diff options
Diffstat (limited to '5x_cv/csv/FHM_constitutional.csv')
| -rw-r--r-- | 5x_cv/csv/FHM_constitutional.csv | 581 |
1 files changed, 0 insertions, 581 deletions
diff --git a/5x_cv/csv/FHM_constitutional.csv b/5x_cv/csv/FHM_constitutional.csv deleted file mode 100644 index 8a23002..0000000 --- a/5x_cv/csv/FHM_constitutional.csv +++ /dev/null @@ -1,581 +0,0 @@ -SMILES,MLogP,ALogp2,nAtomLAC,AMR,XLogP,nAtomP,naAromAtom,nB,nAtom,LipinksiFailures,nAtomLC,ALogP,LipinskiFailures,nRotB,nHBDon,nAromBond -InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3, 1.78999996185303, 0.000585640023928136, 0.0, 26.8626003265381, 1.79900002479553, 15.0, 6.0, 17.0, 26.0, , 4.0, -0.0241999998688698, 0.0, 5.0, 0.0, 6.0 -InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3, 2.55999994277954, 0.507798731327057, 2.0, 32.9245986938477, 3.76699995994568, 9.0, 6.0, 14.0, 31.0, , 7.0, 0.712599992752075, 0.0, 4.0, 0.0, 6.0 -InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29, 1.67999994754791, 0.080655999481678, 0.0, 8.18019962310791, 1.03299999237061, 7.0, 6.0, 8.0, 12.0, , 0.0, 0.284000009298325, 0.0, 0.0, 1.0, 6.0 -InChI%3D1S%2FC8H8Cl2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H%2C5-6H2, 2.11999988555908, 2.28553915023804, 0.0, 20.6555995941162, 3.7039999961853, 6.0, 6.0, 10.0, 18.0, , 2.0, 1.51180005073547, 0.0, 2.0, 0.0, 6.0 -InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2, 2.33999991416931, 0.0892216935753822, 3.0, 18.1594009399414, 2.98200011253357, 7.0, 6.0, 10.0, 21.0, , 4.0, 0.298700004816055, 0.0, 3.0, 1.0, 6.0 -InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3, 2.11999988555908, 0.033014889806509, 0.0, 8.06669998168945, 2.36700010299683, 7.0, 6.0, 8.0, 16.0, , 0.0, 0.181700006127357, 0.0, 0.0, 1.0, 6.0 -InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3, 2.45000004768372, 7.29756212234497, 10.0, 36.4682998657227, 4.2649998664856, 0.0, 0.0, 10.0, 33.0, , 11.0, -2.7014000415802, 0.0, 8.0, 1.0, 0.0 -InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2, 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2.21206140518188, 3.0, 22.4529991149902, -0.882000029087067, 0.0, 0.0, 4.0, 15.0, , 5.0, -1.48730003833771, 0.0, 1.0, 2.0, 0.0 -InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H, 2.45000004768372, 0.390625, 0.0, 13.9450998306274, 3.44899988174438, 14.0, 12.0, 16.0, 23.0, , 1.0, 0.625, 0.0, 2.0, 0.0, 12.0 -InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H, 1.89999997615814, 0.080655999481678, 0.0, 8.18019962310791, 1.92900002002716, 7.0, 6.0, 8.0, 13.0, , 0.0, 0.284000009298325, 0.0, 0.0, 1.0, 6.0 -InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3, 2.77999997138977, 1.46023058891296, 4.0, 45.4515991210938, 5.03399991989136, 12.0, 6.0, 20.0, 42.0, , 7.0, -1.20840001106262, 1.0, 10.0, 0.0, 6.0 -InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3, 2.45000004768372, 0.516385972499847, 2.0, 22.878999710083, 3.45199990272522, 7.0, 6.0, 11.0, 26.0, , 5.0, 0.7185999751091, 0.0, 3.0, 0.0, 6.0 -InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3, 2.33999991416931, 0.910116016864777, 4.0, 55.6199989318848, 2.92600011825562, 8.0, 0.0, 15.0, 36.0, , 16.0, -0.953999996185303, 0.0, 10.0, 0.0, 0.0 -InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H, 1.67999994754791, 0.00538755999878049, 0.0, 8.66679954528809, 0.917999982833862, 7.0, 6.0, 8.0, 12.0, , 0.0, 0.0733999982476234, 0.0, 0.0, 1.0, 6.0 -InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3, 2.77999997138977, 14.8610248565674, 13.0, 46.8605995178223, 5.90500020980835, 0.0, 0.0, 13.0, 43.0, , 14.0, -3.85500001907349, 2.0, 11.0, 1.0, 0.0 -InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3, 1.78999996185303, 0.357484400272369, 2.0, 18.7175006866455, 2.49000000953674, 11.0, 6.0, 13.0, 23.0, , 3.0, -0.597899973392487, 0.0, 3.0, 1.0, 6.0 -InChI%3D1S%2FC3H8O%2Fc1-3%282%294%2Fh3-4H%2C1-2H3, 1.67999994754791, 0.166545614600182, 3.0, 17.7598991394043, 0.38400000333786, 0.0, 0.0, 3.0, 12.0, , 4.0, -0.408100008964539, 0.0, 0.0, 1.0, 0.0 -InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3, 2.67000007629395, 6.75272178649902, 6.0, 47.8146018981934, 4.80000019073486, 0.0, 0.0, 12.0, 40.0, , 13.0, -2.59859991073608, 0.0, 10.0, 1.0, 0.0 -InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H, 1.89999997615814, 1.28323578834534, 0.0, 12.6331996917725, 3.46900010108948, 8.0, 6.0, 12.0, 16.0, , 3.0, 1.1327999830246, 0.0, 1.0, 0.0, 6.0 -InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3, 1.57000005245209, 0.000445209996541962, 0.0, 17.4127998352051, 0.24099999666214, 3.0, 0.0, 4.0, 11.0, , 5.0, 0.0210999995470047, 0.0, 1.0, 0.0, 0.0 -InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3, 2.11999988555908, 5.32594060897827, 4.0, 28.8584003448486, 2.74000000953674, 4.0, 0.0, 5.0, 16.0, , 6.0, 2.30780005455017, 0.0, 1.0, 0.0, 0.0 -InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H, 1.78999996185303, 5.83029317855835, 0.0, 36.6556015014648, 2.44899988174438, 9.0, 6.0, 11.0, 14.0, , 2.0, 2.41459989547729, 0.0, 0.0, 1.0, 6.0 -InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3, 1.57000005245209, 2.25330114364624, 3.0, 25.2399997711182, 2.03699994087219, 0.0, 0.0, 4.0, 11.0, , 5.0, 1.50109994411469, 0.0, 1.0, 0.0, 0.0 -InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H, 2.11999988555908, 0.0, 0.0, 0.0, 4.06199979782104, 6.0, 6.0, 6.0, 12.0, , 0.0, 0.0, 0.0, 0.0, 0.0, 6.0 -InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3, 2.23000001907349, 0.716562271118164, 8.0, 31.2717990875244, 2.35999989509583, 2.0, 0.0, 8.0, 23.0, , 9.0, -0.846499979496002, 0.0, 4.0, 1.0, 0.0 -InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3, 2.11999988555908, 8.10000017281709e-07, 5.0, 32.9935989379883, 2.52600002288818, 1.0, 0.0, 7.0, 22.0, , 8.0, -0.000899999984540045, 0.0, 3.0, 0.0, 0.0 -InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3, 2.00999999046326, 0.571989715099335, 0.0, 23.4901008605957, 1.02499997615814, 11.0, 6.0, 13.0, 23.0, , 2.0, -0.75629997253418, 0.0, 3.0, 1.0, 6.0 -InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3, 2.00999999046326, 0.857475996017456, 0.0, 13.6822996139526, 2.04099988937378, 7.0, 6.0, 9.0, 16.0, , 0.0, 0.925999999046326, 0.0, 0.0, 1.0, 6.0 -InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H, 1.12999999523163, 8.33938884735107, 2.0, 36.3208999633789, 3.22900009155273, 0.0, 0.0, 6.0, 8.0, , 7.0, 2.88779997825623, 0.0, 1.0, 0.0, 0.0 -InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2, 1.89999997615814, 0.0092160003259778, 0.0, 34.0691986083984, -0.504000008106232, 0.0, 0.0, 9.0, 20.0, , 0.0, 0.096000000834465, 0.0, 0.0, 0.0, 0.0 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0.23078416287899, 4.0, 25.8570003509521, 0.731000006198883, 1.0, 0.0, 5.0, 16.0, , 6.0, 0.480399996042252, 0.0, 1.0, 0.0, 0.0 -InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2, 2.77999997138977, 0.248004004359245, 0.0, 18.589599609375, 4.96799993515015, 6.0, 12.0, 17.0, 30.0, , 4.0, -0.497999995946884, 0.0, 4.0, 0.0, 12.0 -InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3, 2.23000001907349, 4.56976127624512, 8.0, 33.975399017334, 2.95099997520447, 0.0, 0.0, 8.0, 28.0, , 9.0, -2.13770008087158, 0.0, 5.0, 1.0, 0.0 -InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2, 1.89999997615814, 0.0244922507554293, 0.0, 31.7752990722656, 2.0239999294281, 0.0, 0.0, 8.0, 19.0, , 2.0, -0.156499996781349, 0.0, 1.0, 0.0, 0.0 -InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2, 1.24000000953674, 0.42172035574913, 2.0, 13.7114000320435, 0.925999999046326, 0.0, 0.0, 5.0, 9.0, , 6.0, 0.649399995803833, 0.0, 1.0, 1.0, 0.0 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6.0, 18.0, 17.0, , 4.0, , 0.0, 3.0, 0.0, 12.0 -InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3, 2.11999988555908, 0.102080248296261, 2.0, 45.2775993347168, 1.12000000476837, 0.0, 0.0, 9.0, 29.0, , 10.0, -0.319499999284744, 0.0, 4.0, 1.0, 0.0 -InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3, 2.45000004768372, 0.445155829191208, 4.0, 18.0531997680664, 3.91300010681152, 7.0, 6.0, 11.0, 25.0, , 5.0, -0.667200028896332, 0.0, 4.0, 0.0, 6.0 -InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3, 1.89999997615814, 0.033966489136219, 0.0, 24.7733993530273, 1.47399997711182, 10.0, 6.0, 12.0, 19.0, , 2.0, 0.184300005435944, 0.0, 2.0, 1.0, 6.0 -InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3, 2.33999991416931, 0.00434280978515744, 2.0, 31.7374992370605, 2.35800004005432, 10.0, 6.0, 14.0, 29.0, , 5.0, 0.0658999979496002, 0.0, 4.0, 1.0, 6.0 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1.89999997615814, 3.13599994115066e-05, 0.0, 9.83769989013672, 1.86199998855591, 7.0, 6.0, 8.0, 14.0, , 0.0, -0.00559999980032444, 0.0, 0.0, 1.0, 6.0 -InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2, 2.55999994277954, 0.722500026226044, 0.0, 40.4035987854004, 4.76599979400635, 0.0, 0.0, 12.0, 26.0, , 0.0, -0.850000023841858, 0.0, 0.0, 0.0, 0.0 -InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3, 1.46000003814697, 12.4474897384644, 2.0, 56.3139991760254, 4.21600008010864, 11.0, 6.0, 18.0, 29.0, , 9.0, 3.52810001373291, 0.0, 6.0, 0.0, 6.0 -InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3, 2.00999999046326, 0.0191545598208904, 2.0, 19.3651008605957, 0.950999975204468, 7.0, 5.0, 9.0, 18.0, , 3.0, -0.138400003314018, 0.0, 1.0, 0.0, 5.0 -InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3, 2.11999988555908, 0.0660490021109581, 6.0, 48.0512008666992, 3.71399998664856, 0.0, 0.0, 9.0, 28.0, , 10.0, 0.256999999284744, 0.0, 7.0, 0.0, 0.0 -InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H, 1.89999997615814, 3.15986180305481, 0.0, 17.1982002258301, 3.66400003433228, 6.0, 6.0, 8.0, 12.0, , 0.0, 1.77760004997253, 0.0, 0.0, 0.0, 6.0 -InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3, 1.78999996185303, 0.141150489449501, 4.0, 25.0331993103027, 2.66300010681152, 0.0, 0.0, 4.0, 14.0, , 5.0, 0.375699996948242, 0.0, 2.0, 0.0, 0.0 -InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3, 1.89999997615814, 0.354501157999039, 0.0, 8.38790035247803, 