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

SMILES,NumberOfHal,KierShape2,GraphShapeCoefficient,KierShape3,HBA1,HBA2,NumberOfBonds,RotatableBonds,LogP,ZagrebIndex1,FractionRotatableBonds,MolecularWeight,PolarSurfaceArea,TopologicalDiameter,HeavyBonds,HBD2,HydrophobicGroups,AromaticBonds,KierShape1,MolarRefractivity
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%2C4-6H2,3.0,6.01171875,8.0,3.12244897959184,3.0,4.0,22.0,3.0,3.6642,108.0,0.136363636363636,364.972992897034,39.94,9.0,22.0,0.0,0.0,11.0,14.9173553719008,81.446
InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,0.0,4.68,8.0,2.75,2.0,2.0,15.0,0.0,2.1044,70.0,0.0,172.14599609375,6.48,9.0,15.0,0.0,0.0,0.0,10.5155555555556,54.6724
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,5.0,6.01171875,9.0,3.27662105889352,1.0,1.0,21.0,3.0,5.5995,106.0,0.142857142857143,361.417990684509,20.23,10.0,21.0,1.0,0.0,12.0,16.3718820861678,86.1928
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%29,0.0,15.0089232599643,13.0,10.2083333333333,11.0,11.0,32.0,10.0,4.1805,146.0,0.3125,424.308992385864,163.12,14.0,32.0,3.0,0.0,12.0,27.24609375,119.8474
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%2C3-4H2,4.0,5.17479191438763,7.0,2.65927977839335,4.0,4.0,19.0,3.0,3.4588,96.0,0.157894736842105,339.993993759155,62.68,8.0,19.0,0.0,0.0,0.0,14.409972299169,72.5092
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%29,1.0,5.671875,7.0,3.7037037037037,3.0,3.0,13.0,2.0,0.2324,58.0,0.153846153846154,189.56499671936,69.19,8.0,13.0,2.0,0.0,6.0,11.0769230769231,50.1564
InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,2.0,5.0242214532872,7.0,3.7037037037037,2.0,3.0,13.0,3.0,1.1221,60.0,0.230769230769231,214.99099445343,49.36,8.0,13.0,1.0,0.0,6.0,11.0769230769231,47.6505
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%2C1H3,3.0,6.622248661511,9.0,3.75887573964497,4.0,5.0,26.0,5.0,4.2861,134.0,0.192307692307692,347.228992462158,85.62,10.0,26.0,0.0,0.0,11.0,18.7810650887574,76.5085
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%2C1H3,5.0,9.87128177393186,10.0,5.79561042524005,5.0,1.0,29.0,7.0,6.3872,144.0,0.241379310344828,409.637989044189,94.88,11.0,29.0,0.0,0.0,12.0,24.2711058263971,97.222
InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,0.0,4.79289940828402,7.0,2.84444444444444,1.0,1.0,11.0,2.0,2.7283,48.0,0.181818181818182,136.108996391296,9.23,8.0,11.0,0.0,0.0,6.0,9.09090909090909,47.702
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%2C1-4H3,0.0,15.7889273356401,16.0,10.0535395597858,4.0,4.0,28.0,16.0,6.43300000000001,124.0,0.571428571428571,352.259990692139,52.6,17.0,28.0,0.0,12.0,6.0,26.0357142857143,113.619
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%2C1H3,5.0,7.92,9.0,4.15879017013232,2.0,3.0,24.0,5.0,5.45548,118.0,0.208333333333333,396.528990745544,37.95,10.0,24.0,0.0,0.0,11.0,19.3263888888889,83.921
InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,3.0,1.85185185185185,2.0,2.66666666666667,2.0,2.0,6.0,1.0,1.5911,30.0,0.166666666666667,162.378995895386,40.46,3.0,6.0,2.0,0.0,0.0,7.0,27.4046
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%29,1.0,10.518626734843,13.0,6.84297520661157,9.0,9.0,27.0,7.0,2.0237,128.0,0.259259259259259,385.703993797302,147.5,14.0,27.0,2.0,0.0,12.0,22.2908093278464,93.1855
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%2C11-15H2,1.0,9.62975778546713,15.0,5.76190476190476,3.0,3.0,26.0,6.0,3.2229,120.0,0.230769230769231,305.226992607117,37.64,16.0,26.0,1.0,0.0,12.0,18.7810650887574,88.3976
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%2C1-2H3,0.0,7.55555555555556,9.0,5.26748971193416,6.0,4.0,18.0,7.0,4.4449,84.0,0.388888888888889,277.152997016907,115.41,10.0,18.0,0.0,0.0,6.0,16.0555555555556,73.655
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%2C1-3H3,8.0,8.02469135802469,12.0,4.30221200804367,2.0,2.0,28.0,6.0,5.5518,146.0,0.214285714285714,404.623987197876,26.3,13.0,28.0,0.0,3.0,6.0,23.280612244898,81.559
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%29,1.0,5.080078125,6.0,2.27555555555556,2.0,4.0,21.0,1.0,1.0113,106.0,0.0476190476190476,249.155993461609,62.13,7.0,21.0,1.0,0.0,11.0,13.9591836734694,66.215
