 15 34 1 16 18 2 16 35 1 17 38 1 18 39 1 19 21 1 19 38 2 20 22 2 20 39 1 21 40 2 22 41 1 23 38 1 23 42 2 24 39 2 24 43 1 25 33 1 25 47 1 26 36 1 26 47 1 27 44 1 27 48 1 28 45 1 28 48 1 29 37 1 30 34 1 44 30 -1 31 35 1 45 31 -2 32 36 1 46 32 -2 48 37 -1 40 42 1 41 43 2 44 46 1 45 46 1', 'C32H34O16', 674.333, 'M', 'np06_600_6', 4478, '', '', '1', 47, NULL, NULL),
(17815, '', '3'''',3''''-Dimethylpyrano[3'',4'']2,4,2''-trihydroxychalcone', 'Flavonoids', 'Chalconoids', '', '[CH3:205][C:202]3([CH3:206])[CH:203]=[CH:204][c:103]2[c:102](O)[c:101]([C:192](=O)[CH:91]=[CH:92][c:1]1[cH:6][cH:5][c:4](O)[cH:3][c:2]1O)[cH:106][cH:105][c:104]2O3', 'CC3(C)C=Cc2c(O)c(C(=O)C=Cc1ccc(O)cc1O)ccc2O3', '[CH3:29][C:79]3([CH3:29])[CH:129]=[CH:117][c:110]2[c:161](O)[c:116]([C:195](=O)[CH:117]=[CH:143][c:116]1[cH:133][cH:109][c:163](O)[cH:104][c:161]1O)[cH:132][cH:109][c:161]2O3', '25 27 C:205 10.53 -11.43 C:206 11.51 -9.71 O 17.93 -14.56 O 24.01 -8.26 O 21.56 -12.46 O 15.51 -14.56 C:91 19.15 -12.46 C:92 19.15 -11.06 C:204 13.09 -13.16 C:203 11.88 -12.46 C:5 21.56 -8.26 C:6 20.36 -8.96 C:105 15.51 -10.36 C:106 16.72 -11.06 C:3 22.79 -10.36 O 13.09 -10.36 C:192 17.93 -13.16 C:4 22.79 -8.96 C:2 21.56 -11.06 C:1 20.36 -10.36 C:102 15.51 -13.16 C:103 14.30 -12.46 C:104 14.30 -11.06 C:101 16.72 -12.46 C:202 11.88 -11.06 1 25 1 2 25 1 3 17 2 4 18 1 5 19 1 6 21 1 7 8 2 7 17 1 8 20 1 9 10 2 9 22 1 10 25 1 11 12 2 11 18 1 12 20 1 13 14 2 13 23 1 14 24 1 15 18 2 15 19 1 16 23 1 16 25 1 17 24 1 19 20 2 21 22 1 21 24 2 22 23 2', '25 27 C 10.53 -11.43 C 11.51 -9.71 O 17.93 -14.56 O 24.01 -8.26 O 21.56 -12.46 O 15.51 -14.56 C 19.15 -12.46 C 19.15 -11.06 C 13.09 -13.16 C 11.88 -12.46 C 21.56 -8.26 C 20.36 -8.96 C 15.51 -10.36 C 16.72 -11.06 C 22.79 -10.36 O 13.09 -10.36 C 17.93 -13.16 C 22.79 -8.96 C 21.56 -11.06 C 20.36 -10.36 C 15.51 -13.16 C 14.30 -12.46 C 14.30 -11.06 C 16.72 -12.46 C 11.88 -11.06 1 25 1 2 25 1 3 17 2 4 18 1 5 19 1 6 21 1 7 8 2 7 17 1 8 20 1 9 10 2 9 22 1 10 25 1 11 12 2 11 18 1 12 20 1 13 14 2 13 23 1 14 24 1 15 18 2 15 19 1 16 23 1 16 25 1 17 24 1 19 20 2 21 22 1 21 24 2 22 23 2', '25 27 C:29 10.53 -11.43 C:29 11.51 -9.71 O 17.93 -14.56 O 24.01 -8.26 O 21.56 -12.46 O 15.51 -14.56 C:117 19.15 -12.46 C:143 19.15 -11.06 C:117 13.09 -13.16 C:129 11.88 -12.46 C:109 21.56 -8.26 C:133 20.36 -8.96 C:109 15.51 -10.36 C:132 16.72 -11.06 C:104 22.79 -10.36 O 13.09 -10.36 C:195 17.93 -13.16 C:163 22.79 -8.96 C:161 21.56 -11.06 C:116 20.36 -10.36 C:161 15.51 -13.16 C:110 14.30 -12.46 C:161 14.30 -11.06 C:116 16.72 -12.46 C:79 11.88 -11.06 1 25 1 2 25 1 3 17 2 4 18 1 5 19 1 6 21 1 7 8 2 7 17 1 8 20 1 9 10 2 9 22 1 10 25 1 11 12 2 11 18 1 12 20 1 13 14 2 13 23 1 14 24 1 15 18 2 15 19 1 16 23 1 16 25 1 17 24 1 19 20 2 21 22 1 21 24 2 22 23 2', 'C20H18O5', 338.211, 'M', 'np06_719_1', 4479, '', '', '1', 47, NULL, NULL),
(17816, '', '3'',7-Dihydroxy-4'',5,6-trimethoxyisoflavone 7-O-(5-O-trans-p-coumaroyl)-Beta-D-apiofuranosyl-(1f6)-Beta-D-glucopyranoside', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]6[cH:105][cH:106][c:101]([c:3]5[cH:2]o[c:9]4[cH:8][c:7](O[C@@H:201]3O[C@H:205]([CH2:206]O[C@@H:301]2O[CH2:304][C@:303](O)([CH2:305]O[C:401](=O)[CH:402]=[CH:403][c:404]1[cH:405][cH:406][c:407](O)[cH:408][cH:409]1)[C@H:302]2O)[C@@H:204](O)[C@H:203](O)[C@H:202]3O)[c:6](O[CH3:6001])[c:5](O[CH3:5001])[c:10]4[c:4]5=O)[cH:102][c:103]6O', 'COc6ccc(c5coc4cc(O[C@@H]3O[C@H](CO[C@@H]2OC[C@](O)(COC(=O)C=Cc1ccc(O)cc1)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c(OC)c4c5=O)cc6O', '[CH3:57]O[c:151]6[cH:113][cH:123][c:124]([c:125]5[cH:156]o[c:155]4[cH:96][c:158](O[C@@H:102]3O[C@H:77]([CH2:70]O[C@@H:111]2O[CH2:75][C@:79](O)([CH2:67]O[C:169](=O)[CH:115]=[CH:147][c:127]1[cH:131][cH:117][c:161](O)[cH:117][cH:131]1)[C@H:79]2O)[C@@H:72](O)[C@H:78](O)[C@H:75]3O)[c:134](O[CH3:62])[c:154](O[CH3:57])[c:109]4[c:183]5=O)[cH:114][c:150]6O', '56 61 C:104001 20.99 -18.21 C:6001 10.10 -16.11 C:5001 13.69 -16.83 O 20.42 -4.59 O 14.92 -16.11 O 26.85 -10.00 O 20.99 -14.00 O 7.69 -7.70 O 10.10 -6.30 O 7.69 -10.50 O 14.06 -5.37 O 15.98 -4.72 C:402 21.24 -6.87 C:403 22.56 -6.40 C:406 26.02 -7.72 C:408 24.46 -9.58 C:405 24.95 -6.82 C:409 23.39 -8.68 C:106 17.35 -16.11 C:105 18.55 -16.83 C:2 16.15 -12.60 C:102 18.55 -14.00 C:8 12.51 -11.90 C:206 12.49 -7.70 C:305 17.78 -5.55 C:304 17.15 -7.24 O 20.99 -16.81 O 10.10 -14.70 O 12.49 -16.11 O 18.85 -6.45 O 13.74 -8.40 O 16.21 -8.28 O 10.10 -11.90 O 11.31 -9.80 O 14.92 -11.90 C:401 20.17 -5.97 C:407 25.78 -9.10 C:404 23.63 -7.30 C:103 19.76 -14.70 C:101 17.35 -14.70 C:104 19.76 -16.11 C:7 11.31 -12.60 C:3 16.15 -14.00 C:6 11.31 -14.00 C:5 12.51 -14.70 C:4 14.92 -14.70 C:9 13.74 -12.60 C:10 13.74 -14.00 C:203 8.90 -8.40 C:204 10.10 -7.70 C:202 8.90 -9.80 C:302 15.09 -6.31 C:205 11.31 -8.40 C:301 14.92 -7.71 C:201 10.10 -10.50 C:303 16.46 -6.03 1 27 1 2 28 1 3 29 1 4 36 2 5 46 2 6 37 1 7 39 1 49 8 -1 50 9 -2 51 10 -2 52 11 -2 56 12 -2 13 14 2 13 36 1 14 38 1 15 17 1 15 37 2 16 18 2 16 37 1 17 38 2 18 38 1 19 20 1 19 40 2 20 41 2 21 35 1 21 43 2 22 39 2 22 40 1 23 42 2 23 47 1 24 31 1 53 24 -1 25 30 1 56 25 -1 26 32 1 26 56 1 27 41 1 28 44 1 29 45 1 30 36 1 54 31 -1 32 54 1 33 42 1 55 33 -1 34 53 1 34 55 1 35 47 1 39 41 1 40 43 1 42 44 1 43 46 1 44 45 2 45 48 1 46 48 1 47 48 2 49 50 1 49 51 1 50 53 1 51 55 1 52 54 1 52 56 1', '56 61 C 20.99 -18.21 C 10.10 -16.11 C 13.69 -16.83 O 20.42 -4.59 O 14.92 -16.11 O 26.85 -10.00 O 20.99 -14.00 O 7.69 -7.70 O 10.10 -6.30 O 7.69 -10.50 O 14.06 -5.37 O 15.98 -4.72 C 21.24 -6.87 C 22.56 -6.40 C 26.02 -7.72 C 24.46 -9.58 C 24.95 -6.82 C 23.39 -8.68 C 17.35 -16.11 C 18.55 -16.83 C 16.15 -12.60 C 18.55 -14.00 C 12.51 -11.90 C 12.49 -7.70 C 17.78 -5.55 C 17.15 -7.24 O 20.99 -16.81 O 10.10 -14.70 O 12.49 -16.11 O 18.85 -6.45 O 13.74 -8.40 O 16.21 -8.28 O 10.10 -11.90 O 11.31 -9.80 O 14.92 -11.90 C 20.17 -5.97 C 25.78 -9.10 C 23.63 -7.30 C 19.76 -14.70 C 17.35 -14.70 C 19.76 -16.11 C 11.31 -12.60 C 16.15 -14.00 C 11.31 -14.00 C 12.51 -14.70 C 14.92 -14.70 C 13.74 -12.60 C 13.74 -14.00 C 8.90 -8.40 C 10.10 -7.70 C 8.90 -9.80 C 15.09 -6.31 C 11.31 -8.40 C 14.92 -7.71 C 10.10 -10.50 C 16.46 -6.03 1 27 1 2 28 1 3 29 1 4 36 2 5 46 2 6 37 1 7 39 1 49 8 -1 50 9 -2 51 10 -2 52 11 -2 56 12 -2 13 14 2 13 36 1 14 38 1 15 17 1 15 37 2 16 18 2 16 37 1 17 38 2 18 38 1 19 20 1 19 40 2 20 41 2 21 35 1 21 43 2 22 39 2 22 40 1 23 42 2 23 47 1 24 31 1 53 24 -1 25 30 1 56 25 -1 26 32 1 26 56 1 27 41 1 28 44 1 29 45 1 30 36 1 54 31 -1 32 54 1 33 42 1 55 33 -1 34 53 1 34 55 1 35 47 1 39 41 1 40 43 1 42 44 1 43 46 1 44 45 2 45 48 1 46 48 1 47 48 2 49 50 1 49 51 1 50 53 1 51 55 1 52 54 1 52 56 1', '56 61 C:57 20.99 -18.21 C:62 10.10 -16.11 C:57 13.69 -16.83 O 20.42 -4.59 O 14.92 -16.11 O 26.85 -10.00 O 20.99 -14.00 O 7.69 -7.70 O 10.10 -6.30 O 7.69 -10.50 O 14.06 -5.37 O 15.98 -4.72 C:115 21.24 -6.87 C:147 22.56 -6.40 C:117 26.02 -7.72 C:117 24.46 -9.58 C:131 24.95 -6.82 C:131 23.39 -8.68 C:123 17.35 -16.11 C:113 18.55 -16.83 C:156 16.15 -12.60 C:114 18.55 -14.00 C:96 12.51 -11.90 C:70 12.49 -7.70 C:67 17.78 -5.55 C:75 17.15 -7.24 O 20.99 -16.81 O 10.10 -14.70 O 12.49 -16.11 O 18.85 -6.45 O 13.74 -8.40 O 16.21 -8.28 O 10.10 -11.90 O 11.31 -9.80 O 14.92 -11.90 C:169 20.17 -5.97 C:161 25.78 -9.10 C:127 23.63 -7.30 C:150 19.76 -14.70 C:124 17.35 -14.70 C:151 19.76 -16.11 C:158 11.31 -12.60 C:125 16.15 -14.00 C:134 11.31 -14.00 C:154 12.51 -14.70 C:183 14.92 -14.70 C:155 13.74 -12.60 C:109 13.74 -14.00 C:78 8.90 -8.40 C:72 10.10 -7.70 C:75 8.90 -9.80 C:79 15.09 -6.31 C:77 11.31 -8.40 C:111 14.92 -7.71 C:102 10.10 -10.50 C:79 16.46 -6.03 1 27 1 2 28 1 3 29 1 4 36 2 5 46 2 6 37 1 7 39 1 49 8 -1 50 9 -2 51 10 -2 52 11 -2 56 12 -2 13 14 2 13 36 1 14 38 1 15 17 1 15 37 2 16 18 2 16 37 1 17 38 2 18 38 1 19 20 1 19 40 2 20 41 2 21 35 1 21 43 2 22 39 2 22 40 1 23 42 2 23 47 1 24 31 1 53 24 -1 25 30 1 56 25 -1 26 32 1 26 56 1 27 41 1 28 44 1 29 45 1 30 36 1 54 31 -1 32 54 1 33 42 1 55 33 -1 34 53 1 34 55 1 35 47 1 39 41 1 40 43 1 42 44 1 43 46 1 44 45 2 45 48 1 46 48 1 47 48 2 49 50 1 49 51 1 50 53 1 51 55 1 52 54 1 52 56 1', 'C38H40O18', 784.396, 'M', 'np06_778_1', 4480, '', '', '1', 47, NULL, NULL),
(17817, '', '2'',7-Dihydroxy-4'',5'',5,6-tetramethoxyisoflavone 7-O-(5-O-transp-coumaroyl)-Beta-D-apiofuranosyl-(1f6)-Beta-D-glucopyranoside', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]6[cH:103][c:102](O)[c:101]([c:3]5[cH:2]o[c:9]4[cH:8][c:7](O[C@@H:201]3O[C@H:205]([CH2:206]O[C@@H:301]2O[CH2:304][C@:303](O)([CH2:305]O[C:401](=O)[CH:402]=[CH:403][c:404]1[cH:405][cH:406][c:407](O)[cH:408][cH:409]1)[C@H:302]2O)[C@@H:204](O)[C@H:203](O)[C@H:202]3O)[c:6](O[CH3:6001])[c:5](O[CH3:5001])[c:10]4[c:4]5=O)[cH:106][c:105]6O[CH3:105001]', 'COc6cc(O)c(c5coc4cc(O[C@@H]3O[C@H](CO[C@@H]2OC[C@](O)(COC(=O)C=Cc1ccc(O)cc1)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c(OC)c4c5=O)cc6OC', '[CH3:57]O[c:152]6[cH:99][c:154](O)[c:112]([c:122]5[cH:157]o[c:155]4[cH:96][c:158](O[C@@H:102]3O[C@H:77]([CH2:69]O[C@@H:111]2O[CH2:75][C@:79](O)([CH2:67]O[C:169](=O)[CH:115]=[CH:147][c:127]1[cH:131][cH:117][c:161](O)[cH:117][cH:131]1)[C@H:79]2O)[C@@H:72](O)[C@H:78](O)[C@H:75]3O)[c:134](O[CH3:62])[c:154](O[CH3:57])[c:109]4[c:183]5=O)[cH:117][c:144]6O[CH3:57]', '58 63 C:104001 20.99 -17.87 C:105001 17.32 -18.58 C:6001 10.10 -15.77 C:5001 13.69 -16.49 O 20.42 -4.25 O 14.92 -15.77 O 26.85 -9.66 O 18.54 -12.26 O 7.69 -7.36 O 10.10 -5.96 O 7.69 -10.16 O 14.06 -5.03 O 15.98 -4.38 C:402 21.24 -6.53 C:403 22.56 -6.06 C:406 26.02 -7.38 C:408 24.46 -9.24 C:405 24.95 -6.48 C:409 23.39 -8.34 C:2 16.15 -12.26 C:103 19.76 -14.36 C:106 17.35 -15.77 C:8 12.51 -11.56 C:206 12.49 -7.36 C:305 17.78 -5.21 C:304 17.15 -6.90 O 20.99 -16.47 O 18.54 -17.89 O 10.10 -14.36 O 12.49 -15.77 O 18.85 -6.11 O 13.74 -8.06 O 16.21 -7.94 O 10.10 -11.56 O 11.31 -9.46 O 14.92 -11.56 C:401 20.17 -5.63 C:407 25.78 -8.76 C:404 23.63 -6.96 C:102 18.54 -13.66 C:104 19.76 -15.77 C:105 18.54 -16.49 C:7 11.31 -12.26 C:101 17.35 -14.36 C:3 16.15 -13.66 C:6 11.31 -13.66 C:5 12.51 -14.36 C:4 14.92 -14.36 C:9 13.74 -12.26 C:10 13.74 -13.66 C:203 8.90 -8.06 C:204 10.10 -7.36 C:202 8.90 -9.46 C:302 15.09 -5.97 C:205 11.31 -8.06 C:301 14.92 -7.37 C:201 10.10 -10.16 C:303 16.46 -5.69 1 27 1 2 28 1 3 29 1 4 30 1 5 37 2 6 48 2 7 38 1 8 40 1 51 9 -1 52 10 -2 53 11 -2 54 12 -2 58 13 -2 14 15 2 14 37 1 15 39 1 16 18 1 16 38 2 17 19 2 17 38 1 18 39 2 19 39 1 20 36 1 20 45 2 21 40 2 21 41 1 22 42 1 22 44 2 23 43 2 23 49 1 24 32 1 55 24 -1 25 31 1 58 25 -1 26 33 1 26 58 1 27 41 1 28 42 1 29 46 1 30 47 1 31 37 1 56 32 -1 33 56 1 34 43 1 57 34 -1 35 55 1 35 57 1 36 49 1 40 44 1 41 42 2 43 46 1 44 45 1 45 48 1 46 47 2 47 50 1 48 50 1 49 50 2 51 52 1 51 53 1 52 55 1 53 57 1 54 56 1 54 58 1', '58 63 C 20.99 -17.87 C 17.32 -18.58 C 10.10 -15.77 C 13.69 -16.49 O 20.42 -4.25 O 14.92 -15.77 O 26.85 -9.66 O 18.54 -12.26 O 7.69 -7.36 O 10.10 -5.96 O 7.69 -10.16 O 14.06 -5.03 O 15.98 -4.38 C 21.24 -6.53 C 22.56 -6.06 C 26.02 -7.38 C 24.46 -9.24 C 24.95 -6.48 C 23.39 -8.34 C 16.15 -12.26 C 19.76 -14.36 C 17.35 -15.77 C 12.51 -11.56 C 12.49 -7.36 C 17.78 -5.21 C 17.15 -6.90 O 20.99 -16.47 O 18.54 -17.89 O 10.10 -14.36 O 12.49 -15.77 O 18.85 -6.11 O 13.74 -8.06 O 16.21 -7.94 O 10.10 -11.56 O 11.31 -9.46 O 14.92 -11.56 C 20.17 -5.63 C 25.78 -8.76 C 23.63 -6.96 C 18.54 -13.66 C 19.76 -15.77 C 18.54 -16.49 C 11.31 -12.26 C 17.35 -14.36 C 16.15 -13.66 C 11.31 -13.66 C 12.51 -14.36 C 14.92 -14.36 C 13.74 -12.26 C 13.74 -13.66 C 8.90 -8.06 C 10.10 -7.36 C 8.90 -9.46 C 15.09 -5.97 C 11.31 -8.06 C 14.92 -7.37 C 10.10 -10.16 C 16.46 -5.69 1 27 1 2 28 1 3 29 1 4 30 1 5 37 2 6 48 2 7 38 1 8 40 1 51 9 -1 52 10 -2 53 11 -2 54 12 -2 58 13 -2 14 15 2 14 37 1 15 39 1 16 18 1 16 38 2 17 19 2 17 38 1 18 39 2 19 39 1 20 36 1 20 45 2 21 40 2 21 41 1 22 42 1 22 44 2 23 43 2 23 49 1 24 32 1 55 24 -1 25 31 1 58 25 -1 26 33 1 26 58 1 27 41 1 28 42 1 29 46 1 30 47 1 31 37 1 56 32 -1 33 56 1 34 43 1 57 34 -1 35 55 1 35 57 1 36 49 1 40 44 1 41 42 2 43 46 1 44 45 1 45 48 1 46 47 2 47 50 1 48 50 1 49 50 2 51 52 1 51 53 1 52 55 1 53 57 1 54 56 1 54 58 1', '58 63 C:57 20.99 -17.87 C:57 17.32 -18.58 C:62 10.10 -15.77 C:57 13.69 -16.49 O 20.42 -4.25 O 14.92 -15.77 O 26.85 -9.66 O 18.54 -12.26 O 7.69 -7.36 O 10.10 -5.96 O 7.69 -10.16 O 14.06 -5.03 O 15.98 -4.38 C:115 21.24 -6.53 C:147 22.56 -6.06 C:117 26.02 -7.38 C:117 24.46 -9.24 C:131 24.95 -6.48 C:131 23.39 -8.34 C:157 16.15 -12.26 C:99 19.76 -14.36 C:117 17.35 -15.77 C:96 12.51 -11.56 C:69 12.49 -7.36 C:67 17.78 -5.21 C:75 17.15 -6.90 O 20.99 -16.47 O 18.54 -17.89 O 10.10 -14.36 O 12.49 -15.77 O 18.85 -6.11 O 13.74 -8.06 O 16.21 -7.94 O 10.10 -11.56 O 11.31 -9.46 O 14.92 -11.56 C:169 20.17 -5.63 C:161 25.78 -8.76 C:127 23.63 -6.96 C:154 18.54 -13.66 C:152 19.76 -15.77 C:144 18.54 -16.49 C:158 11.31 -12.26 C:112 17.35 -14.36 C:122 16.15 -13.66 C:134 11.31 -13.66 C:154 12.51 -14.36 C:183 14.92 -14.36 C:155 13.74 -12.26 C:109 13.74 -13.66 C:78 8.90 -8.06 C:72 10.10 -7.36 C:75 8.90 -9.46 C:79 15.09 -5.97 C:77 11.31 -8.06 C:111 14.92 -7.37 C:102 10.10 -10.16 C:79 16.46 -5.69 1 27 1 2 28 1 3 29 1 4 30 1 5 37 2 6 48 2 7 38 1 8 40 1 51 9 -1 52 10 -2 53 11 -2 54 12 -2 58 13 -2 14 15 2 14 37 1 15 39 1 16 18 1 16 38 2 17 19 2 17 38 1 18 39 2 19 39 1 20 36 1 20 45 2 21 40 2 21 41 1 22 42 1 22 44 2 23 43 2 23 49 1 24 32 1 55 24 -1 25 31 1 58 25 -1 26 33 1 26 58 1 27 41 1 28 42 1 29 46 1 30 47 1 31 37 1 56 32 -1 33 56 1 34 43 1 57 34 -1 35 55 1 35 57 1 36 49 1 40 44 1 41 42 2 43 46 1 44 45 1 45 48 1 46 47 2 47 50 1 48 50 1 49 50 2 51 52 1 51 53 1 52 55 1 53 57 1 54 56 1 54 58 1', 'C39H42O19', 814.406, 'M', 'np06_778_2', 4480, '', '', '1', 47, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(17818, '', '2'',7-Dihydroxy-4'',5'',5,6-tetramethoxyisoflavone 7-O-Beta-D-apiofuranosyl-(1f6)-Beta-D-glucopyranoside', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]5[cH:103][c:102](O)[c:101]([c:3]4[cH:2]o[c:9]3[cH:8][c:7](O[C@@H:201]2O[C@H:205]([CH2:206]O[C@@H:301]1O[CH2:304][C@:303](O)([CH2:305]O)[C@H:302]1O)[C@@H:204](O)[C@H:203](O)[C@H:202]2O)[c:6](O[CH3:6001])[c:5](O[CH3:5001])[c:10]3[c:4]4=O)[cH:106][c:105]5O[CH3:105001]', 'COc5cc(O)c(c4coc3cc(O[C@@H]2O[C@H](CO[C@@H]1OC[C@](O)(CO)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c(OC)c3c4=O)cc5OC', '[CH3:57]O[c:152]5[cH:99][c:154](O)[c:112]([c:122]4[cH:158]o[c:155]3[cH:96][c:158](O[C@@H:102]2O[C@H:77]([CH2:69]O[C@@H:111]1O[CH2:75][C@:80](O)([CH2:66]O)[C@H:78]1O)[C@@H:72](O)[C@H:78](O)[C@H:75]2O)[c:134](O[CH3:62])[c:154](O[CH3:57])[c:108]3[c:183]4=O)[cH:118][c:144]5O[CH3:58]', '47 51 C:104001 23.89 -17.82 C:105001 20.22 -18.51 C:6001 13.01 -15.71 C:5001 16.68 -16.37 O 17.82 -15.71 O 21.75 -6.06 O 21.44 -12.20 O 13.01 -5.91 O 10.59 -7.31 O 10.59 -10.10 O 16.96 -4.98 O 18.88 -4.33 C:2 19.05 -12.20 C:103 22.66 -14.30 C:106 20.25 -15.71 C:8 15.42 -11.50 C:305 20.68 -5.16 C:206 15.42 -7.31 C:304 20.05 -6.85 O 23.89 -16.43 O 21.44 -17.82 O 13.01 -14.30 O 15.42 -15.71 O 16.64 -8.01 O 19.11 -7.89 O 13.01 -11.50 O 14.22 -9.41 O 17.82 -11.50 C:102 21.44 -13.60 C:104 22.66 -15.71 C:105 21.44 -16.43 C:7 14.22 -12.20 C:101 20.25 -14.30 C:3 19.05 -13.60 C:6 14.22 -13.60 C:5 15.42 -14.30 C:4 17.82 -14.30 C:9 16.64 -12.20 C:10 16.64 -13.60 C:205 14.22 -8.01 C:204 13.01 -7.31 C:203 11.80 -8.01 C:202 11.80 -9.41 C:301 17.82 -7.31 C:201 13.01 -10.10 C:302 17.99 -5.91 C:303 19.36 -5.64 1 20 1 2 21 1 3 22 1 4 23 1 5 37 2 6 17 1 7 29 1 41 8 -2 42 9 -1 43 10 -2 46 11 -2 47 12 -2 13 28 1 13 34 2 14 29 2 14 30 1 15 31 1 15 33 2 16 32 2 16 38 1 47 17 -1 18 24 1 40 18 -1 19 25 1 19 47 1 20 30 1 21 31 1 22 35 1 23 36 1 44 24 -1 25 44 1 26 32 1 45 26 -1 27 40 1 27 45 1 28 38 1 29 33 1 30 31 2 32 35 1 33 34 1 34 37 1 35 36 2 36 39 1 37 39 1 38 39 2 40 41 1 41 42 1 42 43 1 43 45 1 44 46 1 46 47 1', '47 51 C 23.89 -17.82 C 20.22 -18.51 C 13.01 -15.71 C 16.68 -16.37 O 17.82 -15.71 O 21.75 -6.06 O 21.44 -12.20 O 13.01 -5.91 O 10.59 -7.31 O 10.59 -10.10 O 16.96 -4.98 O 18.88 -4.33 C 19.05 -12.20 C 22.66 -14.30 C 20.25 -15.71 C 15.42 -11.50 C 20.68 -5.16 C 15.42 -7.31 C 20.05 -6.85 O 23.89 -16.43 O 21.44 -17.82 O 13.01 -14.30 O 15.42 -15.71 O 16.64 -8.01 O 19.11 -7.89 O 13.01 -11.50 O 14.22 -9.41 O 17.82 -11.50 C 21.44 -13.60 C 22.66 -15.71 C 21.44 -16.43 C 14.22 -12.20 C 20.25 -14.30 C 19.05 -13.60 C 14.22 -13.60 C 15.42 -14.30 C 17.82 -14.30 C 16.64 -12.20 C 16.64 -13.60 C 14.22 -8.01 C 13.01 -7.31 C 11.80 -8.01 C 11.80 -9.41 C 17.82 -7.31 C 13.01 -10.10 C 17.99 -5.91 C 19.36 -5.64 1 20 1 2 21 1 3 22 1 4 23 1 5 37 2 6 17 1 7 29 1 41 8 -2 42 9 -1 43 10 -2 46 11 -2 47 12 -2 13 28 1 13 34 2 14 29 2 14 30 1 15 31 1 15 33 2 16 32 2 16 38 1 47 17 -1 18 24 1 40 18 -1 19 25 1 19 47 1 20 30 1 21 31 1 22 35 1 23 36 1 44 24 -1 25 44 1 26 32 1 45 26 -1 27 40 1 27 45 1 28 38 1 29 33 1 30 31 2 32 35 1 33 34 1 34 37 1 35 36 2 36 39 1 37 39 1 38 39 2 40 41 1 41 42 1 42 43 1 43 45 1 44 46 1 46 47 1', '47 51 C:57 23.89 -17.82 C:58 20.22 -18.51 C:62 13.01 -15.71 C:57 16.68 -16.37 O 17.82 -15.71 O 21.75 -6.06 O 21.44 -12.20 O 13.01 -5.91 O 10.59 -7.31 O 10.59 -10.10 O 16.96 -4.98 O 18.88 -4.33 C:158 19.05 -12.20 C:99 22.66 -14.30 C:118 20.25 -15.71 C:96 15.42 -11.50 C:66 20.68 -5.16 C:69 15.42 -7.31 C:75 20.05 -6.85 O 23.89 -16.43 O 21.44 -17.82 O 13.01 -14.30 O 15.42 -15.71 O 16.64 -8.01 O 19.11 -7.89 O 13.01 -11.50 O 14.22 -9.41 O 17.82 -11.50 C:154 21.44 -13.60 C:152 22.66 -15.71 C:144 21.44 -16.43 C:158 14.22 -12.20 C:112 20.25 -14.30 C:122 19.05 -13.60 C:134 14.22 -13.60 C:154 15.42 -14.30 C:183 17.82 -14.30 C:155 16.64 -12.20 C:108 16.64 -13.60 C:77 14.22 -8.01 C:72 13.01 -7.31 C:78 11.80 -8.01 C:75 11.80 -9.41 C:111 17.82 -7.31 C:102 13.01 -10.10 C:78 17.99 -5.91 C:80 19.36 -5.64 1 20 1 2 21 1 3 22 1 4 23 1 5 37 2 6 17 1 7 29 1 41 8 -2 42 9 -1 43 10 -2 46 11 -2 47 12 -2 13 28 1 13 34 2 14 29 2 14 30 1 15 31 1 15 33 2 16 32 2 16 38 1 47 17 -1 18 24 1 40 18 -1 19 25 1 19 47 1 20 30 1 21 31 1 22 35 1 23 36 1 44 24 -1 25 44 1 26 32 1 45 26 -1 27 40 1 27 45 1 28 38 1 29 33 1 30 31 2 32 35 1 33 34 1 34 37 1 35 36 2 36 39 1 37 39 1 38 39 2 40 41 1 41 42 1 42 43 1 43 45 1 44 46 1 46 47 1', 'C30H36O17', 668.311, 'M', 'np06_778_3', 4480, '', '', '1', 47, NULL, NULL),