3.21700000762939, 9.0, 6.0, 10.0, 17.0, , 2.0, 0.595399975776672, 0.0, 1.0, 0.0, 6.0 -InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2, 1.57000005245209, 4.96086549758911, 0.0, 26.6844997406006, 2.15000009536743, 7.0, 6.0, 11.0, 14.0, , 0.0, 2.22729992866516, 0.0, 0.0, 1.0, 6.0 -InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3, 2.00999999046326, 0.262246400117874, 0.0, 9.88039970397949, 1.38900005817413, 8.0, 6.0, 9.0, 17.0, , 2.0, -0.512099981307983, 0.0, 1.0, 1.0, 6.0 -InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3, 1.57000005245209, 1.43448531627655, 3.0, 20.7954998016357, -0.814999997615814, 0.0, 0.0, 4.0, 14.0, , 5.0, -1.19770002365112, 0.0, 1.0, 2.0, 0.0 -InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H, 1.24000000953674, 0.51609855890274, 0.0, 45.6068992614746, 3.68799996376038, 0.0, 0.0, 3.0, 5.0, , 4.0, 0.718400001525879, 0.0, 0.0, 0.0, 0.0 -InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3, 2.00999999046326, 0.00247009005397558, 3.0, 32.0097007751465, 1.78600001335144, 0.0, 0.0, 6.0, 21.0, , 7.0, -0.0496999993920326, 0.0, 2.0, 0.0, 0.0 -InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3, 1.89999997615814, 0.35319247841835, 4.0, 28.1501998901367, 1.59099996089935, 3.0, 0.0, 7.0, 20.0, , 8.0, -0.594299972057343, 0.0, 4.0, 0.0, 0.0 -InChI%3D1S%2FC3H6O3%2Fc1-4-2-6-3-5-1%2Fh1-3H2, 1.46000003814697, 0.198737636208534, 0.0, 17.5590000152588, -0.158999994397163, 0.0, 0.0, 6.0, 12.0, , 0.0, -0.445800006389618, 0.0, 0.0, 0.0, 0.0 -InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3, 2.33999991416931, 3.18051552772522, 6.0, 37.6071014404297, 3.31299996376038, 3.0, 0.0, 12.0, 30.0, , 6.0, -1.78340005874634, 0.0, 5.0, 0.0, 0.0 -InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13%2B, 2.45000004768372, 0.211876094341278, 0.0, 2.56459999084473, 4.92600011825562, 15.0, 12.0, 16.0, 25.0, , 2.0, -0.460299998521805, 0.0, 2.0, 1.0, 12.0 -InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3, 2.55999994277954, 3.97244763374329, 6.0, 28.0984992980957, 3.80999994277954, 8.0, 6.0, 14.0, 33.0, , 7.0, -1.99310004711151, 0.0, 6.0, 1.0, 6.0 -InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3, 1.89999997615814, 0.602486431598663, 0.0, 18.9827995300293, 1.61300003528595, 0.0, 0.0, 8.0, 17.0, , 0.0, 0.776199996471405, 0.0, 0.0, 1.0, 5.0 -InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H, 3.22000002861023, 0.920064628124237, 0.0, 6.97349977493286, 6.92700004577637, 20.0, 18.0, 22.0, 35.0, , 2.0, -0.959200024604797, 1.0, 3.0, 0.0, 18.0 -InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3%2B, 2.45000004768372, 0.149382248520851, 3.0, 30.828800201416, 2.52900004386902, 11.0, 6.0, 13.0, 26.0, , 4.0, 0.386500000953674, 0.0, 3.0, 0.0, 6.0 -InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3, 2.11999988555908, 0.23843689262867, 2.0, 20.5042991638184, 1.74699997901917, 10.0, 6.0, 12.0, 23.0, , 5.0, -0.488299995660782, 0.0, 3.0, 1.0, 6.0 -InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2, 2.11999988555908, 0.349517434835434, 2.0, 13.608099937439, 1.85399997234344, 7.0, 6.0, 10.0, 20.0, , 4.0, -0.591199994087219, 0.0, 3.0, 1.0, 6.0 -InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2, 1.35000002384186, 3.8239803314209, 2.0, 25.7096996307373, 2.15799999237061, 0.0, 0.0, 4.0, 8.0, , 5.0, 1.95550000667572, 0.0, 1.0, 0.0, 0.0 -InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2, 2.23000001907349, 0.110955610871315, 2.0, 30.2702007293701, 1.35000002384186, 2.0, 0.0, 9.0, 21.0, , 2.0, -0.333099991083145, 0.0, 0.0, 1.0, 0.0 -InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2, 2.23000001907349, 0.7413210272789, 2.0, 26.8759994506836, 1.18799996376038, 7.0, 6.0, 13.0, 28.0, , 7.0, -0.861000001430511, 0.0, 5.0, 2.0, 6.0 -InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3, 2.55999994277954, 0.376750439405441, 2.0, 20.701000213623, 5.84600019454956, 6.0, 6.0, 10.0, 24.0, , 2.0, 0.61379998922348, 1.0, 2.0, 0.0, 6.0 -InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H, 1.89999997615814, 1.68013441562653, 0.0, 17.5251007080078, 2.63899993896484, 8.0, 6.0, 10.0, 14.0, , 2.0, 1.29620003700256, 0.0, 1.0, 0.0, 6.0 -InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H, 1.67999994754791, 0.486227303743362, 3.0, 32.2430000305176, 1.69799995422363, 0.0, 0.0, 6.0, 21.0, , 7.0, 0.697300016880035, 0.0, 3.0, 0.0, 0.0 -InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3, 1.89999997615814, 1.18135166168213, 2.0, 53.8424987792969, 2.77699995040894, 13.0, 6.0, 18.0, 35.0, , 9.0, 1.08689999580383, 0.0, 7.0, 0.0, 6.0 -InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29, 2.00999999046326, 0.28302401304245, 2.0, 16.4654006958008, 1.66600000858307, 10.0, 6.0, 11.0, 20.0, , 4.0, -0.532000005245209, 0.0, 1.0, 2.0, 6.0 -InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1, 2.00999999046326, , 5.0, , 2.61400008201599, 8.0, 0.0, 16.0, 34.0, , 5.0, , 0.0, 4.0, 1.0, 0.0 -InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29, 1.89999997615814, 2.62018966674805, 0.0, 33.6021003723145, 