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%29,0.0,5.78,7.0,2.88,5.0,6.0,20.0,3.0,-0.499399999999999,100.0,0.15,246.160994529724,94.48,8.0,20.0,2.0,2.0,6.0,15.39,61.8141
InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,0.0,3.0,5.0,1.171875,2.0,4.0,15.0,0.0,2.2524,74.0,0.0,182.18699836731,58.43,6.0,15.0,0.0,0.0,14.0,8.32,53.107
InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,0.0,3.2,3.0,3.0,4.0,3.0,5.0,2.0,0.9366,20.0,0.4,102.992999076843,69.67,4.0,5.0,0.0,0.0,0.0,6.0,21.6245
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%2C1H3,2.0,7.51300728407908,9.0,3.85484830458061,3.0,3.0,22.0,5.0,3.7924,106.0,0.227272727272727,311.078991889954,46.53,10.0,22.0,1.0,0.0,12.0,17.3553719008264,82.5358
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,4.48148148148148,6.0,2.26843100189036,1.0,1.0,14.0,1.0,3.0592,64.0,0.0714285714285714,160.130995750427,20.23,7.0,14.0,1.0,0.0,12.0,9.55102040816327,53.5428
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%29,0.0,5.18559556786704,7.0,3.27272727272727,3.0,3.0,14.0,2.0,2.5344,66.0,0.142857142857143,178.125995635986,41.82,8.0,14.0,1.0,0.0,6.0,12.0714285714286,57.2688
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%29,0.0,4.88842975206612,7.0,3.2256,5.0,6.0,15.0,3.0,1.8156,74.0,0.2,212.192997932434,89.85,8.0,15.0,1.0,0.0,5.0,13.0666666666667,62.9998
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%29,0.0,5.915,8.0,3.5,4.0,4.0,15.0,3.0,2.9479,70.0,0.2,210.19299697876,67.12,9.0,15.0,1.0,0.0,6.0,13.0666666666667,64.3128
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%29,0.0,9.66686496133254,11.0,5.9904,5.0,5.0,28.0,6.0,4.7809,138.0,0.214285714285714,340.252991676331,62.13,12.0,28.0,1.0,0.0,12.0,23.280612244898,108.7353
InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.0,2.72222222222222,4.0,1.70414201183432,3.0,3.0,9.0,0.0,0.5566,42.0,0.0,116.078997612,72.27,5.0,9.0,1.0,0.0,6.0,7.11111111111111,36.9316
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%2C1-3H3,1.0,6.84,8.0,4.49632653061224,4.0,5.0,21.0,5.0,3.1243,102.0,0.238095238095238,277.625993728638,57.01,9.0,21.0,0.0,3.0,11.0,16.3718820861678,75.601
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%2C5-6H2,5.0,5.78,8.0,3.19113573407202,2.0,2.0,20.0,3.0,3.5794,100.0,0.15,302.037991523743,20.31,9.0,20.0,0.0,0.0,6.0,15.39,64.4482
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%29,0.0,5.36507936507936,8.0,3.8109640831758,6.0,6.0,15.0,3.0,1.5987,72.0,0.2,220.16499710083,110.36,9.0,15.0,1.0,0.0,6.0,13.0666666666667,55.1572
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%29,3.0,9.0,12.0,4.54320987654321,5.0,6.0,28.0,3.0,3.94878,136.0,0.107142857142857,398.571990966797,91.8,13.0,28.0,1.0,0.0,18.0,20.7270408163265,98.2218
InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,0.0,3.2396694214876,4.0,2.0,4.0,4.0,9.0,1.0,0.36,40.0,0.111111111111111,118.074997901917,69.86,5.0,9.0,2.0,0.0,6.0,7.11111111111111,31.4895
InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,0.0,6.47750865051903,7.0,5.48096885813149,6.0,6.0,13.0,5.0,1.894,60.0,0.384615384615385,209.052996635437,87.16,8.0,13.0,1.0,0.0,0.0,14.0,52.4543
InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,0.0,2.22222222222222,2.0,3.0,1.0,2.0,5.0,1.0,-0.6876,22.0,0.2,80.0419979095459,40.13,3.0,5.0,1.0,0.0,0.0,6.0,20.5075
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%2C1H3,0.0,9.42768595041322,15.0,4.85492674518816,6.0,6.0,31.0,5.0,4.6379,150.0,0.161290322580645,356.251991271973,67.87,16.0,31.0,1.0,0.0,18.0,21.2403746097815,101.4819
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%2C1-2H3,4.0,11.9234404536862,14.0,7.77520661157025,7.0,5.0,32.0,10.0,5.6909,156.0,0.3125,446.655987739563,107.65,15.0,32.0,0.0,0.0,12.0,27.24609375,103.3025
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%2C1-4H3,0.0,9.8336483931947,8.0,7.3728,8.0,8.0,18.0,11.0,2.7724,82.0,0.611111111111111,311.21199798584,138.26,9.0,18.0,0.0,0.0,0.0,19.0,77.791
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%2C1-2H3,4.0,11.6230968112611,15.0,6.11248197404262,10.0,10.0,39.0,9.0,3.4668,196.0,0.230769230769231,510.702986717224,106.97,16.0,39.0,0.0,0.0,12.0,28.9940828402367,112.6074