(17819, '', '7-Hydroxy-4'',8-dimethoxyisoflavone 7-O-Beta-D-apiofuranosyl-(1f6)-Beta-D-glucopyranoside', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]5[cH:103][cH:102][c:101]([c:3]4[cH:2]o[c:9]3[c:8](O[CH3:8001])[c:7](O[C@@H:201]2O[C@H:205]([CH2:206]O[C@@H:301]1O[CH2:304][C@:303](O)([CH2:305]O)[C@H:302]1O)[C@@H:204](O)[C@H:203](O)[C@H:202]2O)[cH:6][cH:5][c:10]3[c:4]4=O)[cH:106][cH:105]5', 'COc5ccc(c4coc3c(OC)c(O[C@@H]2O[C@H](CO[C@@H]1OC[C@](O)(CO)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)ccc3c4=O)cc5', '[CH3:56]O[c:161]5[cH:115][cH:131][c:126]([c:125]4[cH:155]o[c:152]3[c:138](O[CH3:62])[c:156](O[C@@H:102]2O[C@H:77]([CH2:69]O[C@@H:111]1O[CH2:75][C@:81](O)([CH2:66]O)[C@H:78]1O)[C@@H:72](O)[C@H:78](O)[C@H:75]2O)[cH:116][cH:122][c:121]3[c:178]4=O)[cH:131][cH:115]5', '42 46 C:104001 23.92 -18.16 C:8001 16.67 -9.75 O 17.85 -16.06 O 21.78 -6.40 O 13.02 -6.25 O 10.60 -7.65 O 10.60 -10.45 O 16.99 -5.32 O 18.91 -4.67 C:103 22.69 -14.65 C:105 21.47 -16.78 C:102 21.47 -13.95 C:106 20.28 -16.06 C:6 14.24 -13.95 C:5 15.44 -14.65 C:2 19.08 -12.55 C:305 20.71 -5.50 C:206 15.44 -7.65 C:304 20.08 -7.19 O 23.92 -16.78 O 15.44 -10.45 O 16.67 -8.35 O 19.14 -8.23 O 13.02 -11.85 O 14.24 -9.75 O 17.85 -11.85 C:104 22.69 -16.06 C:101 20.28 -14.65 C:7 14.24 -12.55 C:3 19.08 -13.95 C:8 15.44 -11.85 C:4 17.85 -14.65 C:10 16.67 -13.95 C:9 16.67 -12.55 C:205 14.24 -8.35 C:204 13.02 -7.65 C:203 11.81 -8.35 C:202 11.81 -9.75 C:301 17.85 -7.65 C:201 13.02 -10.45 C:302 18.02 -6.25 C:303 19.39 -5.98 1 20 1 2 21 1 3 32 2 4 17 1 36 5 -2 37 6 -1 38 7 -2 41 8 -2 42 9 -2 10 12 2 10 27 1 11 13 1 11 27 2 12 28 1 13 28 2 14 15 2 14 29 1 15 33 1 16 26 1 16 30 2 42 17 -1 18 22 1 35 18 -1 19 23 1 19 42 1 20 27 1 21 31 1 39 22 -1 23 39 1 24 29 1 40 24 -1 25 35 1 25 40 1 26 34 1 28 30 1 29 31 2 30 32 1 31 34 1 32 33 1 33 34 2 35 36 1 36 37 1 37 38 1 38 40 1 39 41 1 41 42 1', '42 46 C 23.92 -18.16 C 16.67 -9.75 O 17.85 -16.06 O 21.78 -6.40 O 13.02 -6.25 O 10.60 -7.65 O 10.60 -10.45 O 16.99 -5.32 O 18.91 -4.67 C 22.69 -14.65 C 21.47 -16.78 C 21.47 -13.95 C 20.28 -16.06 C 14.24 -13.95 C 15.44 -14.65 C 19.08 -12.55 C 20.71 -5.50 C 15.44 -7.65 C 20.08 -7.19 O 23.92 -16.78 O 15.44 -10.45 O 16.67 -8.35 O 19.14 -8.23 O 13.02 -11.85 O 14.24 -9.75 O 17.85 -11.85 C 22.69 -16.06 C 20.28 -14.65 C 14.24 -12.55 C 19.08 -13.95 C 15.44 -11.85 C 17.85 -14.65 C 16.67 -13.95 C 16.67 -12.55 C 14.24 -8.35 C 13.02 -7.65 C 11.81 -8.35 C 11.81 -9.75 C 17.85 -7.65 C 13.02 -10.45 C 18.02 -6.25 C 19.39 -5.98 1 20 1 2 21 1 3 32 2 4 17 1 36 5 -2 37 6 -1 38 7 -2 41 8 -2 42 9 -2 10 12 2 10 27 1 11 13 1 11 27 2 12 28 1 13 28 2 14 15 2 14 29 1 15 33 1 16 26 1 16 30 2 42 17 -1 18 22 1 35 18 -1 19 23 1 19 42 1 20 27 1 21 31 1 39 22 -1 23 39 1 24 29 1 40 24 -1 25 35 1 25 40 1 26 34 1 28 30 1 29 31 2 30 32 1 31 34 1 32 33 1 33 34 2 35 36 1 36 37 1 37 38 1 38 40 1 39 41 1 41 42 1', '42 46 C:56 23.92 -18.16 C:62 16.67 -9.75 O 17.85 -16.06 O 21.78 -6.40 O 13.02 -6.25 O 10.60 -7.65 O 10.60 -10.45 O 16.99 -5.32 O 18.91 -4.67 C:115 22.69 -14.65 C:115 21.47 -16.78 C:131 21.47 -13.95 C:131 20.28 -16.06 C:116 14.24 -13.95 C:122 15.44 -14.65 C:155 19.08 -12.55 C:66 20.71 -5.50 C:69 15.44 -7.65 C:75 20.08 -7.19 O 23.92 -16.78 O 15.44 -10.45 O 16.67 -8.35 O 19.14 -8.23 O 13.02 -11.85 O 14.24 -9.75 O 17.85 -11.85 C:161 22.69 -16.06 C:126 20.28 -14.65 C:156 14.24 -12.55 C:125 19.08 -13.95 C:138 15.44 -11.85 C:178 17.85 -14.65 C:121 16.67 -13.95 C:152 16.67 -12.55 C:77 14.24 -8.35 C:72 13.02 -7.65 C:78 11.81 -8.35 C:75 11.81 -9.75 C:111 17.85 -7.65 C:102 13.02 -10.45 C:78 18.02 -6.25 C:81 19.39 -5.98 1 20 1 2 21 1 3 32 2 4 17 1 36 5 -2 37 6 -1 38 7 -2 41 8 -2 42 9 -2 10 12 2 10 27 1 11 13 1 11 27 2 12 28 1 13 28 2 14 15 2 14 29 1 15 33 1 16 26 1 16 30 2 42 17 -1 18 22 1 35 18 -1 19 23 1 19 42 1 20 27 1 21 31 1 39 22 -1 23 39 1 24 29 1 40 24 -1 25 35 1 25 40 1 26 34 1 28 30 1 29 31 2 30 32 1 31 34 1 32 33 1 33 34 2 35 36 1 36 37 1 37 38 1 38 40 1 39 41 1 41 42 1', 'C28H32O14', 592.291, 'M', 'np06_778_4', 4480, '', '', '1', 47, NULL, NULL),
(17820, '', 'Hydroxy-4'',6-dimethoxyisoflavone 7-O-Beta-D-apiofuranosyl-(1f6)-Beta-D-glucopyranoside', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:104001]O[c:104]5[cH:105][cH:106][c:101]([c:3]4[cH:2]o[c:9]3[cH:8][c:7](O[C@@H:201]2O[C@H:205]([CH2:206]O[C@@H:301]1O[CH2:304][C@:303](O)([CH2:305]O)[C@H:302]1O)[C@@H:204](O)[C@H:203](O)[C@H:202]2O)[c:6](O[CH3:6001])[cH:5][c:10]3[c:4]4=O)[cH:102][cH:103]5', 'COc5ccc(c4coc3cc(O[C@@H]2O[C@H](CO[C@@H]1OC[C@](O)(CO)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c(OC)cc3c4=O)cc5', '[CH3:56]O[c:161]5[cH:115][cH:131][c:126]([c:125]4[cH:155]o[c:153]3[cH:106][c:153](O[C@@H:102]2O[C@H:77]([CH2:69]O[C@@H:111]1O[CH2:75][C@:80](O)([CH2:66]O)[C@H:78]1O)[C@@H:72](O)[C@H:78](O)[C@H:75]2O)[c:149](O[CH3:57])[cH:106][c:120]3[c:178]4=O)[cH:131][cH:115]5', '42 46 C:104001 23.91 -18.14 C:6001 11.80 -13.96 O 17.83 -16.05 O 21.77 -6.40 O 13.02 -6.25 O 10.59 -7.65 O 10.59 -10.45 O 16.98 -5.32 O 18.90 -4.67 C:105 21.46 -16.77 C:103 22.68 -14.65 C:106 20.27 -16.05 C:102 21.46 -13.96 C:2 19.07 -12.54 C:8 15.44 -11.84 C:5 15.44 -14.65 C:305 20.70 -5.50 C:206 15.44 -7.65 C:304 20.07 -7.19 O 23.91 -16.77 O 13.02 -14.65 O 16.66 -8.35 O 19.13 -8.23 O 13.02 -11.84 O 14.24 -9.75 O 17.83 -11.84 C:104 22.68 -16.05 C:101 20.27 -14.65 C:6 14.24 -13.96 C:7 14.24 -12.54 C:3 19.07 -13.96 C:4 17.83 -14.65 C:9 16.66 -12.54 C:10 16.66 -13.96 C:205 14.24 -8.35 C:204 13.02 -7.65 C:203 11.80 -8.35 C:202 11.80 -9.75 C:301 17.83 -7.65 C:201 13.02 -10.45 C:302 18.00 -6.25 C:303 19.38 -5.98 1 20 1 2 21 1 3 32 2 4 17 1 36 5 -2 37 6 -1 38 7 -2 41 8 -2 42 9 -2 10 12 1 10 27 2 11 13 2 11 27 1 12 28 2 13 28 1 14 26 1 14 31 2 15 30 2 15 33 1 16 29 2 16 34 1 42 17 -1 18 22 1 35 18 -1 19 23 1 19 42 1 20 27 1 21 29 1 39 22 -1 23 39 1 24 30 1 40 24 -1 25 35 1 25 40 1 26 33 1 28 31 1 29 30 1 31 32 1 32 34 1 33 34 2 35 36 1 36 37 1 37 38 1 38 40 1 39 41 1 41 42 1', '42 46 C 23.91 -18.14 C 11.80 -13.96 O 17.83 -16.05 O 21.77 -6.40 O 13.02 -6.25 O 10.59 -7.65 O 10.59 -10.45 O 16.98 -5.32 O 18.90 -4.67 C 21.46 -16.77 C 22.68 -14.65 C 20.27 -16.05 C 21.46 -13.96 C 19.07 -12.54 C 15.44 -11.84 C 15.44 -14.65 C 20.70 -5.50 C 15.44 -7.65 C 20.07 -7.19 O 23.91 -16.77 O 13.02 -14.65 O 16.66 -8.35 O 19.13 -8.23 O 13.02 -11.84 O 14.24 -9.75 O 17.83 -11.84 C 22.68 -16.05 C 20.27 -14.65 C 14.24 -13.96 C 14.24 -12.54 C 19.07 -13.96 C 17.83 -14.65 C 16.66 -12.54 C 16.66 -13.96 C 14.24 -8.35 C 13.02 -7.65 C 11.80 -8.35 C 11.80 -9.75 C 17.83 -7.65 C 13.02 -10.45 C 18.00 -6.25 C 19.38 -5.98 1 20 1 2 21 1 3 32 2 4 17 1 36 5 -2 37 6 -1 38 7 -2 41 8 -2 42 9 -2 10 12 1 10 27 2 11 13 2 11 27 1 12 28 2 13 28 1 14 26 1 14 31 2 15 30 2 15 33 1 16 29 2 16 34 1 42 17 -1 18 22 1 35 18 -1 19 23 1 19 42 1 20 27 1 21 29 1 39 22 -1 23 39 1 24 30 1 40 24 -1 25 35 1 25 40 1 26 33 1 28 31 1 29 30 1 31 32 1 32 34 1 33 34 2 35 36 1 36 37 1 37 38 1 38 40 1 39 41 1 41 42 1', '42 46 C:56 23.91 -18.14 C:57 11.80 -13.96 O 17.83 -16.05 O 21.77 -6.40 O 13.02 -6.25 O 10.59 -7.65 O 10.59 -10.45 O 16.98 -5.32 O 18.90 -4.67 C:115 21.46 -16.77 C:115 22.68 -14.65 C:131 20.27 -16.05 C:131 21.46 -13.96 C:155 19.07 -12.54 C:106 15.44 -11.84 C:106 15.44 -14.65 C:66 20.70 -5.50 C:69 15.44 -7.65 C:75 20.07 -7.19 O 23.91 -16.77 O 13.02 -14.65 O 16.66 -8.35 O 19.13 -8.23 O 13.02 -11.84 O 14.24 -9.75 O 17.83 -11.84 C:161 22.68 -16.05 C:126 20.27 -14.65 C:149 14.24 -13.96 C:153 14.24 -12.54 C:125 19.07 -13.96 C:178 17.83 -14.65 C:153 16.66 -12.54 C:120 16.66 -13.96 C:77 14.24 -8.35 C:72 13.02 -7.65 C:78 11.80 -8.35 C:75 11.80 -9.75 C:111 17.83 -7.65 C:102 13.02 -10.45 C:78 18.00 -6.25 C:80 19.38 -5.98 1 20 1 2 21 1 3 32 2 4 17 1 36 5 -2 37 6 -1 38 7 -2 41 8 -2 42 9 -2 10 12 1 10 27 2 11 13 2 11 27 1 12 28 2 13 28 1 14 26 1 14 31 2 15 30 2 15 33 1 16 29 2 16 34 1 42 17 -1 18 22 1 35 18 -1 19 23 1 19 42 1 20 27 1 21 29 1 39 22 -1 23 39 1 24 30 1 40 24 -1 25 35 1 25 40 1 26 33 1 28 31 1 29 30 1 31 32 1 32 34 1 33 34 2 35 36 1 36 37 1 37 38 1 38 40 1 39 41 1 41 42 1', 'C28H32O14', 592.291, 'M', 'np06_778_5', 4480, '', '', '1', 47, NULL, NULL),
(17821, '', '4'',5-Dihydroxy-3'',7-dimethoxyisoflavone 4''-O-Beta-D-apiofuranosyl-(1f6)-Beta-D-glucopyranoside', 'Flavonoids', 'Isoflavonoids', 'Isoflavones', '[CH3:7001]O[c:7]5[cH:6][c:5](O)[c:10]4[c:4](=O)[c:3]([c:101]3[cH:106][cH:105][c:104](O[C@@H:201]2O[C@H:205]([CH2:206]O[C@@H:301]1O[CH2:304][C@:303](O)([CH2:305]O)[C@H:302]1O)[C@@H:204](O)[C@H:203](O)[C@H:202]2O)[c:103](O[CH3:103001])[cH:102]3)[cH:2]o[c:9]4[cH:8]5', 'COc5cc(O)c4c(=O)c(c3ccc(O[C@@H]2O[C@H](CO[C@@H]1OC[C@](O)(CO)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c3)coc4c5', '[CH3:56]O[c:166]5[cH:99][c:163](O)[c:107]4[c:181](=O)[c:124]([c:126]3[cH:122][cH:117][c:148](O[C@@H:103]2O[C@H:78]([CH2:69]O[C@@H:111]1O[CH2:75][C@:80](O)([CH2:66]O)[C@H:79]1O)[C@@H:72](O)[C@H:78](O)[C@H:75]2O)[c:150](O[CH3:56])[cH:114]3)[cH:154]o[c:158]4[cH:93]5', '43 47 C:7001 10.59 -4.12 C:103001 22.68 -8.36 O 15.40 -9.76 O 14.72 -18.73 O 12.99 -9.76 O 21.47 -16.05 O 23.89 -14.65 O 23.89 -11.89 O 17.50 -17.00 O 13.79 -16.83 C:106 17.87 -9.76 C:105 19.05 -10.49 C:2 16.66 -6.23 C:6 11.81 -7.67 C:102 19.05 -7.67 C:8 12.99 -5.52 C:305 15.60 -17.64 C:206 19.05 -14.65 C:304 14.40 -15.11 O 10.59 -5.52 O 21.47 -7.67 O 17.84 -13.96 O 15.35 -14.08 O 21.47 -10.49 O 20.26 -12.58 O 15.40 -5.52 C:7 11.81 -6.23 C:101 17.87 -8.36 C:5 12.99 -8.36 C:104 20.26 -9.76 C:103 20.26 -8.36 C:3 16.66 -7.67 C:4 15.40 -8.36 C:9 14.23 -6.23 C:10 14.23 -7.67 C:205 20.26 -13.96 C:204 21.47 -14.65 C:203 22.68 -13.96 C:202 22.68 -12.58 C:301 16.62 -14.65 C:201 21.47 -11.89 C:302 16.47 -16.05 C:303 15.10 -16.33 1 20 1 2 21 1 3 33 2 4 17 1 5 29 1 37 6 -2 38 7 -1 39 8 -2 42 9 -2 43 10 -2 11 12 1 11 28 2 12 30 2 13 26 1 13 32 2 14 27 1 14 29 2 15 28 1 15 31 2 16 27 2 16 34 1 43 17 -1 18 22 1 36 18 -1 19 23 1 19 43 1 20 27 1 21 31 1 40 22 -1 23 40 1 24 30 1 41 24 -1 25 36 1 25 41 1 26 34 1 28 32 1 29 35 1 30 31 1 32 33 1 33 35 1 34 35 2 36 37 1 37 38 1 38 39 1 39 41 1 40 42 1 42 43 1', '43 47 C 10.59 -4.12 C 22.68 -8.36 O 15.40 -9.76 O 14.72 -18.73 O 12.99 -9.76 O 21.47 -16.05 O 23.89 -14.65 O 23.89 -11.89 O 17.50 -17.00 O 13.79 -16.83 C 17.87 -9.76 C 19.05 -10.49 C 16.66 -6.23 C 11.81 -7.67 C 19.05 -7.67 C 12.99 -5.52 C 15.60 -17.64 C 19.05 -14.65 C 14.40 -15.11 O 10.59 -5.52 O 21.47 -7.67 O 17.84 -13.96 O 15.35 -14.08 O 21.47 -10.49 O 20.26 -12.58 O 15.40 -5.52 C 11.81 -6.23 C 17.87 -8.36 C 12.99 -8.36 C 20.26 -9.76 C 20.26 -8.36 C 16.66 -7.67 C 15.40 -8.36 C 14.23 -6.23 C 14.23 -7.67 C 20.26 -13.96 C 21.47 -14.65 C 22.68 -13.96 C 22.68 -12.58 C 16.62 -14.65 C 21.47 -11.89 C 16.47 -16.05 C 15.10 -16.33 1 20 1 2 21 1 3 33 2 4 17 1 5 29 1 37 6 -2 38 7 -1 39 8 -2 42 9 -2 43 10 -2 11 12 1 11 28 2 12 30 2 13 26 1 13 32 2 14 27 1 14 29 2 15 28 1 15 31 2 16 27 2 16 34 1 43 17 -1 18 22 1 36 18 -1 19 23 1 19 43 1 20 27 1 21 31 1 40 22 -1 23 40 1 24 30 1 41 24 -1 25 36 1 25 41 1 26 34 1 28 32 1 29 35 1 30 31 1 32 33 1 33 35 1 34 35 2 36 37 1 37 38 1 38 39 1 39 41 1 40 42 1 42 43 1', '43 47 C:56 10.59 -4.12 C:56 22.68 -8.36 O 15.40 -9.76 O 14.72 -18.73 O 12.99 -9.76 O 21.47 -16.05 O 23.89 -14.65 O 23.89 -11.89 O 17.50 -17.00 O 13.79 -16.83 C:122 17.87 -9.76 C:117 19.05 -10.49 C:154 16.66 -6.23 C:99 11.81 -7.67 C:114 19.05 -7.67 C:93 12.99 -5.52 C:66 15.60 -17.64 C:69 19.05 -14.65 C:75 14.40 -15.11 O 10.59 -5.52 O 21.47 -7.67 O 17.84 -13.96 O 15.35 -14.08 O 21.47 -10.49 O 20.26 -12.58 O 15.40 -5.52 C:166 11.81 -6.23 C:126 17.87 -8.36 C:163 12.99 -8.36 C:148 20.26 -9.76 C:150 20.26 -8.36 C:124 16.66 -7.67 C:181 15.40 -8.36 C:158 14.23 -6.23 C:107 14.23 -7.67 C:78 20.26 -13.96 C:72 21.47 -14.65 C:78 22.68 -13.96 C:75 22.68 -12.58 C:111 16.62 -14.65 C:103 21.47 -11.89 C:79 16.47 -16.05 C:80 15.10 -16.33 1 20 1 2 21 1 3 33 2 4 17 1 5 29 1 37 6 -2 38 7 -1 39 8 -2 42 9 -2 43 10 -2 11 12 1 11 28 2 12 30 2 13 26 1 13 32 2 14 27 1 14 29 2 15 28 1 15 31 2 16 27 2 16 34 1 43 17 -1 18 22 1 36 18 -1 19 23 1 19 43 1 20 27 1 21 31 1 40 22 -1 23 40 1 24 30 1 41 24 -1 25 36 1 25 41 1 26 34 1 28 32 1 29 35 1 30 31 1 32 33 1 33 35 1 34 35 2 36 37 1 37 38 1 38 39 1 39 41 1 40 42 1 42 43 1', 'C28H32O15', 608.291, 'P', 'np06_778_6', 4480, '', '', '1', 47, NULL, NULL),
(17822, '', 'Myricetin-3-O-R-L-3''''-acetylarabinofuranoside', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:203002][C:203001](=O)O[C@H:203]4[C@H:204]([CH2:205]O)O[C@@H:201](O[c:3]3[c:2]([c:101]1[cH:102][c:103](O)[c:104](O)[c:105](O)[cH:106]1)o[c:9]2[cH:8][c:7](O)[cH:6][c:5](O)[c:10]2[c:4]3=O)[C@@H:202]4O', 'CC(=O)O[C@H]4[C@H](CO)O[C@@H](Oc3c(c1cc(O)c(O)c(O)c1)oc2cc(O)cc(O)c2c3=O)[C@@H]4O', '[CH3:21][C:171](=O)O[C@H:82]4[C@H:87]([CH2:63]O)O[C@@H:110](O[c:135]3[c:158]([c:123]1[cH:110][c:147](O)[c:137](O)[c:147](O)[cH:110]1)o[c:158]2[cH:95][c:166](O)[cH:100][c:163](O)[c:106]2[c:179]3=O)[C@@H:82]4O', '35 38 C:203002 20.80 -18.11 O 18.59 -17.10 O 16.64 -12.41 O 16.13 -15.53 O 11.80 -8.19 O 22.72 -8.90 O 20.29 -4.71 O 14.22 -12.41 O 22.72 -6.11 O 21.53 -12.80 C:6 13.01 -10.31 C:102 20.29 -8.90 C:106 19.07 -6.81 C:8 14.22 -8.21 C:205 17.55 -15.67 O 20.58 -15.67 O 19.07 -11.01 O 17.94 -13.23 O 16.64 -8.21 C:203001 19.99 -16.97 C:7 13.01 -8.90 C:103 21.53 -8.21 C:105 20.29 -6.11 C:5 14.22 -11.01 C:101 19.07 -8.21 C:104 21.53 -6.81 C:3 17.86 -10.31 C:2 17.86 -8.90 C:4 16.64 -11.01 C:9 15.41 -8.90 C:10 15.41 -10.31 C:204 18.38 -14.54 C:201 19.07 -12.41 C:202 20.21 -13.23 C:203 19.77 -14.54 1 20 1 2 20 2 3 29 2 4 15 1 5 21 1 6 22 1 7 23 1 8 24 1 9 26 1 34 10 -2 11 21 1 11 24 2 12 22 1 12 25 2 13 23 2 13 25 1 14 21 2 14 30 1 32 15 -2 16 20 1 35 16 -1 17 27 1 33 17 -1 18 32 1 18 33 1 19 28 1 19 30 1 22 26 2 23 26 1 24 31 1 25 28 1 27 28 2 27 29 1 29 31 1 30 31 2 32 35 1 33 34 1 34 35 1', '35 38 C 20.80 -18.11 O 18.59 -17.10 O 16.64 -12.41 O 16.13 -15.53 O 11.80 -8.19 O 22.72 -8.90 O 20.29 -4.71 O 14.22 -12.41 O 22.72 -6.11 O 21.53 -12.80 C 13.01 -10.31 C 20.29 -8.90 C 19.07 -6.81 C 14.22 -8.21 C 17.55 -15.67 O 20.58 -15.67 O 19.07 -11.01 O 17.94 -13.23 O 16.64 -8.21 C 19.99 -16.97 C 13.01 -8.90 C 21.53 -8.21 C 20.29 -6.11 C 14.22 -11.01 C 19.07 -8.21 C 21.53 -6.81 C 17.86 -10.31 C 17.86 -8.90 C 16.64 -11.01 C 15.41 -8.90 C 15.41 -10.31 C 18.38 -14.54 C 19.07 -12.41 C 20.21 -13.23 C 19.77 -14.54 1 20 1 2 20 2 3 29 2 4 15 1 5 21 1 6 22 1 7 23 1 8 24 1 9 26 1 34 10 -2 11 21 1 11 24 2 12 22 1 12 25 2 13 23 2 13 25 1 14 21 2 14 30 1 32 15 -2 16 20 1 35 16 -1 17 27 1 33 17 -1 18 32 1 18 33 1 19 28 1 19 30 1 22 26 2 23 26 1 24 31 1 25 28 1 27 28 2 27 29 1 29 31 1 30 31 2 32 35 1 33 34 1 34 35 1', '35 38 C:21 20.80 -18.11 O 18.59 -17.10 O 16.64 -12.41 O 16.13 -15.53 O 11.80 -8.19 O 22.72 -8.90 O 20.29 -4.71 O 14.22 -12.41 O 22.72 -6.11 O 21.53 -12.80 C:100 13.01 -10.31 C:110 20.29 -8.90 C:110 19.07 -6.81 C:95 14.22 -8.21 C:63 17.55 -15.67 O 20.58 -15.67 O 19.07 -11.01 O 17.94 -13.23 O 16.64 -8.21 C:171 19.99 -16.97 C:166 13.01 -8.90 C:147 21.53 -8.21 C:147 20.29 -6.11 C:163 14.22 -11.01 C:123 19.07 -8.21 C:137 21.53 -6.81 C:135 17.86 -10.31 C:158 17.86 -8.90 C:179 16.64 -11.01 C:158 15.41 -8.90 C:106 15.41 -10.31 C:87 18.38 -14.54 C:110 19.07 -12.41 C:82 20.21 -13.23 C:82 19.77 -14.54 1 20 1 2 20 2 3 29 2 4 15 1 5 21 1 6 22 1 7 23 1 8 24 1 9 26 1 34 10 -2 11 21 1 11 24 2 12 22 1 12 25 2 13 23 2 13 25 1 14 21 2 14 30 1 32 15 -2 16 20 1 35 16 -1 17 27 1 33 17 -1 18 32 1 18 33 1 19 28 1 19 30 1 22 26 2 23 26 1 24 31 1 25 28 1 27 28 2 27 29 1 29 31 1 30 31 2 32 35 1 33 34 1 34 35 1', 'C22H20O13', 492.228, 'A', 'np06_826_2', 4481, '', '', '1', 47, NULL, NULL),
(17823, '', 'Myricetin-3-O-R-L-3'''',5''''-diacetylarabinofuranoside', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH3:205002][C:205001](=O)O[CH2:205][C@@H:204]4O[C@@H:201](O[c:3]3[c:2]([c:101]1[cH:102][c:103](O)[c:104](O)[c:105](O)[cH:106]1)o[c:9]2[cH:8][c:7](O)[cH:6][c:5](O)[c:10]2[c:4]3=O)[C@H:202](O)[C@H:203]4O[C:203001]([CH3:203002])=O', 'CC(=O)OC[C@@H]4O[C@@H](Oc3c(c1cc(O)c(O)c(O)c1)oc2cc(O)cc(O)c2c3=O)[C@H](O)[C@H]4OC(C)=O', '[CH3:21][C:171](=O)O[CH2:64][C@@H:83]4O[C@@H:109](O[c:135]3[c:159]([c:122]1[cH:110][c:146](O)[c:137](O)[c:146](O)[cH:110]1)o[c:158]2[cH:95][c:165](O)[cH:100][c:163](O)[c:106]2[c:179]3=O)[C@H:81](O)[C@H:81]4O[C:171]([CH3:21])=O', '38 41 C:205002 13.93 -16.54 C:203002 20.80 -18.11 O 15.92 -17.95 O 18.59 -17.10 O 16.64 -12.42 O 11.81 -8.19 O 22.72 -8.90 O 20.29 -4.71 O 14.23 -12.42 O 22.72 -6.11 O 21.53 -12.81 C:6 13.02 -10.31 C:102 20.29 -8.90 C:106 19.07 -6.81 C:8 14.23 -8.21 C:205 17.55 -15.68 O 16.14 -15.54 O 20.58 -15.68 O 19.07 -11.01 O 17.94 -13.24 O 16.64 -8.21 C:205001 15.33 -16.68 C:203001 19.99 -16.97 C:7 13.02 -8.90 C:103 21.53 -8.21 C:105 20.29 -6.11 C:5 14.23 -11.01 C:101 19.07 -8.21 C:104 21.53 -6.81 C:3 17.86 -10.31 C:2 17.86 -8.90 C:4 16.64 -11.01 C:9 15.42 -8.90 C:10 15.42 -10.31 C:204 18.38 -14.55 C:201 19.07 -12.42 C:202 20.21 -13.24 C:203 19.77 -14.55 1 22 1 2 23 1 3 22 2 4 23 2 5 32 2 6 24 1 7 25 1 8 26 1 9 27 1 10 29 1 37 11 -2 12 24 1 12 27 2 13 25 1 13 28 2 14 26 2 14 28 1 15 24 2 15 33 1 16 17 1 35 16 -2 17 22 1 18 23 1 38 18 -1 19 30 1 36 19 -1 20 35 1 20 36 1 21 31 1 21 33 1 25 29 2 26 29 1 27 34 1 28 31 1 30 31 2 30 32 1 32 34 1 33 34 2 35 38 1 36 37 1 37 38 1', '38 41 C 13.93 -16.54 C 20.80 -18.11 O 15.92 -17.95 O 18.59 -17.10 O 16.64 -12.42 O 11.81 -8.19 O 22.72 -8.90 O 20.29 -4.71 O 14.23 -12.42 O 22.72 -6.11 O 21.53 -12.81 C 13.02 -10.31 C 20.29 -8.90 C 19.07 -6.81 C 14.23 -8.21 C 17.55 -15.68 O 16.14 -15.54 O 20.58 -15.68 O 19.07 -11.01 O 17.94 -13.24 O 16.64 -8.21 C 15.33 -16.68 C 19.99 -16.97 C 13.02 -8.90 C 21.53 -8.21 C 20.29 -6.11 C 14.23 -11.01 C 19.07 -8.21 C 21.53 -6.81 C 17.86 -10.31 C 17.86 -8.90 C 16.64 -11.01 C 15.42 -8.90 C 15.42 -10.31 C 18.38 -14.55 C 19.07 -12.42 C 20.21 -13.24 C 19.77 -14.55 1 22 1 2 23 1 3 22 2 4 23 2 5 32 2 6 24 1 7 25 1 8 26 1 9 27 1 10 29 1 37 11 -2 12 24 1 12 27 2 13 25 1 13 28 2 14 26 2 14 28 1 15 24 2 15 33 1 16 17 1 35 16 -2 17 22 1 18 23 1 38 18 -1 19 30 1 36 19 -1 20 35 1 20 36 1 21 31 1 21 33 1 25 29 2 26 29 1 27 34 1 28 31 1 30 31 2 30 32 1 32 34 1 33 34 2 35 38 1 36 37 1 37 38 1', '38 41 C:21 13.93 -16.54 C:21 20.80 -18.11 O 15.92 -17.95 O 18.59 -17.10 O 16.64 -12.42 O 11.81 -8.19 O 22.72 -8.90 O 20.29 -4.71 O 14.23 -12.42 O 22.72 -6.11 O 21.53 -12.81 C:100 13.02 -10.31 C:110 20.29 -8.90 C:110 19.07 -6.81 C:95 14.23 -8.21 C:64 17.55 -15.68 O 16.14 -15.54 O 20.58 -15.68 O 19.07 -11.01 O 17.94 -13.24 O 16.64 -8.21 C:171 15.33 -16.68 C:171 19.99 -16.97 C:165 13.02 -8.90 C:146 21.53 -8.21 C:146 20.29 -6.11 C:163 14.23 -11.01 C:122 19.07 -8.21 C:137 21.53 -6.81 C:135 17.86 -10.31 C:159 17.86 -8.90 C:179 16.64 -11.01 C:158 15.42 -8.90 C:106 15.42 -10.31 C:83 18.38 -14.55 C:109 19.07 -12.42 C:81 20.21 -13.24 C:81 19.77 -14.55 1 22 1 2 23 1 3 22 2 4 23 2 5 32 2 6 24 1 7 25 1 8 26 1 9 27 1 10 29 1 37 11 -2 12 24 1 12 27 2 13 25 1 13 28 2 14 26 2 14 28 1 15 24 2 15 33 1 16 17 1 35 16 -2 17 22 1 18 23 1 38 18 -1 19 30 1 36 19 -1 20 35 1 20 36 1 21 31 1 21 33 1 25 29 2 26 29 1 27 34 1 28 31 1 30 31 2 30 32 1 32 34 1 33 34 2 35 38 1 36 37 1 37 38 1', 'C24H22O14', 534.248, 'A', 'np06_826_3', 4481, '', '', '1', 47, NULL, NULL),
(17824, '', '5-Galloylquercetin-3-O-R-L-arabinofuranoside', 'Flavonoids', 'Flavonoids', 'Flavonols', 'O=[C:301](O[c:5]3[cH:6][c:7](O)[cH:8][c:9]4o[c:2]([c:101]1[cH:102][cH:103][c:104](O)[c:105](O)[cH:106]1)[c:3](O[C@@H:201]2O[C@@H:204]([CH2:205]O)[C@H:203](O)[C@H:202]2O)[c:4](=O)[c:10]34)[c:302]5[cH:303][c:304](O)[c:305](O)[c:306](O)[cH:307]5', 'O=C(Oc3cc(O)cc4oc(c1ccc(O)c(O)c1)c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(=O)c34)c5cc(O)c(O)c(O)c5', 'O=[C:168](O[c:163]3[cH:100][c:166](O)[cH:95][c:159]4o[c:160]([c:123]1[cH:123][cH:117][c:150](O)[c:146](O)[cH:118]1)[c:135](O[C@@H:110]2O[C@@H:85]([CH2:65]O)[C@H:84](O)[C@H:79]2O)[c:180](=O)[c:106]34)[c:121]5[cH:110][c:146](O)[c:140](O)[c:146](O)[cH:110]5', '42 46 O 12.38 -12.12 O 17.22 -12.11 O 16.72 -15.22 O 12.38 -7.88 O 23.31 -5.81 O 20.87 -4.42 O 16.02 -17.00 O 11.17 -17.01 O 13.60 -18.41 O 21.16 -15.37 O 22.12 -12.50 C:103 22.12 -7.90 C:102 20.87 -8.59 C:303 14.81 -14.91 C:307 12.38 -14.91 C:106 19.65 -6.51 C:6 13.60 -10.01 C:8 14.81 -7.90 C:205 18.13 -15.36 O 14.81 -12.11 O 19.66 -10.71 O 18.52 -12.93 O 17.22 -7.90 C:301 13.60 -12.81 C:7 13.60 -8.59 C:104 22.12 -6.51 C:105 20.87 -5.82 C:304 14.81 -16.31 C:306 12.38 -16.31 C:302 13.60 -14.21 C:101 19.65 -7.90 C:305 13.60 -17.01 C:5 14.81 -10.71 C:2 18.44 -8.59 C:3 18.44 -10.01 C:4 17.22 -10.71 C:9 16.02 -8.59 C:10 16.02 -10.01 C:204 18.96 -14.23 C:203 20.35 -14.23 C:202 20.79 -12.93 C:201 19.65 -12.11 1 24 2 2 36 2 3 19 1 4 25 1 5 26 1 6 27 1 7 28 1 8 29 1 9 32 1 40 10 -1 41 11 -2 12 13 1 12 26 2 13 31 2 14 28 1 14 30 2 15 29 2 15 30 1 16 27 2 16 31 1 17 25 1 17 33 2 18 25 2 18 37 1 39 19 -2 20 24 1 20 33 1 21 35 1 42 21 -1 22 39 1 22 42 1 23 34 1 23 37 1 24 30 1 26 27 1 28 32 2 29 32 1 31 34 1 33 38 1 34 35 2 35 36 1 36 38 1 37 38 2 39 40 1 40 41 1 41 42 1', '42 46 O 12.38 -12.12 O 17.22 -12.11 O 16.72 -15.22 O 12.38 -7.88 O 23.31 -5.81 O 20.87 -4.42 O 16.02 -17.00 O 11.17 -17.01 O 13.60 -18.41 O 21.16 -15.37 O 22.12 -12.50 C 22.12 -7.90 C 20.87 -8.59 C 14.81 -14.91 C 12.38 -14.91 C 19.65 -6.51 C 13.60 -10.01 C 14.81 -7.90 C 18.13 -15.36 O 14.81 -12.11 O 19.66 -10.71 O 18.52 -12.93 O 17.22 -7.90 C 13.60 -12.81 C 13.60 -8.59 C 22.12 -6.51 C 20.87 -5.82 C 14.81 -16.31 C 12.38 -16.31 C 13.60 -14.21 C 19.65 -7.90 C 13.60 -17.01 C 14.81 -10.71 C 18.44 -8.59 C 18.44 -10.01 C 17.22 -10.71 C 16.02 -8.59 C 16.02 -10.01 C 18.96 -14.23 C 20.35 -14.23 C 20.79 -12.93 C 19.65 -12.11 1 24 2 2 36 2 3 19 1 4 25 1 5 26 1 6 27 1 7 28 1 8 29 1 9 32 1 40 10 -1 41 11 -2 12 13 1 12 26 2 13 31 2 14 28 1 14 30 2 15 29 2 15 30 1 16 27 2 16 31 1 17 25 1 17 33 2 18 25 2 18 37 1 39 19 -2 20 24 1 20 33 1 21 35 1 42 21 -1 22 39 1 22 42 1 23 34 1 23 37 1 24 30 1 26 27 1 28 32 2 29 32 1 31 34 1 33 38 1 34 35 2 35 36 1 36 38 1 37 38 2 39 40 1 40 41 1 41 42 1', '42 46 O 12.38 -12.12 O 17.22 -12.11 O 16.72 -15.22 O 12.38 -7.88 O 23.31 -5.81 O 20.87 -4.42 O 16.02 -17.00 O 11.17 -17.01 O 13.60 -18.41 O 21.16 -15.37 O 22.12 -12.50 C:117 22.12 -7.90 C:123 20.87 -8.59 C:110 14.81 -14.91 C:110 12.38 -14.91 C:118 19.65 -6.51 C:100 13.60 -10.01 C:95 14.81 -7.90 C:65 18.13 -15.36 O 14.81 -12.11 O 19.66 -10.71 O 18.52 -12.93 O 17.22 -7.90 C:168 13.60 -12.81 C:166 13.60 -8.59 C:150 22.12 -6.51 C:146 20.87 -5.82 C:146 14.81 -16.31 C:146 12.38 -16.31 C:121 13.60 -14.21 C:123 19.65 -7.90 C:140 13.60 -17.01 C:163 14.81 -10.71 C:160 18.44 -8.59 C:135 18.44 -10.01 C:180 17.22 -10.71 C:159 16.02 -8.59 C:106 16.02 -10.01 C:85 18.96 -14.23 C:84 20.35 -14.23 C:79 20.79 -12.93 C:110 19.65 -12.11 1 24 2 2 36 2 3 19 1 4 25 1 5 26 1 6 27 1 7 28 1 8 29 1 9 32 1 40 10 -1 41 11 -2 12 13 1 12 26 2 13 31 2 14 28 1 14 30 2 15 29 2 15 30 1 16 27 2 16 31 1 17 25 1 17 33 2 18 25 2 18 37 1 39 19 -2 20 24 1 20 33 1 21 35 1 42 21 -1 22 39 1 22 42 1 23 34 1 23 37 1 24 30 1 26 27 1 28 32 2 29 32 1 31 34 1 33 38 1 34 35 2 35 36 1 36 38 1 37 38 2 39 40 1 40 41 1 41 42 1', 'C27H22O15', 586.28, 'M', 'np06_826_4', 4481, '', '', '1', 47, NULL, NULL),