3.28600001335144, 10.0, 6.0, 14.0, 24.0, , 6.0, 1.61870002746582, 0.0, 2.0, 1.0, 6.0 -InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3, 2.11999988555908, 1.06461119651794, 7.0, 29.9531002044678, 2.14499998092651, 1.0, 0.0, 7.0, 22.0, , 8.0, -1.03180003166199, 0.0, 4.0, 0.0, 0.0 -InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3, 2.45000004768372, 0.144780248403549, 0.0, 20.5617008209229, 4.48000001907349, 8.0, 6.0, 11.0, 23.0, , 2.0, 0.380499988794327, 0.0, 2.0, 0.0, 6.0 -InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H, 1.67999994754791, 0.187575608491898, 0.0, 3.75830006599426, 2.64199995994568, 9.0, 6.0, 10.0, 14.0, , 2.0, 0.433099985122681, 0.0, 1.0, 0.0, 6.0 -InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910, 1.24000000953674, 13.2059564590454, 4.0, 50.6963996887207, 4.4520001411438, 4.0, 0.0, 9.0, 10.0, , 10.0, 3.6340000629425, 0.0, 1.0, 0.0, 0.0 -InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3, 1.67999994754791, 9.18393039703369, 2.0, 72.6323013305664, 4.16699981689453, 4.0, 0.0, 13.0, 33.0, , 14.0, 3.03049993515015, 0.0, 9.0, 0.0, 0.0 -InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3, 2.45000004768372, 1.71845877170563, 0.0, 44.032600402832, 2.59500002861023, 0.0, 0.0, 12.0, 29.0, , 0.0, 1.31089997291565, 0.0, 0.0, 0.0, 0.0 -InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H, 2.67000007629395, 0.495193690061569, 0.0, 8.79389953613281, 4.7020001411438, 15.0, 12.0, 16.0, 26.0, , 3.0, -0.703700006008148, 0.0, 3.0, 0.0, 12.0 -InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3, 2.67000007629395, 12.7234888076782, 12.0, 43.9490013122559, 5.33599996566772, 0.0, 0.0, 12.0, 40.0, , 13.0, -3.56699991226196, 1.0, 10.0, 1.0, 0.0 -InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1, 3.44000005722046, 1.89695525169373, 3.0, 90.3136978149414, 6.11299991607666, 4.0, 0.0, 24.0, 52.0, , 3.0, 1.37730002403259, 1.0, 2.0, 1.0, 0.0 -InChI%3D1S%2FC23H22O6%2Fc1-11%282%2916-8-14-15%2828-16%296-5-12-22%2824%2921-13-7-18%2825-3%2919%2826-4%299-17%2813%2927-10-20%2821%2929-23%2812%2914%2Fh5-7%2C9%2C16%2C20-21H%2C1%2C8%2C10H2%2C2-4H3%2Ft16-%2C20%3F%2C21%2B%2Fm1%2Fs1, 3.32999992370605, 0.0233172904700041, 0.0, 59.2591018676758, 2.07599997520447, 10.0, 12.0, 33.0, 51.0, , 2.0, 0.152700006961823, 0.0, 3.0, 0.0, 12.0 -InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3, 2.23000001907349, 0.5571129322052, 2.0, 16.0830001831055, 2.57800006866455, 6.0, 6.0, 9.0, 20.0, , 2.0, 0.746399998664856, 0.0, 1.0, 0.0, 6.0 -InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3, 1.46000003814697, 0.142657294869423, 0.0, 19.5755004882812, -1.38499999046326, 2.0, 0.0, 3.0, 12.0, , 4.0, -0.377700001001358, 0.0, 0.0, 1.0, 0.0 -InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3, 2.33999991416931, 2.38177490234375, 7.0, 41.535701751709, 2.40899991989136, 2.0, 0.0, 9.0, 26.0, , 10.0, 1.54330003261566, 0.0, 3.0, 1.0, 0.0 -InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3, 2.33999991416931, 1.64865601062775, 0.0, 11.0041999816895, 4.70800018310547, 6.0, 6.0, 8.0, 18.0, , 0.0, 1.28400003910065, 0.0, 0.0, 0.0, 6.0 -InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H, 2.55999994277954, 0.271649450063705, 0.0, 9.16520023345947, 3.40799999237061, 14.0, 12.0, 15.0, 24.0, , 2.0, -0.521200001239777, 0.0, 2.0, 0.0, 12.0 -InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3, 2.23000001907349, 0.000645159976556897, 0.0, 20.5853004455566, 2.0460000038147, 9.0, 6.0, 11.0, 22.0, , 2.0, 0.0253999996930361, 0.0, 2.0, 0.0, 6.0 -InChI%3D1S%2FHN3.Na%2Fc1-3-2%3B%2Fh1H%3B%2Fq-1%3B%2B1, 1.01999998092651, , 0.0, , -1.67900002002716, 3.0, 0.0, 2.0, 6.0, , 3.0, , 0.0, 0.0, 1.0, 0.0 -InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H, 2.67000007629395, 0.0237468108534813, 0.0, 1.61909997463226, 4.27400016784668, 13.0, 12.0, 15.0, 21.0, , 0.0, -0.154100000858307, 0.0, 0.0, 0.0, 15.0 -InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1, 1.67999994754791, , 0.0, , 0.38400000333786, 0.0, 0.0, 4.0, 18.0, , 5.0, , 0.0, 0.0, 0.0, 0.0 -InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2, 2.11999988555908, 3.8282835483551, 3.0, 57.7610015869141, -1.12999999523163, 0.0, 0.0, 14.0, 38.0, , 4.0, -1.95659995079041, 0.0, 6.0, 2.0, 0.0 -InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1, 2.00999999046326, , 5.0, , 3.06900000572205, 8.0, 0.0, 16.0, 34.0, , 5.0, , 0.0, 4.0, 1.0, 0.0 -InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29, 1.78999996185303, 1.97964894771576, 0.0, 19.7075996398926, 2.63100004196167, 9.0, 6.0, 11.0, 16.0, , 3.0, 1.40699994564056, 0.0, 1.0, 2.0, 6.0 -InChI%3D1S%2FC6H2Cl2N2O4%2Fc7-3-1-4%288%296%2810%2813%2914%292-5%283%299%2811%2912%2Fh1-2H, 1.24000000953674, 1.94714117050171, 0.0, 17.002799987793, 2.76200008392334, 12.0, 6.0, 14.0, 16.0, , 3.0, 1.39540004730225, 0.0, 2.0, 0.0, 6.0 -InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H, 1.89999997615814, 0.0370177589356899, 0.0, 6.29390001296997, 1.05099999904633, 8.0, 6.0, 8.0, 13.0, , 2.0, -0.192399993538857, 0.0, 1.0, 0.0, 6.0 -InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H, 2.33999991416931, 0.0402804911136627, 0.0, 4.5048999786377, 4.78200006484985, 16.0, 12.0, 17.0, 25.0, , 3.0, -0.200699999928474, 0.0, 3.0, 0.0, 12.0 -InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H, 2.67000007629395, 0.0237468108534813, 0.0, 1.61909997463226, 5.10599994659424, 13.0, 12.0, 14.0, 23.0, , 0.0, -0.154100000858307, 1.0, 2.0, 0.0, 12.0 -InChI%3D1S%2FC18H30O%2Fc1-16%282%2C3%2912-10-13%2817%284%2C5%296%2915%2819%2914%2811-12%2918%287%2C8%299%2Fh10-11%2C19H%2C1-9H3, 3.32999992370605, 17.709789276123, 0.0, 59.9449996948242, 7.6399998664856, 7.0, 6.0, 19.0, 49.0, , 3.0, 4.20830011367798, 1.0, 3.0, 1.0, 6.0 -InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3, 2.11999988555908, 1.10124039649963, 6.0, 23.4437999725342, 3.75399994850159, 0.0, 0.0, 5.0, 20.0, , 6.0, -1.04939997196198, 0.0, 3.0, 0.0, 0.0 -InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3, 2.33999991416931, 0.273738235235214, 2.0, 32.5643997192383, 3.1800000667572, 12.0, 6.0, 16.0, 30.0, , 5.0, 0.52319997549057, 0.0, 6.0, 0.0, 6.0 -InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29, 1.67999994754791, 2.21414399147034, 3.0, 50.0533981323242, 2.26799988746643, 6.0, 0.0, 11.0, 26.0, , 12.0, 1.48800003528595, 0.0, 4.0, 1.0, 0.0 -InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3, 2.23000001907349, 0.28987455368042, 0.0, 20.1336994171143, 2.01999998092651, 8.0, 6.0, 11.0, 23.0, , 2.0, 0.538399994373322, 0.0, 2.0, 0.0, 6.0 -InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3, 1.67999994754791, 0.0737122520804405, 2.0, 21.706600189209, 0.663999974727631, 3.0, 0.0, 5.0, 14.0, , 6.0, 0.271499991416931, 0.0, 2.0, 0.0, 0.0 -InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3, 2.00999999046326, 0.412164002656937, 0.0, 5.50209999084473, 1.72300004959106, 6.0, 6.0, 7.0, 14.0, , 0.0, 0.642000019550323, 0.0, 0.0, 0.0, 6.0 -InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H, 1.89999997615814, 0.080655999481678, 0.0, 8.18019962310791, 1.92900002002716, 7.0, 6.0, 8.0, 13.0, , 0.0, 0.284000009298325, 0.0, 0.0, 1.0, 6.0 -InChI%3D1S%2FC5H8O%2Fc1-4-5%282%2C3%296%2Fh1%2C6H%2C2-3H3, 1.89999997615814, 0.807661712169647, 4.0, 24.0967998504639, 0.405000001192093, 2.0, 0.0, 5.0, 14.0, , 6.0, 0.898699998855591, 0.0, 0.0, 1.0, 0.0 -InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H, 2.67000007629395, 0.176736161112785, 0.0, 3.29999995231628, 4.90999984741211, 13.0, 12.0, 14.0, 24.0, , 0.0, -0.420399993658066, 0.0, 2.0, 1.0, 12.0 -InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3, 1.89999997615814, 0.668960392475128, 3.0, 28.0611000061035, 0.907000005245209, 0.0, 0.0, 5.0, 19.0, , 6.0, 0.817900002002716, 0.0, 1.0, 1.0, 0.0 -InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1, 1.78999996185303, , 0.0, , 1.71000003814697, 10.0, 6.0, 10.0, 16.0, , 3.0, , 0.0, 1.0, 1.0, 6.0 -InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1, 1.89999997615814, 4.93550634384155, 0.0, 32.7785987854004, 0.619000017642975, 7.0, 6.0, 15.0, 33.0, , 6.0, -2.22160005569458, 0.0, 2.0, 0.0, 6.0 -InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3, 2.00999999046326, 1.52448403835297, 0.0, 22.0016002655029, 2.49000000953674, 8.0, 6.0, 11.0, 17.0, , 2.0, 1.23469996452332, 0.0, 1.0, 0.0, 6.0 -InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3, 2.33999991416931, 2.14827656745911, 0.0, 19.0708999633789, 2.59100008010864, 7.0, 6.0, 10.0, 22.0, , 0.0, 1.46570003032684, 0.0, 0.0, 1.0, 6.0 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16.9463996887207, -0.657000005245209, 2.0, 0.0, 4.0, 7.0, , 5.0, 0.10419999808073, 0.0, 0.0, 0.0, 0.0 -InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3, 1.67999994754791, 4.54286575317383, 2.0, 64.6414031982422, 2.21600008010864, 4.0, 0.0, 13.0, 33.0, , 14.0, 2.1314001083374, 0.0, 9.0, 0.0, 0.0 -InChI%3D1S%2FC20H14O4%2Fc21-19%2823-15-9-3-1-4-10-15%2917-13-7-8-14-18%2817%2920%2822%2924-16-11-5-2-6-12-16%2Fh1-14H, 3.22000002861023, 0.0331968404352665, 0.0, 12.583399772644, 7.42000007629395, 24.0, 18.0, 26.0, 38.0, , 3.0, -0.182199999690056, 1.0, 6.0, 0.0, 18.0 -InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3, 2.00999999046326, 0.0730620920658112, 4.0, 39.128101348877, 0.160999998450279, 1.0, 0.0, 8.0, 24.0, , 9.0, 0.270300000905991, 0.0, 3.0, 0.0, 0.0 -InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2, 2.23000001907349, 0.0127916103228927, 0.0, 10.7831001281738, 2.40000009536743, 7.0, 6.0, 10.0, 17.0, , 0.0, 0.113099999725819, 0.0, 0.0, 0.0, 6.0 -InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2, 1.46000003814697, 4.8651123046875, 3.0, 29.6690998077393, 2.37899994850159, 0.0, 0.0, 5.0, 11.0, , 6.0, 2.2056999206543, 0.0, 2.0, 0.0, 0.0 -InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3, 2.11999988555908, 0.101187609136105, 0.0, 8.99670028686523, 2.36700010299683, 7.0, 6.0, 8.0, 17.0, , 2.0, -0.31810000538826, 0.0, 1.0, 1.0, 6.0 -InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3, 1.78999996185303, 0.431386232376099, 4.0, 25.6818008422852, 