path: root/cv/data/csv/LOAEL_joelib.csv

SMILES,HBA1,RotatableBonds,LogP,HBA2,HydrophobicGroups,NumberOfHal,MolarRefractivity,AromaticBonds,ZagrebIndex1,FractionRotatableBonds,KierShape1,NumberOfAtoms,KierShape2,NumberOfBonds,KierShape3,GraphShapeCoefficient,MolecularWeight,PolarSurfaceArea,TopologicalDiameter,HeavyBonds
InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,3.0,3.0,3.6642,4.0,0.0,3.0,81.446,11.0,108.0,0.136363636363636,14.9173553719008,20.0,6.01171875,22.0,3.12244897959184,8.0,364.972992897034,39.94,9.0,22.0
InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,2.0,0.0,2.1044,2.0,0.0,0.0,54.6724,0.0,70.0,0.0,10.5155555555556,14.0,4.68,15.0,2.75,8.0,172.14599609375,6.48,9.0,15.0
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,1.0,3.0,5.5995,1.0,0.0,5.0,86.1928,12.0,106.0,0.142857142857143,16.3718820861678,20.0,6.01171875,21.0,3.27662105889352,9.0,361.417990684509,20.23,10.0,21.0
InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,11.0,10.0,4.1805,11.0,0.0,0.0,119.8474,12.0,146.0,0.3125,27.24609375,31.0,15.0089232599643,32.0,10.2083333333333,13.0,424.308992385864,163.12,14.0,32.0
InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,4.0,3.0,3.4588,4.0,0.0,4.0,72.5092,0.0,96.0,0.157894736842105,14.409972299169,18.0,5.17479191438763,19.0,2.65927977839335,7.0,339.993993759155,62.68,8.0,19.0
InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,3.0,2.0,0.2324,3.0,0.0,1.0,50.1564,6.0,58.0,0.153846153846154,11.0769230769231,13.0,5.671875,13.0,3.7037037037037,7.0,189.56499671936,69.19,8.0,13.0
InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,2.0,3.0,1.1221,3.0,0.0,2.0,47.6505,6.0,60.0,0.230769230769231,11.0769230769231,13.0,5.0242214532872,13.0,3.7037037037037,7.0,214.99099445343,49.36,8.0,13.0
InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,4.0,5.0,4.2861,5.0,0.0,3.0,76.5085,11.0,134.0,0.192307692307692,18.7810650887574,24.0,6.622248661511,26.0,3.75887573964497,9.0,347.228992462158,85.62,10.0,26.0
InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,5.0,7.0,6.3872,1.0,0.0,5.0,97.222,12.0,144.0,0.241379310344828,24.2711058263971,28.0,9.87128177393186,29.0,5.79561042524005,10.0,409.637989044189,94.88,11.0,29.0
InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,1.0,2.0,2.7283,1.0,0.0,0.0,47.702,6.0,48.0,0.181818181818182,9.09090909090909,11.0,4.79289940828402,11.0,2.84444444444444,7.0,136.108996391296,9.23,8.0,11.0
InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,4.0,16.0,6.43300000000001,4.0,12.0,0.0,113.619,6.0,124.0,0.571428571428571,26.0357142857143,28.0,15.7889273356401,28.0,10.0535395597858,16.0,352.259990692139,52.6,17.0,28.0
InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,2.0,5.0,5.45548,3.0,0.0,5.0,83.921,11.0,118.0,0.208333333333333,19.3263888888889,23.0,7.92,24.0,4.15879017013232,9.0,396.528990745544,37.95,10.0,24.0
InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,2.0,1.0,1.5911,2.0,0.0,3.0,27.4046,0.0,30.0,0.166666666666667,7.0,7.0,1.85185185185185,6.0,2.66666666666667,2.0,162.378995895386,40.46,3.0,6.0
InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,9.0,7.0,2.0237,9.0,0.0,1.0,93.1855,12.0,128.0,0.259259259259259,22.2908093278464,26.0,10.518626734843,27.0,6.84297520661157,13.0,385.703993797302,147.5,14.0,27.0
InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,3.0,6.0,3.2229,3.0,0.0,1.0,88.3976,12.0,120.0,0.230769230769231,18.7810650887574,24.0,9.62975778546713,26.0,5.76190476190476,15.0,305.226992607117,37.64,16.0,26.0
InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,6.0,7.0,4.4449,4.0,0.0,0.0,73.655,6.0,84.0,0.388888888888889,16.0555555555556,18.0,7.55555555555556,18.0,5.26748971193416,9.0,277.152997016907,115.41,10.0,18.0
InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,2.0,6.0,5.5518,2.0,3.0,8.0,81.559,6.0,146.0,0.214285714285714,23.280612244898,27.0,8.02469135802469,28.0,4.30221200804367,12.0,404.623987197876,26.3,13.0,28.0
InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,2.0,1.0,1.0113,4.0,0.0,1.0,66.215,11.0,106.0,0.0476190476190476,13.9591836734694,19.0,5.080078125,21.0,2.27555555555556,6.0,249.155993461609,62.13,7.0,21.0
InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,5.0,3.0,-0.499399999999999,6.0,2.0,0.0,61.8141,6.0,100.0,0.15,15.39,19.0,5.78,20.0,2.88,7.0,246.160994529724,94.48,8.0,20.0
InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,2.0,0.0,2.2524,4.0,0.0,0.0,53.107,14.0,74.0,0.0,8.32,13.0,3.0,15.0,1.171875,5.0,182.18699836731,58.43,6.0,15.0
InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,4.0,2.0,0.9366,3.0,0.0,0.0,21.6245,0.0,20.0,0.4,6.0,6.0,3.2,5.0,3.0,3.0,102.992999076843,69.67,4.0,5.0
InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,3.0,5.0,3.7924,3.0,0.0,2.0,82.5358,12.0,106.0,0.227272727272727,17.3553719008264,21.0,7.51300728407908,22.0,3.85484830458061,9.0,311.078991889954,46.53,10.0,22.0
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,1.0,1.0,3.0592,1.0,0.0,0.0,53.5428,12.0,64.0,0.0714285714285714,9.55102040816327,13.0,4.48148148148148,14.0,2.26843100189036,6.0,160.130995750427,20.23,7.0,14.0
InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,3.0,2.0,2.5344,3.0,0.0,0.0,57.2688,6.0,66.0,0.142857142857143,12.0714285714286,14.0,5.18559556786704,14.0,3.27272727272727,7.0,178.125995635986,41.82,8.0,14.0
InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,5.0,3.0,1.8156,6.0,0.0,0.0,62.9998,5.0,74.0,0.2,13.0666666666667,15.0,4.88842975206612,15.0,3.2256,7.0,212.192997932434,89.85,8.0,15.0
InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,4.0,3.0,2.9479,4.0,0.0,0.0,64.3128,6.0,70.0,0.2,13.0666666666667,15.0,5.915,15.0,3.5,8.0,210.19299697876,67.12,9.0,15.0
InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,5.0,6.0,4.7809,5.0,0.0,0.0,108.7353,12.0,138.0,0.214285714285714,23.280612244898,27.0,9.66686496133254,28.0,5.9904,11.0,340.252991676331,62.13,12.0,28.0
InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,3.0,0.0,0.5566,3.0,0.0,0.0,36.9316,6.0,42.0,0.0,7.11111111111111,9.0,2.72222222222222,9.0,1.70414201183432,4.0,116.078997612,72.27,5.0,9.0
InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,4.0,5.0,3.1243,5.0,3.0,1.0,75.601,11.0,102.0,0.238095238095238,16.3718820861678,20.0,6.84,21.0,4.49632653061224,8.0,277.625993728638,57.01,9.0,21.0
InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,2.0,3.0,3.5794,2.0,0.0,5.0,64.4482,6.0,100.0,0.15,15.39,19.0,5.78,20.0,3.19113573407202,8.0,302.037991523743,20.31,9.0,20.0
InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,6.0,3.0,1.5987,6.0,0.0,0.0,55.1572,6.0,72.0,0.2,13.0666666666667,15.0,5.36507936507936,15.0,3.8109640831758,8.0,220.16499710083,110.36,9.0,15.0
InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,5.0,3.0,3.94878,6.0,0.0,3.0,98.2218,18.0,136.0,0.107142857142857,20.7270408163265,26.0,9.0,28.0,4.54320987654321,12.0,398.571990966797,91.8,13.0,28.0
InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,4.0,1.0,0.36,4.0,0.0,0.0,31.4895,6.0,40.0,0.111111111111111,7.11111111111111,9.0,3.2396694214876,9.0,2.0,4.0,118.074997901917,69.86,5.0,9.0
InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,6.0,5.0,1.894,6.0,0.0,0.0,52.4543,0.0,60.0,0.384615384615385,14.0,14.0,6.47750865051903,13.0,5.48096885813149,7.0,209.052996635437,87.16,8.0,13.0
InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,1.0,1.0,-0.6876,2.0,0.0,0.0,20.5075,0.0,22.0,0.2,6.0,6.0,2.22222222222222,5.0,3.0,2.0,80.0419979095459,40.13,3.0,5.0
InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,6.0,5.0,4.6379,6.0,0.0,0.0,101.4819,18.0,150.0,0.161290322580645,21.2403746097815,28.0,9.42768595041322,31.0,4.85492674518816,15.0,356.251991271973,67.87,16.0,31.0
InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,7.0,10.0,5.6909,5.0,0.0,4.0,103.3025,12.0,156.0,0.3125,27.24609375,31.0,11.9234404536862,32.0,7.77520661157025,14.0,446.655987739563,107.65,15.0,32.0
InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,8.0,11.0,2.7724,8.0,0.0,0.0,77.791,0.0,82.0,0.611111111111111,19.0,19.0,9.8336483931947,18.0,7.3728,8.0,311.21199798584,138.26,9.0,18.0
InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,10.0,9.0,3.4668,10.0,0.0,4.0,112.6074,12.0,196.0,0.230769230769231,28.9940828402367,36.0,11.6230968112611,39.0,6.11248197404262,15.0,510.702986717224,106.97,16.0,39.0
InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,11.0,7.0,1.7951,11.0,0.0,0.0,94.5943,12.0,136.0,0.25,23.280612244898,27.0,10.15625,28.0,5.9904,12.0,378.26099395752,152.55,13.0,28.0
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InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,2.0,3.0,0.7771,3.0,0.0,1.0,47.3775,6.0,60.0,0.230769230769231,11.0769230769231,13.0,5.0242214532872,13.0,3.7037037037037,7.0,191.548995018005,49.36,8.0,13.0
InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,4.0,3.0,0.6152,3.0,0.0,0.0,42.8718,5.0,56.0,0.25,10.0833333333333,12.0,4.296875,12.0,2.25,5.0,162.083996772766,83.87,6.0,12.0
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InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,7.0,10.0,5.6909,5.0,0.0,4.0,103.3025,12.0,156.0,0.3125,27.24609375,31.0,11.9234404536862,32.0,7.77520661157025,15.0,446.655987739563,107.65,16.0,32.0
InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,4.0,7.0,3.3171,4.0,0.0,1.0,84.0088,6.0,92.0,0.35,18.05,20.0,9.10650887573964,20.0,5.05785123966942,7.0,275.629993438721,52.9,8.0,20.0
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InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,5.0,7.0,3.0975,5.0,0.0,0.0,87.515,12.0,110.0,0.291666666666667,19.3263888888889,23.0,10.0957336108221,24.0,5.5,10.0,294.200992584229,57.12,11.0,24.0
InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,7.0,7.0,2.9844,7.0,0.0,0.0,71.736,6.0,84.0,0.388888888888889,16.0555555555556,18.0,7.55555555555556,18.0,4.89795918367347,8.0,275.160997390747,104.6,9.0,18.0
InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,3.0,7.0,-0.1384,3.0,1.0,0.0,55.6025,0.0,50.0,0.583333333333333,13.0,13.0,8.59171597633136,12.0,9.91735537190083,9.0,168.110996246338,46.26,10.0,12.0
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InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,2.0,0.0,2.585,3.0,0.0,0.0,46.872,10.0,52.0,0.0,6.69421487603306,10.0,2.56,11.0,1.2409972299169,4.0,162.218000411987,79.93,5.0,11.0
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InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,8.0,9.0,3.5413,9.0,0.0,0.0,92.0715,10.0,120.0,0.36,20.3136,24.0,9.08734693877551,25.0,5.25,12.0,353.210995674133,126.08,13.0,25.0
InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,5.0,4.0,1.6742,5.0,0.0,0.0,53.1588,0.0,50.0,0.363636363636364,12.0,12.0,5.61224489795918,11.0,6.25,7.0,176.15599822998,79.48,8.0,11.0
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InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,5.0,6.0,5.0573,1.0,1.0,0.0,86.1617,6.0,104.0,0.285714285714286,19.047619047619,21.0,7.51300728407908,21.0,5.0,8.0,274.170993804932,103.67,9.0,21.0
InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,7.0,6.0,2.172,9.0,0.0,0.0,69.046,5.0,76.0,0.375,14.0625,16.0,6.07438016528926,16.0,3.76923076923077,8.0,291.251001358032,158.02,9.0,16.0
InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,3.0,2.0,1.286,3.0,0.0,0.0,43.9584,6.0,50.0,0.181818181818182,9.09090909090909,11.0,4.13265306122449,11.0,2.21453287197232,5.0,142.09299659729,44.48,6.0,11.0
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InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,0.0,1.0,4.007,0.0,0.0,1.0,56.888,12.0,64.0,0.0714285714285714,9.55102040816327,13.0,4.48148148148148,14.0,2.47933884297521,6.0,179.584995269775,0.0,7.0,14.0
InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,3.0,0.0,0.8867,3.0,0.0,0.0,41.9721,0.0,42.0,0.0,7.11111111111111,9.0,2.72222222222222,9.0,1.70414201183432,4.0,152.203001022339,65.07,5.0,9.0
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InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,2.0,7.0,6.66240000000001,2.0,3.0,4.0,107.163,12.0,156.0,0.225806451612903,23.6586888657648,29.0,9.24038026256225,31.0,5.08680462241333,14.0,400.697988510132,26.3,15.0,31.0
InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,2.0,1.0,1.9051,3.0,0.0,2.0,56.78,11.0,78.0,0.0625,11.484375,15.0,4.47258979206049,16.0,2.24,6.0,237.020994186401,53.02,7.0,16.0
InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,4.0,4.0,5.1935,4.0,0.0,3.0,70.629,6.0,78.0,0.25,14.0625,16.0,5.55765595463138,16.0,3.49519890260631,7.0,313.48499584198,69.59,8.0,16.0
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InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,1.0,3.3536,0.0,0.0,0.0,51.878,12.0,58.0,0.0769230769230769,8.59171597633136,12.0,4.296875,13.0,2.25,6.0,144.131996154785,0.0,7.0,13.0
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InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,2.0,0.0,-0.7827,2.0,0.0,0.0,18.7931,5.0,26.0,0.0,4.16666666666667,6.0,1.63265306122449,6.0,0.979591836734694,2.0,80.0499992370605,68.32,3.0,6.0
InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,4.0,7.0,3.4406,4.0,0.0,0.0,95.026,12.0,118.0,0.28,20.3136,24.0,9.62975778546713,25.0,5.25,9.0,302.223992347717,46.61,10.0,25.0
InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,5.0,3.0,4.1851,5.0,0.0,0.0,85.5184,6.0,108.0,0.136363636363636,17.3553719008264,21.0,7.05078125,22.0,4.48753462603878,9.0,282.26299571991,61.21,10.0,22.0
InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,6.0,8.0,2.7426,6.0,0.0,1.0,69.1905,0.0,80.0,0.470588235294118,18.0,18.0,8.22684310018904,17.0,5.26748971193416,8.0,280.538994789124,74.88,9.0,17.0
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,4.0,2.0,2.8578,0.0,0.0,0.0,48.823,6.0,62.0,0.153846153846154,11.0769230769231,13.0,4.48148148148148,13.0,2.72108843537415,5.0,176.086996078491,91.64,6.0,13.0
InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,4.0,2.0,3.4863,4.0,0.0,2.0,65.8312,6.0,96.0,0.105263157894737,14.409972299169,18.0,5.17479191438763,19.0,2.65927977839335,7.0,277.041993141174,46.61,8.0,19.0
InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,4.0,4.0,1.2598,4.0,0.0,0.0,49.121,6.0,64.0,0.285714285714286,12.0714285714286,14.0,5.77777777777778,14.0,2.99432892249527,6.0,184.105995178223,52.6,7.0,14.0
InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,5.0,5.0,2.9028,5.0,5.0,0.0,86.2782,0.0,132.0,0.192307692307692,18.7810650887574,24.0,6.9575,26.0,3.24107142857143,11.0,306.211992263794,63.68,12.0,26.0
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%2C1-2H3,4.0,10.0,3.6004,4.0,4.0,0.0,76.823,6.0,88.0,0.5,18.05,20.0,10.6875,20.0,6.54934601664685,12.0,256.171993255615,52.6,13.0,20.0
InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,1.0,2.81,0.0,0.0,0.0,40.531,6.0,40.0,0.111111111111111,7.11111111111111,9.0,3.2396694214876,9.0,2.0,4.0,108.098997116089,0.0,5.0,9.0
InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,7.0,8.0,4.4667,7.0,0.0,1.0,94.5842,6.0,116.0,0.333333333333333,19.3263888888889,23.0,8.39273356401384,24.0,4.15879017013232,9.0,376.71799659729,123.04,10.0,24.0
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,1.0,0.0,4.6592,1.0,0.0,5.0,53.1568,6.0,60.0,0.0,10.0833333333333,12.0,3.39506172839506,12.0,1.5625,4.0,265.329993247986,20.23,5.0,12.0
InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,5.0,11.0,6.3895,5.0,6.0,1.0,104.336,12.0,116.0,0.423076923076923,21.301775147929,25.0,12.3984375,26.0,8.04432132963989,15.0,355.740993499756,77.38,16.0,26.0
InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,3.0,6.0,3.4755,3.0,0.0,0.0,81.966,11.0,98.0,0.285714285714286,16.3718820861678,20.0,7.85204081632653,21.0,4.02337472607743,9.0,250.191993713379,29.54,10.0,21.0
InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,5.0,6.0,3.5856,5.0,0.0,1.0,103.2562,12.0,136.0,0.206896551724138,21.7027348394768,27.0,10.6837606837607,29.0,5.75778546712803,11.0,365.686990737915,48.0,12.0,29.0
InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,3.0,7.0,3.1641,3.0,0.0,1.0,80.101,6.0,88.0,0.368421052631579,17.0526315789474,19.0,8.3232,19.0,4.23140495867769,7.0,261.622993469238,29.54,8.0,19.0
InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,4.0,5.0,3.6512,4.0,0.0,4.0,58.7885,0.0,60.0,0.416666666666667,13.0,13.0,4.48148148148148,12.0,4.1522491349481,5.0,373.727994918823,54.57,6.0,12.0
InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,4.0,7.0,6.31708,4.0,3.0,3.0,107.912,12.0,152.0,0.225806451612903,23.6586888657648,29.0,10.08,31.0,5.43751795461074,14.0,416.149989128113,59.32,15.0,31.0
InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,6.0,3.0,3.0873,6.0,0.0,2.0,75.8302,6.0,108.0,0.136363636363636,17.3553719008264,21.0,7.05078125,22.0,4.05,9.0,317.066992759705,73.21,10.0,22.0
InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,6.0,7.0,4.2353,6.0,0.0,0.0,79.249,6.0,90.0,0.368421052631579,17.0526315789474,19.0,7.69526627218935,19.0,5.47919143876338,8.0,283.183997154236,95.37,9.0,19.0
InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,3.0,5.0,4.7952,3.0,0.0,0.0,68.977,6.0,64.0,0.357142857142857,12.0714285714286,14.0,5.77777777777778,14.0,3.96,7.0,231.217000007629,76.43,8.0,14.0
InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,4.0,2.0,3.2695,4.0,0.0,0.0,67.2758,6.0,78.0,0.117647058823529,12.4567474048443,16.0,6.07438016528926,17.0,3.49519890260631,8.0,222.203996658325,67.12,9.0,17.0
InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,3.0,4.0,1.198,5.0,0.0,1.0,91.3241,11.0,144.0,0.137931034482759,19.3222354340071,26.0,7.78799351000541,29.0,3.56033324375168,12.0,337.224991798401,69.81,13.0,29.0
InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,2.0,0.0,1.8584,2.0,0.0,0.0,52.5584,0.0,76.0,0.0,9.2421875,14.0,3.86776859504132,16.0,1.64828303850156,6.0,172.14599609375,6.48,7.0,16.0
InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,3.0,5.0,4.3991,3.0,0.0,2.0,92.5108,12.0,112.0,0.217391304347826,18.3402646502836,22.0,7.71349862258953,23.0,4.30839002267574,9.0,411.991991996765,46.53,10.0,23.0
InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,6.0,6.0,1.4807,6.0,0.0,0.0,48.4825,0.0,60.0,0.461538461538462,14.0,14.0,6.47750865051903,13.0,5.48096885813149,7.0,211.044996261597,80.87,8.0,13.0
InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,5.0,15.0,2.9336,5.0,8.0,0.0,82.7198,0.0,78.0,0.789473684210526,20.0,20.0,15.39,19.0,19.0588235294118,16.0,254.183994293213,88.2,17.0,19.0
InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,3.0,5.0,3.4492,3.0,3.0,0.0,85.846,0.0,116.0,0.217391304347826,18.3402646502836,22.0,6.85714285714286,23.0,3.44047080126754,11.0,276.205992698669,43.37,12.0,23.0
InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,5.0,10.0,5.0033,5.0,2.0,3.0,91.712,12.0,132.0,0.357142857142857,23.280612244898,27.0,11.2534626038781,28.0,8.09951325040563,17.0,363.205989837646,57.65,18.0,28.0
InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,10.0,8.0,2.9201,10.0,0.0,1.0,96.082,12.0,134.0,0.285714285714286,23.280612244898,27.0,10.6837606837607,28.0,6.77953825260299,13.0,399.706993103027,148.45,14.0,28.0
InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,10.0,6.0,1.1927,10.0,0.0,0.0,88.31,12.0,130.0,0.222222222222222,22.2908093278464,26.0,9.97229916897507,27.0,6.26086956521739,12.0,366.249994277954,164.57,13.0,27.0
InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,1.0,3.0,1.4936,1.0,0.0,0.0,62.3268,11.0,68.0,0.2,10.5155555555556,14.0,5.18559556786704,15.0,2.5344,7.0,172.14599609375,39.67,8.0,15.0
InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,1.0,3.0,4.7381,2.0,0.0,3.0,87.557,18.0,128.0,0.115384615384615,18.7810650887574,24.0,7.70914127423823,26.0,4.41145833333333,10.0,315.20899105072,22.0,11.0,26.0
InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,4.0,6.0,5.9812,2.0,0.0,4.0,82.961,12.0,122.0,0.24,20.3136,24.0,8.5895061728395,25.0,5.49702541914548,11.0,350.614990234375,64.28,12.0,25.0
InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,3.0,3.0,1.1705,4.0,0.0,3.0,50.4555,6.0,66.0,0.214285714285714,12.0714285714286,14.0,5.18559556786704,14.0,3.59183673469388,7.0,252.439993858337,62.25,8.0,14.0
InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,6.0,2.0,-1.4074,6.0,0.0,0.0,35.2562,0.0,58.0,0.166666666666667,10.0833333333333,12.0,3.80622837370242,12.0,1.8595041322314,5.0,168.059995651245,107.22,6.0,12.0
InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,2.0,1.0,-0.3677,3.0,0.0,0.0,35.8714,6.0,46.0,0.1,8.1,10.0,3.40828402366864,10.0,1.99111111111111,4.0,130.081996917725,66.15,5.0,10.0
InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,5.0,8.0,5.1946,1.0,3.0,3.0,84.316,6.0,124.0,0.32,20.3136,24.0,8.13148283418554,25.0,4.80340264650284,8.0,331.164991378784,94.88,9.0,25.0
InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,4.0,3.0,0.2384,5.0,0.0,3.0,49.8159,6.0,72.0,0.2,13.0666666666667,15.0,5.36507936507936,15.0,3.2256,7.0,249.991993904114,88.27,8.0,15.0
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.0,0.0,1.9222,1.0,0.0,1.0,35.8644,6.0,36.0,0.0,6.125,8.0,2.52,8.0,1.8,4.0,121.525997161865,26.02,5.0,8.0
InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,0.0,0.0,3.853,0.0,0.0,4.0,63.106,0.0,22.0,0.0,6.0,6.0,2.22222222222222,5.0,3.0,2.0,531.637996673584,0.0,3.0,5.0
InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,3.0,4.0,1.8637,3.0,0.0,0.0,55.3,6.0,78.0,0.25,11.484375,15.0,4.47258979206049,16.0,1.96875,8.0,192.128994941711,38.83,9.0,16.0
InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,9.0,1.0,-1.7881,9.0,1.0,0.0,111.3691,6.0,186.0,0.0285714285714286,25.1036734693878,32.0,8.29369797859691,35.0,3.37035123966942,10.0,420.247989654541,182.82,11.0,35.0
InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,4.0,2.0,0.6726,3.0,0.0,0.0,21.4513,0.0,20.0,0.4,6.0,6.0,3.2,5.0,5.33333333333333,3.0,102.992999076843,80.67,4.0,5.0
InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,3.0,7.0,2.9815,3.0,2.0,0.0,55.683,0.0,46.0,0.636363636363636,12.0,12.0,7.63888888888889,11.0,5.32544378698225,6.0,170.171998023987,45.61,7.0,11.0
InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,5.0,6.0,5.1914,1.0,0.0,3.0,81.839,6.0,116.0,0.260869565217391,21.0434782608696,23.0,7.92,23.0,4.98866213151927,7.0,319.153991699219,94.88,8.0,23.0
InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,0.0,3.0,6.4955,0.0,0.0,5.0,85.037,12.0,98.0,0.15,15.39,19.0,6.18549346016647,20.0,3.98615916955017,9.0,345.418991088867,0.0,10.0,20.0
InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,5.0,1.0,2.3642,5.0,0.0,0.0,54.7336,6.0,86.0,0.0588235294117647,12.4567474048443,16.0,4.3491124260355,17.0,2.20415224913495,6.0,228.187996864319,74.86,7.0,17.0
InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,3.0,7.0,5.76050000000001,3.0,3.0,0.0,102.946,12.0,136.0,0.25,20.7270408163265,26.0,9.0,28.0,5.09342560553633,14.0,324.249991416931,35.53,15.0,28.0
InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,4.0,2.0,1.7548,4.0,0.0,0.0,52.8265,10.0,70.0,0.133333333333333,10.5155555555556,14.0,4.68,15.0,2.5344,7.0,182.11799621582,70.5,8.0,15.0
InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,8.0,4.0,2.0595,8.0,0.0,1.0,81.9805,12.0,116.0,0.166666666666667,19.3263888888889,23.0,8.39273356401384,24.0,5.5,11.0,345.682994842529,138.27,12.0,24.0
InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,3.0,4.0,1.959,3.0,1.0,0.0,48.6803,6.0,58.0,0.307692307692308,11.0769230769231,13.0,5.671875,13.0,3.7037037037037,8.0,168.106995582581,46.53,9.0,13.0
InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,0.0,2.2836,0.0,0.0,4.0,21.398,0.0,20.0,0.0,5.0,5.0,1.0,4.0,0.0,1.0,137.36799621582,0.0,2.0,4.0
InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,3.0,3.0,2.8125,3.0,0.0,3.0,54.8548,6.0,78.0,0.1875,14.0625,16.0,5.55765595463138,16.0,4.42361111111111,7.0,221.116993904114,35.83,8.0,16.0
InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,4.0,8.0,4.4174,4.0,2.0,0.0,64.7305,0.0,52.0,0.666666666666667,13.0,13.0,7.40816326530612,12.0,6.12244897959184,7.0,223.194000244141,86.71,8.0,12.0
InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,3.0,1.0,2.87488,3.0,0.0,2.0,57.1467,11.0,100.0,0.05,13.005,18.0,4.83555555555556,20.0,2.4,7.0,242.139993667603,58.04,8.0,20.0
InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,5.0,3.0,2.0803,5.0,0.0,0.0,43.8683,0.0,42.0,0.333333333333333,10.0,10.0,4.0,9.0,3.70247933884298,4.0,173.08899974823,94.0,5.0,9.0
InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,4.0,5.0,3.946,3.0,0.0,4.0,76.809,12.0,124.0,0.2,20.3136,24.0,8.13148283418554,25.0,5.25,11.0,354.602990150452,95.18,12.0,25.0
InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,3.0,2.0,2.7624,3.0,0.0,0.0,60.5638,11.0,74.0,0.125,11.484375,15.0,5.36507936507936,16.0,2.76543209876543,7.0,190.136995315552,41.82,8.0,16.0
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,0.0,2.34,0.0,0.0,1.0,31.452,6.0,30.0,0.0,5.14285714285714,7.0,2.34375,7.0,1.5,3.0,107.518997192383,0.0,4.0,7.0
InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,2.0,4.0,4.1724,3.0,19.0,0.0,105.3153,0.0,154.0,0.133333333333333,20.28,27.0,7.35626980534178,30.0,3.33615504566719,13.0,336.260991096497,60.36,14.0,30.0
InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,6.0,8.0,4.2389,7.0,0.0,1.0,101.241,17.0,136.0,0.275862068965517,21.7027348394768,27.0,10.6837606837607,29.0,5.75778546712803,14.0,369.678991317749,65.82,15.0,29.0
InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,4.0,4.0,2.1609,4.0,0.0,3.0,47.9213,0.0,56.0,0.363636363636364,12.0,12.0,3.80622837370242,11.0,2.77777777777778,4.0,249.372995376587,65.57,5.0,11.0
InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,6.0,6.0,2.7904,7.0,2.0,0.0,81.7026,10.0,102.0,0.272727272727273,17.3553719008264,21.0,8.58501783590963,22.0,4.48753462603878,10.0,272.178994178772,92.23,11.0,22.0
InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,5.0,8.0,5.0234,1.0,1.0,4.0,82.312,6.0,112.0,0.347826086956522,21.0434782608696,23.0,8.90909090909091,23.0,5.5,8.0,342.595991134644,94.88,9.0,23.0
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,1.0,0.0,2.194,1.0,0.0,0.0,45.0654,6.0,48.0,0.0,8.1,10.0,2.93877551020408,10.0,1.75,4.0,122.105997085571,26.02,5.0,10.0
InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,0.0,2.0143,0.0,0.0,4.0,16.653,0.0,20.0,0.0,5.0,5.0,1.0,4.0,0.0,1.0,120.912996292114,0.0,2.0,4.0
InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,3.0,3.0,4.0676,3.0,0.0,2.0,87.0368,18.0,116.0,0.125,16.84375,22.0,7.26643598615917,24.0,3.44047080126754,8.0,319.1059923172,46.01,9.0,24.0
InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,3.0,2.0,2.5779,3.0,2.0,1.0,59.5152,6.0,84.0,0.117647058823529,12.4567474048443,16.0,4.704,17.0,2.65140478668054,7.0,225.589994430542,29.54,8.0,17.0
InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,3.0,3.0,0.948800000000001,5.0,0.0,1.0,89.1661,11.0,154.0,0.1,18.0555555555556,26.0,6.51878678134903,30.0,2.78260869565217,11.0,337.224991798401,69.81,12.0,30.0
InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,2.0,2.0,3.4368,2.0,0.0,0.0,74.6884,12.0,100.0,0.0952380952380952,13.9591836734694,19.0,6.18549346016647,21.0,2.88,9.0,232.200994491577,6.48,10.0,21.0
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InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,6.0,5.0,3.6647,4.0,0.0,0.0,64.421,6.0,76.0,0.3125,14.0625,16.0,6.07438016528926,16.0,4.0768,8.0,253.130997657776,115.41,9.0,16.0
InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,5.0,7.0,4.4864,5.0,0.0,4.0,82.871,12.0,126.0,0.269230769230769,21.301775147929,25.0,9.27392257121987,26.0,6.2823147647377,14.0,362.62598991394,57.65,15.0,26.0
InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,4.0,4.0,3.8734,4.0,0.0,4.0,69.161,6.0,88.0,0.222222222222222,16.0555555555556,18.0,6.43786982248521,18.0,2.96296296296296,8.0,325.917991638184,52.6,9.0,18.0
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InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,3.0,1.0,2.0086,1.0,0.0,0.0,44.4134,6.0,52.0,0.0909090909090909,9.09090909090909,11.0,3.6,11.0,2.21453287197232,5.0,144.088996887207,71.84,6.0,11.0
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InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,3.0,2.0,1.1788,3.0,0.0,0.0,39.4463,6.0,50.0,0.181818181818182,9.09090909090909,11.0,4.13265306122449,11.0,2.5,6.0,144.08499622345,46.53,7.0,11.0
InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,6.0,9.0,4.5402,6.0,0.0,0.0,92.0302,6.0,104.0,0.409090909090909,20.0454545454545,22.0,9.33333333333333,22.0,6.97887970615243,9.0,321.208995819092,98.69,10.0,22.0
InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,6.0,4.0,1.2198,6.0,0.0,0.0,65.544,6.0,82.0,0.235294117647059,15.0588235294118,17.0,6.25,17.0,4.0,7.0,220.146995544434,58.56,8.0,17.0
InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,6.0,20.0,4.27260000000001,6.0,16.0,0.0,118.2654,0.0,130.0,0.666666666666667,28.0333333333333,30.0,18.56,30.0,13.9171597633136,23.0,384.257989883423,96.22,24.0,30.0
InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,3.0,1.0,1.1599,2.0,0.0,0.0,36.767,5.0,48.0,0.1,8.1,10.0,2.93877551020408,10.0,1.55017301038062,4.0,134.073997497559,63.64,5.0,10.0
InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,3.0,2.0,1.9908,4.0,1.0,1.0,57.6008,6.0,68.0,0.142857142857143,12.0714285714286,14.0,4.68,14.0,2.34319526627219,6.0,248.014995574951,55.12,7.0,14.0
InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,4.0,8.0,7.46098,4.0,3.0,4.0,130.392,12.0,160.0,0.25,24.638671875,30.0,9.86805555555556,32.0,5.50676378772112,14.0,645.861989021301,59.32,15.0,32.0
InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,6.0,4.0,0.5846,4.0,0.0,1.0,59.2281,6.0,84.0,0.222222222222222,13.4320987654321,17.0,6.25,18.0,4.0,9.0,245.584995269775,86.34,10.0,18.0
InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,0.0,0.0,5.8616,0.0,0.0,11.0,92.452,0.0,164.0,0.0,13.44,21.0,2.22222222222222,25.0,0.473372781065089,5.0,510.092987060547,0.0,6.0,25.0
InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,6.0,7.0,3.5942,7.0,0.0,0.0,79.75,11.0,98.0,0.333333333333333,16.3718820861678,20.0,7.85204081632653,21.0,4.76470588235294,10.0,297.190997123718,100.3,11.0,21.0
InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,2.0,0.0,4.04356,2.0,0.0,4.0,55.912,6.0,68.0,0.0,12.0714285714286,14.0,4.68,14.0,2.02040816326531,5.0,265.913993835449,47.58,6.0,14.0
InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,5.0,5.0,2.3119,5.0,3.0,0.0,62.3448,0.0,60.0,0.384615384615385,14.0,14.0,6.47750865051903,13.0,6.1875,7.0,200.177997589111,79.48,8.0,13.0
InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,3.0,4.0,2.2549,3.0,0.0,2.0,77.7782,17.0,116.0,0.166666666666667,16.84375,22.0,7.26643598615917,24.0,3.92561983471074,9.0,300.278993606567,30.71,10.0,24.0
InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,0.0,0.0,5.6828,0.0,0.0,8.0,81.216,0.0,114.0,0.0,13.005,18.0,3.17896274653031,20.0,0.998959417273673,5.0,403.733989715576,0.0,6.0,20.0
InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,4.0,2.0,3.1964,4.0,0.0,3.0,62.6032,6.0,86.0,0.117647058823529,12.4567474048443,16.0,4.3491124260355,17.0,2.48828125,6.0,292.5299949646,62.68,7.0,17.0
InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,1.0,0.0,1.5196,1.0,3.0,0.0,28.092,0.0,30.0,0.0,5.14285714285714,7.0,2.34375,7.0,1.5,3.0,88.0649976730347,17.07,4.0,7.0
InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,3.0,3.0,3.5533,3.0,0.0,2.0,81.9848,18.0,116.0,0.125,16.84375,22.0,7.26643598615917,24.0,3.44047080126754,8.0,302.650992393494,46.01,9.0,24.0
InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,4.0,8.0,4.6024,5.0,1.0,3.0,91.852,11.0,112.0,0.333333333333333,19.3263888888889,23.0,9.474609375,24.0,5.5,11.0,360.542991638184,47.36,12.0,24.0
InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,8.0,8.0,4.09318,8.0,0.0,0.0,106.781,18.0,148.0,0.25,24.638671875,30.0,12.8888888888889,32.0,6.99768595041322,13.0,386.257990837097,103.56,14.0,32.0
InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,3.0,4.0,3.99,4.0,3.0,2.0,86.1128,11.0,108.0,0.181818181818182,17.3553719008264,21.0,7.05078125,22.0,4.48753462603878,8.0,309.090992927551,50.94,9.0,22.0
InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,3.0,1.0,0.9875,4.0,0.0,3.0,48.6964,6.0,64.0,0.0769230769230769,11.0769230769231,13.0,4.02216066481994,13.0,2.08333333333333,5.0,238.436994552612,79.04,6.0,13.0
InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,4.0,2.0,2.8514,4.0,0.0,3.0,62.8682,0.0,86.0,0.117647058823529,12.4567474048443,16.0,4.3491124260355,17.0,2.48828125,6.0,292.5299949646,62.68,7.0,17.0
InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,2.0,4.0,5.6705,2.0,0.0,0.0,96.5196,12.0,120.0,0.166666666666667,19.3263888888889,23.0,7.48611111111111,24.0,4.15879017013232,9.0,284.228992462158,40.46,10.0,24.0
InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,10.0,7.0,7.4685,6.0,0.0,0.0,135.6946,23.0,188.0,0.179487179487179,28.9940828402367,36.0,13.3752066115702,39.0,7.15856633514731,15.0,470.291989326477,178.41,16.0,39.0
InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,3.0,6.0,3.6629,4.0,3.0,2.0,79.9058,11.0,100.0,0.285714285714286,16.3718820861678,20.0,7.31985731272295,21.0,4.25,8.0,297.079993247986,50.94,9.0,21.0
InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,1.0,1.0,3.3431,1.0,0.0,1.0,51.8168,6.0,60.0,0.0833333333333333,10.0833333333333,12.0,3.39506172839506,12.0,2.49307479224377,5.0,171.561995506287,20.23,6.0,12.0
InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,4.0,6.0,2.04,4.0,0.0,0.0,58.355,6.0,72.0,0.375,14.0625,16.0,7.35,16.0,4.0768,8.0,208.127994537354,52.6,9.0,16.0
InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,2.0,3.0,1.7755,3.0,0.0,3.0,52.6605,6.0,66.0,0.214285714285714,12.0714285714286,14.0,5.18559556786704,14.0,3.59183673469388,7.0,250.44399356842,49.36,8.0,14.0
InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,0.0,2.0,0.9314,0.0,0.0,1.0,33.6194,0.0,28.0,0.333333333333333,7.0,7.0,2.34375,6.0,6.0,3.0,109.5149974823,0.0,4.0,6.0
InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,2.0,3.0,0.857199999999999,3.0,0.0,1.0,47.2355,6.0,60.0,0.230769230769231,11.0769230769231,13.0,5.0242214532872,13.0,3.7037037037037,6.0,191.548995018005,49.36,7.0,13.0
InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,4.0,2.0,2.3227,4.0,0.0,0.0,61.4688,6.0,84.0,0.117647058823529,12.4567474048443,16.0,4.704,17.0,2.83111111111111,7.0,206.135994911194,51.05,8.0,17.0
InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,2.0,4.0,2.9067,2.0,0.0,0.0,73.421,12.0,88.0,0.210526315789474,14.409972299169,18.0,6.9632,19.0,3.75,7.0,222.181994438171,20.31,8.0,19.0
InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.0,2.0,0.8595,0.0,0.0,0.0,44.6301,6.0,44.0,0.2,8.1,10.0,4.0,10.0,3.11111111111111,5.0,122.105997085571,27.64,6.0,10.0
InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,2.0,10.0,8.696,2.0,4.0,0.0,143.936,0.0,152.0,0.303030303030303,31.030303030303,33.0,16.6316928069227,33.0,13.0375735626981,21.0,404.338989257812,26.3,22.0,33.0
InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,4.0,0.0,1.2099,4.0,0.0,0.0,40.029,6.0,66.0,0.0,8.59171597633136,12.0,2.75,13.0,1.33136094674556,4.0,178.14799785614,75.11,5.0,13.0
InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,2.0,2.0,1.3655,3.0,0.0,2.0,48.031,6.0,62.0,0.153846153846154,11.0769230769231,13.0,4.48148148148148,13.0,2.26843100189036,4.0,214.99099445343,49.36,5.0,13.0
InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,5.0,6.0,3.2731,5.0,4.0,0.0,89.4827,0.0,106.0,0.260869565217391,18.3402646502836,22.0,9.33333333333333,23.0,4.99671268902038,11.0,298.257994651794,80.7,12.0,23.0
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,4.0,0.0,-0.1122,4.0,0.0,0.0,25.3616,6.0,36.0,0.0,6.125,8.0,2.52,8.0,1.8,4.0,108.055997848511,66.24,5.0,8.0
InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,2.0,2.0,3.8307,2.0,0.0,0.0,65.5829,6.0,84.0,0.117647058823529,12.4567474048443,16.0,4.704,17.0,2.83111111111111,8.0,198.159995079041,21.26,9.0,17.0
InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,3.0,3.0,2.9464,4.0,0.0,4.0,69.3927,12.0,104.0,0.142857142857143,16.3718820861678,20.0,6.40582726326743,21.0,3.62130177514793,9.0,294.598992347717,46.92,10.0,21.0
InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,4.0,5.0,3.6534,5.0,2.0,2.0,83.895,11.0,116.0,0.208333333333333,16.84375,22.0,7.26643598615917,24.0,3.75308641975309,9.0,325.089992523193,49.17,10.0,24.0
InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,3.0,5.0,4.1809,3.0,0.0,2.0,87.1308,12.0,112.0,0.217391304347826,18.3402646502836,22.0,7.71349862258953,23.0,4.30839002267574,9.0,323.089991569519,46.53,10.0,23.0
InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,3.0,7.0,2.9871,3.0,0.0,1.0,75.28,6.0,82.0,0.388888888888889,16.0555555555556,18.0,8.22684310018904,18.0,3.99583766909469,6.0,249.611993789673,29.54,7.0,18.0
InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,3.0,1.0,3.3479,3.0,3.0,2.0,66.5862,6.0,108.0,0.05,13.005,18.0,3.76470588235294,20.0,1.47635524798155,6.0,273.053993225098,37.38,7.0,20.0
InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,0.0,0.0,5.2415,0.0,0.0,7.0,76.098,0.0,108.0,0.0,12.0554016620499,17.0,2.93877551020408,19.0,0.900890548692904,5.0,368.280990600586,0.0,6.0,19.0
InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,2.0,3.0,1.5106,3.0,0.0,2.0,52.2455,6.0,66.0,0.214285714285714,12.0714285714286,14.0,5.18559556786704,14.0,3.59183673469388,7.0,227.001994132996,49.36,8.0,14.0
InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,6.0,3.0,-0.1902,6.0,0.0,0.0,39.6968,0.0,30.0,0.428571428571429,8.0,8.0,3.9375,7.0,7.2,4.0,144.184001922607,149.36,5.0,7.0
InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,17.0,13.0,1.1966,17.0,4.0,0.0,240.8297,0.0,344.0,0.188405797101449,58.5696282293636,66.0,25.0956734847771,69.0,14.5880490700435,24.0,862.517977714539,239.87,25.0,69.0
InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,5.0,8.0,2.2152,5.0,2.0,0.0,65.384,6.0,80.0,0.444444444444444,16.0555555555556,18.0,8.99173553719008,18.0,5.68047337278106,12.0,234.145994186401,65.49,13.0,18.0
InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,4.0,1.0,-0.66072,4.0,0.0,0.0,48.7105,6.0,72.0,0.0666666666666667,10.5155555555556,14.0,4.24489795918367,15.0,2.17283950617284,7.0,180.129997253418,117.6,8.0,15.0
InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,9.0,9.0,5.0378,9.0,12.0,0.0,198.8427,0.0,280.0,0.157894736842105,41.6288088642659,52.0,18.5077660037741,57.0,9.10374554102259,21.0,662.459982872009,103.19,22.0,57.0
InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,4.0,6.0,5.26898000000001,4.0,6.0,0.0,98.456,12.0,140.0,0.214285714285714,20.7270408163265,26.0,8.16326530612245,28.0,4.07756232686981,12.0,326.245991706848,59.32,13.0,28.0
InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,1.0,0.0,2.86508,1.0,0.0,2.0,41.177,6.0,46.0,0.0,8.1,10.0,3.40828402366864,10.0,1.75,4.0,168.989995956421,23.79,5.0,10.0
InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.0,0.0,5.2702,0.0,1.0,6.0,78.054,0.0,120.0,0.0,11.7959183673469,18.0,2.86127547666009,21.0,0.855424370683894,5.0,356.849990844727,0.0,6.0,21.0
InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,3.0,0.0,2.5746,5.0,0.0,0.0,63.805,15.0,84.0,0.0,10.1730103806228,15.0,3.7856,17.0,1.85123966942149,7.0,228.256999015808,99.33,8.0,17.0
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,2.2986,0.0,0.0,3.0,27.495,0.0,12.0,0.0,4.0,4.0,1.33333333333333,3.0,0.0,1.0,207.271997451782,0.0,2.0,3.0
InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,3.0,2.0,0.6209,3.0,0.0,1.0,54.7514,6.0,64.0,0.142857142857143,12.0714285714286,14.0,5.77777777777778,14.0,4.38781163434903,7.0,201.575996398926,69.19,8.0,14.0
InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,2.0,5.0,5.2059,2.0,0.0,3.0,88.121,12.0,106.0,0.227272727272727,17.3553719008264,21.0,7.51300728407908,22.0,4.48753462603878,11.0,330.532991409302,18.46,12.0,22.0
InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,1.0,0.0,4.4814,1.0,1.0,6.0,77.575,0.0,134.0,0.0,11.6370510396975,19.0,2.68698347107438,23.0,0.757396449704142,5.0,372.848990440369,12.53,6.0,23.0
InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.0,2.0,0.9314,0.0,0.0,1.0,33.6194,0.0,28.0,0.333333333333333,7.0,7.0,2.34375,6.0,6.0,3.0,109.5149974823,0.0,4.0,6.0
InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,3.0,3.0,2.6734,3.0,2.0,0.0,51.3492,0.0,52.0,0.25,10.0833333333333,12.0,5.61224489795918,12.0,3.515625,6.0,170.171998023987,45.61,7.0,12.0
InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,5.0,8.0,4.0218,6.0,2.0,0.0,91.9362,11.0,120.0,0.32,20.3136,24.0,9.08734693877551,25.0,4.60117700316885,10.0,308.207992553711,73.59,11.0,25.0
InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,5.0,9.0,4.0041,5.0,2.0,1.0,96.3467,0.0,104.0,0.391304347826087,21.0434782608696,23.0,11.5362663495838,23.0,7.18367346938776,14.0,333.710993766785,80.7,15.0,23.0
InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,4.0,7.0,4.7849,4.0,2.0,0.0,95.9615,6.0,118.0,0.28,20.3136,24.0,9.62975778546713,25.0,6.68244575936884,13.0,324.271993637085,63.97,14.0,25.0
InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,5.0,6.0,5.0817,6.0,0.0,1.0,90.622,11.0,112.0,0.260869565217391,18.3402646502836,22.0,7.71349862258953,23.0,4.30839002267574,10.0,346.642994880676,99.8,11.0,23.0
InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,5.0,7.0,4.6039,6.0,0.0,1.0,92.258,16.0,128.0,0.259259259259259,19.7530864197531,25.0,9.27392257121987,27.0,5.48960302457467,15.0,345.652991294861,70.79,16.0,27.0
InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,2.0,3.0,2.8873,1.0,0.0,0.0,85.2199,12.0,106.0,0.136363636363636,14.9173553719008,20.0,6.40582726326743,22.0,3.12244897959184,7.0,264.267995834351,32.98,8.0,22.0
InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,5.0,8.0,6.6296,5.0,0.0,0.0,134.1029,18.0,174.0,0.222222222222222,26.0740740740741,33.0,11.8231449442522,36.0,5.55555555555556,12.0,412.318989753723,59.59,13.0,36.0
InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,5.0,5.0,4.2636,5.0,0.0,0.0,72.117,6.0,76.0,0.3125,14.0625,16.0,6.07438016528926,16.0,3.76923076923077,8.0,263.214999198914,94.89,9.0,16.0
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,1.0,1.0,1.0921,2.0,0.0,0.0,24.0955,5.0,30.0,0.142857142857143,5.14285714285714,7.0,2.34375,7.0,1.18518518518519,3.0,92.0529975891113,30.21,4.0,7.0
InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,1.0,0.0,4.4527,1.0,0.0,7.0,75.619,0.0,122.0,0.0,11.7959183673469,18.0,2.72,21.0,0.783673469387755,5.0,384.279990196228,12.53,6.0,21.0
InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,1.0,0.0,2.3218,1.0,3.0,0.0,41.779,0.0,50.0,0.0,8.1,10.0,2.56,10.0,2.28571428571429,3.0,124.097996711731,17.07,4.0,10.0
InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,2.0,1.0,1.2774,2.0,0.0,0.0,37.4064,6.0,40.0,0.111111111111111,7.11111111111111,9.0,3.2396694214876,9.0,2.0,5.0,114.082997322083,35.25,6.0,9.0
InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,7.0,9.0,2.8301,7.0,0.0,0.0,72.0123,0.0,66.0,0.6,16.0,16.0,9.07407407407407,15.0,7.8641975308642,10.0,269.198999404907,128.53,11.0,15.0
InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,6.0,13.0,7.1504,8.0,0.0,0.0,198.2655,24.0,264.0,0.240740740740741,41.1694101508916,50.0,18.5562130177515,54.0,11.2753019575177,21.0,670.577987670898,142.08,22.0,54.0
InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,3.0,4.0,-2.3629,4.0,0.0,0.0,39.7369,0.0,48.0,0.4,11.0,11.0,4.13265306122449,10.0,6.4,5.0,169.031997680664,114.88,6.0,10.0
InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,1.0,0.0,3.6169,1.0,0.0,6.0,75.941,0.0,146.0,0.0,10.6875,19.0,2.16659725114536,24.0,0.532778355879292,5.0,372.848990440369,12.53,6.0,24.0
InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,2.0,0.0,1.9404,2.0,0.0,0.0,43.4078,11.0,56.0,0.0,7.63888888888889,11.0,3.1640625,12.0,1.45124716553288,4.0,138.104996681213,33.12,5.0,12.0
InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,6.0,11.0,5.2961,6.0,4.0,0.0,107.62,6.0,128.0,0.407407407407407,22.2908093278464,26.0,10.518626734843,27.0,6.84297520661157,12.0,348.297993659973,67.31,13.0,27.0
InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,5.0,13.0,3.7177,5.0,3.0,0.0,92.762,6.0,110.0,0.52,20.3136,24.0,12.3688888888889,25.0,7.42439737034332,15.0,308.203991889954,46.15,16.0,25.0
InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,3.0,6.0,4.002,3.0,3.0,0.0,87.21,0.0,116.0,0.260869565217391,18.3402646502836,22.0,6.85714285714286,23.0,3.44047080126754,11.0,276.205992698669,43.37,12.0,23.0
InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,4.0,6.0,3.4734,4.0,0.0,6.0,91.0294,0.0,108.0,0.272727272727273,20.0454545454545,22.0,8.203125,22.0,5.8641975308642,10.0,420.85399055481,74.06,11.0,22.0
InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,7.0,10.0,5.504,7.0,0.0,0.0,101.0857,6.0,110.0,0.434782608695652,21.0434782608696,23.0,9.474609375,23.0,8.08080808080808,11.0,373.331998825073,140.21,12.0,23.0
InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,0.0,1.9352,0.0,0.0,2.0,20.846,0.0,12.0,0.0,4.0,4.0,1.33333333333333,3.0,0.0,1.0,94.9279975891113,0.0,2.0,3.0
InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.0,0.0,6.223,0.0,0.0,12.0,97.546,0.0,172.0,0.0,14.3520710059172,22.0,2.33333333333333,26.0,0.478710002519526,5.0,545.545986175537,0.0,6.0,26.0
InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,4.0,12.0,6.6944,4.0,6.0,0.0,89.7045,0.0,68.0,0.75,17.0,17.0,11.1111111111111,16.0,9.679012345679,9.0,287.306000709534,102.78,10.0,16.0
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,2.0,3.0,0.7355,2.0,0.0,0.0,26.83,0.0,24.0,0.5,7.0,7.0,4.16666666666667,6.0,3.84,4.0,92.0529975891113,26.3,5.0,6.0
InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,2.0,1.0,-1.029,2.0,0.0,0.0,14.1716,0.0,10.0,0.333333333333333,4.0,4.0,3.0,3.0,4.0,2.0,56.019998550415,40.46,3.0,3.0
InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,5.0,3.0,0.653800000000002,6.0,2.0,0.0,79.3201,11.0,126.0,0.12,17.8112,23.0,6.71883656509695,25.0,3.25443786982249,9.0,294.204993247986,94.48,10.0,25.0
InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,4.0,2.0,0.513199999999999,6.0,3.0,0.0,70.187,6.0,92.0,0.105263157894737,14.409972299169,18.0,5.96982167352538,19.0,2.96296296296296,8.0,232.157995223999,60.13,9.0,19.0
InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,3.0,6.0,3.58328,4.0,3.0,1.0,78.29,11.0,98.0,0.285714285714286,16.3718820861678,20.0,7.85204081632653,21.0,4.25,8.0,271.645994186401,54.5,9.0,21.0
InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,4.0,4.0,2.3964,4.0,0.0,0.0,58.8218,6.0,68.0,0.266666666666667,13.0666666666667,15.0,6.55401662049861,15.0,4.57142857142857,7.0,194.124995231628,51.05,8.0,15.0
InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,3.0,2.0,2.7293,3.0,0.0,1.0,71.9028,12.0,106.0,0.0952380952380952,13.9591836734694,19.0,5.080078125,21.0,2.0,6.0,263.614993095398,46.53,7.0,21.0
InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,1.0,1.0,-1.0249,2.0,0.0,1.0,16.4135,0.0,16.0,0.25,5.0,5.0,2.25,4.0,4.0,2.0,91.4729976654053,40.13,3.0,4.0
InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,4.0,3.0,5.1001,4.0,0.0,6.0,81.6256,12.0,122.0,0.12,20.3136,24.0,8.5895061728395,25.0,4.80340264650284,11.0,375.063989639282,65.18,12.0,25.0
InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,2.0,2.0,-2.9576,4.0,0.0,0.0,20.527,0.0,30.0,0.285714285714286,8.0,8.0,3.9375,7.0,7.2,4.0,112.03999710083,80.26,5.0,7.0
InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,4.0,5.0,7.12438,4.0,0.0,4.0,136.591,18.0,156.0,0.15625,24.638671875,30.0,10.7448015122873,32.0,5.88,14.0,648.967988967896,73.12,15.0,32.0
InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,4.0,6.0,3.9297,5.0,3.0,0.0,97.0268,17.0,130.0,0.222222222222222,19.7530864197531,25.0,8.79224376731302,27.0,5.25848800362155,11.0,314.23899269104,60.17,12.0,27.0
InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,11.0,7.0,7.6971,13.0,0.0,0.0,147.9572,28.0,230.0,0.152173913043478,33.3657844990548,42.0,13.7786179374081,46.0,7.37240075614367,17.0,588.449990272522,241.29,18.0,46.0
InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,3.0,2.0,-2.7202,5.0,0.0,0.0,36.262,0.0,70.0,0.142857142857143,9.55102040816327,13.0,3.29251700680272,14.0,1.4268727705113,4.0,176.082995414734,89.49,5.0,14.0
InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,2.0,6.0,2.0326,2.0,0.0,0.0,91.3689,15.0,114.0,0.25,16.84375,22.0,7.71349862258953,24.0,4.11032990805841,11.0,276.209993362427,61.86,12.0,24.0
InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,5.0,8.0,3.8082,5.0,0.0,0.0,85.0098,12.0,102.0,0.347826086956522,18.3402646502836,22.0,10.7142857142857,23.0,7.421875,15.0,282.189992904663,60.28,16.0,23.0
InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,5.0,4.0,1.8371,5.0,2.0,0.0,75.0786,6.0,110.0,0.181818181818182,17.3553719008264,21.0,6.62993572084481,22.0,3.34710743801653,8.0,268.186993598938,67.76,9.0,22.0
InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,8.0,7.0,2.901,8.0,0.0,3.0,91.3465,12.0,142.0,0.241379310344828,24.2711058263971,28.0,10.3469387755102,29.0,7.98676748582231,13.0,403.256992340088,138.27,14.0,29.0
InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,2.0,2.0,3.0106,2.0,0.0,2.0,49.566,6.0,56.0,0.166666666666667,10.0833333333333,12.0,4.296875,12.0,2.25,6.0,198.991994857788,18.46,7.0,12.0
InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,3.0,3.0,3.1443,3.0,0.0,2.0,65.6238,6.0,70.0,0.1875,14.0625,16.0,8.14404432132964,16.0,6.37,10.0,249.031993865967,41.82,11.0,16.0
InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,3.0,4.0,3.9816,3.0,0.0,2.0,77.949,12.0,92.0,0.2,15.39,19.0,7.69526627218935,20.0,4.5,9.0,283.072993278503,34.48,10.0,20.0
InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,2.0,2.0,6.609,2.0,0.0,6.0,89.0796,12.0,110.0,0.0909090909090909,17.3553719008264,21.0,6.62993572084481,22.0,3.34710743801653,7.0,400.858989715576,40.46,8.0,22.0
InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,1.0,0.0,0.13978,1.0,0.0,0.0,6.67,0.0,2.0,0.0,2.0,2.0,0.0,1.0,0.0,0.0,26.0179996490479,23.79,1.0,1.0
InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,5.0,8.0,4.3783,5.0,0.0,0.0,68.353,0.0,52.0,0.666666666666667,13.0,13.0,7.40816326530612,12.0,6.12244897959184,7.0,243.250001907349,110.96,8.0,12.0
InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,5.0,7.0,4.9706,1.0,0.0,3.0,81.789,6.0,114.0,0.304347826086957,21.0434782608696,23.0,8.39273356401384,23.0,5.5,8.0,319.153991699219,94.88,9.0,23.0
InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,4.0,2.0,1.0626,4.0,0.0,0.0,32.3179,0.0,28.0,0.333333333333333,7.0,7.0,2.34375,6.0,2.66666666666667,3.0,133.068000793457,87.43,4.0,6.0
InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,3.0,1.0,-1.307,3.0,0.0,0.0,39.7885,6.0,62.0,0.0769230769230769,8.59171597633136,12.0,3.39506172839506,13.0,2.04081632653061,5.0,156.107997894287,107.43,6.0,13.0
InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,5.0,8.0,6.0709,5.0,0.0,1.0,87.53,6.0,82.0,0.444444444444444,16.0555555555556,18.0,8.22684310018904,18.0,6.144,10.0,326.746999740601,110.96,11.0,18.0
InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,4.0,0.0,2.15136,6.0,0.0,0.0,76.972,15.0,108.0,0.0,14.9173553719008,20.0,6.01171875,22.0,2.493435943866,8.0,292.299997329712,138.2,9.0,22.0
InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,2.0,0.0,-0.856,4.0,0.0,0.0,2.3652,0.0,20.0,0.0,5.0,5.0,1.0,4.0,0.0,1.0,138.917995452881,86.25,2.0,4.0
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,1.0,0.0,1.3922,1.0,0.0,0.0,28.1068,6.0,30.0,0.0,5.14285714285714,7.0,2.34375,7.0,1.5,3.0,88.0649976730347,20.23,4.0,7.0
InChI%3D1S%2FCBrN%2Fc2-1-3,1.0,0.0,0.86238,1.0,0.0,1.0,14.54,0.0,6.0,0.0,3.0,3.0,2.0,2.0,0.0,1.0,105.921998977661,23.79,2.0,2.0
InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,7.0,10.0,5.3024,5.0,0.0,4.0,98.7075,12.0,150.0,0.32258064516129,26.2539021852237,30.0,11.7438016528926,31.0,7.82840236686391,15.0,434.644988059998,107.65,16.0,31.0
InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,4.0,7.0,4.7202,4.0,0.0,0.0,92.78,18.0,118.0,0.269230769230769,18.7810650887574,24.0,10.2222222222222,26.0,6.68244575936884,15.0,302.223992347717,40.58,16.0,26.0
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InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,1.0,2.249,0.0,0.0,0.0,35.82,6.0,34.0,0.125,6.125,8.0,3.11111111111111,8.0,1.8,4.0,96.0879974365234,0.0,5.0,8.0
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InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,4.0,19.0,6.06600000000001,4.0,14.0,0.0,106.998,0.0,106.0,0.76,26.0,26.0,18.3673469387755,25.0,15.7526753864447,18.0,328.237991333008,52.6,19.0,25.0
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InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,3.0,7.0,3.1232,3.0,0.0,1.0,75.256,6.0,82.0,0.388888888888889,16.0555555555556,18.0,8.22684310018904,18.0,4.26666666666667,7.0,249.611993789673,29.54,8.0,18.0
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InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,3.0,1.0,2.9973,3.0,0.0,3.0,63.0777,12.0,80.0,0.0588235294117647,12.4567474048443,16.0,5.55765595463138,17.0,3.49519890260631,7.0,270.485994338989,53.93,8.0,17.0
InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,3.0,4.0,3.3366,4.0,3.0,1.0,81.1028,11.0,102.0,0.19047619047619,16.3718820861678,20.0,6.84,21.0,4.49632653061224,8.0,273.637993812561,50.94,9.0,21.0
InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,3.0,2.0,2.5344,3.0,0.0,0.0,57.2688,6.0,66.0,0.142857142857143,12.0714285714286,14.0,5.18559556786704,14.0,3.27272727272727,6.0,178.125995635986,41.82,7.0,14.0
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%2C1-2H3,4.0,8.0,6.67998,4.0,2.0,1.0,116.435,18.0,150.0,0.25,24.638671875,30.0,12.2963764196863,32.0,7.25925925925926,15.0,397.731989860535,59.32,16.0,32.0
InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,1.0,2.0,1.2793,3.0,0.0,1.0,24.5665,0.0,28.0,0.333333333333333,7.0,7.0,2.34375,6.0,6.0,3.0,138.445998191833,73.0,4.0,6.0
InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,5.0,8.0,5.8421,5.0,1.0,0.0,87.737,6.0,82.0,0.444444444444444,16.0555555555556,18.0,8.22684310018904,18.0,5.68047337278106,10.0,303.305000305176,110.96,11.0,18.0
InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,2.0,4.0,-2.6887,5.0,0.0,0.0,28.4664,0.0,42.0,0.444444444444444,10.0,10.0,4.0,9.0,9.14285714285714,5.0,161.008997917175,129.74,6.0,9.0
InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,2.0,1.0,2.3953,2.0,0.0,0.0,48.4716,6.0,60.0,0.0833333333333333,10.0833333333333,12.0,3.39506172839506,12.0,2.49307479224377,4.0,152.107995986938,40.46,5.0,12.0
InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,4.0,1.0,1.2824,2.0,0.0,0.0,44.0888,6.0,52.0,0.0909090909090909,9.09090909090909,11.0,3.6,11.0,2.21453287197232,4.0,146.084997177124,97.86,5.0,11.0
InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,3.0,3.0,4.8419,3.0,0.0,2.0,70.762,12.0,92.0,0.157894736842105,14.409972299169,18.0,5.96982167352538,19.0,3.99583766909469,10.0,295.101994514465,51.75,11.0,19.0
InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,0.0,1.6866,0.0,0.0,0.0,26.442,6.0,24.0,0.0,4.16666666666667,6.0,2.22222222222222,6.0,1.33333333333333,2.0,72.0659980773926,0.0,3.0,6.0
InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,2.0,4.0,4.2478,2.0,2.0,0.0,80.666,6.0,112.0,0.181818181818182,14.9173553719008,20.0,5.32525951557093,22.0,2.60302457466919,9.0,248.195993423462,18.46,10.0,22.0
InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,6.0,5.0,2.0608,6.0,0.0,0.0,67.752,0.0,50.0,0.454545454545455,12.0,12.0,5.61224489795918,11.0,5.32544378698225,6.0,228.348003387451,121.26,7.0,11.0
InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,4.0,3.0,2.292,4.0,0.0,0.0,66.8588,6.0,76.0,0.1875,14.0625,16.0,6.07438016528926,16.0,3.76923076923077,8.0,204.143995285034,45.06,9.0,16.0
InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,4.0,2.0,0.0637000000000001,3.0,0.0,0.0,44.6934,6.0,62.0,0.153846153846154,11.0769230769231,13.0,4.48148148148148,13.0,2.72108843537415,6.0,176.086996078491,111.97,7.0,13.0
InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,2.0,6.0,4.1338,3.0,0.0,2.0,77.579,11.0,92.0,0.3,15.39,19.0,7.69526627218935,20.0,4.5,8.0,283.072993278503,27.05,9.0,20.0
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,1.3687,0.0,0.0,1.0,16.05,0.0,6.0,0.0,3.0,3.0,2.0,2.0,0.0,1.0,59.4749984741211,0.0,2.0,2.0
InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,2.0,1.0,3.2712,0.0,0.0,0.0,52.77,11.0,66.0,0.0714285714285714,9.55102040816327,13.0,4.02216066481994,14.0,1.92,5.0,166.114995956421,45.82,6.0,14.0
InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,5.0,3.0,2.1957,6.0,0.0,0.0,59.6975,11.0,72.0,0.1875,11.484375,15.0,5.915,16.0,3.8109640831758,8.0,212.192997932434,98.64,9.0,16.0
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,0.0,5.607,0.0,0.0,6.0,56.502,6.0,60.0,0.0,10.0833333333333,12.0,3.39506172839506,12.0,1.5625,4.0,284.783992767334,0.0,5.0,12.0
InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,11.0,10.0,3.0708,11.0,0.0,4.0,93.167,12.0,154.0,0.3125,27.24609375,31.0,12.4592592592593,32.0,8.69822485207101,13.0,456.244990348816,157.68,14.0,32.0
InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,4.0,8.0,6.54398,4.0,3.0,4.0,108.156,12.0,164.0,0.242424242424242,25.6198347107438,31.0,10.5081216159933,33.0,6.11862643080125,15.0,430.703988075256,59.32,16.0,33.0
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,0.0,2.9934,0.0,0.0,2.0,36.462,6.0,36.0,0.0,6.125,8.0,2.52,8.0,1.8,4.0,142.971996307373,0.0,5.0,8.0
InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,2.0,3.0,2.164,3.0,0.0,3.0,57.2555,6.0,72.0,0.2,13.0666666666667,15.0,5.36507936507936,15.0,3.5,7.0,262.454993247986,49.36,8.0,15.0
InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,6.0,7.0,4.4059,6.0,0.0,1.0,97.787,17.0,132.0,0.25,20.7270408163265,26.0,9.97229916897507,28.0,5.9972838388411,16.0,355.671991348267,70.54,17.0,28.0
InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,0.0,0.0,0.561,0.0,3.0,0.0,31.8951,0.0,30.0,0.0,5.14285714285714,7.0,2.34375,7.0,1.5,3.0,86.072998046875,27.64,4.0,7.0
InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,5.0,3.0,1.4617,6.0,0.0,0.0,50.0405,6.0,68.0,0.214285714285714,12.0714285714286,14.0,4.68,14.0,4.38781163434903,7.0,208.153997421265,112.86,8.0,14.0
InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,4.0,4.0,1.2598,4.0,0.0,0.0,49.121,6.0,64.0,0.285714285714286,12.0714285714286,14.0,5.77777777777778,14.0,3.27272727272727,8.0,184.105995178223,52.6,9.0,14.0
InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,7.0,6.0,5.9275,5.0,0.0,4.0,95.8458,12.0,146.0,0.206896551724138,24.2711058263971,28.0,9.42768595041322,29.0,7.0387338608913,12.0,428.686990737915,130.16,13.0,29.0
InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,3.0,9.0,6.37200000000001,3.0,0.0,0.0,113.251,18.0,140.0,0.3,22.68,28.0,11.4075,30.0,7.33506944444444,17.0,348.271990776062,27.69,18.0,30.0
InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,3.0,1.0,3.007,1.0,0.0,2.0,49.6964,6.0,58.0,0.0833333333333333,10.0833333333333,12.0,3.80622837370242,12.0,2.25,5.0,202.983995437622,71.84,6.0,12.0
InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,11.0,9.0,2.0263,11.0,0.0,0.0,98.445,12.0,138.0,0.310344827586207,24.2711058263971,28.0,11.4075,29.0,7.65052059755546,13.0,392.263993263245,157.68,14.0,29.0
InChI%3D1S%2FCClN%2Fc2-1-3,1.0,0.0,0.70628,1.0,0.0,1.0,11.466,0.0,6.0,0.0,3.0,3.0,2.0,2.0,0.0,1.0,61.4709987640381,23.79,2.0,2.0
InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,3.0,3.0,1.843,3.0,0.0,2.0,74.0632,11.0,108.0,0.130434782608696,15.8790170132325,21.0,7.51300728407908,23.0,4.2603550295858,9.0,288.267993927002,30.71,10.0,23.0
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,1.0,2.3296,0.0,0.0,0.0,36.533,6.0,34.0,0.125,6.125,8.0,3.11111111111111,8.0,1.8,4.0,96.0879974365234,0.0,5.0,8.0
InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,4.0,9.0,2.9463,4.0,0.0,1.0,84.904,6.0,96.0,0.428571428571429,19.047619047619,21.0,9.9039780521262,21.0,5.28979591836735,8.0,289.632992744446,46.61,9.0,21.0
InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,5.0,5.0,3.2569,5.0,1.0,0.0,73.8415,10.0,88.0,0.263157894736842,14.409972299169,18.0,6.9632,19.0,3.99583766909469,11.0,250.21799659729,95.8,12.0,19.0
InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,4.0,3.0,3.0321,4.0,0.0,2.0,60.9578,6.0,70.0,0.2,13.0666666666667,15.0,5.915,15.0,3.8109640831758,8.0,239.016994476318,45.06,9.0,15.0
InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,1.0,1.0,2.4395,1.0,7.0,0.0,47.3498,0.0,52.0,0.0909090909090909,9.09090909090909,11.0,3.6,11.0,2.21453287197232,5.0,136.108996391296,20.23,6.0,11.0
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%2C1-2H3,5.0,6.0,5.3687,5.0,0.0,3.0,77.658,6.0,86.0,0.333333333333333,16.0555555555556,18.0,6.9632,18.0,4.56599286563615,8.0,339.502995491028,82.48,9.0,18.0
InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,3.0,5.0,5.1289,3.0,0.0,3.0,82.4758,12.0,116.0,0.208333333333333,19.3263888888889,23.0,8.39273356401384,24.0,5.78566732412886,10.0,307.185991287231,41.82,11.0,24.0
InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,4.0,4.0,4.1549,4.0,0.0,3.0,75.9945,12.0,104.0,0.181818181818182,17.3553719008264,21.0,8.02222222222222,22.0,5.0,11.0,301.614992141724,61.69,12.0,22.0
InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,5.0,4.0,1.6576,5.0,0.0,0.0,67.6434,6.0,76.0,0.25,14.0625,16.0,6.07438016528926,16.0,5.26446280991736,7.0,222.21199798584,91.26,8.0,16.0
InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,5.0,7.0,1.8443,5.0,0.0,0.0,76.756,6.0,94.0,0.35,18.05,20.0,8.44444444444444,20.0,4.49632653061224,7.0,258.167993545532,55.84,8.0,20.0
InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,5.0,4.0,1.8306,5.0,0.0,0.0,64.8968,6.0,72.0,0.25,14.0625,16.0,7.35,16.0,5.77777777777778,9.0,206.139995574951,57.42,10.0,16.0
InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,4.0,5.0,3.9902,4.0,0.0,1.0,74.4552,6.0,90.0,0.277777777777778,16.0555555555556,18.0,5.96982167352538,18.0,4.26666666666667,8.0,272.56299495697,57.37,9.0,18.0
InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,3.0,6.0,4.02588,4.0,0.0,1.0,93.528,17.0,122.0,0.230769230769231,18.7810650887574,24.0,9.08734693877551,26.0,5.01925925925926,10.0,319.689992904663,54.5,11.0,26.0
InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,4.0,6.0,3.0633,5.0,0.0,4.0,76.5485,12.0,122.0,0.24,20.3136,24.0,8.5895061728395,25.0,6.0464009518144,13.0,350.614990234375,71.48,14.0,25.0
InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,2.0,2.0,3.9914,2.0,1.0,2.0,56.4768,6.0,60.0,0.153846153846154,11.0769230769231,13.0,5.0242214532872,13.0,3.32409972299169,7.0,209.010994911194,32.59,8.0,13.0
InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,6.0,9.0,4.1697,6.0,0.0,3.0,100.448,12.0,142.0,0.3,25.2622222222222,29.0,12.1427721594289,30.0,7.5712,13.0,389.223989486694,69.48,14.0,30.0
InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,3.0,4.0,1.6869,3.0,2.0,0.0,59.7055,6.0,68.0,0.266666666666667,13.0666666666667,15.0,6.55401662049861,15.0,3.8109640831758,9.0,190.140995979309,61.27,10.0,15.0
InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,8.0,12.0,6.3065,8.0,0.0,0.0,95.575,0.0,82.0,0.666666666666667,19.0,19.0,9.8336483931947,18.0,8.0,9.0,362.311002731323,171.32,10.0,18.0
InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,3.0,6.0,4.8439,3.0,0.0,3.0,74.55,0.0,70.0,0.4,16.0,16.0,7.35,15.0,5.77777777777778,7.0,288.541995048523,45.61,8.0,15.0
InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,4.0,2.0,3.9074,4.0,0.0,2.0,78.514,18.0,104.0,0.0909090909090909,14.9173553719008,20.0,6.84,22.0,3.4425,10.0,295.087993621826,51.56,11.0,22.0
InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,8.0,6.0,3.9008,4.0,0.0,0.0,88.2544,6.0,116.0,0.260869565217391,21.0434782608696,23.0,7.92,23.0,4.98866213151927,7.0,328.220994949341,163.42,8.0,23.0
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%2C1-2H3,3.0,7.0,6.1133,3.0,3.0,2.0,103.304,12.0,136.0,0.25,20.7270408163265,26.0,9.0,28.0,5.09342560553633,14.0,371.133990287781,35.53,15.0,28.0
InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,3.0,6.0,3.3415,4.0,3.0,1.0,84.1998,11.0,108.0,0.272727272727273,17.3553719008264,21.0,7.05078125,22.0,4.73338203067933,10.0,285.648993492126,50.94,11.0,22.0
InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,4.0,3.0,2.4847,5.0,0.0,2.0,70.066,11.0,102.0,0.142857142857143,13.9591836734694,19.0,5.78,21.0,2.88,8.0,289.056993484497,49.17,9.0,21.0
InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,6.0,5.0,3.9731,4.0,0.0,0.0,69.158,6.0,82.0,0.294117647058824,15.0588235294118,17.0,6.25,17.0,4.0,8.0,265.141997337341,115.41,9.0,17.0
InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,3.0,5.0,3.5141,3.0,3.0,0.0,62.781,0.0,62.0,0.357142857142857,12.0714285714286,14.0,6.47750865051903,14.0,3.59183673469388,7.0,194.193997383118,45.61,8.0,14.0
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,2.1425,0.0,0.0,3.0,24.421,0.0,12.0,0.0,4.0,4.0,1.33333333333333,3.0,0.0,1.0,162.820997238159,0.0,2.0,3.0
InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,1.0,1.0,3.5617,1.0,0.0,4.0,48.484,6.0,54.0,0.0909090909090909,9.09090909090909,11.0,3.1640625,11.0,2.5,4.0,227.884994506836,12.89,5.0,11.0
InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,11.0,10.0,3.0792,11.0,0.0,0.0,89.327,0.0,90.0,0.5,21.0,21.0,11.552,20.0,9.58579881656805,13.0,336.334999084473,159.7,14.0,20.0
InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,3.0,2.0,1.1788,3.0,0.0,0.0,39.4463,6.0,50.0,0.181818181818182,9.09090909090909,11.0,4.13265306122449,11.0,2.21453287197232,5.0,144.08499622345,46.53,6.0,11.0
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,1.9864,0.0,0.0,3.0,21.347,0.0,12.0,0.0,4.0,4.0,1.33333333333333,3.0,0.0,1.0,118.369997024536,0.0,2.0,3.0
InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,6.0,3.0,2.5572,6.0,0.0,0.0,73.2131,12.0,98.0,0.15,15.39,19.0,6.18549346016647,20.0,4.23140495867769,9.0,264.224996566772,106.35,10.0,20.0
InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,5.0,8.0,5.2429,5.0,2.0,5.0,88.429,6.0,124.0,0.32,23.04,25.0,9.27392257121987,25.0,5.48960302457467,7.0,385.293992996216,97.63,8.0,25.0
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,0.0,3.6444,0.0,0.0,6.0,57.846,0.0,60.0,0.0,10.0833333333333,12.0,3.39506172839506,12.0,1.5625,4.0,284.783992767334,0.0,5.0,12.0
InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,5.0,3.0,5.123,5.0,3.0,1.0,93.198,6.0,120.0,0.12,17.8112,23.0,7.92,25.0,4.15879017013232,12.0,331.718994140625,78.2,13.0,25.0
InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,7.0,4.0,0.40278,7.0,0.0,0.0,50.7256,0.0,56.0,0.307692307692308,14.0,14.0,8.32,13.0,6.1875,8.0,188.101996421814,110.56,9.0,13.0
InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,2.0,2.0,3.4237,2.0,0.0,0.0,68.3416,12.0,88.0,0.111111111111111,13.4320987654321,17.0,5.32544378698225,18.0,3.0625,9.0,212.162994384766,40.46,10.0,18.0
InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,3.0,2.0,1.0094,3.0,0.0,1.0,59.3464,6.0,70.0,0.133333333333333,13.0666666666667,15.0,5.915,15.0,5.04,7.0,213.586996078491,69.19,8.0,15.0
InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,4.0,7.0,6.49018,4.0,3.0,2.0,114.102,12.0,146.0,0.233333333333333,22.68,28.0,9.87128177393186,30.0,5.3890306122449,14.0,486.053990364075,59.32,15.0,30.0
InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,6.0,8.0,4.7768,2.0,2.0,3.0,86.2954,6.0,118.0,0.333333333333333,22.0416666666667,24.0,9.08734693877551,24.0,5.25,8.0,333.160991668701,120.9,9.0,24.0
InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,7.0,5.0,3.0791,7.0,0.0,0.0,75.7092,6.0,98.0,0.25,15.39,19.0,6.18549346016647,20.0,3.02958579881657,8.0,305.231998443604,123.04,9.0,20.0
InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,2.0,0.0,0.9744,2.0,0.0,0.0,32.5192,6.0,36.0,0.0,6.125,8.0,2.52,8.0,1.8,4.0,102.071997642517,46.25,5.0,8.0
InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,3.0,4.0,2.2795,5.0,0.0,1.0,67.728,10.0,86.0,0.222222222222222,13.4320987654321,17.0,5.76,18.0,2.87970615243343,8.0,261.644995689392,76.54,9.0,18.0
InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,6.0,5.0,1.5879,6.0,0.0,0.0,71.1122,6.0,100.0,0.238095238095238,16.3718820861678,20.0,7.31985731272295,21.0,3.62130177514793,7.0,260.163993835449,59.08,8.0,21.0
InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,3.0,2.0,5.2574,3.0,6.0,2.0,79.0426,6.0,98.0,0.1,15.39,19.0,6.18549346016647,20.0,3.36596055514974,9.0,285.064992904663,52.82,10.0,20.0
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,1.0,0.0,2.009,1.0,0.0,0.0,37.5808,6.0,42.0,0.0,7.11111111111111,9.0,2.72222222222222,9.0,1.70414201183432,4.0,112.086997032166,20.23,5.0,9.0
InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,3.0,0.0,2.5524,3.0,0.0,0.0,68.0738,16.0,88.0,0.0,11.1111111111111,16.0,4.3491124260355,18.0,2.20415224913495,7.0,198.163995742798,64.93,8.0,18.0
InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,4.0,4.0,2.4742,4.0,0.0,1.0,57.9327,6.0,64.0,0.285714285714286,12.0714285714286,14.0,5.77777777777778,14.0,3.96,8.0,248.014995574951,41.57,9.0,14.0
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,4.0,2.0,1.047,4.0,0.0,0.0,41.265,0.0,56.0,0.166666666666667,10.0833333333333,12.0,4.296875,12.0,3.515625,5.0,160.083995819092,44.76,6.0,12.0
InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.0,0.0,1.2055,0.0,1.0,0.0,35.0522,0.0,38.0,0.0,6.125,8.0,2.08264462809917,8.0,1.8,3.0,98.0839977264404,0.0,4.0,8.0
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,1.0,2.5938,0.0,0.0,4.0,30.988,0.0,22.0,0.2,6.0,6.0,2.22222222222222,5.0,3.0,2.0,165.833995819092,0.0,3.0,5.0
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,5.0,3.0,1.2432,5.0,0.0,0.0,43.6968,0.0,38.0,0.333333333333333,10.0,10.0,5.76,9.0,5.53086419753086,6.0,152.13399887085,79.48,7.0,9.0
InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,4.0,5.0,2.9161,5.0,3.0,1.0,76.6008,11.0,102.0,0.238095238095238,16.3718820861678,20.0,6.84,21.0,4.49632653061224,8.0,277.625993728638,60.17,9.0,21.0
InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,4.0,7.0,6.17798,4.0,3.0,2.0,107.954,12.0,146.0,0.233333333333333,22.68,28.0,9.87128177393186,30.0,5.3890306122449,14.0,397.151989936829,59.32,15.0,30.0
InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,7.0,5.0,2.6501,8.0,0.0,0.0,79.918,11.0,96.0,0.25,15.39,19.0,6.63520408163265,20.0,3.55555555555556,9.0,305.235999107361,133.44,10.0,20.0
InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,3.0,7.0,3.4735,3.0,4.0,0.0,64.777,0.0,58.0,0.538461538461538,14.0,14.0,7.3125,13.0,7.04,6.0,194.193997383118,45.61,7.0,13.0
InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,5.0,7.0,3.9521,5.0,2.0,5.0,85.1307,6.0,134.0,0.259259259259259,22.2908093278464,26.0,9.0,27.0,5.09342560553633,7.0,379.24499130249,76.85,8.0,27.0
InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,6.0,3.0,2.9808,0.0,0.0,0.0,52.908,6.0,72.0,0.2,13.0666666666667,15.0,5.36507936507936,15.0,3.5,5.0,210.080995559692,137.46,6.0,15.0
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,4.0,4.0,2.6804,4.0,0.0,2.0,42.4985,0.0,46.0,0.4,11.0,11.0,4.79289940828402,10.0,4.44444444444444,5.0,213.919996261597,54.57,6.0,10.0
InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,4.0,8.0,6.14620000000001,4.0,2.0,6.0,120.2498,12.0,182.0,0.216216216216216,29.554419284149,35.0,12.6975308641975,37.0,10.0017236426314,15.0,470.290987014771,48.78,16.0,37.0
InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,4.0,0.0,3.4448,0.0,0.0,0.0,27.68,0.0,36.0,0.0,1.0,4.0,0.0833333333333333,6.0,0.00694444444444444,0.0,123.896003723145,54.36,1.0,6.0
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,1.0,1.9777,0.0,0.0,2.0,25.713,0.0,14.0,0.25,5.0,5.0,4.0,4.0,4.0,3.0,106.938997268677,0.0,4.0,4.0
InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,15.0,8.0,5.9714,15.0,4.0,0.0,236.2074,0.0,350.0,0.114285714285714,51.84,64.0,21.9657142857143,70.0,11.4667709912465,22.0,826.531978607178,182.42,23.0,70.0
InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,6.0,3.0,3.2892,0.0,0.0,0.0,57.645,6.0,78.0,0.1875,14.0625,16.0,5.55765595463138,16.0,3.25,5.0,222.091995239258,137.46,6.0,16.0
InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,5.0,9.0,3.8751,5.0,3.0,0.0,92.408,0.0,100.0,0.409090909090909,20.0454545454545,22.0,10.7142857142857,22.0,6.57439446366782,12.0,298.257994651794,81.03,13.0,22.0
InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,3.0,11.0,5.062,3.0,4.0,0.0,92.845,0.0,96.0,0.523809523809524,22.0,22.0,11.522633744856,21.0,13.1944444444444,14.0,276.205992698669,35.53,15.0,21.0
InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,3.0,3.0,2.4335,3.0,0.0,1.0,54.1577,6.0,60.0,0.230769230769231,11.0769230769231,13.0,5.0242214532872,13.0,3.7037037037037,7.0,187.564995765686,32.34,8.0,13.0
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,1.4215,0.0,0.0,2.0,16.573,0.0,6.0,0.0,3.0,3.0,2.0,2.0,0.0,1.0,82.9169979095459,0.0,2.0,2.0
InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,4.0,5.0,5.6015,4.0,0.0,4.0,78.0115,6.0,92.0,0.263157894736842,17.0526315789474,19.0,7.1358024691358,19.0,4.23140495867769,8.0,356.89199256897,54.57,9.0,19.0
InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,1.0,0.0,2.009,1.0,0.0,0.0,37.5808,6.0,42.0,0.0,7.11111111111111,9.0,2.72222222222222,9.0,1.46938775510204,3.0,112.086997032166,20.23,4.0,9.0
InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,3.0,4.0,4.217,5.0,0.0,2.0,86.584,11.0,116.0,0.173913043478261,18.3402646502836,22.0,6.85714285714286,23.0,4.30839002267574,9.0,327.081992149353,57.26,10.0,23.0
InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,4.0,4.0,5.14488,5.0,0.0,8.0,80.3119,11.0,140.0,0.148148148148148,22.2908093278464,26.0,7.78799351000541,27.0,4.54320987654321,10.0,433.119990348816,103.91,11.0,27.0
InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,6.0,8.0,5.9721,6.0,0.0,9.0,94.3106,12.0,164.0,0.242424242424242,28.2387511478421,32.0,11.6201582673886,33.0,8.62809917355372,16.0,483.633985519409,83.64,17.0,33.0
InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,6.0,20.0,1.1972,6.0,8.0,0.0,109.031,0.0,98.0,0.833333333333333,25.0,25.0,20.3136,24.0,24.0,21.0,314.246994018555,140.41,22.0,24.0
InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,2.0,0.0,0.9525,2.0,2.0,0.0,30.59,0.0,34.0,0.0,6.125,8.0,3.11111111111111,8.0,2.22222222222222,3.0,102.071997642517,32.59,4.0,8.0
InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,5.0,4.0,4.5885,5.0,0.0,3.0,68.424,6.0,78.0,0.25,14.0625,16.0,5.55765595463138,16.0,3.49519890260631,7.0,315.480996131897,82.48,8.0,16.0
InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,5.0,4.0,3.4966,7.0,0.0,4.0,82.3447,11.0,122.0,0.166666666666667,19.3263888888889,23.0,7.08692476260044,24.0,4.34567901234568,9.0,377.114993095398,94.37,10.0,24.0
InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,4.0,0.0,2.2426,4.0,0.0,0.0,46.036,0.0,64.0,0.0,10.0833333333333,12.0,2.75,12.0,1.70132325141777,4.0,200.195999145508,85.04,5.0,12.0
InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,3.0,3.0,3.3105,3.0,0.0,1.0,57.3968,6.0,64.0,0.214285714285714,12.0714285714286,14.0,5.77777777777778,14.0,4.88888888888889,7.0,201.567995071411,41.82,8.0,14.0
InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,3.0,6.0,4.035,3.0,0.0,1.0,71.064,6.0,72.0,0.375,14.0625,16.0,7.35,16.0,4.81663516068053,9.0,241.657996177673,45.61,10.0,16.0
InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,6.0,9.0,1.5832,6.0,0.0,0.0,69.314,6.0,90.0,0.45,18.05,20.0,9.8496,20.0,6.12,11.0,264.147993087769,78.9,12.0,20.0
InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,9.0,3.0,-0.2631,3.0,0.0,0.0,40.9446,0.0,72.0,0.2,13.0666666666667,15.0,5.36507936507936,15.0,3.5,5.0,216.068996429443,147.18,6.0,15.0
InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,2.0,1.0,2.6864,3.0,0.0,0.0,57.2017,15.0,76.0,0.0625,9.2421875,14.0,3.86776859504132,16.0,1.76,6.0,194.197998046875,69.81,7.0,16.0
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,7.0,5.0,0.3115,7.0,0.0,0.0,56.7168,0.0,58.0,0.384615384615385,14.0,14.0,7.3125,13.0,5.48096885813149,7.0,206.161997795105,99.79,8.0,13.0
InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,10.0,6.0,2.642,10.0,0.0,0.0,92.7496,6.0,100.0,0.272727272727273,20.0454545454545,22.0,10.7142857142857,22.0,7.90842872008325,12.0,328.28999710083,185.96,13.0,22.0
InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,1.0,0.0,-0.1849,1.0,0.0,0.0,7.121,0.0,2.0,0.0,2.0,2.0,0.0,1.0,0.0,0.0,28.0099992752075,17.07,1.0,1.0
InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,5.0,8.0,5.1569,5.0,0.0,0.0,77.565,0.0,66.0,0.571428571428571,15.0,15.0,6.55401662049861,14.0,7.875,7.0,267.272001266479,110.96,8.0,14.0
InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,6.0,12.0,5.9339,2.0,6.0,0.0,101.615,6.0,118.0,0.461538461538462,24.0384615384615,26.0,13.2231404958678,26.0,8.71005917159763,15.0,340.205991744995,117.94,16.0,26.0
InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,10.0,1.0,-2.1639,10.0,0.0,1.0,117.7689,6.0,198.0,0.027027027027027,27.0460189919649,34.0,8.79084287200832,37.0,3.51734072022161,10.0,471.699988365173,203.05,11.0,37.0