(17825, '', '7-O-Galloyltricetifavan', 'Flavonoids', 'Flavonoids', 'Flavanes', 'O=[C:7001](O[c:7]3[cH:6][c:5](O)[c:10]2[CH2:4][CH2:3][CH:2]([c:101]1[cH:102][c:103](O)[c:104](O)[c:105](O)[cH:106]1)O[c:9]2[cH:8]3)[c:7002]4[cH:7007][c:7006](O)[c:7005](O)[c:7004](O)[cH:7003]4', 'O=C(Oc3cc(O)c2CCC(c1cc(O)c(O)c(O)c1)Oc2c3)c4cc(O)c(O)c(O)c4', 'O=[C:167](O[c:151]3[cH:102][c:157](O)[c:109]2[CH2:30][CH2:20][CH:79]([c:134]1[cH:106][c:147](O)[c:134](O)[c:147](O)[cH:106]1)O[c:158]2[cH:102]3)[c:121]4[cH:111][c:147](O)[c:141](O)[c:147](O)[cH:111]4', '32 35 O 15.41 -10.01 O 11.77 -6.50 O 9.34 -10.71 O 25.12 -12.80 O 22.70 -8.61 O 16.64 -16.30 O 9.34 -7.90 O 25.12 -10.01 C:6 15.41 -14.20 C:7007 12.98 -8.61 C:7003 11.77 -10.71 C:102 22.70 -12.80 C:106 21.49 -10.71 C:8 16.64 -12.10 C:4 19.06 -14.90 C:3 20.27 -14.20 O 14.20 -12.10 O 19.06 -12.10 C:7001 14.20 -10.71 C:7006 11.77 -7.90 C:7004 10.55 -10.01 C:103 23.91 -12.10 C:105 22.70 -10.01 C:5 16.64 -14.90 C:7 15.41 -12.80 C:7002 12.98 -10.01 C:101 21.49 -12.10 C:7005 10.55 -8.61 C:104 23.91 -10.71 C:9 17.84 -12.80 C:10 17.84 -14.20 C:2 20.27 -12.80 1 19 2 2 20 1 3 21 1 4 22 1 5 23 1 6 24 1 7 28 1 8 29 1 9 24 2 9 25 1 10 20 1 10 26 2 11 21 2 11 26 1 12 22 1 12 27 2 13 23 2 13 27 1 14 25 2 14 30 1 15 16 1 15 31 1 16 32 1 17 19 1 17 25 1 18 30 1 18 32 1 19 26 1 20 28 2 21 28 1 22 29 2 23 29 1 24 31 1 27 32 1 30 31 2', '32 35 O 15.41 -10.01 O 11.77 -6.50 O 9.34 -10.71 O 25.12 -12.80 O 22.70 -8.61 O 16.64 -16.30 O 9.34 -7.90 O 25.12 -10.01 C 15.41 -14.20 C 12.98 -8.61 C 11.77 -10.71 C 22.70 -12.80 C 21.49 -10.71 C 16.64 -12.10 C 19.06 -14.90 C 20.27 -14.20 O 14.20 -12.10 O 19.06 -12.10 C 14.20 -10.71 C 11.77 -7.90 C 10.55 -10.01 C 23.91 -12.10 C 22.70 -10.01 C 16.64 -14.90 C 15.41 -12.80 C 12.98 -10.01 C 21.49 -12.10 C 10.55 -8.61 C 23.91 -10.71 C 17.84 -12.80 C 17.84 -14.20 C 20.27 -12.80 1 19 2 2 20 1 3 21 1 4 22 1 5 23 1 6 24 1 7 28 1 8 29 1 9 24 2 9 25 1 10 20 1 10 26 2 11 21 2 11 26 1 12 22 1 12 27 2 13 23 2 13 27 1 14 25 2 14 30 1 15 16 1 15 31 1 16 32 1 17 19 1 17 25 1 18 30 1 18 32 1 19 26 1 20 28 2 21 28 1 22 29 2 23 29 1 24 31 1 27 32 1 30 31 2', '32 35 O 15.41 -10.01 O 11.77 -6.50 O 9.34 -10.71 O 25.12 -12.80 O 22.70 -8.61 O 16.64 -16.30 O 9.34 -7.90 O 25.12 -10.01 C:102 15.41 -14.20 C:111 12.98 -8.61 C:111 11.77 -10.71 C:106 22.70 -12.80 C:106 21.49 -10.71 C:102 16.64 -12.10 C:30 19.06 -14.90 C:20 20.27 -14.20 O 14.20 -12.10 O 19.06 -12.10 C:167 14.20 -10.71 C:147 11.77 -7.90 C:147 10.55 -10.01 C:147 23.91 -12.10 C:147 22.70 -10.01 C:157 16.64 -14.90 C:151 15.41 -12.80 C:121 12.98 -10.01 C:134 21.49 -12.10 C:141 10.55 -8.61 C:134 23.91 -10.71 C:158 17.84 -12.80 C:109 17.84 -14.20 C:79 20.27 -12.80 1 19 2 2 20 1 3 21 1 4 22 1 5 23 1 6 24 1 7 28 1 8 29 1 9 24 2 9 25 1 10 20 1 10 26 2 11 21 2 11 26 1 12 22 1 12 27 2 13 23 2 13 27 1 14 25 2 14 30 1 15 16 1 15 31 1 16 32 1 17 19 1 17 25 1 18 30 1 18 32 1 19 26 1 20 28 2 21 28 1 22 29 2 23 29 1 24 31 1 27 32 1 30 31 2', 'C22H18O10', 442.229, 'M', 'np06_833_1', 4482, '', '', '1', 47, NULL, NULL),
(17826, '7,4''-Di-O-galloyltricetifavan', '', 'Flavonoids', 'Flavonoids', 'Flavanes', 'O=[C:7001](O[c:7]4[cH:6][c:5](O)[c:10]3[CH2:4][CH2:3][CH:2]([c:101]2[cH:106][c:105](O)[c:104](O[C:201](=O)[c:202]1[cH:207][c:206](O)[c:205](O)[c:204](O)[cH:203]1)[c:103](O)[cH:102]2)O[c:9]3[cH:8]4)[c:7002]5[cH:7007][c:7006](O)[c:7005](O)[c:7004](O)[cH:7003]5', 'O=C(Oc4cc(O)c3CCC(c2cc(O)c(OC(=O)c1cc(O)c(O)c(O)c1)c(O)c2)Oc3c4)c5cc(O)c(O)c(O)c5', 'O=[C:167](O[c:152]4[cH:102][c:157](O)[c:109]3[CH2:31][CH2:9999][CH:79]([c:134]2[cH:106][c:152](O)[c:128](O[C:167](=O)[c:121]1[cH:111][c:147](O)[c:141](O)[c:147](O)[cH:111]1)[c:152](O)[cH:106]2)O[c:158]3[cH:103]4)[c:121]5[cH:111][c:147](O)[c:141](O)[c:147](O)[cH:111]5', '43 47 O 12.38 -10.01 O 23.30 -12.10 O 8.74 -6.50 O 6.31 -10.71 O 28.15 -10.71 O 25.73 -6.50 O 13.61 -16.30 O 19.67 -8.61 O 22.09 -12.80 O 6.31 -7.90 O 28.15 -7.90 C:6 12.38 -14.20 C:7007 9.95 -8.61 C:7003 8.74 -10.71 C:207 25.73 -10.71 C:203 24.51 -8.61 C:106 18.46 -10.71 C:102 19.67 -12.80 C:8 13.61 -12.10 C:4 16.03 -14.90 C:3 17.24 -14.20 O 11.17 -12.10 O 22.09 -10.01 O 16.03 -12.10 C:7001 11.17 -10.71 C:201 23.30 -10.71 C:7006 8.74 -7.90 C:7004 7.52 -10.01 C:206 26.94 -10.01 C:204 25.73 -7.90 C:5 13.61 -14.90 C:105 19.67 -10.01 C:103 20.88 -12.10 C:7 12.38 -12.80 C:7002 9.95 -10.01 C:202 24.51 -10.01 C:101 18.46 -12.10 C:7005 7.52 -8.61 C:205 26.94 -8.61 C:9 14.81 -12.80 C:10 14.81 -14.20 C:104 20.88 -10.71 C:2 17.24 -12.80 1 25 2 2 26 2 3 27 1 4 28 1 5 29 1 6 30 1 7 31 1 8 32 1 9 33 1 10 38 1 11 39 1 12 31 2 12 34 1 13 27 1 13 35 2 14 28 2 14 35 1 15 29 2 15 36 1 16 30 1 16 36 2 17 32 2 17 37 1 18 33 1 18 37 2 19 34 2 19 40 1 20 21 1 20 41 1 21 43 1 22 25 1 22 34 1 23 26 1 23 42 1 24 40 1 24 43 1 25 35 1 26 36 1 27 38 2 28 38 1 29 39 1 30 39 2 31 41 1 32 42 1 33 42 2 37 43 1 40 41 2', '43 47 O 12.38 -10.01 O 23.30 -12.10 O 8.74 -6.50 O 6.31 -10.71 O 28.15 -10.71 O 25.73 -6.50 O 13.61 -16.30 O 19.67 -8.61 O 22.09 -12.80 O 6.31 -7.90 O 28.15 -7.90 C 12.38 -14.20 C 9.95 -8.61 C 8.74 -10.71 C 25.73 -10.71 C 24.51 -8.61 C 18.46 -10.71 C 19.67 -12.80 C 13.61 -12.10 C 16.03 -14.90 C 17.24 -14.20 O 11.17 -12.10 O 22.09 -10.01 O 16.03 -12.10 C 11.17 -10.71 C 23.30 -10.71 C 8.74 -7.90 C 7.52 -10.01 C 26.94 -10.01 C 25.73 -7.90 C 13.61 -14.90 C 19.67 -10.01 C 20.88 -12.10 C 12.38 -12.80 C 9.95 -10.01 C 24.51 -10.01 C 18.46 -12.10 C 7.52 -8.61 C 26.94 -8.61 C 14.81 -12.80 C 14.81 -14.20 C 20.88 -10.71 C 17.24 -12.80 1 25 2 2 26 2 3 27 1 4 28 1 5 29 1 6 30 1 7 31 1 8 32 1 9 33 1 10 38 1 11 39 1 12 31 2 12 34 1 13 27 1 13 35 2 14 28 2 14 35 1 15 29 2 15 36 1 16 30 1 16 36 2 17 32 2 17 37 1 18 33 1 18 37 2 19 34 2 19 40 1 20 21 1 20 41 1 21 43 1 22 25 1 22 34 1 23 26 1 23 42 1 24 40 1 24 43 1 25 35 1 26 36 1 27 38 2 28 38 1 29 39 1 30 39 2 31 41 1 32 42 1 33 42 2 37 43 1 40 41 2', '43 47 O 12.38 -10.01 O 23.30 -12.10 O 8.74 -6.50 O 6.31 -10.71 O 28.15 -10.71 O 25.73 -6.50 O 13.61 -16.30 O 19.67 -8.61 O 22.09 -12.80 O 6.31 -7.90 O 28.15 -7.90 C:102 12.38 -14.20 C:111 9.95 -8.61 C:111 8.74 -10.71 C:111 25.73 -10.71 C:111 24.51 -8.61 C:106 18.46 -10.71 C:106 19.67 -12.80 C:103 13.61 -12.10 C:31 16.03 -14.90 C 17.24 -14.20 O 11.17 -12.10 O 22.09 -10.01 O 16.03 -12.10 C:167 11.17 -10.71 C:167 23.30 -10.71 C:147 8.74 -7.90 C:147 7.52 -10.01 C:147 26.94 -10.01 C:147 25.73 -7.90 C:157 13.61 -14.90 C:152 19.67 -10.01 C:152 20.88 -12.10 C:152 12.38 -12.80 C:121 9.95 -10.01 C:121 24.51 -10.01 C:134 18.46 -12.10 C:141 7.52 -8.61 C:141 26.94 -8.61 C:158 14.81 -12.80 C:109 14.81 -14.20 C:128 20.88 -10.71 C:79 17.24 -12.80 1 25 2 2 26 2 3 27 1 4 28 1 5 29 1 6 30 1 7 31 1 8 32 1 9 33 1 10 38 1 11 39 1 12 31 2 12 34 1 13 27 1 13 35 2 14 28 2 14 35 1 15 29 2 15 36 1 16 30 1 16 36 2 17 32 2 17 37 1 18 33 1 18 37 2 19 34 2 19 40 1 20 21 1 20 41 1 21 43 1 22 25 1 22 34 1 23 26 1 23 42 1 24 40 1 24 43 1 25 35 1 26 36 1 27 38 2 28 38 1 29 39 1 30 39 2 31 41 1 32 42 1 33 42 2 37 43 1 40 41 2', 'C29H22O14', 594.302, 'M', 'np06_833_2', 4482, '', '', '1', 47, NULL, NULL),
(17828, '', 'Apigenin-4''-O-(2''''-O-p-coumaroyl)-Beta-D-glucopyranoside', 'Flavonoids', 'Flavonoids', 'Flavones', 'O=[C:301]([CH:302]=[CH:303][c:304]1[cH:309][cH:308][c:307](O)[cH:306][cH:305]1)O[C@@H:202]2[C@@H:203](O)[C@H:204](O)[C@@H:205]([CH2:206]O)O[C@H:201]2O[c:104]5[cH:105][cH:106][c:101]([c:2]4[cH:3][c:4](=O)[c:10]3[c:5](O)[cH:6][c:7](O)[cH:8][c:9]3o4)[cH:102][cH:103]5', 'O=C(C=Cc1ccc(O)cc1)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc5ccc(c4cc(=O)c3c(O)cc(O)cc3o4)cc5', 'O=[C:167]([CH:115]=[CH:146][c:127]1[cH:131][cH:117][c:161](O)[cH:117][cH:131]1)O[C@@H:74]2[C@@H:76](O)[C@H:71](O)[C@@H:78]([CH2:62]O)O[C@H:99]2O[c:161]5[cH:118][cH:129][c:126]([c:164]4[cH:105][c:183](=O)[c:105]3[c:159](O)[cH:95][c:165](O)[cH:100][c:163]3o4)[cH:129][cH:118]5', '42 46 O 24.53 -11.78 O 13.60 -19.49 O 23.33 -18.09 O 24.53 -3.39 O 8.75 -15.30 O 11.19 -19.49 O 24.53 -15.99 O 24.53 -13.18 C:302 23.33 -9.69 C:303 24.53 -8.99 C:308 23.33 -5.49 C:306 25.73 -5.49 C:309 23.33 -6.89 C:305 25.73 -6.89 C:105 17.24 -13.18 C:103 18.47 -15.30 C:106 16.02 -13.88 C:102 17.24 -15.99 C:6 9.97 -17.39 C:3 14.80 -17.39 C:8 11.19 -15.30 C:206 22.10 -17.39 O 22.10 -11.78 O 19.68 -13.18 O 20.89 -15.30 O 13.60 -15.30 C:301 23.33 -11.08 C:307 24.53 -4.79 C:7 9.97 -15.99 C:304 24.53 -7.59 C:104 18.47 -13.88 C:5 11.19 -18.09 C:101 16.02 -15.30 C:2 14.80 -15.99 C:4 13.60 -18.09 C:9 12.39 -15.99 C:10 12.39 -17.39 C:204 23.33 -15.30 C:203 23.33 -13.88 C:205 22.10 -15.99 C:201 20.89 -13.88 C:202 22.10 -13.18 1 27 2 2 35 2 3 22 1 4 28 1 5 29 1 6 32 1 38 7 -2 39 8 -1 9 10 2 9 27 1 10 30 1 11 13 1 11 28 2 12 14 2 12 28 1 13 30 2 14 30 1 15 17 2 15 31 1 16 18 1 16 31 2 17 33 1 18 33 2 19 29 1 19 32 2 20 34 2 20 35 1 21 29 2 21 36 1 40 22 -1 23 27 1 42 23 -2 24 31 1 41 24 -1 25 40 1 25 41 1 26 34 1 26 36 1 32 37 1 33 34 1 35 37 1 36 37 2 38 39 1 38 40 1 39 42 1 41 42 1', '42 46 O 24.53 -11.78 O 13.60 -19.49 O 23.33 -18.09 O 24.53 -3.39 O 8.75 -15.30 O 11.19 -19.49 O 24.53 -15.99 O 24.53 -13.18 C 23.33 -9.69 C 24.53 -8.99 C 23.33 -5.49 C 25.73 -5.49 C 23.33 -6.89 C 25.73 -6.89 C 17.24 -13.18 C 18.47 -15.30 C 16.02 -13.88 C 17.24 -15.99 C 9.97 -17.39 C 14.80 -17.39 C 11.19 -15.30 C 22.10 -17.39 O 22.10 -11.78 O 19.68 -13.18 O 20.89 -15.30 O 13.60 -15.30 C 23.33 -11.08 C 24.53 -4.79 C 9.97 -15.99 C 24.53 -7.59 C 18.47 -13.88 C 11.19 -18.09 C 16.02 -15.30 C 14.80 -15.99 C 13.60 -18.09 C 12.39 -15.99 C 12.39 -17.39 C 23.33 -15.30 C 23.33 -13.88 C 22.10 -15.99 C 20.89 -13.88 C 22.10 -13.18 1 27 2 2 35 2 3 22 1 4 28 1 5 29 1 6 32 1 38 7 -2 39 8 -1 9 10 2 9 27 1 10 30 1 11 13 1 11 28 2 12 14 2 12 28 1 13 30 2 14 30 1 15 17 2 15 31 1 16 18 1 16 31 2 17 33 1 18 33 2 19 29 1 19 32 2 20 34 2 20 35 1 21 29 2 21 36 1 40 22 -1 23 27 1 42 23 -2 24 31 1 41 24 -1 25 40 1 25 41 1 26 34 1 26 36 1 32 37 1 33 34 1 35 37 1 36 37 2 38 39 1 38 40 1 39 42 1 41 42 1', '42 46 O 24.53 -11.78 O 13.60 -19.49 O 23.33 -18.09 O 24.53 -3.39 O 8.75 -15.30 O 11.19 -19.49 O 24.53 -15.99 O 24.53 -13.18 C:115 23.33 -9.69 C:146 24.53 -8.99 C:117 23.33 -5.49 C:117 25.73 -5.49 C:131 23.33 -6.89 C:131 25.73 -6.89 C:118 17.24 -13.18 C:118 18.47 -15.30 C:129 16.02 -13.88 C:129 17.24 -15.99 C:95 9.97 -17.39 C:105 14.80 -17.39 C:100 11.19 -15.30 C:62 22.10 -17.39 O 22.10 -11.78 O 19.68 -13.18 O 20.89 -15.30 O 13.60 -15.30 C:167 23.33 -11.08 C:161 24.53 -4.79 C:165 9.97 -15.99 C:127 24.53 -7.59 C:161 18.47 -13.88 C:159 11.19 -18.09 C:126 16.02 -15.30 C:164 14.80 -15.99 C:183 13.60 -18.09 C:163 12.39 -15.99 C:105 12.39 -17.39 C:71 23.33 -15.30 C:76 23.33 -13.88 C:78 22.10 -15.99 C:99 20.89 -13.88 C:74 22.10 -13.18 1 27 2 2 35 2 3 22 1 4 28 1 5 29 1 6 32 1 38 7 -2 39 8 -1 9 10 2 9 27 1 10 30 1 11 13 1 11 28 2 12 14 2 12 28 1 13 30 2 14 30 1 15 17 2 15 31 1 16 18 1 16 31 2 17 33 1 18 33 2 19 29 1 19 32 2 20 34 2 20 35 1 21 29 2 21 36 1 40 22 -1 23 27 1 42 23 -2 24 31 1 41 24 -1 25 40 1 25 41 1 26 34 1 26 36 1 32 37 1 33 34 1 35 37 1 36 37 2 38 39 1 38 40 1 39 42 1 41 42 1', 'C30H26O12', 578.314, 'A', 'np06_1089_1', 4484, '', '', '1', 47, NULL, NULL),
(17829, '', 'apigenin-4''-O-(6''''-O-p-coumaroyl)-‚-D-glucopyranoside', 'Flavonoids', 'Flavonoids', 'Flavones', 'O=[C:301]([CH:302]=[CH:303][c:304]1[cH:309][cH:308][c:307](O)[cH:306][cH:305]1)O[CH2:206][C@H:205]5O[C@@H:201](O[c:104]4[cH:105][cH:106][c:101]([c:2]3[cH:3][c:4](=O)[c:10]2[c:5](O)[cH:6][c:7](O)[cH:8][c:9]2o3)[cH:102][cH:103]4)[C@H:202](O)[C@@H:203](O)[C@@H:204]5O', 'O=C(C=Cc1ccc(O)cc1)OC[C@H]5O[C@@H](Oc4ccc(c3cc(=O)c2c(O)cc(O)cc2o3)cc4)[C@H](O)[C@@H](O)[C@@H]5O', 'O=[C:167]([CH:115]=[CH:146][c:126]1[cH:131][cH:117][c:161](O)[cH:117][cH:131]1)O[CH2:64][C@H:75]5O[C@@H:100](O[c:161]4[cH:117][cH:129][c:125]([c:164]3[cH:105][c:183](=O)[c:105]2[c:158](O)[cH:95][c:165](O)[cH:100][c:162]2o3)[cH:129][cH:117]4)[C@H:71](O)[C@@H:74](O)[C@@H:77]5O', '42 46 O 20.31 -13.50 O 11.79 -12.80 O 27.53 -17.71 O 6.94 -8.62 O 9.38 -12.80 O 22.72 -6.50 O 22.72 -9.31 O 20.28 -5.10 C:302 22.72 -13.50 C:303 22.72 -14.89 C:308 26.33 -15.60 C:306 25.11 -17.71 C:309 25.14 -14.89 C:305 23.92 -17.00 C:105 15.42 -6.50 C:103 16.65 -8.62 C:106 14.21 -7.20 C:102 15.42 -9.31 C:6 8.16 -10.71 C:3 12.99 -10.71 C:8 9.38 -8.62 C:206 20.28 -10.71 O 21.52 -11.41 O 17.86 -6.50 O 19.07 -8.62 O 11.79 -8.62 C:301 21.52 -12.80 C:307 26.33 -17.00 C:7 8.16 -9.31 C:304 23.92 -15.60 C:104 16.65 -7.20 C:5 9.38 -11.41 C:101 14.21 -8.62 C:2 12.99 -9.31 C:4 11.79 -11.41 C:9 10.58 -9.31 C:10 10.58 -10.71 C:203 21.52 -7.20 C:204 21.52 -8.62 C:202 20.28 -6.50 C:205 20.28 -9.31 C:201 19.07 -7.20 1 27 2 2 35 2 3 28 1 4 29 1 5 32 1 38 6 -1 39 7 -2 40 8 -2 9 10 2 9 27 1 10 30 1 11 13 1 11 28 2 12 14 2 12 28 1 13 30 2 14 30 1 15 17 2 15 31 1 16 18 1 16 31 2 17 33 1 18 33 2 19 29 1 19 32 2 20 34 2 20 35 1 21 29 2 21 36 1 22 23 1 41 22 -1 23 27 1 24 31 1 42 24 -1 25 41 1 25 42 1 26 34 1 26 36 1 32 37 1 33 34 1 35 37 1 36 37 2 38 39 1 38 40 1 39 41 1 40 42 1', '42 46 O 20.31 -13.50 O 11.79 -12.80 O 27.53 -17.71 O 6.94 -8.62 O 9.38 -12.80 O 22.72 -6.50 O 22.72 -9.31 O 20.28 -5.10 C 22.72 -13.50 C 22.72 -14.89 C 26.33 -15.60 C 25.11 -17.71 C 25.14 -14.89 C 23.92 -17.00 C 15.42 -6.50 C 16.65 -8.62 C 14.21 -7.20 C 15.42 -9.31 C 8.16 -10.71 C 12.99 -10.71 C 9.38 -8.62 C 20.28 -10.71 O 21.52 -11.41 O 17.86 -6.50 O 19.07 -8.62 O 11.79 -8.62 C 21.52 -12.80 C 26.33 -17.00 C 8.16 -9.31 C 23.92 -15.60 C 16.65 -7.20 C 9.38 -11.41 C 14.21 -8.62 C 12.99 -9.31 C 11.79 -11.41 C 10.58 -9.31 C 10.58 -10.71 C 21.52 -7.20 C 21.52 -8.62 C 20.28 -6.50 C 20.28 -9.31 C 19.07 -7.20 1 27 2 2 35 2 3 28 1 4 29 1 5 32 1 38 6 -1 39 7 -2 40 8 -2 9 10 2 9 27 1 10 30 1 11 13 1 11 28 2 12 14 2 12 28 1 13 30 2 14 30 1 15 17 2 15 31 1 16 18 1 16 31 2 17 33 1 18 33 2 19 29 1 19 32 2 20 34 2 20 35 1 21 29 2 21 36 1 22 23 1 41 22 -1 23 27 1 24 31 1 42 24 -1 25 41 1 25 42 1 26 34 1 26 36 1 32 37 1 33 34 1 35 37 1 36 37 2 38 39 1 38 40 1 39 41 1 40 42 1', '42 46 O 20.31 -13.50 O 11.79 -12.80 O 27.53 -17.71 O 6.94 -8.62 O 9.38 -12.80 O 22.72 -6.50 O 22.72 -9.31 O 20.28 -5.10 C:115 22.72 -13.50 C:146 22.72 -14.89 C:117 26.33 -15.60 C:117 25.11 -17.71 C:131 25.14 -14.89 C:131 23.92 -17.00 C:117 15.42 -6.50 C:117 16.65 -8.62 C:129 14.21 -7.20 C:129 15.42 -9.31 C:95 8.16 -10.71 C:105 12.99 -10.71 C:100 9.38 -8.62 C:64 20.28 -10.71 O 21.52 -11.41 O 17.86 -6.50 O 19.07 -8.62 O 11.79 -8.62 C:167 21.52 -12.80 C:161 26.33 -17.00 C:165 8.16 -9.31 C:126 23.92 -15.60 C:161 16.65 -7.20 C:158 9.38 -11.41 C:125 14.21 -8.62 C:164 12.99 -9.31 C:183 11.79 -11.41 C:162 10.58 -9.31 C:105 10.58 -10.71 C:74 21.52 -7.20 C:77 21.52 -8.62 C:71 20.28 -6.50 C:75 20.28 -9.31 C:100 19.07 -7.20 1 27 2 2 35 2 3 28 1 4 29 1 5 32 1 38 6 -1 39 7 -2 40 8 -2 9 10 2 9 27 1 10 30 1 11 13 1 11 28 2 12 14 2 12 28 1 13 30 2 14 30 1 15 17 2 15 31 1 16 18 1 16 31 2 17 33 1 18 33 2 19 29 1 19 32 2 20 34 2 20 35 1 21 29 2 21 36 1 22 23 1 41 22 -1 23 27 1 24 31 1 42 24 -1 25 41 1 25 42 1 26 34 1 26 36 1 32 37 1 33 34 1 35 37 1 36 37 2 38 39 1 38 40 1 39 41 1 40 42 1', 'C30H26O12', 578.314, 'A', 'np06_1089_2', 4484, '', '', '1', 47, NULL, NULL),
(17830, 'heteranthin', 'Methyl 3-oxo-12''-apo-E-caroten-12''-oate', 'Terpenoids', 'Miscellanea', 'Apocarotenoids', '[CH3:104001]O[C:104](=O)[C:103]([CH3:105])=[CH:102][CH:101]=[CH:15][CH:14]=[C:13]([CH3:20])[CH:12]=[CH:11][CH:10]=[C:9]([CH3:19])[CH:8]=[CH:7][C@@H:6]1[C:5]([CH3:18])=[CH:4][C:3](=O)[CH2:2][C@:1]1([CH3:17])[CH3:16]', 'COC(=O)C(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC(=O)C[C@]1(C)C', '[CH3:52]O[C:168](=O)[C:126]([CH3:14])=[CH:138][CH:128]=[CH:135][CH:131]=[C:139]([CH3:13])[CH:137]=[CH:126][CH:131]=[C:135]([CH3:14])[CH:138]=[CH:126][C@@H:57]1[C:161]([CH3:24])=[CH:125][C:198](=O)[CH2:48][C@:37]1([CH3:28])[CH3:28]', '29 29 C:104001 28.14 -10.70 C:20 18.45 -9.34 C:19 13.63 -9.34 C:105 24.55 -12.80 C:18 11.20 -13.53 C:17 8.07 -9.53 C:16 9.47 -9.53 O 6.35 -13.53 O 25.73 -9.29 C:15 20.89 -10.73 C:101 22.10 -11.44 C:11 16.05 -10.73 C:14 19.68 -11.44 C:12 17.25 -11.44 C:10 14.84 -11.44 C:102 23.31 -10.70 C:8 12.41 -11.44 C:7 11.20 -10.73 C:4 8.77 -13.53 C:2 7.56 -11.44 O 26.95 -11.40 C:13 18.45 -10.73 C:9 13.63 -10.73 C:3 7.56 -12.84 C:103 24.55 -11.40 C:5 9.97 -12.84 C:104 25.73 -10.70 C:6 9.97 -11.44 C:1 8.77 -10.73 1 21 1 2 22 1 3 23 1 4 25 1 5 26 1 29 6 -1 29 7 -2 8 24 2 9 27 2 10 11 2 10 13 1 11 16 1 12 14 2 12 15 1 13 22 2 14 22 1 15 23 2 16 25 2 17 18 2 17 23 1 28 18 -2 19 24 1 19 26 2 20 24 1 20 29 1 21 27 1 25 27 1 26 28 1 28 29 1', '29 29 C 28.14 -10.70 C 18.45 -9.34 C 13.63 -9.34 C 24.55 -12.80 C 11.20 -13.53 C 8.07 -9.53 C 9.47 -9.53 O 6.35 -13.53 O 25.73 -9.29 C 20.89 -10.73 C 22.10 -11.44 C 16.05 -10.73 C 19.68 -11.44 C 17.25 -11.44 C 14.84 -11.44 C 23.31 -10.70 C 12.41 -11.44 C 11.20 -10.73 C 8.77 -13.53 C 7.56 -11.44 O 26.95 -11.40 C 18.45 -10.73 C 13.63 -10.73 C 7.56 -12.84 C 24.55 -11.40 C 9.97 -12.84 C 25.73 -10.70 C 9.97 -11.44 C 8.77 -10.73 1 21 1 2 22 1 3 23 1 4 25 1 5 26 1 29 6 -1 29 7 -2 8 24 2 9 27 2 10 11 2 10 13 1 11 16 1 12 14 2 12 15 1 13 22 2 14 22 1 15 23 2 16 25 2 17 18 2 17 23 1 28 18 -2 19 24 1 19 26 2 20 24 1 20 29 1 21 27 1 25 27 1 26 28 1 28 29 1', '29 29 C:52 28.14 -10.70 C:13 18.45 -9.34 C:14 13.63 -9.34 C:14 24.55 -12.80 C:24 11.20 -13.53 C:28 8.07 -9.53 C:28 9.47 -9.53 O 6.35 -13.53 O 25.73 -9.29 C:135 20.89 -10.73 C:128 22.10 -11.44 C:126 16.05 -10.73 C:131 19.68 -11.44 C:137 17.25 -11.44 C:131 14.84 -11.44 C:138 23.31 -10.70 C:138 12.41 -11.44 C:126 11.20 -10.73 C:125 8.77 -13.53 C:48 7.56 -11.44 O 26.95 -11.40 C:139 18.45 -10.73 C:135 13.63 -10.73 C:198 7.56 -12.84 C:126 24.55 -11.40 C:161 9.97 -12.84 C:168 25.73 -10.70 C:57 9.97 -11.44 C:37 8.77 -10.73 1 21 1 2 22 1 3 23 1 4 25 1 5 26 1 29 6 -1 29 7 -2 8 24 2 9 27 2 10 11 2 10 13 1 11 16 1 12 14 2 12 15 1 13 22 2 14 22 1 15 23 2 16 25 2 17 18 2 17 23 1 28 18 -2 19 24 1 19 26 2 20 24 1 20 29 1 21 27 1 25 27 1 26 28 1 28 29 1', 'C26H34O3', 394.276, 'C', 'np06_1140_1', 4485, '', '', '1', 47, NULL, NULL),