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%29,0.0,10.15625,12.0,5.9904,11.0,11.0,28.0,7.0,1.7951,136.0,0.25,378.26099395752,152.55,13.0,28.0,1.0,0.0,12.0,23.280612244898,94.5943
InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,1.0,5.77777777777778,6.0,3.27272727272727,2.0,2.0,14.0,4.0,2.6668,64.0,0.285714285714286,197.579995155334,20.31,7.0,14.0,0.0,0.0,6.0,12.0714285714286,59.784
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%29,1.0,5.0242214532872,7.0,3.7037037037037,2.0,3.0,13.0,3.0,0.7771,60.0,0.230769230769231,191.548995018005,49.36,8.0,13.0,1.0,0.0,6.0,11.0769230769231,47.3775
InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,0.0,4.296875,5.0,2.25,4.0,3.0,12.0,3.0,0.6152,56.0,0.25,162.083996772766,83.87,6.0,12.0,1.0,0.0,5.0,10.0833333333333,42.8718
InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0,5.0242214532872,7.0,3.0,1.0,0.0,14.0,2.0,3.4302,62.0,0.142857142857143,158.138996124268,12.03,8.0,14.0,1.0,0.0,12.0,9.55102040816327,56.1667
InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,3.0,7.26643598615917,10.0,4.52111838191553,4.0,4.0,23.0,5.0,3.2671,114.0,0.217391304347826,297.170991897583,55.24,11.0,23.0,1.0,2.0,12.0,18.3402646502836,72.9938
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%2C1-2H3,4.0,11.9234404536862,15.0,7.77520661157025,7.0,5.0,32.0,10.0,5.6909,156.0,0.3125,446.655987739563,107.65,16.0,32.0,0.0,0.0,12.0,27.24609375,103.3025
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%29,1.0,9.10650887573964,7.0,5.05785123966942,4.0,4.0,20.0,7.0,3.3171,92.0,0.35,275.629993438721,52.9,8.0,20.0,1.0,0.0,6.0,18.05,84.0088
InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,0.0,7.71349862258953,11.0,5.8641975308642,1.0,1.0,23.0,5.0,4.424,112.0,0.217391304347826,270.225993156433,13.67,12.0,23.0,1.0,1.0,6.0,18.3402646502836,93.2019
InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,1.0,6.07438016528926,8.0,4.81663516068053,5.0,5.0,16.0,3.0,1.09278,76.0,0.1875,227.593996047974,89.75,9.0,16.0,2.0,0.0,6.0,14.0625,60.8114
InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,8.32,8.0,7.04,5.0,5.0,13.0,9.0,4.4208,56.0,0.692307692307692,255.261001586914,110.96,9.0,13.0,0.0,0.0,0.0,14.0,73.22
InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,0.0,9.46745562130178,12.0,6.26086956521739,4.0,4.0,27.0,7.0,4.4515,132.0,0.259259259259259,324.253992080688,49.41,13.0,27.0,1.0,0.0,12.0,22.2908093278464,105.1247
InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,0.0,9.33333333333333,12.0,6.57439446366782,6.0,6.0,23.0,5.0,3.8114,106.0,0.217391304347826,284.18599319458,83.64,13.0,23.0,2.0,0.0,12.0,18.3402646502836,84.7056
InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,0.0,13.2366230677765,17.0,9.33333333333333,6.0,6.0,24.0,14.0,1.932,106.0,0.583333333333333,312.19199180603,96.22,18.0,24.0,3.0,10.0,0.0,22.0416666666667,90.5634
InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,0.0,7.69526627218935,8.0,4.79500520291363,7.0,7.0,19.0,7.0,3.1779,90.0,0.368421052631579,285.179997444153,98.61,9.0,19.0,0.0,0.0,6.0,17.0526315789474,79.487
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%2C1-3H3,0.0,10.0957336108221,10.0,5.5,5.0,5.0,24.0,7.0,3.0975,110.0,0.291666666666667,294.200992584229,57.12,11.0,24.0,0.0,0.0,12.0,19.3263888888889,87.515
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%2C1-4H3,0.0,7.55555555555556,8.0,4.89795918367347,7.0,7.0,18.0,7.0,2.9844,84.0,0.388888888888889,275.160997390747,104.6,9.0,18.0,0.0,0.0,6.0,16.0555555555556,71.736
InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,0.0,8.59171597633136,9.0,9.91735537190083,3.0,3.0,12.0,7.0,-0.1384,50.0,0.583333333333333,168.110996246338,46.26,10.0,12.0,2.0,1.0,0.0,13.0,55.6025
InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,0.0,8.16326530612245,8.0,5.0176,6.0,4.0,17.0,7.0,0.8933,76.0,0.411764705882353,228.11899471283,107.54,9.0,17.0,3.0,0.0,6.0,15.0588235294118,63.4203
InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,2.56,4.0,1.2409972299169,2.0,3.0,11.0,0.0,2.585,52.0,0.0,162.218000411987,79.93,5.0,11.0,1.0,0.0,10.0,6.69421487603306,46.872
InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,6.0,3.79985390796202,6.0,1.28,3.0,3.0,21.0,0.0,4.5555,116.0,0.0,400.88099193573,54.74,7.0,21.0,0.0,0.0,0.0,13.9591836734694,77.4985
InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,0.0,9.87128177393186,13.0,6.25,10.0,10.0,30.0,7.0,2.2538,146.0,0.233333333333333,388.275993347168,148.45,14.0,30.0,2.0,0.0,12.0,22.68,98.06
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%2C1-4H3,0.0,9.08734693877551,12.0,5.25,8.0,9.0,25.0,9.0,3.5413,120.0,0.36,353.210995674133,126.08,13.0,25.0,0.0,0.0,10.0,20.3136,92.0715
InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0,5.61224489795918,7.0,6.25,5.0,5.0,11.0,4.0,1.6742,50.0,0.363636363636364,176.15599822998,79.48,8.0,11.0,1.0,0.0,0.0,12.0,53.1588
InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,0.0,4.59183673469388,7.0,2.56,6.0,7.0,18.0,2.0,1.0287,92.0,0.111111111111111,240.202997207642,97.8,8.0,18.0,1.0,0.0,5.0,13.4320987654321,59.7012
InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,1.0,1.33333333333333,1.0,0.0,2.0,3.0,3.0,0.0,0.4892,12.0,0.0,127.90099811554,57.2,2.0,3.0,1.0,0.0,0.0,4.0,10.9865
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%2C1-5H3,0.0,7.51300728407908,8.0,5.0,5.0,1.0,21.0,6.0,5.0573,104.0,0.285714285714286,274.170993804932,103.67,9.0,21.0,1.0,1.0,6.0,19.047619047619,86.1617
InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.0,6.07438016528926,8.0,3.76923076923077,7.0,9.0,16.0,6.0,2.172,76.0,0.375,291.251001358032,158.02,9.0,16.0,0.0,0.0,5.0,14.0625,69.046
InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,0.0,4.13265306122449,5.0,2.21453287197232,3.0,3.0,11.0,2.0,1.286,50.0,0.181818181818182,142.09299659729,44.48,6.0,11.0,0.0,0.0,6.0,9.09090909090909,43.9584
InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,0.0,3.2,3.0,3.0,3.0,3.0,5.0,2.0,-1.6681,20.0,0.4,84.0299978256226,60.69,4.0,5.0,3.0,0.0,0.0,6.0,20.1784
InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,1.0,4.48148148148148,6.0,2.47933884297521,0.0,0.0,14.0,1.0,4.007,64.0,0.0714285714285714,179.584995269775,0.0,7.0,14.0,0.0,0.0,12.0,9.55102040816327,56.888
InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,0.0,2.72222222222222,4.0,1.70414201183432,3.0,3.0,9.0,0.0,0.8867,42.0,0.0,152.203001022339,65.07,5.0,9.0,1.0,0.0,0.0,7.11111111111111,41.9721
InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,2.0,13.921231326392,17.0,8.56123662306778,5.0,5.0,35.0,10.0,6.62798000000001,164.0,0.285714285714286,428.28498840332,68.55,18.0,35.0,0.0,2.0,18.0,27.585306122449,118.057
InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,1.0,8.90909090909091,11.0,5.23497917906008,3.0,3.0,25.0,5.0,5.3303,116.0,0.2,307.67499256134,35.83,12.0,25.0,1.0,2.0,12.0,17.8112,95.4168
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%2C1-3H3,4.0,9.24038026256225,14.0,5.08680462241333,2.0,2.0,31.0,7.0,6.66240000000001,156.0,0.225806451612903,400.697988510132,26.3,15.0,31.0,0.0,3.0,12.0,23.6586888657648,107.163
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%29,2.0,4.47258979206049,6.0,2.24,2.0,3.0,16.0,1.0,1.9051,78.0,0.0625,237.020994186401,53.02,7.0,16.0,1.0,0.0,11.0,11.484375,56.78
InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,3.0,5.55765595463138,7.0,3.49519890260631,4.0,4.0,16.0,4.0,5.1935,78.0,0.25,313.48499584198,69.59,8.0,16.0,0.0,0.0,6.0,14.0625,70.629
InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,3.0,6.18549346016647,7.0,4.79500520291363,5.0,5.0,19.0,5.0,4.3952,96.0,0.263157894736842,334.159996032715,74.3,8.0,19.0,0.0,0.0,6.0,17.0526315789474,79.445
InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,4.296875,6.0,2.25,0.0,0.0,13.0,1.0,3.3536,58.0,0.0769230769230769,144.131996154785,0.0,7.0,13.0,0.0,0.0,12.0,8.59171597633136,51.878
InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,4.0,5.78,9.0,3.19113573407202,2.0,2.0,20.0,2.0,6.2138,100.0,0.1,350.008993148804,42.52,10.0,20.0,0.0,0.0,12.0,15.39,78.42
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,1.63265306122449,2.0,0.979591836734694,2.0,2.0,6.0,0.0,-0.7827,26.0,0.0,80.0499992370605,68.32,3.0,6.0,3.0,0.0,5.0,4.16666666666667,18.7931
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%2C1-4H3,0.0,9.62975778546713,9.0,5.25,4.0,4.0,25.0,7.0,3.4406,118.0,0.28,302.223992347717,46.61,10.0,25.0,0.0,0.0,12.0,20.3136,95.026