4.22300004959106, 13.0, 6.0, 17.0, 29.0, , 4.0, -0.656799972057343, 0.0, 4.0, 1.0, 6.0 -InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29, 1.89999997615814, 1.03571331501007, 6.0, 26.4020004272461, 1.87999999523163, 3.0, 0.0, 7.0, 20.0, , 8.0, -1.01769995689392, 0.0, 4.0, 1.0, 0.0 -InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3, 2.00999999046326, 0.0147136896848679, 5.0, 28.9101009368896, 2.01799988746643, 1.0, 0.0, 6.0, 19.0, , 7.0, 0.121299996972084, 0.0, 3.0, 0.0, 0.0 -InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H, 1.35000002384186, 0.306362241506577, 0.0, 8.33619976043701, 3.32299995422363, 13.0, 6.0, 13.0, 17.0, , 3.0, -0.55349999666214, 0.0, 2.0, 1.0, 6.0 -InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3, 2.00999999046326, 0.570780277252197, 0.0, 17.6040000915527, 2.45000004768372, 9.0, 6.0, 11.0, 18.0, , 4.0, 0.755500018596649, 0.0, 2.0, 0.0, 6.0 -InChI%3D1S%2FC6HBr5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H, 1.46000003814697, 15.8698654174805, 0.0, 45.5601005554199, 4.00299978256226, 7.0, 6.0, 12.0, 13.0, , 0.0, 3.98370003700256, 0.0, 0.0, 1.0, 6.0 -InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3, 2.11999988555908, 0.0933302491903305, 3.0, 40.9855003356934, 1.06700003147125, 5.0, 0.0, 12.0, 26.0, , 7.0, 0.305500000715256, 0.0, 4.0, 0.0, 0.0 -InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3, 3.22000002861023, 3.43472099304199, 2.0, 54.2809982299805, 7.31300020217896, 13.0, 12.0, 28.0, 46.0, , 4.0, 1.8532999753952, 1.0, 7.0, 0.0, 12.0 -InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3, 2.11999988555908, 0.37136834859848, 6.0, 34.0391998291016, 2.08400011062622, 1.0, 0.0, 7.0, 22.0, , 8.0, 0.609399974346161, 0.0, 3.0, 0.0, 0.0 -InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2, 1.24000000953674, 1.53636026382446, 2.0, 28.215799331665, 1.33700001239777, 0.0, 0.0, 5.0, 9.0, , 6.0, 1.23950004577637, 0.0, 1.0, 1.0, 0.0 -InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H, 2.45000004768372, 0.211876094341278, 0.0, 2.56459999084473, 3.70900011062622, 11.0, 10.0, 12.0, 19.0, , 0.0, -0.460299998521805, 0.0, 0.0, 1.0, 11.0 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0.726000010967255, 0.0, 0.0, 4.0, 12.0, , 5.0, 0.296499997377396, 0.0, 1.0, 1.0, 0.0 -InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3, 2.00999999046326, 0.405004948377609, 0.0, 15.3397998809814, 2.18499994277954, 7.0, 6.0, 9.0, 17.0, , 0.0, 0.636399984359741, 0.0, 0.0, 1.0, 6.0 -InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3, 2.00999999046326, 0.0474368408322334, 0.0, 14.2913999557495, 1.49899995326996, 7.0, 6.0, 9.0, 19.0, , 3.0, 0.217800006270409, 0.0, 1.0, 0.0, 6.0 -InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3, 1.89999997615814, 3.64733600616455, 2.0, 44.9924011230469, 2.99799990653992, 0.0, 0.0, 7.0, 22.0, , 8.0, 1.90980005264282, 0.0, 5.0, 0.0, 0.0 -InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29, 1.46000003814697, 0.946145296096802, 0.0, 40.3573989868164, 1.63300001621246, 6.0, 0.0, 9.0, 20.0, , 10.0, 0.972699999809265, 0.0, 3.0, 1.0, 0.0 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41.5994987487793, 4.4210000038147, 1.0, 0.0, 11.0, 34.0, , 12.0, -2.18379998207092, 0.0, 8.0, 0.0, 0.0 -InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H, 1.89999997615814, 2.21592998504639, 0.0, 11.2312002182007, 2.98799991607666, 6.0, 6.0, 8.0, 12.0, , 0.0, 1.48860001564026, 0.0, 0.0, 0.0, 6.0 -InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H, 2.89000010490417, 0.18792225420475, 0.0, 14.9121999740601, 4.63000011444092, 9.0, 12.0, 19.0, 29.0, , 0.0, -0.433499991893768, 0.0, 1.0, 0.0, 12.0 -InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3, 2.33999991416931, 0.412164002656937, 0.0, 5.50209999084473, 2.67400002479553, 7.0, 6.0, 11.0, 18.0, , 0.0, 0.642000019550323, 0.0, 0.0, 1.0, 10.0 -InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H, 2.55999994277954, 1.39523339271545, 0.0, 15.5869998931885, 5.69199991226196, 6.0, 12.0, 15.0, 24.0, , 2.0, 1.18120002746582, 1.0, 3.0, 0.0, 12.0 -InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H, 1.35000002384186, 0.306362241506577, 0.0, 8.33619976043701, 2.46499991416931, 13.0, 6.0, 13.0, 17.0, , 3.0, -0.55349999666214, 0.0, 2.0, 1.0, 6.0 -InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3, 1.89999997615814, 0.00839055981487036, 5.0, 26.2418003082275, 0.690999984741211, 1.0, 0.0, 5.0, 16.0, , 6.0, -0.0916000008583069, 0.0, 2.0, 0.0, 0.0 -InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H, 1.78999996185303, 1.05740094184875, 0.0, 13.7958002090454, 2.02500009536743, 7.0, 6.0, 9.0, 13.0, , 0.0, 1.02830004692078, 0.0, 0.0, 1.0, 6.0 -InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3, 2.33999991416931, 0.233192414045334, 4.0, 20.665599822998, 2.97699999809265, 8.0, 6.0, 12.0, 22.0, , 6.0, -0.482899993658066, 0.0, 3.0, 0.0, 6.0 -InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3, 2.00999999046326, 2.40064024925232, 6.0, 24.8218994140625, 1.9889999628067, 0.0, 0.0, 6.0, 21.0, , 