(17831, 'Ditaxin', 'Methyl 3Beta,6Beta-epoxy-5Beta-hydroxy-4,5-dihydro-8''-apo-E-caroten-8''-oate', 'Terpenoids', 'Miscellanea', 'Apocarotenoids', '[CH3:108001]O[C:108](=O)[C:107]([CH3:110])=[CH:106][CH:105]=[CH:104][C:103]([CH3:109])=[CH:102][CH:101]=[CH:15][CH:14]=[C:13]([CH3:20])[CH:12]=[CH:11][CH:10]=[C:9]([CH3:19])[CH:8]=[CH:7][C@:6]12O[C@H:3]([CH2:2][C@@:1]1([CH3:16])[CH3:17])[CH2:4][C@:5]2([CH3:18])O', 'COC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@]12O[C@H](C[C@@]1(C)C)C[C@]2(C)O', '[CH3:52]O[C:169](=O)[C:126]([CH3:13])=[CH:139][CH:123]=[CH:144][C:135]([CH3:13])=[CH:136][CH:132]=[CH:125][CH:132]=[C:138]([CH3:13])[CH:138]=[CH:129][CH:132]=[C:135]([CH3:13])[CH:137]=[CH:121][C@:96]12O[C@H:74]([CH2:49][C@@:42]1([CH3:26])[CH3:32])[CH2:49][C@:80]2([CH3:23])O', '35 36 C:108001 29.99 -10.33 C:20 15.42 -9.16 C:109 21.54 -12.62 C:19 10.60 -9.16 C:110 26.40 -12.51 C:16 6.44 -9.35 C:17 5.04 -9.35 C:18 8.34 -12.66 O 27.54 -8.98 O 7.63 -13.87 C:15 17.87 -10.55 C:101 19.08 -11.26 C:11 13.02 -10.55 C:105 23.95 -11.17 C:14 16.65 -11.26 C:102 20.30 -10.52 C:12 14.22 -11.26 C:10 11.81 -11.26 C:104 22.72 -10.52 C:106 25.14 -10.44 C:8 9.38 -11.26 C:7 8.17 -10.55 C:2 4.53 -11.26 C:4 5.74 -13.35 O 28.79 -11.06 O 5.74 -11.95 C:13 15.42 -10.55 C:103 21.54 -11.22 C:9 10.60 -10.55 C:107 26.37 -11.11 C:108 27.57 -10.38 C:3 4.53 -12.66 C:1 5.74 -10.55 C:5 6.94 -12.66 C:6 6.94 -11.26 1 25 1 2 27 1 3 28 1 4 29 1 5 30 1 33 6 -2 33 7 -1 34 8 -2 9 31 2 34 10 -1 11 12 2 11 15 1 12 16 1 13 17 2 13 18 1 14 19 2 14 20 1 15 27 2 16 28 2 17 27 1 18 29 2 19 28 1 20 30 2 21 22 2 21 29 1 35 22 -2 23 32 1 23 33 1 24 32 1 24 34 1 25 31 1 32 26 -1 26 35 1 30 31 1 33 35 1 34 35 1', '35 36 C 29.99 -10.33 C 15.42 -9.16 C 21.54 -12.62 C 10.60 -9.16 C 26.40 -12.51 C 6.44 -9.35 C 5.04 -9.35 C 8.34 -12.66 O 27.54 -8.98 O 7.63 -13.87 C 17.87 -10.55 C 19.08 -11.26 C 13.02 -10.55 C 23.95 -11.17 C 16.65 -11.26 C 20.30 -10.52 C 14.22 -11.26 C 11.81 -11.26 C 22.72 -10.52 C 25.14 -10.44 C 9.38 -11.26 C 8.17 -10.55 C 4.53 -11.26 C 5.74 -13.35 O 28.79 -11.06 O 5.74 -11.95 C 15.42 -10.55 C 21.54 -11.22 C 10.60 -10.55 C 26.37 -11.11 C 27.57 -10.38 C 4.53 -12.66 C 5.74 -10.55 C 6.94 -12.66 C 6.94 -11.26 1 25 1 2 27 1 3 28 1 4 29 1 5 30 1 33 6 -2 33 7 -1 34 8 -2 9 31 2 34 10 -1 11 12 2 11 15 1 12 16 1 13 17 2 13 18 1 14 19 2 14 20 1 15 27 2 16 28 2 17 27 1 18 29 2 19 28 1 20 30 2 21 22 2 21 29 1 35 22 -2 23 32 1 23 33 1 24 32 1 24 34 1 25 31 1 32 26 -1 26 35 1 30 31 1 33 35 1 34 35 1', '35 36 C:52 29.99 -10.33 C:13 15.42 -9.16 C:13 21.54 -12.62 C:13 10.60 -9.16 C:13 26.40 -12.51 C:26 6.44 -9.35 C:32 5.04 -9.35 C:23 8.34 -12.66 O 27.54 -8.98 O 7.63 -13.87 C:125 17.87 -10.55 C:132 19.08 -11.26 C:129 13.02 -10.55 C:123 23.95 -11.17 C:132 16.65 -11.26 C:136 20.30 -10.52 C:138 14.22 -11.26 C:132 11.81 -11.26 C:144 22.72 -10.52 C:139 25.14 -10.44 C:137 9.38 -11.26 C:121 8.17 -10.55 C:49 4.53 -11.26 C:49 5.74 -13.35 O 28.79 -11.06 O 5.74 -11.95 C:138 15.42 -10.55 C:135 21.54 -11.22 C:135 10.60 -10.55 C:126 26.37 -11.11 C:169 27.57 -10.38 C:74 4.53 -12.66 C:42 5.74 -10.55 C:80 6.94 -12.66 C:96 6.94 -11.26 1 25 1 2 27 1 3 28 1 4 29 1 5 30 1 33 6 -2 33 7 -1 34 8 -2 9 31 2 34 10 -1 11 12 2 11 15 1 12 16 1 13 17 2 13 18 1 14 19 2 14 20 1 15 27 2 16 28 2 17 27 1 18 29 2 19 28 1 20 30 2 21 22 2 21 29 1 35 22 -2 23 32 1 23 33 1 24 32 1 24 34 1 25 31 1 32 26 -1 26 35 1 30 31 1 33 35 1 34 35 1', 'C31H42O4', 478.329, 'C', 'np06_1140_2', 4485, '', '', '1', 47, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(17832, 'lophirone L', '', 'Flavonoids', 'Flavonoids', 'Flavones', 'O=[c:4]5[cH:3][c:2]([c:101]4[cH:106][cH:105][c:104](O)[c:103](O[c:207]3[cH:206][c:205](O)[c:210]2[c:204](=O)[c:203]([c:301]1[cH:306][cH:305][c:304](O)[cH:303][cH:302]1)[cH:202]o[c:209]2[cH:208]3)[cH:102]4)o[c:9]6[cH:8][c:7](O)[cH:6][c:5](O)[c:10]56', 'O=c5cc(c4ccc(O)c(Oc3cc(O)c2c(=O)c(c1ccc(O)cc1)coc2c3)c4)oc6cc(O)cc(O)c56', 'O=[c:183]5[cH:105][c:165]([c:129]4[cH:129][cH:116][c:149](O)[c:145](O[c:165]3[cH:100][c:164](O)[c:106]2[c:181](=O)[c:122]([c:127]1[cH:122][cH:117][c:156](O)[cH:117][cH:122]1)[cH:156]o[c:159]2[cH:95]3)[cH:131]4)o[c:159]6[cH:95][c:163](O)[cH:100][c:163](O)[c:105]56', '40 45 O 15.46 -10.35 O 20.32 -13.15 O 22.74 -18.75 O 10.59 -6.16 O 21.53 -4.07 O 13.02 -10.35 O 19.11 -11.04 C:305 21.53 -16.66 C:303 23.96 -16.66 C:105 19.11 -4.07 C:306 21.53 -15.26 C:302 23.96 -15.26 C:106 17.90 -4.77 C:202 23.96 -12.45 C:6 11.79 -8.25 C:206 20.32 -8.94 C:102 19.11 -6.85 C:3 16.68 -8.25 C:8 13.02 -6.16 C:208 22.74 -8.94 O 21.53 -6.85 O 23.96 -11.04 O 15.46 -6.16 C:304 22.74 -17.36 C:7 11.79 -6.85 C:207 21.53 -8.25 C:104 20.32 -4.77 C:5 13.02 -8.94 C:205 20.32 -10.35 C:301 22.74 -14.55 C:101 17.90 -6.16 C:103 20.32 -6.16 C:2 16.68 -6.85 C:203 22.74 -13.15 C:4 15.46 -8.94 C:204 21.53 -12.45 C:209 22.74 -10.35 C:9 14.21 -6.85 C:10 14.21 -8.25 C:210 21.53 -11.04 1 35 2 2 36 2 3 24 1 4 25 1 5 27 1 6 28 1 7 29 1 8 11 1 8 24 2 9 12 2 9 24 1 10 13 2 10 27 1 11 30 2 12 30 1 13 31 1 14 22 1 14 34 2 15 25 1 15 28 2 16 26 1 16 29 2 17 31 2 17 32 1 18 33 2 18 35 1 19 25 2 19 38 1 20 26 2 20 37 1 21 26 1 21 32 1 22 37 1 23 33 1 23 38 1 27 32 2 28 39 1 29 40 1 30 34 1 31 33 1 34 36 1 35 39 1 36 40 1 37 40 2 38 39 2', '40 45 O 15.46 -10.35 O 20.32 -13.15 O 22.74 -18.75 O 10.59 -6.16 O 21.53 -4.07 O 13.02 -10.35 O 19.11 -11.04 C 21.53 -16.66 C 23.96 -16.66 C 19.11 -4.07 C 21.53 -15.26 C 23.96 -15.26 C 17.90 -4.77 C 23.96 -12.45 C 11.79 -8.25 C 20.32 -8.94 C 19.11 -6.85 C 16.68 -8.25 C 13.02 -6.16 C 22.74 -8.94 O 21.53 -6.85 O 23.96 -11.04 O 15.46 -6.16 C 22.74 -17.36 C 11.79 -6.85 C 21.53 -8.25 C 20.32 -4.77 C 13.02 -8.94 C 20.32 -10.35 C 22.74 -14.55 C 17.90 -6.16 C 20.32 -6.16 C 16.68 -6.85 C 22.74 -13.15 C 15.46 -8.94 C 21.53 -12.45 C 22.74 -10.35 C 14.21 -6.85 C 14.21 -8.25 C 21.53 -11.04 1 35 2 2 36 2 3 24 1 4 25 1 5 27 1 6 28 1 7 29 1 8 11 1 8 24 2 9 12 2 9 24 1 10 13 2 10 27 1 11 30 2 12 30 1 13 31 1 14 22 1 14 34 2 15 25 1 15 28 2 16 26 1 16 29 2 17 31 2 17 32 1 18 33 2 18 35 1 19 25 2 19 38 1 20 26 2 20 37 1 21 26 1 21 32 1 22 37 1 23 33 1 23 38 1 27 32 2 28 39 1 29 40 1 30 34 1 31 33 1 34 36 1 35 39 1 36 40 1 37 40 2 38 39 2', '40 45 O 15.46 -10.35 O 20.32 -13.15 O 22.74 -18.75 O 10.59 -6.16 O 21.53 -4.07 O 13.02 -10.35 O 19.11 -11.04 C:117 21.53 -16.66 C:117 23.96 -16.66 C:116 19.11 -4.07 C:122 21.53 -15.26 C:122 23.96 -15.26 C:129 17.90 -4.77 C:156 23.96 -12.45 C:100 11.79 -8.25 C:100 20.32 -8.94 C:131 19.11 -6.85 C:105 16.68 -8.25 C:95 13.02 -6.16 C:95 22.74 -8.94 O 21.53 -6.85 O 23.96 -11.04 O 15.46 -6.16 C:156 22.74 -17.36 C:163 11.79 -6.85 C:165 21.53 -8.25 C:149 20.32 -4.77 C:163 13.02 -8.94 C:164 20.32 -10.35 C:127 22.74 -14.55 C:129 17.90 -6.16 C:145 20.32 -6.16 C:165 16.68 -6.85 C:122 22.74 -13.15 C:183 15.46 -8.94 C:181 21.53 -12.45 C:159 22.74 -10.35 C:159 14.21 -6.85 C:105 14.21 -8.25 C:106 21.53 -11.04 1 35 2 2 36 2 3 24 1 4 25 1 5 27 1 6 28 1 7 29 1 8 11 1 8 24 2 9 12 2 9 24 1 10 13 2 10 27 1 11 30 2 12 30 1 13 31 1 14 22 1 14 34 2 15 25 1 15 28 2 16 26 1 16 29 2 17 31 2 17 32 1 18 33 2 18 35 1 19 25 2 19 38 1 20 26 2 20 37 1 21 26 1 21 32 1 22 37 1 23 33 1 23 38 1 27 32 2 28 39 1 29 40 1 30 34 1 31 33 1 34 36 1 35 39 1 36 40 1 37 40 2 38 39 2', 'C30H18O10', 538.315, 'A', 'np06_1206_1', 4486, '', '', '1', 47, NULL, NULL),
(17833, 'Lophirone M', '', 'Flavonoids', 'Flavonoids', 'Flavones', 'O=[C:4]6[c:10]1[c:5](O)[cH:6][c:7](O)[cH:8][c:9]1O[C@H:2]([c:101]5[cH:106][cH:105][c:104](O)[c:103]([c:207]4[cH:206][c:205](O)[c:210]3[c:204](=O)[cH:203][c:202]([c:301]2[cH:302][cH:303][c:304](O)[cH:305][cH:306]2)o[c:209]3[cH:208]4)[cH:102]5)[C@H:3]6O', 'O=C6c1c(O)cc(O)cc1O[C@H](c5ccc(O)c(c4cc(O)c3c(=O)cc(c2ccc(O)cc2)oc3c4)c5)[C@H]6O', 'O=[C:198]6[c:103]1[c:168](O)[cH:97][c:164](O)[cH:96][c:165]1O[C@H:83]([c:130]5[cH:128][cH:117][c:162](O)[c:124]([c:128]4[cH:110][c:165](O)[c:107]3[c:183](=O)[cH:104][c:165]([c:124]2[cH:130][cH:116][c:159](O)[cH:116][cH:130]2)o[c:159]3[cH:108]4)[cH:131]5)[C@H:86]6O', '40 45 O 11.79 -14.58 O 21.50 -14.58 O 27.52 -8.26 O 6.93 -10.38 O 17.83 -8.29 O 9.36 -14.58 O 19.05 -14.58 O 14.19 -13.17 C:303 25.09 -8.26 C:305 26.31 -10.35 C:105 15.41 -8.29 C:302 23.88 -8.96 C:306 25.09 -11.08 C:106 14.19 -8.99 C:6 8.13 -12.48 C:8 9.36 -10.38 C:206 17.83 -12.48 C:102 15.41 -11.08 C:203 22.67 -12.45 C:208 19.05 -10.38 O 11.79 -10.38 O 21.50 -10.35 C:4 11.79 -13.17 C:304 26.31 -8.96 C:7 8.13 -11.08 C:104 16.61 -8.99 C:5 9.36 -13.17 C:205 19.05 -13.17 C:301 23.88 -10.35 C:207 17.83 -11.08 C:9 10.56 -11.08 C:101 14.19 -10.38 C:202 22.67 -11.08 C:103 16.61 -10.38 C:10 10.56 -12.48 C:204 21.50 -13.17 C:209 20.26 -11.08 C:210 20.26 -12.48 C:3 13.00 -12.48 C:2 13.00 -11.08 1 23 2 2 36 2 3 24 1 4 25 1 5 26 1 6 27 1 7 28 1 39 8 -1 9 12 2 9 24 1 10 13 1 10 24 2 11 14 2 11 26 1 12 29 1 13 29 2 14 32 1 15 25 1 15 27 2 16 25 2 16 31 1 17 28 2 17 30 1 18 32 2 18 34 1 19 33 2 19 36 1 20 30 2 20 37 1 21 31 1 21 40 1 22 33 1 22 37 1 23 35 1 23 39 1 26 34 2 27 35 1 28 38 1 29 33 1 30 34 1 31 35 2 40 32 -2 36 38 1 37 38 2 39 40 1', '40 45 O 11.79 -14.58 O 21.50 -14.58 O 27.52 -8.26 O 6.93 -10.38 O 17.83 -8.29 O 9.36 -14.58 O 19.05 -14.58 O 14.19 -13.17 C 25.09 -8.26 C 26.31 -10.35 C 15.41 -8.29 C 23.88 -8.96 C 25.09 -11.08 C 14.19 -8.99 C 8.13 -12.48 C 9.36 -10.38 C 17.83 -12.48 C 15.41 -11.08 C 22.67 -12.45 C 19.05 -10.38 O 11.79 -10.38 O 21.50 -10.35 C 11.79 -13.17 C 26.31 -8.96 C 8.13 -11.08 C 16.61 -8.99 C 9.36 -13.17 C 19.05 -13.17 C 23.88 -10.35 C 17.83 -11.08 C 10.56 -11.08 C 14.19 -10.38 C 22.67 -11.08 C 16.61 -10.38 C 10.56 -12.48 C 21.50 -13.17 C 20.26 -11.08 C 20.26 -12.48 C 13.00 -12.48 C 13.00 -11.08 1 23 2 2 36 2 3 24 1 4 25 1 5 26 1 6 27 1 7 28 1 39 8 -1 9 12 2 9 24 1 10 13 1 10 24 2 11 14 2 11 26 1 12 29 1 13 29 2 14 32 1 15 25 1 15 27 2 16 25 2 16 31 1 17 28 2 17 30 1 18 32 2 18 34 1 19 33 2 19 36 1 20 30 2 20 37 1 21 31 1 21 40 1 22 33 1 22 37 1 23 35 1 23 39 1 26 34 2 27 35 1 28 38 1 29 33 1 30 34 1 31 35 2 40 32 -2 36 38 1 37 38 2 39 40 1', '40 45 O 11.79 -14.58 O 21.50 -14.58 O 27.52 -8.26 O 6.93 -10.38 O 17.83 -8.29 O 9.36 -14.58 O 19.05 -14.58 O 14.19 -13.17 C:116 25.09 -8.26 C:116 26.31 -10.35 C:117 15.41 -8.29 C:130 23.88 -8.96 C:130 25.09 -11.08 C:128 14.19 -8.99 C:97 8.13 -12.48 C:96 9.36 -10.38 C:110 17.83 -12.48 C:131 15.41 -11.08 C:104 22.67 -12.45 C:108 19.05 -10.38 O 11.79 -10.38 O 21.50 -10.35 C:198 11.79 -13.17 C:159 26.31 -8.96 C:164 8.13 -11.08 C:162 16.61 -8.99 C:168 9.36 -13.17 C:165 19.05 -13.17 C:124 23.88 -10.35 C:128 17.83 -11.08 C:165 10.56 -11.08 C:130 14.19 -10.38 C:165 22.67 -11.08 C:124 16.61 -10.38 C:103 10.56 -12.48 C:183 21.50 -13.17 C:159 20.26 -11.08 C:107 20.26 -12.48 C:86 13.00 -12.48 C:83 13.00 -11.08 1 23 2 2 36 2 3 24 1 4 25 1 5 26 1 6 27 1 7 28 1 39 8 -1 9 12 2 9 24 1 10 13 1 10 24 2 11 14 2 11 26 1 12 29 1 13 29 2 14 32 1 15 25 1 15 27 2 16 25 2 16 31 1 17 28 2 17 30 1 18 32 2 18 34 1 19 33 2 19 36 1 20 30 2 20 37 1 21 31 1 21 40 1 22 33 1 22 37 1 23 35 1 23 39 1 26 34 2 27 35 1 28 38 1 29 33 1 30 34 1 31 35 2 40 32 -2 36 38 1 37 38 2 39 40 1', 'C30H20O10', 540.315, 'A', 'np06_1206_2', 4486, '', '', '1', 47, NULL, NULL),
(17834, 'Sophoraflavanone K', '', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH2:209]=[C:208]([CH3:210])[CH:202]([CH2:203][CH:204]=[C:205]([CH3:206])[CH3:207])[CH2:201][c:8]2[c:7](O)[cH:6][c:5](O)[c:10]3[C:4](=O)[CH2:3][CH:2]([c:101]1[cH:106][c:105](O[CH3:105001])[c:104](O)[cH:103][c:102]1O)O[c:9]23', 'C=C(C)C(CC=C(C)C)Cc2c(O)cc(O)c3C(=O)CC(c1cc(OC)c(O)cc1O)Oc23', '[CH2:111]=[C:148]([CH3:18])[CH:47]([CH2:32][CH:124]=[C:131]([CH3:17])[CH3:25])[CH2:27][c:102]2[c:167](O)[cH:95][c:162](O)[c:108]3[C:197](=O)[CH2:42][CH:75]([c:116]1[cH:112][c:141](O[CH3:57])[c:148](O)[cH:104][c:148]1O)O[c:162]23', '33 35 C:209 11.16 -10.41 C:105001 22.08 -8.31 C:206 13.65 -6.22 C:207 11.24 -6.17 C:210 12.36 -12.52 O 17.23 -16.72 O 23.29 -10.41 O 20.87 -14.62 O 12.19 -13.21 O 14.82 -16.72 C:204 12.41 -8.31 C:103 22.08 -12.52 C:6 13.59 -14.62 C:106 19.66 -11.12 C:203 13.59 -9.03 C:3 18.45 -14.62 C:201 14.82 -11.13 O 20.87 -9.03 O 17.23 -12.52 C:205 12.41 -6.90 C:208 12.36 -11.12 C:4 17.23 -15.32 C:104 22.08 -11.12 C:102 20.87 -13.21 C:7 13.59 -13.21 C:5 14.82 -15.32 C:105 20.87 -10.41 C:101 19.66 -12.52 C:8 14.82 -12.52 C:9 16.02 -13.21 C:10 16.02 -14.62 C:202 13.59 -10.43 C:2 18.45 -13.21 1 21 2 2 18 1 3 20 1 4 20 1 5 21 1 6 22 2 7 23 1 8 24 1 9 25 1 10 26 1 11 15 1 11 20 2 12 23 2 12 24 1 13 25 1 13 26 2 14 27 2 14 28 1 15 32 1 16 22 1 16 33 1 17 29 1 17 32 1 18 27 1 19 30 1 19 33 1 21 32 1 22 31 1 23 27 1 24 28 2 25 29 2 26 31 1 28 33 1 29 30 1 30 31 2', '33 35 C 11.16 -10.41 C 22.08 -8.31 C 13.65 -6.22 C 11.24 -6.17 C 12.36 -12.52 O 17.23 -16.72 O 23.29 -10.41 O 20.87 -14.62 O 12.19 -13.21 O 14.82 -16.72 C 12.41 -8.31 C 22.08 -12.52 C 13.59 -14.62 C 19.66 -11.12 C 13.59 -9.03 C 18.45 -14.62 C 14.82 -11.13 O 20.87 -9.03 O 17.23 -12.52 C 12.41 -6.90 C 12.36 -11.12 C 17.23 -15.32 C 22.08 -11.12 C 20.87 -13.21 C 13.59 -13.21 C 14.82 -15.32 C 20.87 -10.41 C 19.66 -12.52 C 14.82 -12.52 C 16.02 -13.21 C 16.02 -14.62 C 13.59 -10.43 C 18.45 -13.21 1 21 2 2 18 1 3 20 1 4 20 1 5 21 1 6 22 2 7 23 1 8 24 1 9 25 1 10 26 1 11 15 1 11 20 2 12 23 2 12 24 1 13 25 1 13 26 2 14 27 2 14 28 1 15 32 1 16 22 1 16 33 1 17 29 1 17 32 1 18 27 1 19 30 1 19 33 1 21 32 1 22 31 1 23 27 1 24 28 2 25 29 2 26 31 1 28 33 1 29 30 1 30 31 2', '33 35 C:111 11.16 -10.41 C:57 22.08 -8.31 C:17 13.65 -6.22 C:25 11.24 -6.17 C:18 12.36 -12.52 O 17.23 -16.72 O 23.29 -10.41 O 20.87 -14.62 O 12.19 -13.21 O 14.82 -16.72 C:124 12.41 -8.31 C:104 22.08 -12.52 C:95 13.59 -14.62 C:112 19.66 -11.12 C:32 13.59 -9.03 C:42 18.45 -14.62 C:27 14.82 -11.13 O 20.87 -9.03 O 17.23 -12.52 C:131 12.41 -6.90 C:148 12.36 -11.12 C:197 17.23 -15.32 C:148 22.08 -11.12 C:148 20.87 -13.21 C:167 13.59 -13.21 C:162 14.82 -15.32 C:141 20.87 -10.41 C:116 19.66 -12.52 C:102 14.82 -12.52 C:162 16.02 -13.21 C:108 16.02 -14.62 C:47 13.59 -10.43 C:75 18.45 -13.21 1 21 2 2 18 1 3 20 1 4 20 1 5 21 1 6 22 2 7 23 1 8 24 1 9 25 1 10 26 1 11 15 1 11 20 2 12 23 2 12 24 1 13 25 1 13 26 2 14 27 2 14 28 1 15 32 1 16 22 1 16 33 1 17 29 1 17 32 1 18 27 1 19 30 1 19 33 1 21 32 1 22 31 1 23 27 1 24 28 2 25 29 2 26 31 1 28 33 1 29 30 1 30 31 2', 'C26H30O7', 454.274, 'A', 'np06_1237_1', 4487, '', '', '1', 47, NULL, NULL),
(17835, 'Sophoraflavanone L', '', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH3:7301][C:7003]([CH3:7004])=[CH:7002][CH2:7001]O[c:7]3[cH:6][c:5](O)[c:10]2[C:4](=O)[CH2:3][CH:2]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][c:102]1O)O[c:9]2[c:8]3[CH2:201][CH:202]=[C:203]([CH3:205])[CH3:204]', 'CC(C)=CCOc3cc(O)c2C(=O)CC(c1ccc(O)cc1O)Oc2c3CC=C(C)C', '[CH3:26][C:139]([CH3:18])=[CH:120][CH2:66]O[c:166]3[cH:94][c:164](O)[c:103]2[C:198](=O)[CH2:43][CH:75]([c:118]1[cH:129][cH:103][c:159](O)[cH:108][c:156]1O)O[c:160]2[c:109]3[CH2:22][CH:124]=[C:131]([CH3:26])[CH3:18]', '31 33 C:7301 9.37 -11.38 C:7004 10.57 -13.48 C:205 14.23 -7.21 C:204 16.67 -7.21 O 19.08 -15.60 O 25.12 -9.29 O 22.70 -13.48 O 16.67 -15.60 C:7002 11.79 -11.38 C:202 15.44 -9.31 C:105 22.70 -9.29 C:106 21.50 -10.01 C:103 23.91 -11.38 C:6 15.44 -13.48 C:7001 13.00 -12.08 C:201 16.67 -10.01 C:3 20.30 -13.48 O 14.23 -11.38 O 19.08 -11.38 C:7003 10.57 -12.08 C:203 15.44 -7.91 C:4 19.08 -14.20 C:104 23.91 -10.01 C:102 22.70 -12.08 C:5 16.67 -14.20 C:7 15.44 -12.08 C:8 16.67 -11.38 C:101 21.50 -11.38 C:9 17.87 -12.08 C:10 17.87 -13.48 C:2 20.30 -12.08 1 20 1 2 20 1 3 21 1 4 21 1 5 22 2 6 23 1 7 24 1 8 25 1 9 15 1 9 20 2 10 16 1 10 21 2 11 12 2 11 23 1 12 28 1 13 23 2 13 24 1 14 25 2 14 26 1 15 18 1 16 27 1 17 22 1 17 31 1 18 26 1 19 29 1 19 31 1 22 30 1 24 28 2 25 30 1 26 27 2 27 29 1 28 31 1 29 30 2', '31 33 C 9.37 -11.38 C 10.57 -13.48 C 14.23 -7.21 C 16.67 -7.21 O 19.08 -15.60 O 25.12 -9.29 O 22.70 -13.48 O 16.67 -15.60 C 11.79 -11.38 C 15.44 -9.31 C 22.70 -9.29 C 21.50 -10.01 C 23.91 -11.38 C 15.44 -13.48 C 13.00 -12.08 C 16.67 -10.01 C 20.30 -13.48 O 14.23 -11.38 O 19.08 -11.38 C 10.57 -12.08 C 15.44 -7.91 C 19.08 -14.20 C 23.91 -10.01 C 22.70 -12.08 C 16.67 -14.20 C 15.44 -12.08 C 16.67 -11.38 C 21.50 -11.38 C 17.87 -12.08 C 17.87 -13.48 C 20.30 -12.08 1 20 1 2 20 1 3 21 1 4 21 1 5 22 2 6 23 1 7 24 1 8 25 1 9 15 1 9 20 2 10 16 1 10 21 2 11 12 2 11 23 1 12 28 1 13 23 2 13 24 1 14 25 2 14 26 1 15 18 1 16 27 1 17 22 1 17 31 1 18 26 1 19 29 1 19 31 1 22 30 1 24 28 2 25 30 1 26 27 2 27 29 1 28 31 1 29 30 2', '31 33 C:26 9.37 -11.38 C:18 10.57 -13.48 C:26 14.23 -7.21 C:18 16.67 -7.21 O 19.08 -15.60 O 25.12 -9.29 O 22.70 -13.48 O 16.67 -15.60 C:120 11.79 -11.38 C:124 15.44 -9.31 C:103 22.70 -9.29 C:129 21.50 -10.01 C:108 23.91 -11.38 C:94 15.44 -13.48 C:66 13.00 -12.08 C:22 16.67 -10.01 C:43 20.30 -13.48 O 14.23 -11.38 O 19.08 -11.38 C:139 10.57 -12.08 C:131 15.44 -7.91 C:198 19.08 -14.20 C:159 23.91 -10.01 C:156 22.70 -12.08 C:164 16.67 -14.20 C:166 15.44 -12.08 C:109 16.67 -11.38 C:118 21.50 -11.38 C:160 17.87 -12.08 C:103 17.87 -13.48 C:75 20.30 -12.08 1 20 1 2 20 1 3 21 1 4 21 1 5 22 2 6 23 1 7 24 1 8 25 1 9 15 1 9 20 2 10 16 1 10 21 2 11 12 2 11 23 1 12 28 1 13 23 2 13 24 1 14 25 2 14 26 1 15 18 1 16 27 1 17 22 1 17 31 1 18 26 1 19 29 1 19 31 1 22 30 1 24 28 2 25 30 1 26 27 2 27 29 1 28 31 1 29 30 2', 'C25H28O6', 424.264, 'A', 'np06_1237_2', 4487, '', '', '1', 47, NULL, NULL),
(17836, '8-Lavandulylkaempferol', '', 'Flavonoids', 'Flavonoids', 'Flavonols', '[CH2:209]=[C:208]([CH3:210])[CH:202]([CH2:203][CH:204]=[C:205]([CH3:207])[CH3:206])[CH2:201][c:8]2[c:7](O)[cH:6][c:5](O)[c:10]3[c:4](=O)[c:3](O)[c:2]([c:101]1[cH:106][cH:105][c:104](O)[cH:103][cH:102]1)o[c:9]23', 'C=C(C)C(CC=C(C)C)Cc2c(O)cc(O)c3c(=O)c(O)c(c1ccc(O)cc1)oc23', '[CH2:112]=[C:149]([CH3:19])[CH:48]([CH2:32][CH:124]=[C:132]([CH3:26])[CH3:18])[CH2:28][c:107]2[c:163](O)[cH:99][c:160](O)[c:104]3[c:177](=O)[c:137](O)[c:147]([c:124]1[cH:130][cH:116][c:160](O)[cH:116][cH:130]1)o[c:155]23', '31 33 C:209 11.21 -10.40 C:207 11.29 -6.17 C:206 13.70 -6.22 C:210 12.41 -12.51 O 17.28 -16.71 O 23.33 -10.40 O 12.24 -13.20 O 14.87 -16.71 O 19.71 -15.31 C:204 12.46 -8.31 C:105 20.92 -10.40 C:103 22.13 -12.51 C:106 19.71 -11.11 C:102 20.92 -13.20 C:6 13.64 -14.61 C:203 13.64 -9.03 C:201 14.87 -11.11 O 17.28 -12.51 C:205 12.46 -6.90 C:208 12.41 -11.11 C:104 22.13 -11.11 C:7 13.64 -13.20 C:5 14.87 -15.31 C:101 19.71 -12.51 C:3 18.50 -14.61 C:2 18.50 -13.20 C:8 14.87 -12.51 C:4 17.28 -15.31 C:9 16.07 -13.20 C:10 16.07 -14.61 C:202 13.64 -10.40 1 20 2 2 19 1 3 19 1 4 20 1 5 28 2 6 21 1 7 22 1 8 23 1 9 25 1 10 16 1 10 19 2 11 13 2 11 21 1 12 14 1 12 21 2 13 24 1 14 24 2 15 22 1 15 23 2 16 31 1 17 27 1 17 31 1 18 26 1 18 29 1 20 31 1 22 27 2 23 30 1 24 26 1 25 26 2 25 28 1 27 29 1 28 30 1 29 30 2', '31 33 C 11.21 -10.40 C 11.29 -6.17 C 13.70 -6.22 C 12.41 -12.51 O 17.28 -16.71 O 23.33 -10.40 O 12.24 -13.20 O 14.87 -16.71 O 19.71 -15.31 C 12.46 -8.31 C 20.92 -10.40 C 22.13 -12.51 C 19.71 -11.11 C 20.92 -13.20 C 13.64 -14.61 C 13.64 -9.03 C 14.87 -11.11 O 17.28 -12.51 C 12.46 -6.90 C 12.41 -11.11 C 22.13 -11.11 C 13.64 -13.20 C 14.87 -15.31 C 19.71 -12.51 C 18.50 -14.61 C 18.50 -13.20 C 14.87 -12.51 C 17.28 -15.31 C 16.07 -13.20 C 16.07 -14.61 C 13.64 -10.40 1 20 2 2 19 1 3 19 1 4 20 1 5 28 2 6 21 1 7 22 1 8 23 1 9 25 1 10 16 1 10 19 2 11 13 2 11 21 1 12 14 1 12 21 2 13 24 1 14 24 2 15 22 1 15 23 2 16 31 1 17 27 1 17 31 1 18 26 1 18 29 1 20 31 1 22 27 2 23 30 1 24 26 1 25 26 2 25 28 1 27 29 1 28 30 1 29 30 2', '31 33 C:112 11.21 -10.40 C:26 11.29 -6.17 C:18 13.70 -6.22 C:19 12.41 -12.51 O 17.28 -16.71 O 23.33 -10.40 O 12.24 -13.20 O 14.87 -16.71 O 19.71 -15.31 C:124 12.46 -8.31 C:116 20.92 -10.40 C:116 22.13 -12.51 C:130 19.71 -11.11 C:130 20.92 -13.20 C:99 13.64 -14.61 C:32 13.64 -9.03 C:28 14.87 -11.11 O 17.28 -12.51 C:132 12.46 -6.90 C:149 12.41 -11.11 C:160 22.13 -11.11 C:163 13.64 -13.20 C:160 14.87 -15.31 C:124 19.71 -12.51 C:137 18.50 -14.61 C:147 18.50 -13.20 C:107 14.87 -12.51 C:177 17.28 -15.31 C:155 16.07 -13.20 C:104 16.07 -14.61 C:48 13.64 -10.40 1 20 2 2 19 1 3 19 1 4 20 1 5 28 2 6 21 1 7 22 1 8 23 1 9 25 1 10 16 1 10 19 2 11 13 2 11 21 1 12 14 1 12 21 2 13 24 1 14 24 2 15 22 1 15 23 2 16 31 1 17 27 1 17 31 1 18 26 1 18 29 1 20 31 1 22 27 2 23 30 1 24 26 1 25 26 2 25 28 1 27 29 1 28 30 1 29 30 2', 'C25H26O6', 422.264, 'A', 'np06_1237_3', 4487, '', '', '1', 47, NULL, NULL),