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%2C1-5H3,0.0,7.05078125,9.0,4.48753462603878,5.0,5.0,22.0,3.0,4.1851,108.0,0.136363636363636,282.26299571991,61.21,10.0,22.0,0.0,0.0,6.0,17.3553719008264,85.5184
InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,1.0,8.22684310018904,8.0,5.26748971193416,6.0,6.0,17.0,8.0,2.7426,80.0,0.470588235294118,280.538994789124,74.88,9.0,17.0,0.0,0.0,0.0,18.0,69.1905
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,4.48148148148148,5.0,2.72108843537415,4.0,0.0,13.0,2.0,2.8578,62.0,0.153846153846154,176.086996078491,91.64,6.0,13.0,0.0,0.0,6.0,11.0769230769231,48.823
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%2C2H3,2.0,5.17479191438763,7.0,2.65927977839335,4.0,4.0,19.0,2.0,3.4863,96.0,0.105263157894737,277.041993141174,46.61,8.0,19.0,0.0,0.0,6.0,14.409972299169,65.8312
InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.0,5.77777777777778,6.0,2.99432892249527,4.0,4.0,14.0,4.0,1.2598,64.0,0.285714285714286,184.105995178223,52.6,7.0,14.0,0.0,0.0,6.0,12.0714285714286,49.121
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%2C1-4H3,0.0,6.9575,11.0,3.24107142857143,5.0,5.0,26.0,5.0,2.9028,132.0,0.192307692307692,306.211992263794,63.68,12.0,26.0,0.0,5.0,0.0,18.7810650887574,86.2782
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%2C1-2H3,0.0,10.6875,12.0,6.54934601664685,4.0,4.0,20.0,10.0,3.6004,88.0,0.5,256.171993255615,52.6,13.0,20.0,0.0,4.0,6.0,18.05,76.823
InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,3.2396694214876,4.0,2.0,0.0,0.0,9.0,1.0,2.81,40.0,0.111111111111111,108.098997116089,0.0,5.0,9.0,0.0,0.0,6.0,7.11111111111111,40.531
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%2C1-2H3,1.0,8.39273356401384,9.0,4.15879017013232,7.0,7.0,24.0,8.0,4.4667,116.0,0.333333333333333,376.71799659729,123.04,10.0,24.0,0.0,0.0,6.0,19.3263888888889,94.5842
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,5.0,3.39506172839506,4.0,1.5625,1.0,1.0,12.0,0.0,4.6592,60.0,0.0,265.329993247986,20.23,5.0,12.0,1.0,0.0,6.0,10.0833333333333,53.1568
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%2C1H3,1.0,12.3984375,15.0,8.04432132963989,5.0,5.0,26.0,11.0,6.3895,116.0,0.423076923076923,355.740993499756,77.38,16.0,26.0,0.0,6.0,12.0,21.301775147929,104.336
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%2C1-3H3,0.0,7.85204081632653,9.0,4.02337472607743,3.0,3.0,21.0,6.0,3.4755,98.0,0.285714285714286,250.191993713379,29.54,10.0,21.0,0.0,0.0,11.0,16.3718820861678,81.966
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%2C1-2H3,1.0,10.6837606837607,11.0,5.75778546712803,5.0,5.0,29.0,6.0,3.5856,136.0,0.206896551724138,365.686990737915,48.0,12.0,29.0,0.0,0.0,12.0,21.7027348394768,103.2562
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%2C1-4H3,1.0,8.3232,7.0,4.23140495867769,3.0,3.0,19.0,7.0,3.1641,88.0,0.368421052631579,261.622993469238,29.54,8.0,19.0,0.0,0.0,6.0,17.0526315789474,80.101
InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,4.0,4.48148148148148,5.0,4.1522491349481,4.0,4.0,12.0,5.0,3.6512,60.0,0.416666666666667,373.727994918823,54.57,6.0,12.0,0.0,0.0,0.0,13.0,58.7885
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%2C1-2H3,3.0,10.08,14.0,5.43751795461074,4.0,4.0,31.0,7.0,6.31708,152.0,0.225806451612903,416.149989128113,59.32,15.0,31.0,0.0,3.0,12.0,23.6586888657648,107.912
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%29,2.0,7.05078125,9.0,4.05,6.0,6.0,22.0,3.0,3.0873,108.0,0.136363636363636,317.066992759705,73.21,10.0,22.0,1.0,0.0,6.0,17.3553719008264,75.8302
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%2C1-5H3,0.0,7.69526627218935,8.0,5.47919143876338,6.0,6.0,19.0,7.0,4.2353,90.0,0.368421052631579,283.183997154236,95.37,9.0,19.0,0.0,0.0,6.0,17.0526315789474,79.249
InChI%3D1S%2FC6H13NO3S.Na%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%3B%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,0.0,3.6,5.0,3.78698224852071,3.0,4.0,11.0,2.0,1.4497,52.0,0.181818181818182,166.136998176575,77.61,6.0,11.0,2.0,3.0,0.0,9.09090909090909,39.7501
InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,5.77777777777778,7.0,3.96,3.0,3.0,14.0,5.0,4.7952,64.0,0.357142857142857,231.217000007629,76.43,8.0,14.0,0.0,0.0,6.0,12.0714285714286,68.977