7.0, -1.54939997196198, 0.0, 4.0, 1.0, 0.0 -InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3, 1.46000003814697, 0.0078322496265173, 0.0, 13.8382997512817, 2.57699990272522, 13.0, 6.0, 14.0, 20.0, , 3.0, 0.0885000005364418, 0.0, 2.0, 1.0, 6.0 -InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2, 1.57000005245209, 1.05740094184875, 2.0, 25.5970993041992, -1.39800000190735, 0.0, 0.0, 6.0, 17.0, , 7.0, -1.02830004692078, 0.0, 4.0, 2.0, 0.0 -InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3, 1.78999996185303, 0.971604466438293, 4.0, 22.3290004730225, 0.675000011920929, 0.0, 0.0, 4.0, 16.0, , 5.0, -0.985700011253357, 0.0, 1.0, 1.0, 0.0 -InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29, 2.11999988555908, 0.0541492886841297, 4.0, 58.051399230957, 3.06900000572205, 8.0, 0.0, 16.0, 34.0, , 5.0, 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-InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H, 1.67999994754791, 14.4399995803833, 0.0, 44.4031982421875, 3.73499989509583, 7.0, 6.0, 10.0, 13.0, , 0.0, 3.79999995231628, 0.0, 0.0, 1.0, 6.0 -InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H, 1.67999994754791, 0.322623997926712, 0.0, 16.3603992462158, 1.49100005626678, 8.0, 6.0, 10.0, 14.0, , 0.0, 0.568000018596649, 0.0, 0.0, 2.0, 6.0 -InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3, 2.23000001907349, 2.99255394935608, 4.0, 41.6621017456055, 2.31599998474121, 3.0, 0.0, 10.0, 30.0, , 11.0, -1.72990000247955, 0.0, 7.0, 0.0, 0.0 -InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H, 2.33999991416931, 5.91267871856689, 2.0, 37.0377998352051, 6.1100001335144, 6.0, 12.0, 21.0, 29.0, , 6.0, 2.43160009384155, 1.0, 3.0, 1.0, 12.0 -InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3, 2.11999988555908, 4.52412891387939, 7.0, 29.3910007476807, 2.4909999370575, 0.0, 0.0, 7.0, 25.0, , 8.0, -2.12700009346008, 0.0, 5.0, 1.0, 0.0 -InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3, 2.11999988555908, 0.586755990982056, 0.0, 20.6508007049561, 1.32000005245209, 10.0, 6.0, 12.0, 22.0, , 2.0, -0.765999972820282, 0.0, 2.0, 1.0, 6.0 -InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3, 1.89999997615814, 0.465533286333084, 5.0, 22.5650005340576, 1.72500002384186, 1.0, 0.0, 5.0, 16.0, , 6.0, -0.682299971580505, 0.0, 3.0, 0.0, 0.0 -InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H, 2.55999994277954, 0.0695904418826103, 0.0, 5.34600019454956, 3.64800000190735, 14.0, 12.0, 15.0, 23.0, , 2.0, -0.263799995183945, 0.0, 2.0, 0.0, 12.0 -InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1, 3.44000005722046, 3.8734176158905, 2.0, 89.8181991577148, 6.31599998474121, 3.0, 0.0, 24.0, 52.0, , 2.0, 1.96809995174408, 1.0, 2.0, 1.0, 0.0 -InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B, 1.57000005245209, 2.30493116378784, 3.0, 25.2765998840332, 2.09899997711182, 2.0, 0.0, 4.0, 9.0, , 5.0, 1.51820003986359, 0.0, 1.0, 0.0, 0.0 -InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H, 1.46000003814697, 4.22960376739502, 0.0, 27.5916004180908, 1.68299996852875, 8.0, 6.0, 12.0, 14.0, , 0.0, 2.05660009384155, 0.0, 0.0, 2.0, 6.0 -InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3, 2.11999988555908, 0.23843689262867, 7.0, 33.7680015563965, 4.36999988555908, 0.0, 0.0, 7.0, 23.0, , 8.0, -0.488299995660782, 0.0, 5.0, 0.0, 0.0 -InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3, 1.57000005245209, 0.606062233448029, 2.0, 20.9622993469238, -0.755999982357025, 0.0, 0.0, 4.0, 14.0, , 5.0, -0.778500020503998, 0.0, 2.0, 1.0, 0.0 -InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H, 1.89999997615814, 2.21592998504639, 0.0, 11.2312002182007, 2.98799991607666, 6.0, 6.0, 8.0, 12.0, , 0.0, 1.48860001564026, 0.0, 0.0, 0.0, 6.0 -InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3, 2.45000004768372, 8.94608116149902, 10.0, 38.1258010864258, 4.19799995422363, 0.0, 0.0, 10.0, 34.0, , 11.0, -2.9909999370575, 0.0, 8.0, 1.0, 0.0 -InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3, 2.23000001907349, 2.38795208930969, 0.0, 38.0587005615234, 2.27999997138977, 0.0, 0.0, 9.0, 25.0, , 0.0, 1.54530000686646, 0.0, 0.0, 0.0, 0.0 -InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2, 1.67999994754791, 0.634412229061127, 0.0, 7.10790014266968, 1.65299999713898, 10.0, 6.0, 10.0, 16.0, , 2.0, -0.796500027179718, 0.0, 1.0, 1.0, 6.0 -InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2, 1.67999994754791, 0.00527076004073024, 3.0, 28.3528003692627, -0.175999999046326, 5.0, 0.0, 7.0, 16.0, , 8.0, 0.0725999996066093, 0.0, 4.0, 1.0, 0.0 -InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H, 1.89999997615814, 1.23876905441284, 0.0, 11.4231004714966, 0.949999988079071, 10.0, 6.0, 10.0, 16.0, , 2.0, -1.11300003528595, 0.0, 1.0, 2.0, 6.0 -InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3, 2.33999991416931, 0.0941876098513603, 2.0, 10.3505001068115, 4.9539999961853, 6.0, 6.0, 8.0, 18.0, , 2.0, 0.30689999461174, 0.0, 1.0, 0.0, 6.0 -InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3, 2.33999991416931, 1.64865601062775, 