(17837, 'Cyclokuraridin', '', 'Flavonoids', 'Chalconoids', '', '[CH3:106001]O[c:106]2[cH:105][c:104]1O[C:202]([CH3:206])([CH3:205])[CH:203]([CH2:301][CH:302]=[C:303]([CH3:305])[CH3:304])[CH2:204][c:103]1[c:102](O)[c:101]2[C:192](=O)[CH:91]=[CH:92][c:1]3[cH:6][cH:5][c:4](O)[cH:3][c:2]3O', 'COc2cc1OC(C)(C)C(CC=C(C)C)Cc1c(O)c2C(=O)C=Cc3ccc(O)cc3O', '[CH3:56]O[c:162]2[cH:92][c:161]1O[C:80]([CH3:21])([CH3:28])[CH:42]([CH2:31][CH:124]=[C:133]([CH3:26])[CH3:18])[CH2:22][c:103]1[c:166](O)[c:106]2[C:194](=O)[CH:125]=[CH:139][c:116]3[cH:131][cH:109][c:162](O)[cH:104][c:160]3O', '32 34 C:106001 19.68 -8.96 C:305 8.77 -12.46 C:304 9.98 -14.56 C:206 13.24 -9.71 C:205 12.26 -11.43 O 19.68 -14.56 O 25.74 -8.26 O 23.27 -12.46 O 17.24 -14.56 C:91 20.88 -12.46 C:92 20.88 -11.06 C:302 11.19 -12.46 C:5 23.27 -8.26 C:6 22.09 -8.96 C:3 24.52 -10.36 C:105 17.24 -10.36 C:301 12.40 -13.16 C:204 14.82 -13.16 O 19.68 -10.36 O 14.82 -10.36 C:303 9.98 -13.16 C:192 19.68 -13.16 C:4 24.52 -8.96 C:2 23.27 -11.06 C:1 22.09 -10.36 C:102 17.24 -13.16 C:104 16.03 -11.06 C:106 18.45 -11.06 C:103 16.03 -12.46 C:101 18.45 -12.46 C:203 13.61 -12.46 C:202 13.61 -11.06 1 19 1 2 21 1 3 21 1 4 32 1 5 32 1 6 22 2 7 23 1 8 24 1 9 26 1 10 11 2 10 22 1 11 25 1 12 17 1 12 21 2 13 14 2 13 23 1 14 25 1 15 23 2 15 24 1 16 27 1 16 28 2 17 31 1 18 29 1 18 31 1 19 28 1 20 27 1 20 32 1 22 30 1 24 25 2 26 29 1 26 30 2 27 29 2 28 30 1 31 32 1', '32 34 C 19.68 -8.96 C 8.77 -12.46 C 9.98 -14.56 C 13.24 -9.71 C 12.26 -11.43 O 19.68 -14.56 O 25.74 -8.26 O 23.27 -12.46 O 17.24 -14.56 C 20.88 -12.46 C 20.88 -11.06 C 11.19 -12.46 C 23.27 -8.26 C 22.09 -8.96 C 24.52 -10.36 C 17.24 -10.36 C 12.40 -13.16 C 14.82 -13.16 O 19.68 -10.36 O 14.82 -10.36 C 9.98 -13.16 C 19.68 -13.16 C 24.52 -8.96 C 23.27 -11.06 C 22.09 -10.36 C 17.24 -13.16 C 16.03 -11.06 C 18.45 -11.06 C 16.03 -12.46 C 18.45 -12.46 C 13.61 -12.46 C 13.61 -11.06 1 19 1 2 21 1 3 21 1 4 32 1 5 32 1 6 22 2 7 23 1 8 24 1 9 26 1 10 11 2 10 22 1 11 25 1 12 17 1 12 21 2 13 14 2 13 23 1 14 25 1 15 23 2 15 24 1 16 27 1 16 28 2 17 31 1 18 29 1 18 31 1 19 28 1 20 27 1 20 32 1 22 30 1 24 25 2 26 29 1 26 30 2 27 29 2 28 30 1 31 32 1', '32 34 C:56 19.68 -8.96 C:26 8.77 -12.46 C:18 9.98 -14.56 C:21 13.24 -9.71 C:28 12.26 -11.43 O 19.68 -14.56 O 25.74 -8.26 O 23.27 -12.46 O 17.24 -14.56 C:125 20.88 -12.46 C:139 20.88 -11.06 C:124 11.19 -12.46 C:109 23.27 -8.26 C:131 22.09 -8.96 C:104 24.52 -10.36 C:92 17.24 -10.36 C:31 12.40 -13.16 C:22 14.82 -13.16 O 19.68 -10.36 O 14.82 -10.36 C:133 9.98 -13.16 C:194 19.68 -13.16 C:162 24.52 -8.96 C:160 23.27 -11.06 C:116 22.09 -10.36 C:166 17.24 -13.16 C:161 16.03 -11.06 C:162 18.45 -11.06 C:103 16.03 -12.46 C:106 18.45 -12.46 C:42 13.61 -12.46 C:80 13.61 -11.06 1 19 1 2 21 1 3 21 1 4 32 1 5 32 1 6 22 2 7 23 1 8 24 1 9 26 1 10 11 2 10 22 1 11 25 1 12 17 1 12 21 2 13 14 2 13 23 1 14 25 1 15 23 2 15 24 1 16 27 1 16 28 2 17 31 1 18 29 1 18 31 1 19 28 1 20 27 1 20 32 1 22 30 1 24 25 2 26 29 1 26 30 2 27 29 2 28 30 1 31 32 1', 'C26H30O6', 438.275, 'A', 'np06_1237_4', 4487, '', '', '1', 47, NULL, NULL),
(17838, '', '2-(2,4-Dihydroxy-5-prenylphenyl)-5,6-methylenedioxybenzofuran', 'Aromatics', 'Stilbenes', 'Benzofuranoids', '[CH3:205][C:203]([CH3:204])=[CH:202][CH2:201][c:105]4[cH:106][c:101]([c:92]3[cH:91][c:1]2[cH:2][c:3]1O[CH2:3001]O[c:4]1[cH:5][c:6]2o3)[c:102](O)[cH:103][c:104]4O', 'CC(C)=CCc4cc(c3cc2cc1OCOc1cc2o3)c(O)cc4O', '[CH3:26][C:132]([CH3:18])=[CH:124][CH2:29][c:121]4[cH:128][c:111]([c:154]3[cH:105][c:124]2[cH:94][c:145]1O[CH2:102]O[c:146]1[cH:100][c:149]2o3)[c:154](O)[cH:104][c:156]4O', '25 28 C:205 21.33 -15.65 C:204 23.42 -14.43 O 23.42 -9.61 O 19.19 -7.16 C:202 21.33 -13.23 C:103 21.33 -8.37 C:106 19.89 -10.80 C:2 14.47 -8.18 C:91 17.00 -8.47 C:5 14.47 -10.99 C:201 22.02 -12.01 C:3001 11.10 -9.61 O 11.92 -8.47 O 11.92 -10.73 O 17.00 -10.73 C:203 22.02 -14.43 C:104 22.02 -9.61 C:102 19.89 -8.37 C:105 21.33 -10.80 C:3 13.25 -8.90 C:4 13.25 -10.30 C:92 17.81 -9.61 C:101 19.19 -9.61 C:1 15.67 -8.90 C:6 15.67 -10.30 1 16 1 2 16 1 3 17 1 4 18 1 5 11 1 5 16 2 6 17 2 6 18 1 7 19 2 7 23 1 8 20 2 8 24 1 9 22 2 9 24 1 10 21 2 10 25 1 11 19 1 12 13 1 12 14 1 13 20 1 14 21 1 15 22 1 15 25 1 17 19 1 18 23 2 20 21 1 22 23 1 24 25 2', '25 28 C 21.33 -15.65 C 23.42 -14.43 O 23.42 -9.61 O 19.19 -7.16 C 21.33 -13.23 C 21.33 -8.37 C 19.89 -10.80 C 14.47 -8.18 C 17.00 -8.47 C 14.47 -10.99 C 22.02 -12.01 C 11.10 -9.61 O 11.92 -8.47 O 11.92 -10.73 O 17.00 -10.73 C 22.02 -14.43 C 22.02 -9.61 C 19.89 -8.37 C 21.33 -10.80 C 13.25 -8.90 C 13.25 -10.30 C 17.81 -9.61 C 19.19 -9.61 C 15.67 -8.90 C 15.67 -10.30 1 16 1 2 16 1 3 17 1 4 18 1 5 11 1 5 16 2 6 17 2 6 18 1 7 19 2 7 23 1 8 20 2 8 24 1 9 22 2 9 24 1 10 21 2 10 25 1 11 19 1 12 13 1 12 14 1 13 20 1 14 21 1 15 22 1 15 25 1 17 19 1 18 23 2 20 21 1 22 23 1 24 25 2', '25 28 C:26 21.33 -15.65 C:18 23.42 -14.43 O 23.42 -9.61 O 19.19 -7.16 C:124 21.33 -13.23 C:104 21.33 -8.37 C:128 19.89 -10.80 C:94 14.47 -8.18 C:105 17.00 -8.47 C:100 14.47 -10.99 C:29 22.02 -12.01 C:102 11.10 -9.61 O 11.92 -8.47 O 11.92 -10.73 O 17.00 -10.73 C:132 22.02 -14.43 C:156 22.02 -9.61 C:154 19.89 -8.37 C:121 21.33 -10.80 C:145 13.25 -8.90 C:146 13.25 -10.30 C:154 17.81 -9.61 C:111 19.19 -9.61 C:124 15.67 -8.90 C:149 15.67 -10.30 1 16 1 2 16 1 3 17 1 4 18 1 5 11 1 5 16 2 6 17 2 6 18 1 7 19 2 7 23 1 8 20 2 8 24 1 9 22 2 9 24 1 10 21 2 10 25 1 11 19 1 12 13 1 12 14 1 13 20 1 14 21 1 15 22 1 15 25 1 17 19 1 18 23 2 20 21 1 22 23 1 24 25 2', 'C20H18O5', 338.211, 'A', 'np06_1237_5', 4487, '', '', '1', 47, NULL, NULL),
(17839, 'Sophoradione', '', 'Aromatics', 'Stilbenes', 'Stilbenes', '[CH2:209]=[C:208]([CH3:210])[CH:202]([CH2:203][CH:204]=[C:205]([CH3:207])[CH3:206])[CH2:201][c:3]2[c:4](O)[cH:5][c:6](O[CH3:6001])[c:1]([C:91](=O)[C:92](=O)[c:101]1[cH:106][cH:105][c:104](O)[cH:103][c:102]1O)[c:2]2O', 'C=C(C)C(CC=C(C)C)Cc2c(O)cc(OC)c(C(=O)C(=O)c1ccc(O)cc1O)c2O', '[CH2:111]=[C:149]([CH3:19])[CH:48]([CH2:32][CH:124]=[C:132]([CH3:26])[CH3:18])[CH2:27][c:109]2[c:167](O)[cH:92][c:162](O[CH3:56])[c:103]([C:195](=O)[C:195](=O)[c:111]1[cH:134][cH:110][c:166](O)[cH:104][c:166]1O)[c:166]2O', '32 33 C:209 12.39 -10.68 C:6001 13.60 -5.82 C:207 11.13 -16.97 C:206 13.56 -17.03 C:210 11.18 -12.77 O 18.45 -10.02 O 17.26 -6.51 O 23.35 -5.82 O 18.45 -5.82 O 12.20 -10.02 O 17.26 -10.68 C:204 12.39 -14.90 C:105 22.10 -7.90 C:106 20.89 -8.60 C:103 20.89 -5.82 C:5 13.60 -8.60 C:203 13.60 -14.19 C:201 14.80 -12.08 O 14.80 -6.51 C:205 12.36 -16.30 C:208 12.39 -12.08 C:92 18.45 -8.60 C:91 17.26 -7.90 C:104 22.10 -6.51 C:102 19.68 -6.51 C:4 13.60 -10.01 C:2 16.01 -10.02 C:6 14.80 -7.90 C:101 19.68 -7.90 C:3 14.80 -10.68 C:1 16.01 -8.60 C:202 13.60 -12.77 1 21 2 2 19 1 3 20 1 4 20 1 5 21 1 6 22 2 7 23 2 8 24 1 9 25 1 10 26 1 11 27 1 12 17 1 12 20 2 13 14 1 13 24 2 14 29 2 15 24 1 15 25 2 16 26 2 16 28 1 17 32 1 18 30 1 18 32 1 19 28 1 21 32 1 22 23 1 22 29 1 23 31 1 25 29 1 26 30 1 27 30 2 27 31 1 28 31 2', '32 33 C 12.39 -10.68 C 13.60 -5.82 C 11.13 -16.97 C 13.56 -17.03 C 11.18 -12.77 O 18.45 -10.02 O 17.26 -6.51 O 23.35 -5.82 O 18.45 -5.82 O 12.20 -10.02 O 17.26 -10.68 C 12.39 -14.90 C 22.10 -7.90 C 20.89 -8.60 C 20.89 -5.82 C 13.60 -8.60 C 13.60 -14.19 C 14.80 -12.08 O 14.80 -6.51 C 12.36 -16.30 C 12.39 -12.08 C 18.45 -8.60 C 17.26 -7.90 C 22.10 -6.51 C 19.68 -6.51 C 13.60 -10.01 C 16.01 -10.02 C 14.80 -7.90 C 19.68 -7.90 C 14.80 -10.68 C 16.01 -8.60 C 13.60 -12.77 1 21 2 2 19 1 3 20 1 4 20 1 5 21 1 6 22 2 7 23 2 8 24 1 9 25 1 10 26 1 11 27 1 12 17 1 12 20 2 13 14 1 13 24 2 14 29 2 15 24 1 15 25 2 16 26 2 16 28 1 17 32 1 18 30 1 18 32 1 19 28 1 21 32 1 22 23 1 22 29 1 23 31 1 25 29 1 26 30 1 27 30 2 27 31 1 28 31 2', '32 33 C:111 12.39 -10.68 C:56 13.60 -5.82 C:26 11.13 -16.97 C:18 13.56 -17.03 C:19 11.18 -12.77 O 18.45 -10.02 O 17.26 -6.51 O 23.35 -5.82 O 18.45 -5.82 O 12.20 -10.02 O 17.26 -10.68 C:124 12.39 -14.90 C:110 22.10 -7.90 C:134 20.89 -8.60 C:104 20.89 -5.82 C:92 13.60 -8.60 C:32 13.60 -14.19 C:27 14.80 -12.08 O 14.80 -6.51 C:132 12.36 -16.30 C:149 12.39 -12.08 C:195 18.45 -8.60 C:195 17.26 -7.90 C:166 22.10 -6.51 C:166 19.68 -6.51 C:167 13.60 -10.01 C:166 16.01 -10.02 C:162 14.80 -7.90 C:111 19.68 -7.90 C:109 14.80 -10.68 C:103 16.01 -8.60 C:48 13.60 -12.77 1 21 2 2 19 1 3 20 1 4 20 1 5 21 1 6 22 2 7 23 2 8 24 1 9 25 1 10 26 1 11 27 1 12 17 1 12 20 2 13 14 1 13 24 2 14 29 2 15 24 1 15 25 2 16 26 2 16 28 1 17 32 1 18 30 1 18 32 1 19 28 1 21 32 1 22 23 1 22 29 1 23 31 1 25 29 1 26 30 1 27 30 2 27 31 1 28 31 2', 'C25H28O7', 440.263, 'A', 'np06_1237_6', 4487, '', '', '1', 47, NULL, NULL),
(17840, '', 'Abyssinone-IV-4''-O-methyl ether', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH3:104001]O[c:104]3[c:103]([CH2:201][CH:202]=[C:203]([CH3:204])[CH3:205])[cH:102][c:101]([C@@H:2]2[CH2:3][C:4](=O)[c:10]1[cH:5][cH:6][c:7](O)[cH:8][c:9]1O2)[cH:106][c:105]3[CH2:301][CH:302]=[C:303]([CH3:304])[CH3:305]', 'COc3c(CC=C(C)C)cc([C@@H]2CC(=O)c1ccc(O)cc1O2)cc3CC=C(C)C', '[CH3:61]O[c:157]3[c:136]([CH2:29][CH:123]=[C:133]([CH3:18])[CH3:26])[cH:126][c:134]([C@@H:80]2[CH2:44][C:191](=O)[c:115]1[cH:130][cH:111][c:164](O)[cH:104][c:163]1O2)[cH:126][c:136]3[CH2:29][CH:123]=[C:133]([CH3:18])[CH3:26]', '30 32 C:104001 22.70 -11.08 C:204 23.94 -14.58 C:205 22.70 -16.68 C:304 19.07 -6.19 C:305 21.50 -6.19 O 15.44 -16.68 O 10.59 -12.48 C:202 21.50 -14.58 C:302 20.29 -8.29 C:6 11.80 -14.58 C:5 13.03 -15.28 C:102 19.07 -13.18 C:106 17.86 -11.08 C:8 13.03 -12.48 C:201 21.50 -13.18 C:301 19.07 -8.99 C:3 16.65 -14.58 O 21.50 -10.38 O 15.44 -12.48 C:203 22.70 -15.28 C:303 20.29 -6.89 C:4 15.44 -15.28 C:7 11.80 -13.18 C:103 20.29 -12.48 C:105 19.07 -10.38 C:101 17.86 -12.48 C:9 14.23 -13.18 C:10 14.23 -14.58 C:104 20.29 -11.08 C:2 16.65 -13.18 1 18 1 2 20 1 3 20 1 4 21 1 5 21 1 6 22 2 7 23 1 8 15 1 8 20 2 9 16 1 9 21 2 10 11 2 10 23 1 11 28 1 12 24 1 12 26 2 13 25 2 13 26 1 14 23 2 14 27 1 15 24 1 16 25 1 17 22 1 17 30 1 18 29 1 19 27 1 19 30 1 22 28 1 24 29 2 25 29 1 30 26 -2 27 28 2', '30 32 C 22.70 -11.08 C 23.94 -14.58 C 22.70 -16.68 C 19.07 -6.19 C 21.50 -6.19 O 15.44 -16.68 O 10.59 -12.48 C 21.50 -14.58 C 20.29 -8.29 C 11.80 -14.58 C 13.03 -15.28 C 19.07 -13.18 C 17.86 -11.08 C 13.03 -12.48 C 21.50 -13.18 C 19.07 -8.99 C 16.65 -14.58 O 21.50 -10.38 O 15.44 -12.48 C 22.70 -15.28 C 20.29 -6.89 C 15.44 -15.28 C 11.80 -13.18 C 20.29 -12.48 C 19.07 -10.38 C 17.86 -12.48 C 14.23 -13.18 C 14.23 -14.58 C 20.29 -11.08 C 16.65 -13.18 1 18 1 2 20 1 3 20 1 4 21 1 5 21 1 6 22 2 7 23 1 8 15 1 8 20 2 9 16 1 9 21 2 10 11 2 10 23 1 11 28 1 12 24 1 12 26 2 13 25 2 13 26 1 14 23 2 14 27 1 15 24 1 16 25 1 17 22 1 17 30 1 18 29 1 19 27 1 19 30 1 22 28 1 24 29 2 25 29 1 30 26 -2 27 28 2', '30 32 C:61 22.70 -11.08 C:18 23.94 -14.58 C:26 22.70 -16.68 C:18 19.07 -6.19 C:26 21.50 -6.19 O 15.44 -16.68 O 10.59 -12.48 C:123 21.50 -14.58 C:123 20.29 -8.29 C:111 11.80 -14.58 C:130 13.03 -15.28 C:126 19.07 -13.18 C:126 17.86 -11.08 C:104 13.03 -12.48 C:29 21.50 -13.18 C:29 19.07 -8.99 C:44 16.65 -14.58 O 21.50 -10.38 O 15.44 -12.48 C:133 22.70 -15.28 C:133 20.29 -6.89 C:191 15.44 -15.28 C:164 11.80 -13.18 C:136 20.29 -12.48 C:136 19.07 -10.38 C:134 17.86 -12.48 C:163 14.23 -13.18 C:115 14.23 -14.58 C:157 20.29 -11.08 C:80 16.65 -13.18 1 18 1 2 20 1 3 20 1 4 21 1 5 21 1 6 22 2 7 23 1 8 15 1 8 20 2 9 16 1 9 21 2 10 11 2 10 23 1 11 28 1 12 24 1 12 26 2 13 25 2 13 26 1 14 23 2 14 27 1 15 24 1 16 25 1 17 22 1 17 30 1 18 29 1 19 27 1 19 30 1 22 28 1 24 29 2 25 29 1 30 26 -2 27 28 2', 'C26H30O4', 406.276, 'C', 'np06_1572_2', 4488, '', '', '1', 47, NULL, NULL),
(17841, '', '7-Hydroxy-4''-methoxy-3''-(3-hydroxy-3-methyl-trans-but-1-enyl)-5''-(3-methylbut-2-enyl)flavanone', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH3:104001]O[c:104]3[c:103]([CH:201]=[CH:202][C:203]([CH3:204])([CH3:205])O)[cH:102][c:101]([C@@H:2]2[CH2:3][C:4](=O)[c:10]1[cH:5][cH:6][c:7](O)[cH:8][c:9]1O2)[cH:106][c:105]3[CH2:301][CH:302]=[C:303]([CH3:304])[CH3:305]', 'COc3c(C=CC(C)(C)O)cc([C@@H]2CC(=O)c1ccc(O)cc1O2)cc3CC=C(C)C', '[CH3:61]O[c:156]3[c:131]([CH:125]=[CH:135][C:83]([CH3:24])([CH3:24])O)[cH:123][c:135]([C@@H:80]2[CH2:44][C:191](=O)[c:115]1[cH:130][cH:111][c:164](O)[cH:104][c:163]1O2)[cH:127][c:136]3[CH2:28][CH:122]=[C:133]([CH3:18])[CH3:26]', '31 33 C:104001 22.66 -11.08 C:304 19.04 -6.18 C:305 21.46 -6.18 C:204 23.90 -14.58 C:205 22.66 -16.68 O 15.39 -16.68 O 10.55 -12.48 O 23.87 -15.99 C:201 21.46 -13.18 C:202 21.46 -14.58 C:302 20.25 -8.28 C:6 11.75 -14.58 C:5 12.98 -15.28 C:8 12.98 -12.48 C:102 19.04 -13.18 C:106 17.82 -11.08 C:301 19.04 -8.99 C:3 16.60 -14.58 O 21.46 -10.38 O 15.39 -12.48 C:303 20.25 -6.88 C:4 15.39 -15.28 C:7 11.75 -13.18 C:103 20.25 -12.48 C:105 19.04 -10.38 C:101 17.82 -12.48 C:9 14.18 -13.18 C:10 14.18 -14.58 C:104 20.25 -11.08 C:2 16.60 -13.18 C:203 22.66 -15.28 1 19 1 2 21 1 3 21 1 4 31 1 5 31 1 6 22 2 7 23 1 8 31 1 9 10 2 9 24 1 10 31 1 11 17 1 11 21 2 12 13 2 12 23 1 13 28 1 14 23 2 14 27 1 15 24 1 15 26 2 16 25 2 16 26 1 17 25 1 18 22 1 18 30 1 19 29 1 20 27 1 20 30 1 22 28 1 24 29 2 25 29 1 30 26 -2 27 28 2', '31 33 C 22.66 -11.08 C 19.04 -6.18 C 21.46 -6.18 C 23.90 -14.58 C 22.66 -16.68 O 15.39 -16.68 O 10.55 -12.48 O 23.87 -15.99 C 21.46 -13.18 C 21.46 -14.58 C 20.25 -8.28 C 11.75 -14.58 C 12.98 -15.28 C 12.98 -12.48 C 19.04 -13.18 C 17.82 -11.08 C 19.04 -8.99 C 16.60 -14.58 O 21.46 -10.38 O 15.39 -12.48 C 20.25 -6.88 C 15.39 -15.28 C 11.75 -13.18 C 20.25 -12.48 C 19.04 -10.38 C 17.82 -12.48 C 14.18 -13.18 C 14.18 -14.58 C 20.25 -11.08 C 16.60 -13.18 C 22.66 -15.28 1 19 1 2 21 1 3 21 1 4 31 1 5 31 1 6 22 2 7 23 1 8 31 1 9 10 2 9 24 1 10 31 1 11 17 1 11 21 2 12 13 2 12 23 1 13 28 1 14 23 2 14 27 1 15 24 1 15 26 2 16 25 2 16 26 1 17 25 1 18 22 1 18 30 1 19 29 1 20 27 1 20 30 1 22 28 1 24 29 2 25 29 1 30 26 -2 27 28 2', '31 33 C:61 22.66 -11.08 C:18 19.04 -6.18 C:26 21.46 -6.18 C:24 23.90 -14.58 C:24 22.66 -16.68 O 15.39 -16.68 O 10.55 -12.48 O 23.87 -15.99 C:125 21.46 -13.18 C:135 21.46 -14.58 C:122 20.25 -8.28 C:111 11.75 -14.58 C:130 12.98 -15.28 C:104 12.98 -12.48 C:123 19.04 -13.18 C:127 17.82 -11.08 C:28 19.04 -8.99 C:44 16.60 -14.58 O 21.46 -10.38 O 15.39 -12.48 C:133 20.25 -6.88 C:191 15.39 -15.28 C:164 11.75 -13.18 C:131 20.25 -12.48 C:136 19.04 -10.38 C:135 17.82 -12.48 C:163 14.18 -13.18 C:115 14.18 -14.58 C:156 20.25 -11.08 C:80 16.60 -13.18 C:83 22.66 -15.28 1 19 1 2 21 1 3 21 1 4 31 1 5 31 1 6 22 2 7 23 1 8 31 1 9 10 2 9 24 1 10 31 1 11 17 1 11 21 2 12 13 2 12 23 1 13 28 1 14 23 2 14 27 1 15 24 1 15 26 2 16 25 2 16 26 1 17 25 1 18 22 1 18 30 1 19 29 1 20 27 1 20 30 1 22 28 1 24 29 2 25 29 1 30 26 -2 27 28 2', 'C26H30O5', 422.275, 'C', 'np06_1572_3', 4488, '', '', '1', 47, NULL, NULL),
(17842, '', 'Abyssinone-VI-4-O-methyl ether', 'Flavonoids', 'Chalconoids', '', '[CH3:4001]O[c:4]2[c:5]([CH2:301][CH:302]=[C:303]([CH3:305])[CH3:304])[cH:6][c:1]([CH:92]=[CH:91][C:192](=O)[c:101]1[cH:106][cH:105][c:104](O)[cH:103][c:102]1O)[cH:2][c:3]2[CH2:201][CH:202]=[C:203]([CH3:205])[CH3:204]', 'COc2c(CC=C(C)C)cc(C=CC(=O)c1ccc(O)cc1O)cc2CC=C(C)C', '[CH3:61]O[c:159]2[c:136]([CH2:29][CH:123]=[C:133]([CH3:26])[CH3:18])[cH:129][c:131]([CH:145]=[CH:119][C:192](=O)[c:115]1[cH:132][cH:108][c:163](O)[cH:104][c:167]1O)[cH:129][c:136]2[CH2:29][CH:123]=[C:133]([CH3:26])[CH3:18]', '30 31 C:4001 22.69 -11.09 C:305 21.53 -6.22 C:304 19.10 -6.14 C:205 22.69 -16.68 C:204 23.90 -14.58 O 15.42 -16.68 O 10.56 -12.48 O 12.98 -16.68 C:91 16.62 -14.58 C:92 16.62 -13.18 C:302 20.26 -8.28 C:202 21.48 -14.58 C:105 12.98 -12.48 C:106 14.19 -13.18 C:103 11.78 -14.58 C:6 17.83 -11.09 C:2 19.04 -13.18 C:301 19.04 -8.99 C:201 21.48 -13.18 O 21.48 -10.38 C:303 20.29 -6.88 C:203 22.69 -15.28 C:192 15.42 -15.28 C:104 11.78 -13.18 C:1 17.83 -12.48 C:102 12.98 -15.28 C:5 19.04 -10.38 C:3 20.26 -12.48 C:101 14.19 -14.58 C:4 20.26 -11.09 1 20 1 2 21 1 3 21 1 4 22 1 5 22 1 6 23 2 7 24 1 8 26 1 9 10 2 9 23 1 10 25 1 11 18 1 11 21 2 12 19 1 12 22 2 13 14 2 13 24 1 14 29 1 15 24 2 15 26 1 16 25 1 16 27 2 17 25 2 17 28 1 18 27 1 19 28 1 20 30 1 23 29 1 26 29 2 27 30 1 28 30 2', '30 31 C 22.69 -11.09 C 21.53 -6.22 C 19.10 -6.14 C 22.69 -16.68 C 23.90 -14.58 O 15.42 -16.68 O 10.56 -12.48 O 12.98 -16.68 C 16.62 -14.58 C 16.62 -13.18 C 20.26 -8.28 C 21.48 -14.58 C 12.98 -12.48 C 14.19 -13.18 C 11.78 -14.58 C 17.83 -11.09 C 19.04 -13.18 C 19.04 -8.99 C 21.48 -13.18 O 21.48 -10.38 C 20.29 -6.88 C 22.69 -15.28 C 15.42 -15.28 C 11.78 -13.18 C 17.83 -12.48 C 12.98 -15.28 C 19.04 -10.38 C 20.26 -12.48 C 14.19 -14.58 C 20.26 -11.09 1 20 1 2 21 1 3 21 1 4 22 1 5 22 1 6 23 2 7 24 1 8 26 1 9 10 2 9 23 1 10 25 1 11 18 1 11 21 2 12 19 1 12 22 2 13 14 2 13 24 1 14 29 1 15 24 2 15 26 1 16 25 1 16 27 2 17 25 2 17 28 1 18 27 1 19 28 1 20 30 1 23 29 1 26 29 2 27 30 1 28 30 2', '30 31 C:61 22.69 -11.09 C:26 21.53 -6.22 C:18 19.10 -6.14 C:26 22.69 -16.68 C:18 23.90 -14.58 O 15.42 -16.68 O 10.56 -12.48 O 12.98 -16.68 C:119 16.62 -14.58 C:145 16.62 -13.18 C:123 20.26 -8.28 C:123 21.48 -14.58 C:108 12.98 -12.48 C:132 14.19 -13.18 C:104 11.78 -14.58 C:129 17.83 -11.09 C:129 19.04 -13.18 C:29 19.04 -8.99 C:29 21.48 -13.18 O 21.48 -10.38 C:133 20.29 -6.88 C:133 22.69 -15.28 C:192 15.42 -15.28 C:163 11.78 -13.18 C:131 17.83 -12.48 C:167 12.98 -15.28 C:136 19.04 -10.38 C:136 20.26 -12.48 C:115 14.19 -14.58 C:159 20.26 -11.09 1 20 1 2 21 1 3 21 1 4 22 1 5 22 1 6 23 2 7 24 1 8 26 1 9 10 2 9 23 1 10 25 1 11 18 1 11 21 2 12 19 1 12 22 2 13 14 2 13 24 1 14 29 1 15 24 2 15 26 1 16 25 1 16 27 2 17 25 2 17 28 1 18 27 1 19 28 1 20 30 1 23 29 1 26 29 2 27 30 1 28 30 2', 'C26H30O4', 406.276, 'C', 'np06_1572_6', 4488, '', '', '1', 47, NULL, NULL),
(17843, '', '5,4'',1''''-Trihydroxy-6,7-(3'''',3''''-dimethylchroman)flavone', 'Flavonoids', 'Flavonoids', 'Flavones', '[CH3:205][C:202]4([CH3:206])[CH2:203][C@@H:204](O)[c:6]3[c:7]([cH:8][c:9]2o[c:2]([c:101]1[cH:102][cH:103][c:104](O)[cH:105][cH:106]1)[cH:3][c:4](=O)[c:10]2[c:5]3O)O4', 'CC4(C)C[C@@H](O)c3c(cc2oc(c1ccc(O)cc1)cc(=O)c2c3O)O4', '[CH3:26][C:70]4([CH3:25])[CH2:26][C@@H:91](O)[c:109]3[c:164]([cH:89][c:156]2o[c:166]([c:121]1[cH:128][cH:116][c:161](O)[cH:116][cH:128]1)[cH:103][c:182](=O)[c:105]2[c:157]3O)O4', '26 29 C:205 11.48 -9.71 C:206 10.49 -11.42 O 17.92 -14.54 O 23.98 -8.26 O 15.52 -14.56 O 13.06 -14.56 C:103 22.77 -10.36 C:105 21.56 -8.26 C:102 21.56 -11.06 C:106 20.35 -8.96 C:3 19.13 -12.47 C:8 15.49 -10.36 C:203 11.85 -12.47 O 13.06 -10.36 O 17.92 -10.36 C:104 22.77 -8.96 C:101 20.35 -10.36 C:7 14.25 -11.06 C:2 19.13 -11.06 C:5 15.49 -13.16 C:6 14.25 -12.47 C:4 17.92 -13.16 C:9 16.70 -11.06 C:10 16.70 -12.47 C:204 13.06 -13.16 C:202 11.85 -11.06 1 26 1 2 26 1 3 22 2 4 16 1 5 20 1 25 6 -2 7 9 1 7 16 2 8 10 2 8 16 1 9 17 2 10 17 1 11 19 2 11 22 1 12 18 2 12 23 1 13 25 1 13 26 1 14 18 1 14 26 1 15 19 1 15 23 1 17 19 1 18 21 1 20 21 2 20 24 1 21 25 1 22 24 1 23 24 2', '26 29 C 11.48 -9.71 C 10.49 -11.42 O 17.92 -14.54 O 23.98 -8.26 O 15.52 -14.56 O 13.06 -14.56 C 22.77 -10.36 C 21.56 -8.26 C 21.56 -11.06 C 20.35 -8.96 C 19.13 -12.47 C 15.49 -10.36 C 11.85 -12.47 O 13.06 -10.36 O 17.92 -10.36 C 22.77 -8.96 C 20.35 -10.36 C 14.25 -11.06 C 19.13 -11.06 C 15.49 -13.16 C 14.25 -12.47 C 17.92 -13.16 C 16.70 -11.06 C 16.70 -12.47 C 13.06 -13.16 C 11.85 -11.06 1 26 1 2 26 1 3 22 2 4 16 1 5 20 1 25 6 -2 7 9 1 7 16 2 8 10 2 8 16 1 9 17 2 10 17 1 11 19 2 11 22 1 12 18 2 12 23 1 13 25 1 13 26 1 14 18 1 14 26 1 15 19 1 15 23 1 17 19 1 18 21 1 20 21 2 20 24 1 21 25 1 22 24 1 23 24 2', '26 29 C:26 11.48 -9.71 C:25 10.49 -11.42 O 17.92 -14.54 O 23.98 -8.26 O 15.52 -14.56 O 13.06 -14.56 C:116 22.77 -10.36 C:116 21.56 -8.26 C:128 21.56 -11.06 C:128 20.35 -8.96 C:103 19.13 -12.47 C:89 15.49 -10.36 C:26 11.85 -12.47 O 13.06 -10.36 O 17.92 -10.36 C:161 22.77 -8.96 C:121 20.35 -10.36 C:164 14.25 -11.06 C:166 19.13 -11.06 C:157 15.49 -13.16 C:109 14.25 -12.47 C:182 17.92 -13.16 C:156 16.70 -11.06 C:105 16.70 -12.47 C:91 13.06 -13.16 C:70 11.85 -11.06 1 26 1 2 26 1 3 22 2 4 16 1 5 20 1 25 6 -2 7 9 1 7 16 2 8 10 2 8 16 1 9 17 2 10 17 1 11 19 2 11 22 1 12 18 2 12 23 1 13 25 1 13 26 1 14 18 1 14 26 1 15 19 1 15 23 1 17 19 1 18 21 1 20 21 2 20 24 1 21 25 1 22 24 1 23 24 2', 'C20H18O6', 354.21, 'D', 'np06_1687_1', 4489, '', '', '1', 47, NULL, NULL),