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%29,0.0,6.07438016528926,8.0,3.49519890260631,4.0,4.0,17.0,2.0,3.2695,78.0,0.117647058823529,222.203996658325,67.12,9.0,17.0,1.0,0.0,6.0,12.4567474048443,67.2758
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%29,1.0,7.78799351000541,12.0,3.56033324375168,3.0,5.0,29.0,4.0,1.198,144.0,0.137931034482759,337.224991798401,69.81,13.0,29.0,2.0,0.0,11.0,19.3222354340071,91.3241
InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,0.0,3.86776859504132,6.0,1.64828303850156,2.0,2.0,16.0,0.0,1.8584,76.0,0.0,172.14599609375,6.48,7.0,16.0,0.0,0.0,0.0,9.2421875,52.5584
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%2C1-2H3,2.0,7.71349862258953,9.0,4.30839002267574,3.0,3.0,23.0,5.0,4.3991,112.0,0.217391304347826,411.991991996765,46.53,10.0,23.0,1.0,0.0,12.0,18.3402646502836,92.5108
InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,0.0,6.47750865051903,7.0,5.48096885813149,6.0,6.0,13.0,6.0,1.4807,60.0,0.461538461538462,211.044996261597,80.87,8.0,13.0,0.0,0.0,0.0,14.0,48.4825
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%29,0.0,15.39,16.0,19.0588235294118,5.0,5.0,19.0,15.0,2.9336,78.0,0.789473684210526,254.183994293213,88.2,17.0,19.0,2.0,8.0,0.0,20.0,82.7198
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%2C2-6H3,0.0,6.85714285714286,11.0,3.44047080126754,3.0,3.0,23.0,5.0,3.4492,116.0,0.217391304347826,276.205992698669,43.37,12.0,23.0,0.0,3.0,0.0,18.3402646502836,85.846
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%2C1-2H3,3.0,11.2534626038781,17.0,8.09951325040563,5.0,5.0,28.0,10.0,5.0033,132.0,0.357142857142857,363.205989837646,57.65,18.0,28.0,0.0,2.0,12.0,23.280612244898,91.712
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%29,1.0,10.6837606837607,13.0,6.77953825260299,10.0,10.0,28.0,8.0,2.9201,134.0,0.285714285714286,399.706993103027,148.45,14.0,28.0,2.0,0.0,12.0,23.280612244898,96.082
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%29,0.0,9.97229916897507,12.0,6.26086956521739,10.0,10.0,27.0,6.0,1.1927,130.0,0.222222222222222,366.249994277954,164.57,13.0,27.0,2.0,0.0,12.0,22.2908093278464,88.31
InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,0.0,5.18559556786704,7.0,2.5344,1.0,1.0,15.0,3.0,1.4936,68.0,0.2,172.14599609375,39.67,8.0,15.0,1.0,0.0,11.0,10.5155555555556,62.3268
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%2C1H3,3.0,7.70914127423823,10.0,4.41145833333333,1.0,2.0,26.0,3.0,4.7381,128.0,0.115384615384615,315.20899105072,22.0,11.0,26.0,0.0,0.0,18.0,18.7810650887574,87.557
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%2C1H3,4.0,8.5895061728395,11.0,5.49702541914548,4.0,2.0,25.0,6.0,5.9812,122.0,0.24,350.614990234375,64.28,12.0,25.0,0.0,0.0,12.0,20.3136,82.961
InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,3.0,5.18559556786704,7.0,3.59183673469388,3.0,4.0,14.0,3.0,1.1705,66.0,0.214285714285714,252.439993858337,62.25,8.0,14.0,1.0,0.0,6.0,12.0714285714286,50.4555
InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,0.0,3.80622837370242,5.0,1.8595041322314,6.0,6.0,12.0,2.0,-1.4074,58.0,0.166666666666667,168.059995651245,107.22,6.0,12.0,4.0,0.0,0.0,10.0833333333333,35.2562
InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,0.0,3.40828402366864,4.0,1.99111111111111,2.0,3.0,10.0,1.0,-0.3677,46.0,0.1,130.081996917725,66.15,5.0,10.0,1.0,0.0,6.0,8.1,35.8714
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%2C1H3,3.0,8.13148283418554,8.0,4.80340264650284,5.0,1.0,25.0,8.0,5.1946,124.0,0.32,331.164991378784,94.88,9.0,25.0,0.0,3.0,6.0,20.3136,84.316
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%29,3.0,5.36507936507936,7.0,3.2256,4.0,5.0,15.0,3.0,0.2384,72.0,0.2,249.991993904114,88.27,8.0,15.0,1.0,0.0,6.0,13.0666666666667,49.8159
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,1.0,2.52,4.0,1.8,1.0,1.0,8.0,0.0,1.9222,36.0,0.0,121.525997161865,26.02,5.0,8.0,0.0,0.0,6.0,6.125,35.8644
InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,4.0,2.22222222222222,2.0,3.0,0.0,0.0,5.0,0.0,3.853,22.0,0.0,531.637996673584,0.0,3.0,5.0,0.0,0.0,0.0,6.0,63.106
InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,0.0,4.47258979206049,8.0,1.96875,3.0,3.0,16.0,4.0,1.8637,78.0,0.25,192.128994941711,38.83,9.0,16.0,0.0,0.0,6.0,11.484375,55.3