0.0, 11.0041999816895, 4.70800018310547, 6.0, 6.0, 8.0, 18.0, , 0.0, 1.28400003910065, 0.0, 0.0, 0.0, 6.0 -InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3, 2.45000004768372, 0.77580863237381, 3.0, 49.611400604248, 0.935000002384186, 9.0, 6.0, 19.0, 42.0, , 7.0, -0.880800008773804, 0.0, 9.0, 1.0, 6.0 -InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3, 3.66000008583069, 0.647863984107971, 4.0, 40.937198638916, 7.78200006484985, 13.0, 18.0, 32.0, 52.0, , 10.0, 0.804899990558624, 1.0, 8.0, 0.0, 18.0 -InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3, 1.89999997615814, 0.827008366584778, 0.0, 17.1175994873047, 0.85699999332428, 11.0, 6.0, 12.0, 20.0, , 4.0, -0.90939998626709, 0.0, 2.0, 2.0, 6.0 -InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3, 2.33999991416931, 2.58502078056335, 9.0, 35.7762985229492, 3.28299999237061, 1.0, 0.0, 9.0, 28.0, , 10.0, -1.60780000686646, 0.0, 6.0, 0.0, 0.0 -InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H, 2.45000004768372, 1.30439245700836, 0.0, 19.1441993713379, 4.52699995040894, 15.0, 12.0, 18.0, 25.0, , 2.0, 1.14209997653961, 0.0, 3.0, 0.0, 12.0 -InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3, 2.00999999046326, 0.496320247650146, 0.0, 16.1742992401123, 1.46899998188019, 10.0, 6.0, 11.0, 19.0, , 2.0, -0.704500019550323, 0.0, 2.0, 1.0, 6.0 -InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3, 2.33999991416931, 0.00121103995479643, 0.0, 50.8577003479004, 1.442999958992, 0.0, 0.0, 12.0, 34.0, , 3.0, -0.0348000004887581, 0.0, 1.0, 2.0, 0.0 -InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3, 2.00999999046326, 1.65019714832306, 3.0, 41.7549018859863, 0.947000026702881, 5.0, 0.0, 10.0, 25.0, , 11.0, 1.28460001945496, 0.0, 6.0, 0.0, 0.0 -InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2, 1.89999997615814, 0.0192932095378637, 0.0, 12.8212003707886, 2.20000004768372, 7.0, 6.0, 8.0, 14.0, , 0.0, 0.138899996876717, 0.0, 0.0, 1.0, 6.0 -InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29, 1.67999994754791, 0.00263168988749385, 0.0, 5.89870023727417, 0.535000026226044, 0.0, 0.0, 6.0, 11.0, , 0.0, 0.0513000003993511, 0.0, 0.0, 2.0, 5.0 -InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3, 2.11999988555908, 2.01924109458923, 0.0, 17.3162994384766, 2.7739999294281, 8.0, 6.0, 10.0, 16.0, , 2.0, 1.4210000038147, 0.0, 0.0, 0.0, 6.0 -InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2, 2.67000007629395, 0.796377778053284, 0.0, 10.5534000396729, 4.23000001907349, 8.0, 12.0, 16.0, 28.0, , 2.0, -0.892400026321411, 0.0, 3.0, 1.0, 12.0 -InChI%3D1S%2FC3H6O2.Na%2Fc1-2-3%284%295%3B%2Fh2H2%2C1H3%2C%28H%2C4%2C5%29%3B%2Fq%3B%2B1%2Fp-1, 1.46000003814697, , 3.0, , -0.30799999833107, 3.0, 0.0, 4.0, 11.0, , 5.0, , 0.0, 1.0, 0.0, 0.0 -InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2, 1.89999997615814, 1.03286564350128, 0.0, 26.7140998840332, 1.16299998760223, 3.0, 0.0, 8.0, 19.0, , 2.0, -1.01629996299744, 0.0, 0.0, 1.0, 0.0 -InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3, 1.46000003814697, 0.0197683591395617, 2.0, 15.2531995773315, 0.577000021934509, 3.0, 0.0, 3.0, 9.0, , 4.0, -0.140599995851517, 0.0, 0.0, 1.0, 0.0 -InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H, 1.78999996185303, 0.0519384108483791, 2.0, 33.1856002807617, 1.84599995613098, 0.0, 0.0, 8.0, 22.0, , 3.0, 0.227899998426437, 0.0, 2.0, 0.0, 0.0 -InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3, 2.33999991416931, 0.329820483922958, 2.0, 18.7926006317139, 3.11299991607666, 7.0, 6.0, 10.0, 23.0, , 3.0, 0.574299991130829, 0.0, 2.0, 1.0, 6.0 -InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3, 2.23000001907349, 2.96390652656555, 5.0, 41.8714981079102, 2.77500009536743, 0.0, 0.0, 8.0, 28.0, , 9.0, 1.72160005569458, 0.0, 2.0, 1.0, 0.0 -InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1, 2.45000004768372, 0.889626264572144, 0.0, 44.2816009521484, 2.73399996757507, 0.0, 0.0, 12.0, 29.0, , 0.0, 0.943199992179871, 0.0, 0.0, 1.0, 0.0 -InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3, 2.45000004768372, 3.70947599411011, 0.0, 16.5062999725342, 5.0310001373291, 6.0, 6.0, 9.0, 21.0, , 0.0, 1.92599999904633, 1.0, 0.0, 0.0, 6.0 -InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3, 1.78999996185303, 0.0938196927309036, 3.0, 25.2385997772217, 1.02199995517731, 3.0, 0.0, 6.0, 17.0, , 7.0, -0.306300014257431, 0.0, 3.0, 0.0, 0.0 -InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3, 2.00999999046326, 1.24322497844696, 3.0, 35.9161987304688, 1.59700000286102, 5.0, 0.0, 8.0, 21.0, , 9.0, 1.11500000953674, 0.0, 3.0, 0.0, 0.0 -InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3, 2.11999988555908, 0.311922252178192, 7.0, 28.360200881958, 1.79100000858307, 2.0, 0.0, 7.0, 20.0, , 8.0, -0.558499991893768, 0.0, 3.0, 1.0, 0.0 -InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3, 1.89999997615814, 0.0310112107545137, 4.0, 27.7865009307861, 0.972000002861023, 0.0, 0.0, 5.0, 19.0, , 6.0, -0.176100000739098, 0.0, 1.0, 1.0, 0.0
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