(17844, '', '4''-O-Methyl-6-methyl-8-prenylnaringenin', 'Flavonoids', 'Flavonoids', 'Flavanones', '[CH3:104001]O[c:104]3[cH:105][cH:106][c:101]([C@@H:2]2[CH2:3][C:4](=O)[c:10]1[c:5](O)[c:6]([CH3:6001])[c:7](O)[c:8]([CH2:201][CH:202]=[C:203]([CH3:205])[CH3:204])[c:9]1O2)[cH:102][cH:103]3', 'COc3ccc([C@@H]2CC(=O)c1c(O)c(C)c(O)c(CC=C(C)C)c1O2)cc3', '[CH3:55]O[c:160]3[cH:114][cH:128][c:131]([C@@H:78]2[CH2:43][C:197](=O)[c:103]1[c:159](O)[c:103]([CH3:8])[c:162](O)[c:106]([CH2:21][CH:122]=[C:136]([CH3:26])[CH3:18])[c:158]1O2)[cH:128][cH:114]3', '27 29 C:104001 23.30 -10.02 C:205 16.05 -7.24 C:204 13.60 -7.22 C:6001 11.16 -14.23 O 16.01 -15.62 O 11.16 -11.42 O 13.60 -15.62 C:202 14.80 -9.33 C:105 19.65 -9.33 C:103 20.86 -11.42 C:106 18.44 -10.02 C:102 19.65 -12.12 C:201 13.60 -10.02 C:3 17.22 -13.52 O 22.08 -9.33 O 16.01 -11.42 C:203 14.80 -7.93 C:4 16.01 -14.23 C:6 12.37 -13.52 C:104 20.86 -10.02 C:7 12.37 -12.12 C:5 13.60 -14.23 C:101 18.44 -11.42 C:8 13.60 -11.42 C:9 14.80 -12.12 C:10 14.80 -13.52 C:2 17.22 -12.12 1 15 1 2 17 1 3 17 1 4 19 1 5 18 2 6 21 1 7 22 1 8 13 1 8 17 2 9 11 2 9 20 1 10 12 1 10 20 2 11 23 1 12 23 2 13 24 1 14 18 1 14 27 1 15 20 1 16 25 1 16 27 1 18 26 1 19 21 1 19 22 2 21 24 2 22 26 1 27 23 -2 24 25 1 25 26 2', '27 29 C 23.30 -10.02 C 16.05 -7.24 C 13.60 -7.22 C 11.16 -14.23 O 16.01 -15.62 O 11.16 -11.42 O 13.60 -15.62 C 14.80 -9.33 C 19.65 -9.33 C 20.86 -11.42 C 18.44 -10.02 C 19.65 -12.12 C 13.60 -10.02 C 17.22 -13.52 O 22.08 -9.33 O 16.01 -11.42 C 14.80 -7.93 C 16.01 -14.23 C 12.37 -13.52 C 20.86 -10.02 C 12.37 -12.12 C 13.60 -14.23 C 18.44 -11.42 C 13.60 -11.42 C 14.80 -12.12 C 14.80 -13.52 C 17.22 -12.12 1 15 1 2 17 1 3 17 1 4 19 1 5 18 2 6 21 1 7 22 1 8 13 1 8 17 2 9 11 2 9 20 1 10 12 1 10 20 2 11 23 1 12 23 2 13 24 1 14 18 1 14 27 1 15 20 1 16 25 1 16 27 1 18 26 1 19 21 1 19 22 2 21 24 2 22 26 1 27 23 -2 24 25 1 25 26 2', '27 29 C:55 23.30 -10.02 C:26 16.05 -7.24 C:18 13.60 -7.22 C:8 11.16 -14.23 O 16.01 -15.62 O 11.16 -11.42 O 13.60 -15.62 C:122 14.80 -9.33 C:114 19.65 -9.33 C:114 20.86 -11.42 C:128 18.44 -10.02 C:128 19.65 -12.12 C:21 13.60 -10.02 C:43 17.22 -13.52 O 22.08 -9.33 O 16.01 -11.42 C:136 14.80 -7.93 C:197 16.01 -14.23 C:103 12.37 -13.52 C:160 20.86 -10.02 C:162 12.37 -12.12 C:159 13.60 -14.23 C:131 18.44 -11.42 C:106 13.60 -11.42 C:158 14.80 -12.12 C:103 14.80 -13.52 C:78 17.22 -12.12 1 15 1 2 17 1 3 17 1 4 19 1 5 18 2 6 21 1 7 22 1 8 13 1 8 17 2 9 11 2 9 20 1 10 12 1 10 20 2 11 23 1 12 23 2 13 24 1 14 18 1 14 27 1 15 20 1 16 25 1 16 27 1 18 26 1 19 21 1 19 22 2 21 24 2 22 26 1 27 23 -2 24 25 1 25 26 2', 'C22H24O5', 368.232, 'C', 'np06_1687_2', 4489, '', '', '1', 47, NULL, NULL),
(17845, 'Aglaroxin A 1-O-acetate', '', 'Flavonoids', 'Flavaglines', '', '[CH3:204001]O[c:204]6[cH:205][cH:206][c:201]([C@@:3001]34O[c:4001]2[cH:5][c:6]1O[CH2:6001]O[c:7]1[c:8](O[CH3:8003])[c:8001]2[C@:8002]3(O)[C@H:1](O[C:1001]([CH3:1002])=O)[C@H:2]([C:2001](=O)N([CH3:2003])[CH3:2002])[C@H:3]4[c:101]5[cH:106][cH:105][cH:104][cH:103][cH:102]5)[cH:202][cH:203]6', 'COc6ccc([C@@]34Oc2cc1OCOc1c(OC)c2[C@]3(O)[C@H](OC(C)=O)[C@H](C(=O)N(C)C)[C@H]4c5ccccc5)cc6', '[CH3:55]O[c:159]6[cH:113][cH:129][c:128]([C@@:101]34O[c:155]2[cH:88][c:152]1O[CH2:102]O[c:129]1[c:140](O[CH3:60])[c:109]2[C@:93]3(O)[C@H:78](O[C:170]([CH3:21])=O)[C@H:48]([C:168](=O)N([CH3:36])[CH3:37])[C@H:56]4[c:138]5[cH:128][cH:127][cH:126][cH:127][cH:128]5)[cH:129][cH:113]6', '41 46 C:204001 16.78 -17.42 C:8003 17.02 -7.10 C:1002 19.90 -5.44 C:2003 20.40 -7.02 C:2002 22.77 -7.54 O 17.48 -5.44 O 22.19 -10.27 O 17.12 -8.43 C:104 22.64 -13.75 C:105 21.34 -14.25 C:103 22.87 -12.37 C:106 20.25 -13.37 C:102 21.78 -11.47 C:205 16.75 -14.59 C:203 19.17 -14.59 C:206 16.75 -13.19 C:202 19.17 -13.19 C:5 14.35 -11.38 C:6001 11.58 -9.01 O 17.98 -16.70 O 15.65 -7.39 O 12.02 -10.34 O 12.71 -8.19 O 18.69 -7.54 O 16.85 -11.91 C:1001 18.69 -6.14 C:2001 21.15 -9.33 C:204 17.98 -15.30 C:101 20.47 -11.97 C:201 17.98 -12.50 C:6 13.42 -10.34 C:4001 15.72 -11.09 C:7 13.85 -9.01 C:8 15.22 -8.72 C:8001 16.15 -9.76 C:2 19.82 -9.76 C:1 18.69 -8.94 C:3 19.38 -11.09 N 21.44 -7.96 C:8002 17.55 -9.76 C:3001 17.98 -11.09 1 20 1 2 21 1 3 26 1 4 39 1 5 39 1 6 26 2 7 27 2 40 8 -1 9 10 2 9 11 1 10 12 1 11 13 2 12 29 2 13 29 1 14 16 1 14 28 2 15 17 2 15 28 1 16 30 2 17 30 1 18 31 2 18 32 1 19 22 1 19 23 1 20 28 1 21 34 1 22 31 1 23 33 1 24 26 1 37 24 -2 25 32 1 25 41 1 36 27 -2 27 39 1 38 29 -1 41 30 -1 31 33 1 32 35 2 33 34 2 34 35 1 35 40 1 36 37 1 36 38 1 37 40 1 38 41 1 40 41 1', '41 46 C 16.78 -17.42 C 17.02 -7.10 C 19.90 -5.44 C 20.40 -7.02 C 22.77 -7.54 O 17.48 -5.44 O 22.19 -10.27 O 17.12 -8.43 C 22.64 -13.75 C 21.34 -14.25 C 22.87 -12.37 C 20.25 -13.37 C 21.78 -11.47 C 16.75 -14.59 C 19.17 -14.59 C 16.75 -13.19 C 19.17 -13.19 C 14.35 -11.38 C 11.58 -9.01 O 17.98 -16.70 O 15.65 -7.39 O 12.02 -10.34 O 12.71 -8.19 O 18.69 -7.54 O 16.85 -11.91 C 18.69 -6.14 C 21.15 -9.33 C 17.98 -15.30 C 20.47 -11.97 C 17.98 -12.50 C 13.42 -10.34 C 15.72 -11.09 C 13.85 -9.01 C 15.22 -8.72 C 16.15 -9.76 C 19.82 -9.76 C 18.69 -8.94 C 19.38 -11.09 N 21.44 -7.96 C 17.55 -9.76 C 17.98 -11.09 1 20 1 2 21 1 3 26 1 4 39 1 5 39 1 6 26 2 7 27 2 40 8 -1 9 10 2 9 11 1 10 12 1 11 13 2 12 29 2 13 29 1 14 16 1 14 28 2 15 17 2 15 28 1 16 30 2 17 30 1 18 31 2 18 32 1 19 22 1 19 23 1 20 28 1 21 34 1 22 31 1 23 33 1 24 26 1 37 24 -2 25 32 1 25 41 1 36 27 -2 27 39 1 38 29 -1 41 30 -1 31 33 1 32 35 2 33 34 2 34 35 1 35 40 1 36 37 1 36 38 1 37 40 1 38 41 1 40 41 1', '41 46 C:55 16.78 -17.42 C:60 17.02 -7.10 C:21 19.90 -5.44 C:36 20.40 -7.02 C:37 22.77 -7.54 O 17.48 -5.44 O 22.19 -10.27 O 17.12 -8.43 C:126 22.64 -13.75 C:127 21.34 -14.25 C:127 22.87 -12.37 C:128 20.25 -13.37 C:128 21.78 -11.47 C:113 16.75 -14.59 C:113 19.17 -14.59 C:129 16.75 -13.19 C:129 19.17 -13.19 C:88 14.35 -11.38 C:102 11.58 -9.01 O 17.98 -16.70 O 15.65 -7.39 O 12.02 -10.34 O 12.71 -8.19 O 18.69 -7.54 O 16.85 -11.91 C:170 18.69 -6.14 C:168 21.15 -9.33 C:159 17.98 -15.30 C:138 20.47 -11.97 C:128 17.98 -12.50 C:152 13.42 -10.34 C:155 15.72 -11.09 C:129 13.85 -9.01 C:140 15.22 -8.72 C:109 16.15 -9.76 C:48 19.82 -9.76 C:78 18.69 -8.94 C:56 19.38 -11.09 N 21.44 -7.96 C:93 17.55 -9.76 C:101 17.98 -11.09 1 20 1 2 21 1 3 26 1 4 39 1 5 39 1 6 26 2 7 27 2 40 8 -1 9 10 2 9 11 1 10 12 1 11 13 2 12 29 2 13 29 1 14 16 1 14 28 2 15 17 2 15 28 1 16 30 2 17 30 1 18 31 2 18 32 1 19 22 1 19 23 1 20 28 1 21 34 1 22 31 1 23 33 1 24 26 1 37 24 -2 25 32 1 25 41 1 36 27 -2 27 39 1 38 29 -1 41 30 -1 31 33 1 32 35 2 33 34 2 34 35 1 35 40 1 36 37 1 36 38 1 37 40 1 38 41 1 40 41 1', 'C31H31NO9', 561.333, 'C', 'np06_1769_2', 4490, '', '', '1', 47, NULL, NULL),
(17846, '3''-Methoxyaglaroxin A 1-O-acetate', '', 'Flavonoids', 'Flavaglines', '', '[CH3:204001]O[c:204]6[cH:205][cH:206][c:201]([C@@:3001]34O[c:4001]2[cH:5][c:6]1O[CH2:6001]O[c:7]1[c:8](O[CH3:8003])[c:8001]2[C@:8002]3(O)[C@H:1](O[C:1001]([CH3:1002])=O)[C@H:2]([C:2001](=O)N([CH3:2002])[CH3:2003])[C@H:3]4[c:101]5[cH:102][cH:103][cH:104][cH:105][cH:106]5)[cH:202][c:203]6O[CH3:203001]', 'COc6ccc([C@@]34Oc2cc1OCOc1c(OC)c2[C@]3(O)[C@H](OC(C)=O)[C@H](C(=O)N(C)C)[C@H]4c5ccccc5)cc6OC', '[CH3:56]O[c:148]6[cH:110][cH:120][c:128]([C@@:101]34O[c:154]2[cH:88][c:152]1O[CH2:101]O[c:130]1[c:140](O[CH3:60])[c:109]2[C@:93]3(O)[C@H:78](O[C:170]([CH3:21])=O)[C@H:47]([C:168](=O)N([CH3:37])[CH3:36])[C@H:56]4[c:138]5[cH:128][cH:128][cH:126][cH:128][cH:128]5)[cH:112][c:148]6O[CH3:56]', '43 48 C:204001 16.78 -17.42 C:203001 20.38 -16.70 C:8003 17.02 -7.10 C:1002 19.90 -5.44 C:2002 22.77 -7.54 C:2003 20.38 -7.02 O 17.48 -5.44 O 22.19 -10.27 O 17.12 -8.43 C:104 22.64 -13.75 C:103 22.87 -12.37 C:105 21.34 -14.25 C:102 21.78 -11.47 C:106 20.25 -13.37 C:206 16.75 -13.19 C:205 16.75 -14.59 C:202 19.17 -13.19 C:5 14.35 -11.38 C:6001 11.58 -9.01 O 17.98 -16.70 O 20.38 -15.30 O 15.65 -7.39 O 12.02 -10.34 O 12.71 -8.19 O 18.69 -7.54 O 16.85 -11.91 C:1001 18.69 -6.14 C:2001 21.15 -9.33 C:101 20.47 -11.97 C:201 17.98 -12.50 C:204 17.98 -15.30 C:203 19.17 -14.59 C:6 13.42 -10.34 C:4001 15.72 -11.09 C:7 13.85 -9.01 C:8 15.22 -8.72 C:8001 16.15 -9.76 C:2 19.82 -9.76 C:1 18.69 -8.94 C:3 19.38 -11.09 N 21.44 -7.96 C:8002 17.55 -9.76 C:3001 17.98 -11.09 1 20 1 2 21 1 3 22 1 4 27 1 5 41 1 6 41 1 7 27 2 8 28 2 42 9 -1 10 11 1 10 12 2 11 13 2 12 14 1 13 29 1 14 29 2 15 16 1 15 30 2 16 31 2 17 30 1 17 32 2 18 33 2 18 34 1 19 23 1 19 24 1 20 31 1 21 32 1 22 36 1 23 33 1 24 35 1 25 27 1 39 25 -2 26 34 1 26 43 1 38 28 -2 28 41 1 40 29 -1 43 30 -1 31 32 1 33 35 1 34 37 2 35 36 2 36 37 1 37 42 1 38 39 1 38 40 1 39 42 1 40 43 1 42 43 1', '43 48 C 16.78 -17.42 C 20.38 -16.70 C 17.02 -7.10 C 19.90 -5.44 C 22.77 -7.54 C 20.38 -7.02 O 17.48 -5.44 O 22.19 -10.27 O 17.12 -8.43 C 22.64 -13.75 C 22.87 -12.37 C 21.34 -14.25 C 21.78 -11.47 C 20.25 -13.37 C 16.75 -13.19 C 16.75 -14.59 C 19.17 -13.19 C 14.35 -11.38 C 11.58 -9.01 O 17.98 -16.70 O 20.38 -15.30 O 15.65 -7.39 O 12.02 -10.34 O 12.71 -8.19 O 18.69 -7.54 O 16.85 -11.91 C 18.69 -6.14 C 21.15 -9.33 C 20.47 -11.97 C 17.98 -12.50 C 17.98 -15.30 C 19.17 -14.59 C 13.42 -10.34 C 15.72 -11.09 C 13.85 -9.01 C 15.22 -8.72 C 16.15 -9.76 C 19.82 -9.76 C 18.69 -8.94 C 19.38 -11.09 N 21.44 -7.96 C 17.55 -9.76 C 17.98 -11.09 1 20 1 2 21 1 3 22 1 4 27 1 5 41 1 6 41 1 7 27 2 8 28 2 42 9 -1 10 11 1 10 12 2 11 13 2 12 14 1 13 29 1 14 29 2 15 16 1 15 30 2 16 31 2 17 30 1 17 32 2 18 33 2 18 34 1 19 23 1 19 24 1 20 31 1 21 32 1 22 36 1 23 33 1 24 35 1 25 27 1 39 25 -2 26 34 1 26 43 1 38 28 -2 28 41 1 40 29 -1 43 30 -1 31 32 1 33 35 1 34 37 2 35 36 2 36 37 1 37 42 1 38 39 1 38 40 1 39 42 1 40 43 1 42 43 1', '43 48 C:56 16.78 -17.42 C:56 20.38 -16.70 C:60 17.02 -7.10 C:21 19.90 -5.44 C:37 22.77 -7.54 C:36 20.38 -7.02 O 17.48 -5.44 O 22.19 -10.27 O 17.12 -8.43 C:126 22.64 -13.75 C:128 22.87 -12.37 C:128 21.34 -14.25 C:128 21.78 -11.47 C:128 20.25 -13.37 C:120 16.75 -13.19 C:110 16.75 -14.59 C:112 19.17 -13.19 C:88 14.35 -11.38 C:101 11.58 -9.01 O 17.98 -16.70 O 20.38 -15.30 O 15.65 -7.39 O 12.02 -10.34 O 12.71 -8.19 O 18.69 -7.54 O 16.85 -11.91 C:170 18.69 -6.14 C:168 21.15 -9.33 C:138 20.47 -11.97 C:128 17.98 -12.50 C:148 17.98 -15.30 C:148 19.17 -14.59 C:152 13.42 -10.34 C:154 15.72 -11.09 C:130 13.85 -9.01 C:140 15.22 -8.72 C:109 16.15 -9.76 C:47 19.82 -9.76 C:78 18.69 -8.94 C:56 19.38 -11.09 N 21.44 -7.96 C:93 17.55 -9.76 C:101 17.98 -11.09 1 20 1 2 21 1 3 22 1 4 27 1 5 41 1 6 41 1 7 27 2 8 28 2 42 9 -1 10 11 1 10 12 2 11 13 2 12 14 1 13 29 1 14 29 2 15 16 1 15 30 2 16 31 2 17 30 1 17 32 2 18 33 2 18 34 1 19 23 1 19 24 1 20 31 1 21 32 1 22 36 1 23 33 1 24 35 1 25 27 1 39 25 -2 26 34 1 26 43 1 38 28 -2 28 41 1 40 29 -1 43 30 -1 31 32 1 33 35 1 34 37 2 35 36 2 36 37 1 37 42 1 38 39 1 38 40 1 39 42 1 40 43 1 42 43 1', 'C32H33NO10', 591.343, 'C', 'np06_1769_3', 4490, '', '', '1', 47, NULL, NULL);
INSERT INTO `molecules` (`id`, `name`, `semiSystematicName`, `family`, `subFamily`, `subSubFamily`, `smilesNumeration`, `smiles`, `smilesDisplacement`, `jmeNumeration`, `jme`, `jmeDisplacement`, `molecularFormula`, `molecularWeight`, `solvent`, `reference`, `bibliography`, `publicCom`, `privateCom`, `state`, `authorId`, `created_at`, `updated_at`) VALUES
(17847, '', '19,20-Dehydroedulisone A', 'Flavonoids', 'Flavonoids', '', '[CH3:12001]O[C:12](=O)[C@@:2]5([c:101]1[cH:102][cH:103][c:104](O[CH3:104001])[cH:105][cH:106]1)O[c:10]3[cH:9][c:8]2O[CH2:7001]O[c:7]2[c:6](O[CH3:6001])[c:11]3[C:5](=O)[C@H:4]([C:4001](=O)N4[CH2:4005][CH2:4004][CH2:4003][C@@H:4002]4N[C:4006](=O)[CH:4007]=[C:4008]([CH3:4009])[CH3:4801])[C@H:3]5[c:201]6[cH:202][cH:203][cH:204][cH:205][cH:206]6', 'COC(=O)[C@@]5(c1ccc(OC)cc1)Oc3cc2OCOc2c(OC)c3C(=O)[C@H](C(=O)N4CCC[C@@H]4NC(=O)C=C(C)C)[C@H]5c6ccccc6', '[CH3:53]O[C:172](=O)[C@@:92]5([c:128]1[cH:131][cH:115][c:162](O[CH3:56])[cH:115][cH:131]1)O[c:156]3[cH:99][c:154]2O[CH2:104]O[c:135]2[c:142](O[CH3:61])[c:119]3[C:195](=O)[C@H:65]([C:169](=O)N4[CH2:47][CH2:22][CH2:35][C@@H:63]4N[C:168](=O)[CH:119]=[C:154]([CH3:20])[CH3:27])[C@H:52]5[c:141]6[cH:131][cH:129][cH:129][cH:129][cH:131]6', '49 54 C:12001 13.27 -14.64 C:104001 18.11 -18.93 C:6001 12.81 -6.99 C:4009 22.74 -3.90 C:4801 24.66 -5.39 O 20.49 -4.83 O 15.54 -15.20 O 15.75 -8.27 O 19.40 -9.95 C:4007 22.41 -6.31 C:204 21.40 -12.55 C:203 20.99 -11.22 C:205 20.45 -13.59 C:202 19.63 -10.91 C:206 19.08 -13.28 C:103 19.08 -15.34 C:105 16.86 -16.39 C:102 18.46 -14.05 C:106 16.24 -15.13 C:9 12.88 -12.04 C:4004 16.74 -6.06 C:7001 9.90 -9.95 C:4003 18.11 -5.80 C:4005 16.57 -7.46 N 20.18 -7.23 O 14.17 -13.56 O 18.89 -17.77 O 13.83 -7.98 O 10.46 -11.25 O 10.97 -9.03 O 15.06 -12.70 C:4008 23.27 -5.20 C:4006 21.03 -6.12 C:12 15.54 -13.79 C:5 15.75 -9.70 C:4001 18.11 -9.44 C:104 18.28 -16.51 C:201 18.66 -11.94 C:101 17.05 -13.94 C:8 11.85 -11.12 C:10 14.17 -11.64 C:6 13.49 -9.36 C:7 12.17 -9.77 C:11 14.51 -10.30 C:4002 18.78 -7.04 C:4 17.05 -10.30 C:3 17.31 -11.64 N 17.82 -8.06 C:2 16.45 -12.70 1 26 1 2 27 1 3 28 1 4 32 1 5 32 1 6 33 2 7 34 2 8 35 2 9 36 2 10 32 2 10 33 1 11 12 2 11 13 1 12 14 1 13 15 2 14 38 2 15 38 1 16 18 1 16 37 2 17 19 2 17 37 1 18 39 2 19 39 1 20 40 2 20 41 1 21 23 1 21 24 1 22 29 1 22 30 1 23 45 1 24 48 1 25 33 1 45 25 -2 26 34 1 27 37 1 28 42 1 29 40 1 30 43 1 31 41 1 31 49 1 49 34 -1 35 44 1 35 46 1 46 36 -2 36 48 1 47 38 -1 49 39 -2 40 43 1 41 44 2 42 43 2 42 44 1 45 48 1 46 47 1 47 49 1', '49 54 C 13.27 -14.64 C 18.11 -18.93 C 12.81 -6.99 C 22.74 -3.90 C 24.66 -5.39 O 20.49 -4.83 O 15.54 -15.20 O 15.75 -8.27 O 19.40 -9.95 C 22.41 -6.31 C 21.40 -12.55 C 20.99 -11.22 C 20.45 -13.59 C 19.63 -10.91 C 19.08 -13.28 C 19.08 -15.34 C 16.86 -16.39 C 18.46 -14.05 C 16.24 -15.13 C 12.88 -12.04 C 16.74 -6.06 C 9.90 -9.95 C 18.11 -5.80 C 16.57 -7.46 N 20.18 -7.23 O 14.17 -13.56 O 18.89 -17.77 O 13.83 -7.98 O 10.46 -11.25 O 10.97 -9.03 O 15.06 -12.70 C 23.27 -5.20 C 21.03 -6.12 C 15.54 -13.79 C 15.75 -9.70 C 18.11 -9.44 C 18.28 -16.51 C 18.66 -11.94 C 17.05 -13.94 C 11.85 -11.12 C 14.17 -11.64 C 13.49 -9.36 C 12.17 -9.77 C 14.51 -10.30 C 18.78 -7.04 C 17.05 -10.30 C 17.31 -11.64 N 17.82 -8.06 C 16.45 -12.70 1 26 1 2 27 1 3 28 1 4 32 1 5 32 1 6 33 2 7 34 2 8 35 2 9 36 2 10 32 2 10 33 1 11 12 2 11 13 1 12 14 1 13 15 2 14 38 2 15 38 1 16 18 1 16 37 2 17 19 2 17 37 1 18 39 2 19 39 1 20 40 2 20 41 1 21 23 1 21 24 1 22 29 1 22 30 1 23 45 1 24 48 1 25 33 1 45 25 -2 26 34 1 27 37 1 28 42 1 29 40 1 30 43 1 31 41 1 31 49 1 49 34 -1 35 44 1 35 46 1 46 36 -2 36 48 1 47 38 -1 49 39 -2 40 43 1 41 44 2 42 43 2 42 44 1 45 48 1 46 47 1 47 49 1', '49 54 C:53 13.27 -14.64 C:56 18.11 -18.93 C:61 12.81 -6.99 C:20 22.74 -3.90 C:27 24.66 -5.39 O 20.49 -4.83 O 15.54 -15.20 O 15.75 -8.27 O 19.40 -9.95 C:119 22.41 -6.31 C:129 21.40 -12.55 C:129 20.99 -11.22 C:129 20.45 -13.59 C:131 19.63 -10.91 C:131 19.08 -13.28 C:115 19.08 -15.34 C:115 16.86 -16.39 C:131 18.46 -14.05 C:131 16.24 -15.13 C:99 12.88 -12.04 C:22 16.74 -6.06 C:104 9.90 -9.95 C:35 18.11 -5.80 C:47 16.57 -7.46 N 20.18 -7.23 O 14.17 -13.56 O 18.89 -17.77 O 13.83 -7.98 O 10.46 -11.25 O 10.97 -9.03 O 15.06 -12.70 C:154 23.27 -5.20 C:168 21.03 -6.12 C:172 15.54 -13.79 C:195 15.75 -9.70 C:169 18.11 -9.44 C:162 18.28 -16.51 C:141 18.66 -11.94 C:128 17.05 -13.94 C:154 11.85 -11.12 C:156 14.17 -11.64 C:142 13.49 -9.36 C:135 12.17 -9.77 C:119 14.51 -10.30 C:63 18.78 -7.04 C:65 17.05 -10.30 C:52 17.31 -11.64 N 17.82 -8.06 C:92 16.45 -12.70 1 26 1 2 27 1 3 28 1 4 32 1 5 32 1 6 33 2 7 34 2 8 35 2 9 36 2 10 32 2 10 33 1 11 12 2 11 13 1 12 14 1 13 15 2 14 38 2 15 38 1 16 18 1 16 37 2 17 19 2 17 37 1 18 39 2 19 39 1 20 40 2 20 41 1 21 23 1 21 24 1 22 29 1 22 30 1 23 45 1 24 48 1 25 33 1 45 25 -2 26 34 1 27 37 1 28 42 1 29 40 1 30 43 1 31 41 1 31 49 1 49 34 -1 35 44 1 35 46 1 46 36 -2 36 48 1 47 38 -1 49 39 -2 40 43 1 41 44 2 42 43 2 42 44 1 45 48 1 46 47 1 47 49 1', 'C37H38N2O10', 670.403, 'C', 'np06_1769_4', 4490, '', '', '1', 47, NULL, NULL),
(17848, 'Edulirin A', '', 'Flavonoids', 'Flavaglines', '', '[CH3:104001]O[c:104]7[cH:103][cH:102][c:101]([C@:2]35O[c:10]2[cH:9][c:8]1O[CH2:7001]O[c:7]1[c:6](O[CH3:6001])[c:11]2[C@:5](O)([CH:12]3O)[C@H:4]([C:4001](=O)N4[CH2:4005][CH2:4004][CH2:4003][CH:4002]4N[C:4006](=O)[CH2:4007][CH:4008]([CH3:4010])[CH3:4009])[C@H:3]5[c:201]6[cH:202][cH:203][cH:204][cH:205][cH:206]6)[cH:106][cH:105]7', 'COc7ccc([C@]35Oc2cc1OCOc1c(OC)c2[C@](O)(C3O)[C@H](C(=O)N4CCCC4NC(=O)CC(C)C)[C@H]5c6ccccc6)cc7', '[CH3:55]O[c:160]7[cH:113][cH:131][c:132]([C@:90]35O[c:149]2[cH:94][c:151]1O[CH2:102]O[c:132]1[c:142](O[CH3:61])[c:110]2[C@:84](O)([CH:81]3O)[C@H:64]([C:172](=O)N4[CH2:47][CH2:22][CH2:35][CH:65]4N[C:174](=O)[CH2:46][CH:27]([CH3:22])[CH3:23])[C@H:59]5[c:143]6[cH:132][cH:129][cH:127][cH:129][cH:132]6)[cH:131][cH:113]7', '47 53 C:104001 18.08 -18.93 C:6001 12.82 -7.10 C:4010 24.55 -5.28 C:4009 22.58 -3.86 O 20.37 -4.85 O 19.39 -10.02 O 16.42 -10.70 O 15.72 -8.36 C:204 21.36 -12.59 C:203 20.95 -11.27 C:205 20.41 -13.62 C:202 19.60 -10.96 C:206 19.06 -13.31 C:103 19.06 -15.35 C:105 16.83 -16.40 C:102 18.43 -14.08 C:106 16.21 -15.14 C:9 12.89 -12.09 C:4004 16.66 -6.18 C:7001 9.93 -10.02 C:4003 18.03 -5.90 C:4005 16.51 -7.57 C:4007 22.34 -6.26 N 20.13 -7.25 O 18.87 -17.76 O 13.82 -8.07 O 10.48 -11.30 O 10.99 -9.10 O 15.03 -12.74 C:4006 20.95 -6.12 C:4001 18.08 -9.51 C:104 18.25 -16.51 C:201 18.63 -11.99 C:101 17.02 -13.97 C:8 11.87 -11.17 C:10 14.17 -11.69 C:7 12.18 -9.84 C:6 13.50 -9.43 C:11 14.48 -10.37 C:4008 23.15 -5.14 C:4002 18.74 -7.10 C:12 15.36 -11.35 C:4 17.02 -10.37 C:3 17.29 -11.69 N 17.79 -8.14 C:5 15.72 -9.77 C:2 16.42 -12.74 1 25 1 2 26 1 3 40 1 4 40 1 5 30 2 6 31 2 7 42 1 46 8 -2 9 10 2 9 11 1 10 12 1 11 13 2 12 33 2 13 33 1 14 16 1 14 32 2 15 17 2 15 32 1 16 34 2 17 34 1 18 35 2 18 36 1 19 21 1 19 22 1 20 27 1 20 28 1 21 41 1 22 45 1 23 30 1 23 40 1 24 30 1 24 41 1 25 32 1 26 38 1 27 35 1 28 37 1 29 36 1 29 47 1 43 31 -2 31 45 1 44 33 -1 47 34 -2 35 37 1 36 39 2 37 38 2 38 39 1 39 46 1 41 45 1 42 46 1 42 47 1 43 44 1 43 46 1 44 47 1', '47 53 C 18.08 -18.93 C 12.82 -7.10 C 24.55 -5.28 C 22.58 -3.86 O 20.37 -4.85 O 19.39 -10.02 O 16.42 -10.70 O 15.72 -8.36 C 21.36 -12.59 C 20.95 -11.27 C 20.41 -13.62 C 19.60 -10.96 C 19.06 -13.31 C 19.06 -15.35 C 16.83 -16.40 C 18.43 -14.08 C 16.21 -15.14 C 12.89 -12.09 C 16.66 -6.18 C 9.93 -10.02 C 18.03 -5.90 C 16.51 -7.57 C 22.34 -6.26 N 20.13 -7.25 O 18.87 -17.76 O 13.82 -8.07 O 10.48 -11.30 O 10.99 -9.10 O 15.03 -12.74 C 20.95 -6.12 C 18.08 -9.51 C 18.25 -16.51 C 18.63 -11.99 C 17.02 -13.97 C 11.87 -11.17 C 14.17 -11.69 C 12.18 -9.84 C 13.50 -9.43 C 14.48 -10.37 C 23.15 -5.14 C 18.74 -7.10 C 15.36 -11.35 C 17.02 -10.37 C 17.29 -11.69 N 17.79 -8.14 C 15.72 -9.77 C 16.42 -12.74 1 25 1 2 26 1 3 40 1 4 40 1 5 30 2 6 31 2 7 42 1 46 8 -2 9 10 2 9 11 1 10 12 1 11 13 2 12 33 2 13 33 1 14 16 1 14 32 2 15 17 2 15 32 1 16 34 2 17 34 1 18 35 2 18 36 1 19 21 1 19 22 1 20 27 1 20 28 1 21 41 1 22 45 1 23 30 1 23 40 1 24 30 1 24 41 1 25 32 1 26 38 1 27 35 1 28 37 1 29 36 1 29 47 1 43 31 -2 31 45 1 44 33 -1 47 34 -2 35 37 1 36 39 2 37 38 2 38 39 1 39 46 1 41 45 1 42 46 1 42 47 1 43 44 1 43 46 1 44 47 1', '47 53 C:55 18.08 -18.93 C:61 12.82 -7.10 C:22 24.55 -5.28 C:23 22.58 -3.86 O 20.37 -4.85 O 19.39 -10.02 O 16.42 -10.70 O 15.72 -8.36 C:127 21.36 -12.59 C:129 20.95 -11.27 C:129 20.41 -13.62 C:132 19.60 -10.96 C:132 19.06 -13.31 C:113 19.06 -15.35 C:113 16.83 -16.40 C:131 18.43 -14.08 C:131 16.21 -15.14 C:94 12.89 -12.09 C:22 16.66 -6.18 C:102 9.93 -10.02 C:35 18.03 -5.90 C:47 16.51 -7.57 C:46 22.34 -6.26 N 20.13 -7.25 O 18.87 -17.76 O 13.82 -8.07 O 10.48 -11.30 O 10.99 -9.10 O 15.03 -12.74 C:174 20.95 -6.12 C:172 18.08 -9.51 C:160 18.25 -16.51 C:143 18.63 -11.99 C:132 17.02 -13.97 C:151 11.87 -11.17 C:149 14.17 -11.69 C:132 12.18 -9.84 C:142 13.50 -9.43 C:110 14.48 -10.37 C:27 23.15 -5.14 C:65 18.74 -7.10 C:81 15.36 -11.35 C:64 17.02 -10.37 C:59 17.29 -11.69 N 17.79 -8.14 C:84 15.72 -9.77 C:90 16.42 -12.74 1 25 1 2 26 1 3 40 1 4 40 1 5 30 2 6 31 2 7 42 1 46 8 -2 9 10 2 9 11 1 10 12 1 11 13 2 12 33 2 13 33 1 14 16 1 14 32 2 15 17 2 15 32 1 16 34 2 17 34 1 18 35 2 18 36 1 19 21 1 19 22 1 20 27 1 20 28 1 21 41 1 22 45 1 23 30 1 23 40 1 24 30 1 24 41 1 25 32 1 26 38 1 27 35 1 28 37 1 29 36 1 29 47 1 43 31 -2 31 45 1 44 33 -1 47 34 -2 35 37 1 36 39 2 37 38 2 38 39 1 39 46 1 41 45 1 42 46 1 42 47 1 43 44 1 43 46 1 44 47 1', 'C36H40N2O9', 644.393, 'M', 'np06_1769_5', 4490, '', '', '1', 47, NULL, NULL),