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%2C1-3H3,0.0,8.29369797859691,10.0,3.37035123966942,9.0,9.0,35.0,1.0,-1.7881,186.0,0.0285714285714286,420.247989654541,182.82,11.0,35.0,6.0,1.0,6.0,25.1036734693878,111.3691
InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,0.0,3.2,3.0,5.33333333333333,4.0,3.0,5.0,2.0,0.6726,20.0,0.4,102.992999076843,80.67,4.0,5.0,1.0,0.0,0.0,6.0,21.4513
InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,0.0,7.63888888888889,6.0,5.32544378698225,3.0,3.0,11.0,7.0,2.9815,46.0,0.636363636363636,170.171998023987,45.61,7.0,11.0,0.0,2.0,0.0,12.0,55.683
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%2C1-4H3,3.0,7.92,7.0,4.98866213151927,5.0,1.0,23.0,6.0,5.1914,116.0,0.260869565217391,319.153991699219,94.88,8.0,23.0,0.0,0.0,6.0,21.0434782608696,81.839
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,5.0,6.18549346016647,9.0,3.98615916955017,0.0,0.0,20.0,3.0,6.4955,98.0,0.15,345.418991088867,0.0,10.0,20.0,0.0,0.0,12.0,15.39,85.037
InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,0.0,4.3491124260355,6.0,2.20415224913495,5.0,5.0,17.0,1.0,2.3642,86.0,0.0588235294117647,228.187996864319,74.86,7.0,17.0,1.0,0.0,6.0,12.4567474048443,54.7336
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%2C1-4H3,0.0,9.0,14.0,5.09342560553633,3.0,3.0,28.0,7.0,5.76050000000001,136.0,0.25,324.249991416931,35.53,15.0,28.0,0.0,3.0,12.0,20.7270408163265,102.946
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%29,0.0,4.68,7.0,2.5344,4.0,4.0,15.0,2.0,1.7548,70.0,0.133333333333333,182.11799621582,70.5,8.0,15.0,2.0,0.0,10.0,10.5155555555556,52.8265
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%29,1.0,8.39273356401384,11.0,5.5,8.0,8.0,24.0,4.0,2.0595,116.0,0.166666666666667,345.682994842529,138.27,12.0,24.0,2.0,0.0,12.0,19.3263888888889,81.9805
InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,0.0,5.671875,8.0,3.7037037037037,3.0,3.0,13.0,4.0,1.959,58.0,0.307692307692308,168.106995582581,46.53,9.0,13.0,1.0,1.0,6.0,11.0769230769231,48.6803
InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,4.0,1.0,1.0,0.0,0.0,0.0,4.0,0.0,2.2836,20.0,0.0,137.36799621582,0.0,2.0,4.0,0.0,0.0,0.0,5.0,21.398
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%29,3.0,5.55765595463138,7.0,4.42361111111111,3.0,3.0,16.0,3.0,2.8125,78.0,0.1875,221.116993904114,35.83,8.0,16.0,1.0,0.0,6.0,14.0625,54.8548
InChI%3D1S%2FC48H72O14%2Fc1-11-25%282%2943-28%285%2917-18-47%2862-43%2923-34-20-33%2861-47%2916-15-27%284%2942%2826%283%2913-12-14-32-24-55-45-40%2849%2929%286%2919-35%2846%2851%2958-34%2948%2832%2C45%2952%2959-39-22-37%2854-10%2944%2831%288%2957-39%2960-38-21-36%2853-9%2941%2850%2930%287%2956-38%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C33-45%2C49-50%2C52H%2C11%2C16%2C20-24H2%2C1-10H3%2Ft25-%2C26-%2C28-%2C30-%2C31-%2C33%2B%2C34-%2C35-%2C36-%2C37-%2C38-%2C39-%2C40%2B%2C41-%2C42-%2C43%2B%2C44-%2C45%3F%2C47%2B%2C48%3F%2Fm0%2Fs1,0.0,21.1072664359862,21.0,10.6835672249887,14.0,14.0,68.0,8.0,5.3774,340.0,0.117647058823529,800.51397895813,170.06,22.0,68.0,3.0,5.0,0.0,49.8923010380623,227.3054
InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,0.0,7.40816326530612,7.0,6.12244897959184,4.0,4.0,12.0,8.0,4.4174,52.0,0.666666666666667,223.194000244141,86.71,8.0,12.0,0.0,2.0,0.0,13.0,64.7305
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,2.0,4.83555555555556,7.0,2.4,3.0,3.0,20.0,1.0,2.87488,100.0,0.05,242.139993667603,58.04,8.0,20.0,1.0,0.0,11.0,13.005,57.1467
InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,0.0,4.0,4.0,3.70247933884298,5.0,5.0,9.0,3.0,2.0803,42.0,0.333333333333333,173.08899974823,94.0,5.0,9.0,1.0,0.0,0.0,10.0,43.8683
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%29,4.0,8.13148283418554,11.0,5.25,4.0,3.0,25.0,5.0,3.946,124.0,0.2,354.602990150452,95.18,12.0,25.0,1.0,0.0,12.0,20.3136,76.809
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%29,0.0,5.36507936507936,7.0,2.76543209876543,3.0,3.0,16.0,2.0,2.7624,74.0,0.125,190.136995315552,41.82,8.0,16.0,1.0,0.0,11.0,11.484375,60.5638
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,1.0,2.34375,3.0,1.5,0.0,0.0,7.0,0.0,2.34,30.0,0.0,107.518997192383,0.0,4.0,7.0,0.0,0.0,6.0,5.14285714285714,31.452