(17849, '', 'Edulirin A 10-O-acetate', 'Flavonoids', 'Flavaglines', '', '[CH3:104001]O[c:104]7[cH:103][cH:102][c:101]([C@@:2]46O[c:10]2[cH:9][c:8]1O[CH2:7001]O[c:7]1[c:6](O[CH3:6001])[c:11]2[C@@:5](O)([C@H:4]([C:4001](=O)N3[CH2:4005][CH2:4004][CH2:4003][CH:4002]3N[C:4006](=O)[CH2:4007][CH:4008]([CH3:4010])[CH3:4009])[C@H:3]4[c:201]5[cH:202][cH:203][cH:204][cH:205][cH:206]5)[CH:12]6O[C:12001]([CH3:12002])=O)[cH:106][cH:105]7', 'COc7ccc([C@@]46Oc2cc1OCOc1c(OC)c2[C@@](O)([C@H](C(=O)N3CCCC3NC(=O)CC(C)C)[C@H]4c5ccccc5)C6OC(C)=O)cc7', '[CH3:56]O[c:160]7[cH:114][cH:131][c:130]([C@@:89]46O[c:149]2[cH:94][c:151]1O[CH2:102]O[c:132]1[c:142](O[CH3:61])[c:109]2[C@@:83](O)([C@H:64]([C:171](=O)N3[CH2:47][CH2:22][CH2:35][CH:65]3N[C:174](=O)[CH2:46][CH:27]([CH3:22])[CH3:23])[C@H:58]4[c:142]5[cH:131][cH:129][cH:127][cH:129][cH:131]5)[CH:81]6O[C:172]([CH3:22])=O)[cH:131][cH:114]7', '50 56 C:104001 18.07 -18.87 C:6001 12.87 -7.16 C:12002 13.13 -15.04 C:4010 24.49 -5.34 C:4009 22.54 -3.94 O 15.55 -14.84 O 20.35 -4.92 O 19.38 -10.05 O 15.74 -8.40 C:204 21.33 -12.59 C:203 20.92 -11.30 C:205 20.39 -13.61 C:202 19.59 -10.99 C:206 19.05 -13.31 C:103 19.05 -15.33 C:105 16.83 -16.37 C:102 18.42 -14.07 C:106 16.23 -15.12 C:9 12.94 -12.10 C:4004 16.67 -6.25 C:7001 10.01 -10.05 C:4003 18.02 -5.96 C:4005 16.53 -7.62 C:4007 22.30 -6.32 N 20.11 -7.30 O 18.86 -17.70 O 13.86 -8.12 O 10.57 -11.33 O 11.07 -9.14 O 14.16 -12.84 O 15.06 -12.74 C:12001 14.28 -14.24 C:4006 20.92 -6.18 C:4001 18.07 -9.54 C:104 18.24 -16.47 C:201 18.62 -12.00 C:101 17.02 -13.96 C:8 11.93 -11.20 C:10 14.21 -11.70 C:6 13.55 -9.46 C:7 12.24 -9.87 C:11 14.52 -10.40 C:4008 23.10 -5.21 C:4002 18.74 -7.16 C:4 17.02 -10.40 C:12 15.39 -11.37 C:3 17.29 -11.70 N 17.78 -8.19 C:5 15.74 -9.80 C:2 16.44 -12.74 1 26 1 2 27 1 3 32 1 4 43 1 5 43 1 6 32 2 7 33 2 8 34 2 49 9 -2 10 11 2 10 12 1 11 13 1 12 14 2 13 36 2 14 36 1 15 17 1 15 35 2 16 18 2 16 35 1 17 37 2 18 37 1 19 38 2 19 39 1 20 22 1 20 23 1 21 28 1 21 29 1 22 44 1 23 48 1 24 33 1 24 43 1 25 33 1 25 44 1 26 35 1 27 40 1 28 38 1 29 41 1 30 32 1 30 46 1 31 39 1 31 50 1 45 34 -2 34 48 1 47 36 -1 50 37 -2 38 41 1 39 42 2 40 41 2 40 42 1 42 49 1 44 48 1 45 47 1 45 49 1 46 49 1 46 50 1 47 50 1', '50 56 C 18.07 -18.87 C 12.87 -7.16 C 13.13 -15.04 C 24.49 -5.34 C 22.54 -3.94 O 15.55 -14.84 O 20.35 -4.92 O 19.38 -10.05 O 15.74 -8.40 C 21.33 -12.59 C 20.92 -11.30 C 20.39 -13.61 C 19.59 -10.99 C 19.05 -13.31 C 19.05 -15.33 C 16.83 -16.37 C 18.42 -14.07 C 16.23 -15.12 C 12.94 -12.10 C 16.67 -6.25 C 10.01 -10.05 C 18.02 -5.96 C 16.53 -7.62 C 22.30 -6.32 N 20.11 -7.30 O 18.86 -17.70 O 13.86 -8.12 O 10.57 -11.33 O 11.07 -9.14 O 14.16 -12.84 O 15.06 -12.74 C 14.28 -14.24 C 20.92 -6.18 C 18.07 -9.54 C 18.24 -16.47 C 18.62 -12.00 C 17.02 -13.96 C 11.93 -11.20 C 14.21 -11.70 C 13.55 -9.46 C 12.24 -9.87 C 14.52 -10.40 C 23.10 -5.21 C 18.74 -7.16 C 17.02 -10.40 C 15.39 -11.37 C 17.29 -11.70 N 17.78 -8.19 C 15.74 -9.80 C 16.44 -12.74 1 26 1 2 27 1 3 32 1 4 43 1 5 43 1 6 32 2 7 33 2 8 34 2 49 9 -2 10 11 2 10 12 1 11 13 1 12 14 2 13 36 2 14 36 1 15 17 1 15 35 2 16 18 2 16 35 1 17 37 2 18 37 1 19 38 2 19 39 1 20 22 1 20 23 1 21 28 1 21 29 1 22 44 1 23 48 1 24 33 1 24 43 1 25 33 1 25 44 1 26 35 1 27 40 1 28 38 1 29 41 1 30 32 1 30 46 1 31 39 1 31 50 1 45 34 -2 34 48 1 47 36 -1 50 37 -2 38 41 1 39 42 2 40 41 2 40 42 1 42 49 1 44 48 1 45 47 1 45 49 1 46 49 1 46 50 1 47 50 1', '50 56 C:56 18.07 -18.87 C:61 12.87 -7.16 C:22 13.13 -15.04 C:22 24.49 -5.34 C:23 22.54 -3.94 O 15.55 -14.84 O 20.35 -4.92 O 19.38 -10.05 O 15.74 -8.40 C:127 21.33 -12.59 C:129 20.92 -11.30 C:129 20.39 -13.61 C:131 19.59 -10.99 C:131 19.05 -13.31 C:114 19.05 -15.33 C:114 16.83 -16.37 C:131 18.42 -14.07 C:131 16.23 -15.12 C:94 12.94 -12.10 C:22 16.67 -6.25 C:102 10.01 -10.05 C:35 18.02 -5.96 C:47 16.53 -7.62 C:46 22.30 -6.32 N 20.11 -7.30 O 18.86 -17.70 O 13.86 -8.12 O 10.57 -11.33 O 11.07 -9.14 O 14.16 -12.84 O 15.06 -12.74 C:172 14.28 -14.24 C:174 20.92 -6.18 C:171 18.07 -9.54 C:160 18.24 -16.47 C:142 18.62 -12.00 C:130 17.02 -13.96 C:151 11.93 -11.20 C:149 14.21 -11.70 C:142 13.55 -9.46 C:132 12.24 -9.87 C:109 14.52 -10.40 C:27 23.10 -5.21 C:65 18.74 -7.16 C:64 17.02 -10.40 C:81 15.39 -11.37 C:58 17.29 -11.70 N 17.78 -8.19 C:83 15.74 -9.80 C:89 16.44 -12.74 1 26 1 2 27 1 3 32 1 4 43 1 5 43 1 6 32 2 7 33 2 8 34 2 49 9 -2 10 11 2 10 12 1 11 13 1 12 14 2 13 36 2 14 36 1 15 17 1 15 35 2 16 18 2 16 35 1 17 37 2 18 37 1 19 38 2 19 39 1 20 22 1 20 23 1 21 28 1 21 29 1 22 44 1 23 48 1 24 33 1 24 43 1 25 33 1 25 44 1 26 35 1 27 40 1 28 38 1 29 41 1 30 32 1 30 46 1 31 39 1 31 50 1 45 34 -2 34 48 1 47 36 -1 50 37 -2 38 41 1 39 42 2 40 41 2 40 42 1 42 49 1 44 48 1 45 47 1 45 49 1 46 49 1 46 50 1 47 50 1', 'C38H42N2O10', 686.414, 'M', 'np06_1769_6', 4490, '', '', '1', 47, NULL, NULL),
(17850, '', '19,20-Dehydroedulirin A', 'Flavonoids', 'Flavaglines', '', '[CH3:104001]O[c:104]7[cH:103][cH:102][c:101]([C@:2]35O[c:10]2[cH:9][c:8]1O[CH2:7001]O[c:7]1[c:6](O[CH3:6001])[c:11]2[C@:5](O)([CH:12]3O)[C@H:4]([C:4001](=O)N4[CH2:4005][CH2:4004][CH2:4003][CH:4002]4N[C:4006](=O)[CH:4007]=[C:4008]([CH3:4010])[CH3:4009])[C@H:3]5[c:201]6[cH:202][cH:203][cH:204][cH:205][cH:206]6)[cH:106][cH:105]7', 'COc7ccc([C@]35Oc2cc1OCOc1c(OC)c2[C@](O)(C3O)[C@H](C(=O)N4CCCC4NC(=O)C=C(C)C)[C@H]5c6ccccc6)cc7', '[CH3:55]O[c:160]7[cH:113][cH:131][c:132]([C@:90]35O[c:149]2[cH:94][c:151]1O[CH2:102]O[c:132]1[c:143](O[CH3:61])[c:110]2[C@:84](O)([CH:81]3O)[C@H:63]([C:168](=O)N4[CH2:47][CH2:22][CH2:35][CH:64]4N[C:172](=O)[CH:119]=[C:153]([CH3:27])[CH3:20])[C@H:59]5[c:143]6[cH:132][cH:129][cH:127][cH:129][cH:132]6)[cH:131][cH:113]7', '47 53 C:104001 18.08 -18.93 C:6001 12.82 -7.10 C:4010 24.55 -5.28 C:4009 22.58 -3.86 O 20.37 -4.85 O 19.39 -10.02 O 16.42 -10.70 O 15.72 -8.36 C:4007 22.34 -6.26 C:204 21.36 -12.59 C:203 20.95 -11.27 C:205 20.41 -13.62 C:202 19.60 -10.96 C:206 19.06 -13.31 C:103 19.06 -15.35 C:105 16.83 -16.40 C:102 18.43 -14.08 C:106 16.21 -15.14 C:9 12.89 -12.09 C:4004 16.66 -6.18 C:7001 9.93 -10.02 C:4003 18.03 -5.90 C:4005 16.51 -7.57 N 20.13 -7.25 O 18.87 -17.76 O 13.82 -8.07 O 10.48 -11.30 O 10.99 -9.10 O 15.03 -12.74 C:4008 23.15 -5.14 C:4006 20.95 -6.12 C:4001 18.08 -9.51 C:104 18.25 -16.51 C:201 18.63 -11.99 C:101 17.02 -13.97 C:8 11.87 -11.17 C:10 14.17 -11.69 C:7 12.18 -9.84 C:6 13.50 -9.43 C:11 14.48 -10.37 C:4002 18.74 -7.10 C:12 15.36 -11.35 C:4 17.02 -10.37 C:3 17.29 -11.69 N 17.79 -8.14 C:5 15.72 -9.77 C:2 16.42 -12.74 1 25 1 2 26 1 3 30 1 4 30 1 5 31 2 6 32 2 7 42 1 46 8 -2 9 30 2 9 31 1 10 11 2 10 12 1 11 13 1 12 14 2 13 34 2 14 34 1 15 17 1 15 33 2 16 18 2 16 33 1 17 35 2 18 35 1 19 36 2 19 37 1 20 22 1 20 23 1 21 27 1 21 28 1 22 41 1 23 45 1 24 31 1 24 41 1 25 33 1 26 39 1 27 36 1 28 38 1 29 37 1 29 47 1 43 32 -2 32 45 1 44 34 -1 47 35 -2 36 38 1 37 40 2 38 39 2 39 40 1 40 46 1 41 45 1 42 46 1 42 47 1 43 44 1 43 46 1 44 47 1', '47 53 C 18.08 -18.93 C 12.82 -7.10 C 24.55 -5.28 C 22.58 -3.86 O 20.37 -4.85 O 19.39 -10.02 O 16.42 -10.70 O 15.72 -8.36 C 22.34 -6.26 C 21.36 -12.59 C 20.95 -11.27 C 20.41 -13.62 C 19.60 -10.96 C 19.06 -13.31 C 19.06 -15.35 C 16.83 -16.40 C 18.43 -14.08 C 16.21 -15.14 C 12.89 -12.09 C 16.66 -6.18 C 9.93 -10.02 C 18.03 -5.90 C 16.51 -7.57 N 20.13 -7.25 O 18.87 -17.76 O 13.82 -8.07 O 10.48 -11.30 O 10.99 -9.10 O 15.03 -12.74 C 23.15 -5.14 C 20.95 -6.12 C 18.08 -9.51 C 18.25 -16.51 C 18.63 -11.99 C 17.02 -13.97 C 11.87 -11.17 C 14.17 -11.69 C 12.18 -9.84 C 13.50 -9.43 C 14.48 -10.37 C 18.74 -7.10 C 15.36 -11.35 C 17.02 -10.37 C 17.29 -11.69 N 17.79 -8.14 C 15.72 -9.77 C 16.42 -12.74 1 25 1 2 26 1 3 30 1 4 30 1 5 31 2 6 32 2 7 42 1 46 8 -2 9 30 2 9 31 1 10 11 2 10 12 1 11 13 1 12 14 2 13 34 2 14 34 1 15 17 1 15 33 2 16 18 2 16 33 1 17 35 2 18 35 1 19 36 2 19 37 1 20 22 1 20 23 1 21 27 1 21 28 1 22 41 1 23 45 1 24 31 1 24 41 1 25 33 1 26 39 1 27 36 1 28 38 1 29 37 1 29 47 1 43 32 -2 32 45 1 44 34 -1 47 35 -2 36 38 1 37 40 2 38 39 2 39 40 1 40 46 1 41 45 1 42 46 1 42 47 1 43 44 1 43 46 1 44 47 1', '47 53 C:55 18.08 -18.93 C:61 12.82 -7.10 C:27 24.55 -5.28 C:20 22.58 -3.86 O 20.37 -4.85 O 19.39 -10.02 O 16.42 -10.70 O 15.72 -8.36 C:119 22.34 -6.26 C:127 21.36 -12.59 C:129 20.95 -11.27 C:129 20.41 -13.62 C:132 19.60 -10.96 C:132 19.06 -13.31 C:113 19.06 -15.35 C:113 16.83 -16.40 C:131 18.43 -14.08 C:131 16.21 -15.14 C:94 12.89 -12.09 C:22 16.66 -6.18 C:102 9.93 -10.02 C:35 18.03 -5.90 C:47 16.51 -7.57 N 20.13 -7.25 O 18.87 -17.76 O 13.82 -8.07 O 10.48 -11.30 O 10.99 -9.10 O 15.03 -12.74 C:153 23.15 -5.14 C:172 20.95 -6.12 C:168 18.08 -9.51 C:160 18.25 -16.51 C:143 18.63 -11.99 C:132 17.02 -13.97 C:151 11.87 -11.17 C:149 14.17 -11.69 C:132 12.18 -9.84 C:143 13.50 -9.43 C:110 14.48 -10.37 C:64 18.74 -7.10 C:81 15.36 -11.35 C:63 17.02 -10.37 C:59 17.29 -11.69 N 17.79 -8.14 C:84 15.72 -9.77 C:90 16.42 -12.74 1 25 1 2 26 1 3 30 1 4 30 1 5 31 2 6 32 2 7 42 1 46 8 -2 9 30 2 9 31 1 10 11 2 10 12 1 11 13 1 12 14 2 13 34 2 14 34 1 15 17 1 15 33 2 16 18 2 16 33 1 17 35 2 18 35 1 19 36 2 19 37 1 20 22 1 20 23 1 21 27 1 21 28 1 22 41 1 23 45 1 24 31 1 24 41 1 25 33 1 26 39 1 27 36 1 28 38 1 29 37 1 29 47 1 43 32 -2 32 45 1 44 34 -1 47 35 -2 36 38 1 37 40 2 38 39 2 39 40 1 40 46 1 41 45 1 42 46 1 42 47 1 43 44 1 43 46 1 44 47 1', 'C36H38N2O9', 642.393, 'M', 'np06_1769_7', 4490, '', '', '1', 47, NULL, NULL),
(17851, 'Isoedulirin A', '', 'Flavonoids', 'Flavaglines', '', '[CH3:104001]O[c:104]7[cH:103][cH:102][c:101]([C@:2]35O[c:10]2[cH:9][c:8]1O[CH2:7001]O[c:7]1[c:6](O[CH3:6001])[c:11]2[C@:5](O)([CH:12]3O)[C@H:4]([c:201]4[cH:202][cH:203][c:204](O)[cH:205][cH:206]4)[C@H:3]5[C:3001](=O)N6[CH2:3005][CH2:3004][CH2:3003][CH:3002]6N[C:3006](=O)[CH2:3007][CH:3008]([CH3:3801])[CH3:3009])[cH:106][cH:105]7', 'COc7ccc([C@]35Oc2cc1OCOc1c(OC)c2[C@](O)(C3O)[C@H](c4ccc(O)cc4)[C@H]5C(=O)N6CCCC6NC(=O)CC(C)C)cc7', '[CH3:56]O[c:161]7[cH:114][cH:130][c:132]([C@:88]35O[c:149]2[cH:94][c:150]1O[CH2:102]O[c:132]1[c:140](O[CH3:61])[c:117]2[C@:82](O)([CH:83]3O)[C@H:62]([c:142]4[cH:132][cH:114][c:161](O)[cH:114][cH:132]4)[C@H:62]5[C:172](=O)N6[CH2:47][CH2:22][CH2:35][CH:65]6N[C:174](=O)[CH2:46][CH:27]([CH3:22])[CH3:23])[cH:130][cH:114]7', '48 54 C:104001 17.93 -17.30 C:6001 12.70 -5.52 C:3801 24.62 -14.42 C:3009 23.41 -16.52 O 23.41 -12.33 O 18.91 -11.76 O 21.47 -5.57 O 16.28 -9.11 O 15.58 -6.77 C:203 19.06 -5.78 C:205 20.44 -7.76 C:103 18.91 -13.74 C:105 16.69 -14.79 C:202 17.93 -6.58 C:206 19.30 -8.57 C:102 18.28 -12.47 C:106 16.07 -13.53 C:9 12.77 -10.50 C:3004 21.76 -8.83 C:7001 9.82 -8.42 C:3003 22.12 -10.18 C:3005 20.36 -8.75 C:3007 22.20 -14.42 N 20.95 -12.33 O 18.72 -16.14 O 13.69 -6.48 O 10.37 -9.71 O 10.88 -7.50 O 14.89 -11.15 C:3006 22.20 -13.02 C:3001 18.51 -10.42 C:204 20.32 -6.37 C:104 18.10 -14.90 C:201 18.03 -7.97 C:101 16.88 -12.36 C:8 11.74 -9.58 C:10 14.04 -10.10 C:7 12.06 -8.24 C:6 13.37 -7.83 C:11 14.35 -8.78 C:3008 23.41 -15.12 C:3002 20.95 -10.94 C:12 15.22 -9.76 C:3 17.15 -10.10 C:4 16.88 -8.78 N 19.86 -10.06 C:5 15.58 -8.17 C:2 16.28 -11.15 1 25 1 2 26 1 3 41 1 4 41 1 5 30 2 6 31 2 7 32 1 8 43 1 47 9 -2 10 14 2 10 32 1 11 15 1 11 32 2 12 16 1 12 33 2 13 17 2 13 33 1 14 34 1 15 34 2 16 35 2 17 35 1 18 36 2 18 37 1 19 21 1 19 22 1 20 27 1 20 28 1 21 42 1 22 46 1 23 30 1 23 41 1 24 30 1 24 42 1 25 33 1 26 39 1 27 36 1 28 38 1 29 37 1 29 48 1 44 31 -1 31 46 1 45 34 -2 48 35 -2 36 38 1 37 40 2 38 39 2 39 40 1 40 47 1 42 46 1 43 47 1 43 48 1 44 45 1 44 48 1 45 47 1', '48 54 C 17.93 -17.30 C 12.70 -5.52 C 24.62 -14.42 C 23.41 -16.52 O 23.41 -12.33 O 18.91 -11.76 O 21.47 -5.57 O 16.28 -9.11 O 15.58 -6.77 C 19.06 -5.78 C 20.44 -7.76 C 18.91 -13.74 C 16.69 -14.79 C 17.93 -6.58 C 19.30 -8.57 C 18.28 -12.47 C 16.07 -13.53 C 12.77 -10.50 C 21.76 -8.83 C 9.82 -8.42 C 22.12 -10.18 C 20.36 -8.75 C 22.20 -14.42 N 20.95 -12.33 O 18.72 -16.14 O 13.69 -6.48 O 10.37 -9.71 O 10.88 -7.50 O 14.89 -11.15 C 22.20 -13.02 C 18.51 -10.42 C 20.32 -6.37 C 18.10 -14.90 C 18.03 -7.97 C 16.88 -12.36 C 11.74 -9.58 C 14.04 -10.10 C 12.06 -8.24 C 13.37 -7.83 C 14.35 -8.78 C 23.41 -15.12 C 20.95 -10.94 C 15.22 -9.76 C 17.15 -10.10 C 16.88 -8.78 N 19.86 -10.06 C 15.58 -8.17 C 16.28 -11.15 1 25 1 2 26 1 3 41 1 4 41 1 5 30 2 6 31 2 7 32 1 8 43 1 47 9 -2 10 14 2 10 32 1 11 15 1 11 32 2 12 16 1 12 33 2 13 17 2 13 33 1 14 34 1 15 34 2 16 35 2 17 35 1 18 36 2 18 37 1 19 21 1 19 22 1 20 27 1 20 28 1 21 42 1 22 46 1 23 30 1 23 41 1 24 30 1 24 42 1 25 33 1 26 39 1 27 36 1 28 38 1 29 37 1 29 48 1 44 31 -1 31 46 1 45 34 -2 48 35 -2 36 38 1 37 40 2 38 39 2 39 40 1 40 47 1 42 46 1 43 47 1 43 48 1 44 45 1 44 48 1 45 47 1', '48 54 C:56 17.93 -17.30 C:61 12.70 -5.52 C:22 24.62 -14.42 C:23 23.41 -16.52 O 23.41 -12.33 O 18.91 -11.76 O 21.47 -5.57 O 16.28 -9.11 O 15.58 -6.77 C:114 19.06 -5.78 C:114 20.44 -7.76 C:114 18.91 -13.74 C:114 16.69 -14.79 C:132 17.93 -6.58 C:132 19.30 -8.57 C:130 18.28 -12.47 C:130 16.07 -13.53 C:94 12.77 -10.50 C:22 21.76 -8.83 C:102 9.82 -8.42 C:35 22.12 -10.18 C:47 20.36 -8.75 C:46 22.20 -14.42 N 20.95 -12.33 O 18.72 -16.14 O 13.69 -6.48 O 10.37 -9.71 O 10.88 -7.50 O 14.89 -11.15 C:174 22.20 -13.02 C:172 18.51 -10.42 C:161 20.32 -6.37 C:161 18.10 -14.90 C:142 18.03 -7.97 C:132 16.88 -12.36 C:150 11.74 -9.58 C:149 14.04 -10.10 C:132 12.06 -8.24 C:140 13.37 -7.83 C:117 14.35 -8.78 C:27 23.41 -15.12 C:65 20.95 -10.94 C:83 15.22 -9.76 C:62 17.15 -10.10 C:62 16.88 -8.78 N 19.86 -10.06 C:82 15.58 -8.17 C:88 16.28 -11.15 1 25 1 2 26 1 3 41 1 4 41 1 5 30 2 6 31 2 7 32 1 8 43 1 47 9 -2 10 14 2 10 32 1 11 15 1 11 32 2 12 16 1 12 33 2 13 17 2 13 33 1 14 34 1 15 34 2 16 35 2 17 35 1 18 36 2 18 37 1 19 21 1 19 22 1 20 27 1 20 28 1 21 42 1 22 46 1 23 30 1 23 41 1 24 30 1 24 42 1 25 33 1 26 39 1 27 36 1 28 38 1 29 37 1 29 48 1 44 31 -1 31 46 1 45 34 -2 48 35 -2 36 38 1 37 40 2 38 39 2 39 40 1 40 47 1 42 46 1 43 47 1 43 48 1 44 45 1 44 48 1 45 47 1', 'C36H40N2O10', 660.393, 'M', 'np06_1769_8', 4490, 'Error in the structure. OH at 4''''', '', '1', 47, NULL, NULL),
(17852, 'Edulirin B', '', 'Flavonoids', 'Flavaglines', '', '[CH3:104001]O[c:104]7[cH:105][cH:106][c:101]([C@:2]35O[c:10]2[cH:9][c:8]1O[CH2:7001]O[c:7]1[c:6](O[CH3:6001])[c:11]2[C@:5](O)([CH:12]3O)[C@@H:4]([c:201]4[cH:206][cH:205][cH:204][cH:203][cH:202]4)[C@@H:3]5[C:3001](=O)N6[CH2:3005][CH2:3004][CH2:3003][CH:3002]6N[C:3006](=O)[CH2:3007][CH:3008]([CH3:3009])[CH3:3801])[cH:102][cH:103]7', 'COc7ccc([C@]35Oc2cc1OCOc1c(OC)c2[C@](O)(C3O)[C@@H](c4ccccc4)[C@@H]5C(=O)N6CCCC6NC(=O)CC(C)C)cc7', '[CH3:56]O[c:161]7[cH:114][cH:130][c:130]([C@:87]35O[c:147]2[cH:95][c:151]1O[CH2:103]O[c:132]1[c:141](O[CH3:60])[c:111]2[C@:84](O)([CH:82]3O)[C@@H:58]([c:139]4[cH:130][cH:129][cH:128][cH:129][cH:130]4)[C@@H:58]5[C:171](=O)N6[CH2:47][CH2:21][CH2:34][CH:64]6N[C:175](=O)[CH2:46][CH:27]([CH3:23])[CH3:23])[cH:130][cH:114]7', '47 53 C:104001 17.93 -17.30 C:6001 12.70 -5.52 C:3009 23.41 -16.52 C:3801 24.62 -14.42 O 23.41 -12.33 O 18.91 -11.76 O 16.28 -9.11 O 15.58 -6.77 C:204 20.32 -6.37 C:205 20.44 -7.76 C:203 19.06 -5.78 C:206 19.30 -8.57 C:202 17.93 -6.58 C:105 16.69 -14.79 C:103 18.91 -13.74 C:106 16.07 -13.53 C:102 18.28 -12.47 C:9 12.77 -10.50 C:3004 21.76 -8.83 C:7001 9.82 -8.42 C:3003 22.12 -10.18 C:3005 20.36 -8.75 C:3007 22.20 -14.42 N 20.95 -12.33 O 18.72 -16.14 O 13.69 -6.48 O 10.37 -9.71 O 10.88 -7.50 O 14.89 -11.15 C:3006 22.20 -13.02 C:3001 18.51 -10.42 C:104 18.10 -14.90 C:201 18.03 -7.97 C:101 16.88 -12.36 C:8 11.74 -9.58 C:10 14.04 -10.10 C:7 12.06 -8.24 C:6 13.37 -7.83 C:11 14.35 -8.78 C:3008 23.41 -15.12 C:3002 20.95 -10.94 C:12 15.22 -9.76 C:3 17.15 -10.10 C:4 16.88 -8.78 N 19.86 -10.06 C:5 15.58 -8.17 C:2 16.28 -11.15 1 25 1 2 26 1 3 40 1 4 40 1 5 30 2 6 31 2 7 42 1 46 8 -2 9 10 2 9 11 1 10 12 1 11 13 2 12 33 2 13 33 1 14 16 2 14 32 1 15 17 1 15 32 2 16 34 1 17 34 2 18 35 2 18 36 1 19 21 1 19 22 1 20 27 1 20 28 1 21 41 1 22 45 1 23 30 1 23 40 1 24 30 1 24 41 1 25 32 1 26 38 1 27 35 1 28 37 1 29 36 1 29 47 1 43 31 -2 31 45 1 44 33 -1 47 34 -2 35 37 1 36 39 2 37 38 2 38 39 1 39 46 1 41 45 1 42 46 1 42 47 1 43 44 1 43 47 1 44 46 1', '47 53 C 17.93 -17.30 C 12.70 -5.52 C 23.41 -16.52 C 24.62 -14.42 O 23.41 -12.33 O 18.91 -11.76 O 16.28 -9.11 O 15.58 -6.77 C 20.32 -6.37 C 20.44 -7.76 C 19.06 -5.78 C 19.30 -8.57 C 17.93 -6.58 C 16.69 -14.79 C 18.91 -13.74 C 16.07 -13.53 C 18.28 -12.47 C 12.77 -10.50 C 21.76 -8.83 C 9.82 -8.42 C 22.12 -10.18 C 20.36 -8.75 C 22.20 -14.42 N 20.95 -12.33 O 18.72 -16.14 O 13.69 -6.48 O 10.37 -9.71 O 10.88 -7.50 O 14.89 -11.15 C 22.20 -13.02 C 18.51 -10.42 C 18.10 -14.90 C 18.03 -7.97 C 16.88 -12.36 C 11.74 -9.58 C 14.04 -10.10 C 12.06 -8.24 C 13.37 -7.83 C 14.35 -8.78 C 23.41 -15.12 C 20.95 -10.94 C 15.22 -9.76 C 17.15 -10.10 C 16.88 -8.78 N 19.86 -10.06 C 15.58 -8.17 C 16.28 -11.15 1 25 1 2 26 1 3 40 1 4 40 1 5 30 2 6 31 2 7 42 1 46 8 -2 9 10 2 9 11 1 10 12 1 11 13 2 12 33 2 13 33 1 14 16 2 14 32 1 15 17 1 15 32 2 16 34 1 17 34 2 18 35 2 18 36 1 19 21 1 19 22 1 20 27 1 20 28 1 21 41 1 22 45 1 23 30 1 23 40 1 24 30 1 24 41 1 25 32 1 26 38 1 27 35 1 28 37 1 29 36 1 29 47 1 43 31 -2 31 45 1 44 33 -1 47 34 -2 35 37 1 36 39 2 37 38 2 38 39 1 39 46 1 41 45 1 42 46 1 42 47 1 43 44 1 43 47 1 44 46 1', '47 53 C:56 17.93 -17.30 C:60 12.70 -5.52 C:23 23.41 -16.52 C:23 24.62 -14.42 O 23.41 -12.33 O 18.91 -11.76 O 16.28 -9.11 O 15.58 -6.77 C:128 20.32 -6.37 C:129 20.44 -7.76 C:129 19.06 -5.78 C:130 19.30 -8.57 C:130 17.93 -6.58 C:114 16.69 -14.79 C:114 18.91 -13.74 C:130 16.07 -13.53 C:130 18.28 -12.47 C:95 12.77 -10.50 C:21 21.76 -8.83 C:103 9.82 -8.42 C:34 22.12 -10.18 C:47 20.36 -8.75 C:46 22.20 -14.42 N 20.95 -12.33 O 18.72 -16.14 O 13.69 -6.48 O 10.37 -9.71 O 10.88 -7.50 O 14.89 -11.15 C:175 22.20 -13.02 C:171 18.51 -10.42 C:161 18.10 -14.90 C:139 18.03 -7.97 C:130 16.88 -12.36 C:151 11.74 -9.58 C:147 14.04 -10.10 C:132 12.06 -8.24 C:141 13.37 -7.83 C:111 14.35 -8.78 C:27 23.41 -15.12 C:64 20.95 -10.94 C:82 15.22 -9.76 C:58 17.15 -10.10 C:58 16.88 -8.78 N 19.86 -10.06 C:84 15.58 -8.17 C:87 16.28 -11.15 1 25 1 2 26 1 3 40 1 4 40 1 5 30 2 6 31 2 7 42 1 46 8 -2 9 10 2 9 11 1 10 12 1 11 13 2 12 33 2 13 33 1 14 16 2 14 32 1 15 17 1 15 32 2 16 34 1 17 34 2 18 35 2 18 36 1 19 21 1 19 22 1 20 27 1 20 28 1 21 41 1 22 45 1 23 30 1 23 40 1 24 30 1 24 41 1 25 32 1 26 38 1 27 35 1 28 37 1 29 36 1 29 47 1 43 31 -2 31 45 1 44 33 -1 47 34 -2 35 37 1 36 39 2 37 38 2 38 39 1 39 46 1 41 45 1 42 46 1 42 47 1 43 44 1 43 47 1 44 46 1', 'C36H40N2O9', 644.393, 'M', 'np06_1769_9', 4490, '', '', '1', 47, NULL, NULL),
(17853, 'Aglamide A', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:203001]S[CH:203]=[CH:202][C:201](=O)N[CH:101]1[CH2:102][CH2:103][CH2:104]N1[C:9](=O)[CH:8]=[CH:7][c:1]2[cH:6][cH:5][cH:4][cH:3][cH:2]2', 'CSC=CC(=O)NC1CCCN1C(=O)C=Cc2ccccc2', '[CH3:15]S[CH:144]=[CH:116][C:164](=O)N[CH:64]1[CH2:35][CH2:22][CH2:47]N1[C:167](=O)[CH:118]=[CH:144][c:135]2[cH:129][cH:129][cH:130][cH:129][cH:129]2', '22 23 C:203001 12.52 -8.37 O 17.55 -7.99 O 21.99 -12.77 C:203 14.89 -8.86 C:202 15.91 -9.79 C:8 19.57 -12.77 C:7 18.36 -12.07 C:4 14.70 -14.17 C:5 14.70 -12.77 C:3 15.91 -14.87 C:6 15.91 -12.07 C:2 17.13 -14.17 C:103 21.47 -8.52 C:102 20.06 -8.52 C:104 21.90 -9.85 N 18.31 -10.29 S 13.56 -9.30 C:201 17.27 -9.35 C:9 20.78 -12.07 C:1 17.13 -12.77 C:101 19.64 -9.85 N 20.78 -10.67 1 17 1 2 18 2 3 19 2 4 5 2 4 17 1 5 18 1 6 7 2 6 19 1 7 20 1 8 9 2 8 10 1 9 11 1 10 12 2 11 20 2 12 20 1 13 14 1 13 15 1 14 21 1 15 22 1 16 18 1 16 21 1 19 22 1 21 22 1', '22 23 C 12.52 -8.37 O 17.55 -7.99 O 21.99 -12.77 C 14.89 -8.86 C 15.91 -9.79 C 19.57 -12.77 C 18.36 -12.07 C 14.70 -14.17 C 14.70 -12.77 C 15.91 -14.87 C 15.91 -12.07 C 17.13 -14.17 C 21.47 -8.52 C 20.06 -8.52 C 21.90 -9.85 N 18.31 -10.29 S 13.56 -9.30 C 17.27 -9.35 C 20.78 -12.07 C 17.13 -12.77 C 19.64 -9.85 N 20.78 -10.67 1 17 1 2 18 2 3 19 2 4 5 2 4 17 1 5 18 1 6 7 2 6 19 1 7 20 1 8 9 2 8 10 1 9 11 1 10 12 2 11 20 2 12 20 1 13 14 1 13 15 1 14 21 1 15 22 1 16 18 1 16 21 1 19 22 1 21 22 1', '22 23 C:15 12.52 -8.37 O 17.55 -7.99 O 21.99 -12.77 C:144 14.89 -8.86 C:116 15.91 -9.79 C:118 19.57 -12.77 C:144 18.36 -12.07 C:130 14.70 -14.17 C:129 14.70 -12.77 C:129 15.91 -14.87 C:129 15.91 -12.07 C:129 17.13 -14.17 C:22 21.47 -8.52 C:35 20.06 -8.52 C:47 21.90 -9.85 N 18.31 -10.29 S 13.56 -9.30 C:164 17.27 -9.35 C:167 20.78 -12.07 C:135 17.13 -12.77 C:64 19.64 -9.85 N 20.78 -10.67 1 17 1 2 18 2 3 19 2 4 5 2 4 17 1 5 18 1 6 7 2 6 19 1 7 20 1 8 9 2 8 10 1 9 11 1 10 12 2 11 20 2 12 20 1 13 14 1 13 15 1 14 21 1 15 22 1 16 18 1 16 21 1 19 22 1 21 22 1', 'C17H20N2O2S', 316.26, 'C', 'np06_1769_10', 4490, '', '', '1', 47, NULL, NULL),
(17854, 'Aglamide B', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:203001]S(=O)[CH:203]=[CH:202][C:201](=O)N[CH:101]1[CH2:102][CH2:103][CH2:104]N1[C:9](=O)[CH:8]=[CH:7][c:1]2[cH:2][cH:3][cH:4][cH:5][cH:6]2', 'CS(=O)C=CC(=O)NC1CCCN1C(=O)C=Cc2ccccc2', '[CH3:35]S(=O)[CH:150]=[CH:128][C:163](=O)N[CH:64]1[CH2:40][CH2:22][CH2:47]N1[C:166](=O)[CH:121]=[CH:142][c:136]2[cH:129][cH:129][cH:130][cH:129][cH:129]2', '23 24 C:203001 12.53 -8.37 O 17.55 -7.99 O 21.99 -12.78 O 13.28 -10.68 C:8 19.57 -12.78 C:202 15.92 -9.79 C:7 18.36 -12.08 C:203 14.90 -8.86 C:4 14.71 -14.18 C:3 15.92 -14.88 C:5 14.71 -12.78 C:2 17.13 -14.18 C:6 15.92 -12.08 C:103 21.47 -8.52 C:102 20.06 -8.52 C:104 21.90 -9.85 N 18.31 -10.30 C:201 17.27 -9.35 C:9 20.78 -12.08 C:1 17.13 -12.78 C:101 19.64 -9.85 N 20.78 -10.68 S 13.57 -9.30 1 23 1 2 18 2 3 19 2 4 23 2 5 7 2 5 19 1 6 8 2 6 18 1 7 20 1 8 23 1 9 10 1 9 11 2 10 12 2 11 13 1 12 20 1 13 20 2 14 15 1 14 16 1 15 21 1 16 22 1 17 18 1 17 21 1 19 22 1 21 22 1', '23 24 C 12.53 -8.37 O 17.55 -7.99 O 21.99 -12.78 O 13.28 -10.68 C 19.57 -12.78 C 15.92 -9.79 C 18.36 -12.08 C 14.90 -8.86 C 14.71 -14.18 C 15.92 -14.88 C 14.71 -12.78 C 17.13 -14.18 C 15.92 -12.08 C 21.47 -8.52 C 20.06 -8.52 C 21.90 -9.85 N 18.31 -10.30 C 17.27 -9.35 C 20.78 -12.08 C 17.13 -12.78 C 19.64 -9.85 N 20.78 -10.68 S 13.57 -9.30 1 23 1 2 18 2 3 19 2 4 23 2 5 7 2 5 19 1 6 8 2 6 18 1 7 20 1 8 23 1 9 10 1 9 11 2 10 12 2 11 13 1 12 20 1 13 20 2 14 15 1 14 16 1 15 21 1 16 22 1 17 18 1 17 21 1 19 22 1 21 22 1', '23 24 C:35 12.53 -8.37 O 17.55 -7.99 O 21.99 -12.78 O 13.28 -10.68 C:121 19.57 -12.78 C:128 15.92 -9.79 C:142 18.36 -12.08 C:150 14.90 -8.86 C:130 14.71 -14.18 C:129 15.92 -14.88 C:129 14.71 -12.78 C:129 17.13 -14.18 C:129 15.92 -12.08 C:22 21.47 -8.52 C:40 20.06 -8.52 C:47 21.90 -9.85 N 18.31 -10.30 C:163 17.27 -9.35 C:166 20.78 -12.08 C:136 17.13 -12.78 C:64 19.64 -9.85 N 20.78 -10.68 S 13.57 -9.30 1 23 1 2 18 2 3 19 2 4 23 2 5 7 2 5 19 1 6 8 2 6 18 1 7 20 1 8 23 1 9 10 1 9 11 2 10 12 2 11 13 1 12 20 1 13 20 2 14 15 1 14 16 1 15 21 1 16 22 1 17 18 1 17 21 1 19 22 1 21 22 1', 'C17H20N2O3S', 332.26, 'P', 'np06_1769_11', 4490, '', '', '1', 47, NULL, NULL),
(17855, 'Aglamide C', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:204][CH:203]([CH3:205])[CH2:202][C:201](=O)N[CH:101]1[CH2:102][CH2:103][CH2:104]N1[C:9](=O)[CH:8]=[CH:7][c:1]2[cH:6][cH:5][cH:4][cH:3][cH:2]2', 'CC(C)CC(=O)NC1CCCN1C(=O)C=Cc2ccccc2', '[CH3:23][CH:26]([CH3:22])[CH2:46][C:172](=O)N[CH:63]1[CH2:34][CH2:21][CH2:46]N1[C:166](=O)[CH:118]=[CH:143][c:135]2[cH:128][cH:129][cH:130][cH:129][cH:128]2', '22 23 C:204 13.01 -9.51 C:205 14.66 -7.73 O 17.00 -8.22 O 21.44 -13.00 C:8 19.02 -13.00 C:7 17.81 -12.30 C:4 14.16 -14.41 C:5 14.16 -13.00 C:3 15.37 -15.11 C:6 15.37 -12.30 C:2 16.58 -14.41 C:103 20.92 -8.75 C:102 19.51 -8.75 C:104 21.35 -10.08 C:202 15.37 -10.02 N 17.76 -10.53 C:201 16.72 -9.58 C:9 20.23 -12.30 C:1 16.58 -13.00 C:203 14.35 -9.09 C:101 19.09 -10.08 N 20.23 -10.91 1 20 1 2 20 1 3 17 2 4 18 2 5 6 2 5 18 1 6 19 1 7 8 2 7 9 1 8 10 1 9 11 2 10 19 2 11 19 1 12 13 1 12 14 1 13 21 1 14 22 1 15 17 1 15 20 1 16 17 1 16 21 1 18 22 1 21 22 1', '22 23 C 13.01 -9.51 C 14.66 -7.73 O 17.00 -8.22 O 21.44 -13.00 C 19.02 -13.00 C 17.81 -12.30 C 14.16 -14.41 C 14.16 -13.00 C 15.37 -15.11 C 15.37 -12.30 C 16.58 -14.41 C 20.92 -8.75 C 19.51 -8.75 C 21.35 -10.08 C 15.37 -10.02 N 17.76 -10.53 C 16.72 -9.58 C 20.23 -12.30 C 16.58 -13.00 C 14.35 -9.09 C 19.09 -10.08 N 20.23 -10.91 1 20 1 2 20 1 3 17 2 4 18 2 5 6 2 5 18 1 6 19 1 7 8 2 7 9 1 8 10 1 9 11 2 10 19 2 11 19 1 12 13 1 12 14 1 13 21 1 14 22 1 15 17 1 15 20 1 16 17 1 16 21 1 18 22 1 21 22 1', '22 23 C:23 13.01 -9.51 C:22 14.66 -7.73 O 17.00 -8.22 O 21.44 -13.00 C:118 19.02 -13.00 C:143 17.81 -12.30 C:130 14.16 -14.41 C:129 14.16 -13.00 C:129 15.37 -15.11 C:128 15.37 -12.30 C:128 16.58 -14.41 C:21 20.92 -8.75 C:34 19.51 -8.75 C:46 21.35 -10.08 C:46 15.37 -10.02 N 17.76 -10.53 C:172 16.72 -9.58 C:166 20.23 -12.30 C:135 16.58 -13.00 C:26 14.35 -9.09 C:63 19.09 -10.08 N 20.23 -10.91 1 20 1 2 20 1 3 17 2 4 18 2 5 6 2 5 18 1 6 19 1 7 8 2 7 9 1 8 10 1 9 11 2 10 19 2 11 19 1 12 13 1 12 14 1 13 21 1 14 22 1 15 17 1 15 20 1 16 17 1 16 21 1 18 22 1 21 22 1', 'C18H24N2O2', 300.205, 'C', 'np06_1769_12', 4490, '', '', '1', 47, NULL, NULL),
(17856, 'Aglamide D', '', 'Aromatics', 'Phenyl-alkanoids', 'Phenylpropanoids', '[CH3:101001]O[CH:101]1[CH2:102][CH2:103][CH2:104]N1[C:9](=O)[CH:8]=[CH:7][c:1]2[cH:2][cH:3][cH:4][cH:5][cH:6]2', 'COC1CCCN1C(=O)C=Cc2ccccc2', '[CH3:54]O[CH:89]1[CH2:31][CH2:21][CH2:47]N1[C:167](=O)[CH:120]=[CH:142][c:135]2[cH:129][cH:130][cH:131][cH:130][cH:129]2', '17 18 C:101001 16.14 -9.10 O 20.87 -12.49 C:8 18.45 -12.49 C:7 17.24 -11.79 C:4 13.59 -13.90 C:3 14.80 -14.60 C:5 13.59 -12.49 C:2 16.01 -13.90 C:6 14.80 -11.79 C:103 20.35 -8.25 C:102 18.94 -8.25 C:104 20.78 -9.57 O 17.19 -10.02 C:9 19.66 -11.79 C:1 16.01 -12.49 C:101 18.52 -9.57 N 19.66 -10.40 1 13 1 2 14 2 3 4 2 3 14 1 4 15 1 5 6 1 5 7 2 6 8 2 7 9 1 8 15 1 9 15 2 10 11 1 10 12 1 11 16 1 12 17 1 13 16 1 14 17 1 16 17 1', '17 18 C 16.14 -9.10 O 20.87 -12.49 C 18.45 -12.49 C 17.24 -11.79 C 13.59 -13.90 C 14.80 -14.60 C 13.59 -12.49 C 16.01 -13.90 C 14.80 -11.79 C 20.35 -8.25 C 18.94 -8.25 C 20.78 -9.57 O 17.19 -10.02 C 19.66 -11.79 C 16.01 -12.49 C 18.52 -9.57 N 19.66 -10.40 1 13 1 2 14 2 3 4 2 3 14 1 4 15 1 5 6 1 5 7 2 6 8 2 7 9 1 8 15 1 9 15 2 10 11 1 10 12 1 11 16 1 12 17 1 13 16 1 14 17 1 16 17 1', '17 18 C:54 16.14 -9.10 O 20.87 -12.49 C:120 18.45 -12.49 C:142 17.24 -11.79 C:131 13.59 -13.90 C:130 14.80 -14.60 C:130 13.59 -12.49 C:129 16.01 -13.90 C:129 14.80 -11.79 C:21 20.35 -8.25 C:31 18.94 -8.25 C:47 20.78 -9.57 O 17.19 -10.02 C:167 19.66 -11.79 C:135 16.01 -12.49 C:89 18.52 -9.57 N 19.66 -10.40 1 13 1 2 14 2 3 4 2 3 14 1 4 15 1 5 6 1 5 7 2 6 8 2 7 9 1 8 15 1 9 15 2 10 11 1 10 12 1 11 16 1 12 17 1 13 16 1 14 17 1 16 17 1', 'C14H17NO2', 231.155, 'C', 'np06_1769_13', 4490, '', '', '1', 47, NULL, NULL),
(17857, 'Eupalinilide M', '8α-(40-hydroxytigloyloxy)-3β,14-dihydroxy-1αH-7αHcadina-4Z-11(13)-dien-6,12-olide', 'Terpenoids', 'Sesquiterpenoids', 'Cadinanes', '[H][C@@:1]13[CH2:2][C@H:3](O)[C:4]([CH3:14])=[CH:5][C@@:6]12O[C:12](=O)[C:11](=[CH2:13])[C@:7]2([H])[C@@H:8](O[C:8001](=O)[C:8002]([CH3:8201])=[CH:8003][CH2:8004]O)[CH2:9][C@H:10]3[CH2:15]O', '[H][C@@]13C[C@H](O)C(C)=C[C@@]12OC(=O)C(=C)[C@]2([H])[C@@H](OC(=O)C(C)=CCO)C[C@H]3CO', '[H][C@@:36]13[CH2:38][C@H:70](O)[C:139]([CH3:19])=[CH:124][C@@:71]12O[C:169](=O)[C:138](=[CH2:127])[C@:45]2([H])[C@@H:70](O[C:166](=O)[C:127]([CH3:12])=[CH:142][CH2:58]O)[CH2:32][C@H:48]3[CH2:64]O', '29 31 H 14.20 -9.27 H 16.32 -13.08 C:13 16.00 -15.12 C:8201 20.40 -13.90 C:14 10.42 -12.51 O 19.16 -10.41 O 13.28 -15.38 O 24.03 -11.84 O 16.71 -7.47 O 10.42 -9.71 C:8003 21.60 -11.84 C:5 12.92 -12.58 C:8004 22.81 -12.51 C:15 15.49 -8.17 C:9 16.76 -10.38 C:2 12.92 -9.64 O 17.97 -12.51 O 13.25 -13.18 C:8002 20.40 -12.51 C:4 11.64 -11.84 C:11 15.17 -13.96 C:8001 19.16 -11.84 C:12 13.93 -14.11 C:3 11.64 -10.38 C:10 15.49 -9.64 C:8 16.76 -11.84 C:1 14.20 -10.38 C:7 15.49 -12.58 C:6 14.20 -11.84 27 1 -2 28 2 -2 3 21 2 4 19 1 5 20 1 6 22 2 7 23 2 8 13 1 9 14 1 24 10 -1 11 13 1 11 19 2 12 20 2 12 29 1 25 14 -2 15 25 1 15 26 1 16 24 1 16 27 1 17 22 1 26 17 -2 18 23 1 29 18 -2 19 22 1 20 24 1 21 23 1 21 28 1 25 27 1 26 28 1 27 29 1 28 29 1', '29 31 H 14.20 -9.27 H 16.32 -13.08 C 16.00 -15.12 C 20.40 -13.90 C 10.42 -12.51 O 19.16 -10.41 O 13.28 -15.38 O 24.03 -11.84 O 16.71 -7.47 O 10.42 -9.71 C 21.60 -11.84 C 12.92 -12.58 C 22.81 -12.51 C 15.49 -8.17 C 16.76 -10.38 C 12.92 -9.64 O 17.97 -12.51 O 13.25 -13.18 C 20.40 -12.51 C 11.64 -11.84 C 15.17 -13.96 C 19.16 -11.84 C 13.93 -14.11 C 11.64 -10.38 C 15.49 -9.64 C 16.76 -11.84 C 14.20 -10.38 C 15.49 -12.58 C 14.20 -11.84 27 1 -2 28 2 -2 3 21 2 4 19 1 5 20 1 6 22 2 7 23 2 8 13 1 9 14 1 24 10 -1 11 13 1 11 19 2 12 20 2 12 29 1 25 14 -2 15 25 1 15 26 1 16 24 1 16 27 1 17 22 1 26 17 -2 18 23 1 29 18 -2 19 22 1 20 24 1 21 23 1 21 28 1 25 27 1 26 28 1 27 29 1 28 29 1', '29 31 H 14.20 -9.27 H 16.32 -13.08 C:127 16.00 -15.12 C:12 20.40 -13.90 C:19 10.42 -12.51 O 19.16 -10.41 O 13.28 -15.38 O 24.03 -11.84 O 16.71 -7.47 O 10.42 -9.71 C:142 21.60 -11.84 C:124 12.92 -12.58 C:58 22.81 -12.51 C:64 15.49 -8.17 C:32 16.76 -10.38 C:38 12.92 -9.64 O 17.97 -12.51 O 13.25 -13.18 C:127 20.40 -12.51 C:139 11.64 -11.84 C:138 15.17 -13.96 C:166 19.16 -11.84 C:169 13.93 -14.11 C:70 11.64 -10.38 C:48 15.49 -9.64 C:70 16.76 -11.84 C:36 14.20 -10.38 C:45 15.49 -12.58 C:71 14.20 -11.84 27 1 -2 28 2 -2 3 21 2 4 19 1 5 20 1 6 22 2 7 23 2 8 13 1 9 14 1 24 10 -1 11 13 1 11 19 2 12 20 2 12 29 1 25 14 -2 15 25 1 15 26 1 16 24 1 16 27 1 17 22 1 26 17 -2 18 23 1 29 18 -2 19 22 1 20 24 1 21 23 1 21 28 1 25 27 1 26 28 1 27 29 1 28 29 1', 'C20H26O7', 378.226, 'D', 'bse08_741_1', 4491, '', '', '1', 47, NULL, NULL),
(17858, 'Kadlongirins A', '', 'Lignans', 'Lignans', '7-7-Monoepoxylignans', '[CH3:4001]O[c:4]3[cH:5][cH:6][c:1]([C@:7]2(O[CH3:7001])O[C@@H:107]([c:101]1[cH:106][c:105](O[CH3:105001])[c:104](O[CH3:104001])[c:103](O[CH3:103001])[cH:102]1)[C@H:108]([CH3:109])[C@@:8]2([CH3:9])O)[cH:2][c:3]3O[CH3:3001]', 'COc3ccc([C@]2(OC)O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H](C)[C@@]2(C)O)cc3OC', '[CH3:56]O[c:150]3[cH:112][cH:122][c:131]([C@:114]2(O[CH3:51])O[C@@H:89]([c:139]1[cH:106][c:155](O[CH3:57])[c:139](O[CH3:61])[c:155](O[CH3:57])[cH:106]1)[C@H:50]([CH3:9])[C@@:84]2([CH3:19])O)[cH:113][c:150]3O[CH3:56]', '32 34 C:4001 19.71 -4.55 C:3001 16.01 -4.09 C:105001 14.21 -16.84 C:103001 20.66 -16.98 C:104001 17.41 -18.78 C:7001 18.96 -10.68 C:109 14.03 -12.69 C:9 15.04 -9.21 O 13.87 -10.82 C:5 18.84 -7.22 C:6 18.40 -8.55 C:106 16.09 -14.81 C:102 18.40 -14.05 C:2 16.09 -7.80 O 18.34 -4.84 O 15.57 -5.43 O 15.57 -17.15 O 20.21 -15.66 O 18.34 -17.74 O 17.90 -9.74 O 17.41 -11.30 C:101 17.03 -13.76 C:4 17.90 -6.18 C:3 16.52 -6.47 C:105 16.52 -16.12 C:103 18.84 -15.37 C:1 17.03 -8.84 C:104 17.90 -16.41 C:108 15.25 -12.00 C:107 16.59 -12.42 C:8 15.25 -10.60 C:7 16.59 -10.17 1 15 1 2 16 1 3 17 1 4 18 1 5 19 1 6 20 1 29 7 -2 31 8 -2 31 9 -1 10 11 1 10 23 2 11 27 2 12 22 1 12 25 2 13 22 2 13 26 1 14 24 2 14 27 1 15 23 1 16 24 1 17 25 1 18 26 1 19 28 1 32 20 -1 21 30 1 21 32 1 30 22 -1 23 24 1 25 28 1 26 28 2 32 27 -2 29 30 1 29 31 1 31 32 1', '32 34 C 19.71 -4.55 C 16.01 -4.09 C 14.21 -16.84 C 20.66 -16.98 C 17.41 -18.78 C 18.96 -10.68 C 14.03 -12.69 C 15.04 -9.21 O 13.87 -10.82 C 18.84 -7.22 C 18.40 -8.55 C 16.09 -14.81 C 18.40 -14.05 C 16.09 -7.80 O 18.34 -4.84 O 15.57 -5.43 O 15.57 -17.15 O 20.21 -15.66 O 18.34 -17.74 O 17.90 -9.74 O 17.41 -11.30 C 17.03 -13.76 C 17.90 -6.18 C 16.52 -6.47 C 16.52 -16.12 C 18.84 -15.37 C 17.03 -8.84 C 17.90 -16.41 C 15.25 -12.00 C 16.59 -12.42 C 15.25 -10.60 C 16.59 -10.17 1 15 1 2 16 1 3 17 1 4 18 1 5 19 1 6 20 1 29 7 -2 31 8 -2 31 9 -1 10 11 1 10 23 2 11 27 2 12 22 1 12 25 2 13 22 2 13 26 1 14 24 2 14 27 1 15 23 1 16 24 1 17 25 1 18 26 1 19 28 1 32 20 -1 21 30 1 21 32 1 30 22 -1 23 24 1 25 28 1 26 28 2 32 27 -2 29 30 1 29 31 1 31 32 1', '32 34 C:56 19.71 -4.55 C:56 16.01 -4.09 C:57 14.21 -16.84 C:57 20.66 -16.98 C:61 17.41 -18.78 C:51 18.96 -10.68 C:9 14.03 -12.69 C:19 15.04 -9.21 O 13.87 -10.82 C:112 18.84 -7.22 C:122 18.40 -8.55 C:106 16.09 -14.81 C:106 18.40 -14.05 C:113 16.09 -7.80 O 18.34 -4.84 O 15.57 -5.43 O 15.57 -17.15 O 20.21 -15.66 O 18.34 -17.74 O 17.90 -9.74 O 17.41 -11.30 C:139 17.03 -13.76 C:150 17.90 -6.18 C:150 16.52 -6.47 C:155 16.52 -16.12 C:155 18.84 -15.37 C:131 17.03 -8.84 C:139 17.90 -16.41 C:50 15.25 -12.00 C:89 16.59 -12.42 C:84 15.25 -10.60 C:114 16.59 -10.17 1 15 1 2 16 1 3 17 1 4 18 1 5 19 1 6 20 1 29 7 -2 31 8 -2 31 9 -1 10 11 1 10 23 2 11 27 2 12 22 1 12 25 2 13 22 2 13 26 1 14 24 2 14 27 1 15 23 1 16 24 1 17 25 1 18 26 1 19 28 1 32 20 -1 21 30 1 21 32 1 30 22 -1 23 24 1 25 28 1 26 28 2 32 27 -2 29 30 1 29 31 1 31 32 1', 'C24H32O8', 448.252, 'M', 'cpb08_1143_1', 4492, '', '', '1', 47, NULL, NULL),
(17859, 'Kadlongirins B', '', 'Lignans', 'Lignans', '7-7-Monoepoxylignans', '[CH3:4001]O[c:4]4[cH:5][cH:6][c:1]([C@:7]3(O[CH3:7001])O[C@@H:107]([c:101]1[cH:102][c:103](O[CH3:103001])[c:104](O[CH3:104001])[c:105](O[CH3:105001])[cH:106]1)[C@@:108]2([CH3:109])O[C@:8]23[CH3:9])[cH:2][c:3]4O[CH3:3001]', 'COc4ccc([C@]3(OC)O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@]2(C)O[C@]23C)cc4OC', '[CH3:57]O[c:150]4[cH:112][cH:122][c:130]([C@:109]3(O[CH3:51])O[C@@H:88]([c:136]1[cH:107][c:155](O[CH3:57])[c:140](O[CH3:61])[c:155](O[CH3:57])[cH:107]1)[C@@:71]2([CH3:13])O[C@:74]23[CH3:11])[cH:113][c:151]4O[CH3:56]', '32 35 C:4001 19.63 -4.55 C:3001 15.93 -4.09 C:103001 20.58 -16.96 C:105001 14.13 -16.82 C:104001 17.33 -18.76 C:7001 18.88 -10.66 C:109 13.95 -12.67 C:9 14.04 -9.76 C:5 18.76 -7.21 C:6 18.32 -8.53 C:102 18.32 -14.03 C:106 16.01 -14.79 C:2 16.01 -7.79 O 18.26 -4.84 O 15.49 -5.43 O 20.13 -15.64 O 15.49 -17.13 O 18.26 -17.72 O 17.82 -9.72 O 17.33 -11.28 O 13.95 -11.31 C:101 16.95 -13.74 C:4 17.82 -6.18 C:3 16.44 -6.47 C:103 18.76 -15.35 C:105 16.44 -16.10 C:1 16.95 -8.82 C:104 17.82 -16.39 C:107 16.51 -12.40 C:108 15.17 -11.98 C:8 15.17 -10.58 C:7 16.51 -10.15 1 14 1 2 15 1 3 16 1 4 17 1 5 18 1 6 19 1 30 7 -2 31 8 -2 9 10 1 9 23 2 10 27 2 11 22 2 11 25 1 12 22 1 12 26 2 13 24 2 13 27 1 14 23 1 15 24 1 16 25 1 17 26 1 18 28 1 32 19 -1 20 29 1 20 32 1 21 30 1 21 31 1 29 22 -1 23 24 1 25 28 2 26 28 1 32 27 -2 29 30 1 30 31 1 31 32 1', '32 35 C 19.63 -4.55 C 15.93 -4.09 C 20.58 -16.96 C 14.13 -16.82 C 17.33 -18.76 C 18.88 -10.66 C 13.95 -12.67 C 14.04 -9.76 C 18.76 -7.21 C 18.32 -8.53 C 18.32 -14.03 C 16.01 -14.79 C 16.01 -7.79 O 18.26 -4.84 O 15.49 -5.43 O 20.13 -15.64 O 15.49 -17.13 O 18.26 -17.72 O 17.82 -9.72 O 17.33 -11.28 O 13.95 -11.31 C 16.95 -13.74 C 17.82 -6.18 C 16.44 -6.47 C 18.76 -15.35 C 16.44 -16.10 C 16.95 -8.82 C 17.82 -16.39 C 16.51 -12.40 C 15.17 -11.98 C 15.17 -10.58 C 16.51 -10.15 1 14 1 2 15 1 3 16 1 4 17 1 5 18 1 6 19 1 30 7 -2 31 8 -2 9 10 1 9 23 2 10 27 2 11 22 2 11 25 1 12 22 1 12 26 2 13 24 2 13 27 1 14 23 1 15 24 1 16 25 1 17 26 1 18 28 1 32 19 -1 20 29 1 20 32 1 21 30 1 21 31 1 29 22 -1 23 24 1 25 28 2 26 28 1 32 27 -2 29 30 1 30 31 1 31 32 1', '32 35 C:57 19.63 -4.55 C:56 15.93 -4.09 C:57 20.58 -16.96 C:57 14.13 -16.82 C:61 17.33 -18.76 C:51 18.88 -10.66 C:13 13.95 -12.67 C:11 14.04 -9.76 C:112 18.76 -7.21 C:122 18.32 -8.53 C:107 18.32 -14.03 C:107 16.01 -14.79 C:113 16.01 -7.79 O 18.26 -4.84 O 15.49 -5.43 O 20.13 -15.64 O 15.49 -17.13 O 18.26 -17.72 O 17.82 -9.72 O 17.33 -11.28 O 13.95 -11.31 C:136 16.95 -13.74 C:150 17.82 -6.18 C:151 16.44 -6.47 C:155 18.76 -15.35 C:155 16.44 -16.10 C:130 16.95 -8.82 C:140 17.82 -16.39 C:88 16.51 -12.40 C:71 15.17 -11.98 C:74 15.17 -10.58 C:109 16.51 -10.15 1 14 1 2 15 1 3 16 1 4 17 1 5 18 1 6 19 1 30 7 -2 31 8 -2 9 10 1 9 23 2 10 27 2 11 22 2 11 25 1 12 22 1 12 26 2 13 24 2 13 27 1 14 23 1 15 24 1 16 25 1 17 26 1 18 28 1 32 19 -1 20 29 1 20 32 1 21 30 1 21 31 1 29 22 -1 23 24 1 25 28 2 26 28 1 32 27 -2 29 30 1 30 31 1 31 32 1', 'C24H30O8', 446.252, 'M', 'cpb08_1143_2', 4492, '', '', '1', 47, NULL, NULL),
(17860, '2,7-dihydroxy-11,12-dehydrocalamenene', '', 'Terpenoids', 'Sesquiterpenoids', 'Calamenenes', '[CH2:12]=[C:11]([CH3:13])[C@@H:7]2[CH2:8][C@@H:9](O)[C@H:10]([CH3:15])[c:1]1[cH:2][c:3](O)[c:4]([CH3:14])[cH:5][c:6]12', 'C=C(C)[C@@H]2C[C@@H](O)[C@H](C)c1cc(O)c(C)cc12', '[CH2:114]=[C:150]([CH3:20])[C@@H:45]2[CH2:33][C@@H:72](O)[C@H:42]([CH3:22])[c:140]1[cH:115][c:155](O)[c:123]([CH3:16])[cH:132][c:128]12', '17 18 C:12 19.69 -14.57 C:13 17.27 -14.57 C:14 13.63 -12.45 C:15 18.47 -8.25 O 13.63 -9.65 O 20.90 -9.65 C:5 16.06 -12.45 C:2 16.06 -9.65 C:8 19.69 -11.73 C:11 18.47 -13.87 C:4 14.84 -11.73 C:3 14.84 -10.34 C:1 17.27 -10.34 C:6 17.27 -11.73 C:10 18.47 -9.65 C:9 19.69 -10.34 C:7 18.47 -12.45 1 10 2 2 10 1 3 11 1 15 4 -1 5 12 1 16 6 -2 7 11 2 7 14 1 8 12 2 8 13 1 9 16 1 9 17 1 17 10 -1 11 12 1 13 14 2 13 15 1 14 17 1 15 16 1', '17 18 C 19.69 -14.57 C 17.27 -14.57 C 13.63 -12.45 C 18.47 -8.25 O 13.63 -9.65 O 20.90 -9.65 C 16.06 -12.45 C 16.06 -9.65 C 19.69 -11.73 C 18.47 -13.87 C 14.84 -11.73 C 14.84 -10.34 C 17.27 -10.34 C 17.27 -11.73 C 18.47 -9.65 C 19.69 -10.34 C 18.47 -12.45 1 10 2 2 10 1 3 11 1 15 4 -1 5 12 1 16 6 -2 7 11 2 7 14 1 8 12 2 8 13 1 9 16 1 9 17 1 17 10 -1 11 12 1 13 14 2 13 15 1 14 17 1 15 16 1', '17 18 C:114 19.69 -14.57 C:20 17.27 -14.57 C:16 13.63 -12.45 C:22 18.47 -8.25 O 13.63 -9.65 O 20.90 -9.65 C:132 16.06 -12.45 C:115 16.06 -9.65 C:33 19.69 -11.73 C:150 18.47 -13.87 C:123 14.84 -11.73 C:155 14.84 -10.34 C:140 17.27 -10.34 C:128 17.27 -11.73 C:42 18.47 -9.65 C:72 19.69 -10.34 C:45 18.47 -12.45 1 10 2 2 10 1 3 11 1 15 4 -1 5 12 1 16 6 -2 7 11 2 7 14 1 8 12 2 8 13 1 9 16 1 9 17 1 17 10 -1 11 12 1 13 14 2 13 15 1 14 17 1 15 16 1', 'C15H20O2', 232.159, 'M', 'cpb08_1143_3', 4492, '', '', '1', 47, NULL, NULL),
(17861, '(+)-comosol', '', 'Terpenoids', 'Sesquiterpenoids', 'Eudesmanes', '[H][C@@:5]12[CH2:6][C:7](=[C:11]([CH3:12])[CH2:13]O)[CH2:8][CH2:9][C@@:10]1([CH3:14])[C@H:1](O)[CH2:2][CH2:3][C:4]2=[CH2:15]', '[H][C@@]12CC(=C(C)CO)CC[C@@]1(C)[C@H](O)CCC2=C', '[H][C@@:48]12[CH2:28][C:137](=[C:125]([CH3:16])[CH2:63]O)[CH2:25][CH2:38][C@@:41]1([CH3:10])[C@H:79](O)[CH2:31][CH2:34][C:149]2=[CH2:107]', '18 19 H 16.05 -13.14 C:15 14.82 -14.26 C:12 19.74 -14.26 C:14 16.05 -9.27 O 20.96 -10.75 O 14.82 -8.58 C:13 20.96 -12.13 C:3 13.58 -12.13 C:8 18.54 -10.70 C:2 13.58 -10.70 C:9 17.28 -9.98 C:6 17.28 -12.84 C:4 14.82 -12.84 C:11 19.74 -12.84 C:7 18.54 -12.13 C:1 14.82 -9.98 C:5 16.05 -12.13 C:10 16.05 -10.70 17 1 -2 2 13 2 3 14 1 18 4 -1 5 7 1 16 6 -1 7 14 1 8 10 1 8 13 1 9 11 1 9 15 1 10 16 1 11 18 1 12 15 1 12 17 1 13 17 1 14 15 2 16 18 1 17 18 1', '18 19 H 16.05 -13.14 C 14.82 -14.26 C 19.74 -14.26 C 16.05 -9.27 O 20.96 -10.75 O 14.82 -8.58 C 20.96 -12.13 C 13.58 -12.13 C 18.54 -10.70 C 13.58 -10.70 C 17.28 -9.98 C 17.28 -12.84 C 14.82 -12.84 C 19.74 -12.84 C 18.54 -12.13 C 14.82 -9.98 C 16.05 -12.13 C 16.05 -10.70 17 1 -2 2 13 2 3 14 1 18 4 -1 5 7 1 16 6 -1 7 14 1 8 10 1 8 13 1 9 11 1 9 15 1 10 16 1 11 18 1 12 15 1 12 17 1 13 17 1 14 15 2 16 18 1 17 18 1', '18 19 H 16.05 -13.14 C:107 14.82 -14.26 C:16 19.74 -14.26 C:10 16.05 -9.27 O 20.96 -10.75 O 14.82 -8.58 C:63 20.96 -12.13 C:34 13.58 -12.13 C:25 18.54 -10.70 C:31 13.58 -10.70 C:38 17.28 -9.98 C:28 17.28 -12.84 C:149 14.82 -12.84 C:125 19.74 -12.84 C:137 18.54 -12.13 C:79 14.82 -9.98 C:48 16.05 -12.13 C:41 16.05 -10.70 17 1 -2 2 13 2 3 14 1 18 4 -1 5 7 1 16 6 -1 7 14 1 8 10 1 8 13 1 9 11 1 9 15 1 10 16 1 11 18 1 12 15 1 12 17 1 13 17 1 14 15 2 16 18 1 17 18 1', 'C15H24O2', 236.167, 'C', 'cpb08_1710_1', 4493, '', '', '1', 47, NULL, NULL);