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%29,0.0,7.35626980534178,13.0,3.33615504566719,2.0,3.0,30.0,4.0,4.1724,154.0,0.133333333333333,336.260991096497,60.36,14.0,30.0,2.0,19.0,0.0,20.28,105.3153
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%2C1-2H3,1.0,10.6837606837607,14.0,5.75778546712803,6.0,7.0,29.0,8.0,4.2389,136.0,0.275862068965517,369.678991317749,65.82,15.0,29.0,0.0,0.0,17.0,21.7027348394768,101.241
InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,3.0,3.80622837370242,4.0,2.77777777777778,4.0,4.0,11.0,4.0,2.1609,56.0,0.363636363636364,249.372995376587,65.57,5.0,11.0,1.0,0.0,0.0,12.0,47.9213
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%29,0.0,8.58501783590963,10.0,4.48753462603878,6.0,7.0,22.0,6.0,2.7904,102.0,0.272727272727273,272.178994178772,92.23,11.0,22.0,2.0,2.0,10.0,17.3553719008264,81.7026
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%2C1H3,4.0,8.90909090909091,8.0,5.5,5.0,1.0,23.0,8.0,5.0234,112.0,0.347826086956522,342.595991134644,94.88,9.0,23.0,0.0,1.0,6.0,21.0434782608696,82.312
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,2.93877551020408,4.0,1.75,1.0,1.0,10.0,0.0,2.194,48.0,0.0,122.105997085571,26.02,5.0,10.0,0.0,0.0,6.0,8.1,45.0654
InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,4.0,1.0,1.0,0.0,0.0,0.0,4.0,0.0,2.0143,20.0,0.0,120.912996292114,0.0,2.0,4.0,0.0,0.0,0.0,5.0,16.653
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,2.0,7.26643598615917,8.0,3.44047080126754,3.0,3.0,24.0,3.0,4.0676,116.0,0.125,319.1059923172,46.01,9.0,24.0,1.0,0.0,18.0,16.84375,87.0368
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%2C1-2H3,1.0,4.704,7.0,2.65140478668054,3.0,3.0,17.0,2.0,2.5779,84.0,0.117647058823529,225.589994430542,29.54,8.0,17.0,0.0,2.0,6.0,12.4567474048443,59.5152
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%29,1.0,6.51878678134903,11.0,2.78260869565217,3.0,5.0,30.0,3.0,0.948800000000001,154.0,0.1,337.224991798401,69.81,12.0,30.0,2.0,0.0,11.0,18.0555555555556,89.1661
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%2C1-2H3,0.0,6.18549346016647,9.0,2.88,2.0,2.0,21.0,2.0,3.4368,100.0,0.0952380952380952,232.200994491577,6.48,10.0,21.0,0.0,0.0,12.0,13.9591836734694,74.6884
InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,0.0,5.915,8.0,3.5,5.0,5.0,15.0,4.0,1.3702,70.0,0.266666666666667,200.104994773865,86.99,9.0,15.0,3.0,1.0,6.0,13.0666666666667,52.0099
InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,0.0,6.07438016528926,8.0,4.0768,6.0,4.0,16.0,5.0,3.6647,76.0,0.3125,253.130997657776,115.41,9.0,16.0,0.0,0.0,6.0,14.0625,64.421
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%2C1-2H3,4.0,9.27392257121987,14.0,6.2823147647377,5.0,5.0,26.0,7.0,4.4864,126.0,0.269230769230769,362.62598991394,57.65,15.0,26.0,0.0,0.0,12.0,21.301775147929,82.871
InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,4.0,6.43786982248521,8.0,2.96296296296296,4.0,4.0,18.0,4.0,3.8734,88.0,0.222222222222222,325.917991638184,52.6,9.0,18.0,0.0,0.0,6.0,16.0555555555556,69.161
InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,0.0,4.13265306122449,6.0,2.5,2.0,2.0,11.0,2.0,-0.3325,50.0,0.181818181818182,142.09299659729,68.1,7.0,11.0,2.0,0.0,6.0,9.09090909090909,42.9557
InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,0.0,5.76,8.0,2.87970615243343,2.0,2.0,19.0,4.0,3.1312,88.0,0.210526315789474,212.162994384766,21.76,9.0,19.0,0.0,0.0,12.0,12.0554016620499,67.113
InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.0,3.6,5.0,2.21453287197232,3.0,1.0,11.0,1.0,2.0086,52.0,0.0909090909090909,144.088996887207,71.84,6.0,11.0,0.0,0.0,6.0,9.09090909090909,44.4134
InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,1.0,7.51300728407908,10.0,4.2603550295858,5.0,7.0,22.0,7.0,4.8867,106.0,0.318181818181818,352.695997238159,120.8,11.0,22.0,0.0,0.0,10.0,17.3553719008264,90.838
InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,0.0,4.13265306122449,6.0,2.5,3.0,3.0,11.0,2.0,1.1788,50.0,0.181818181818182,144.08499622345,46.53,7.0,11.0,1.0,0.0,6.0,9.09090909090909,39.4463
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%29,0.0,9.33333333333333,9.0,6.97887970615243,6.0,6.0,22.0,9.0,4.5402,104.0,0.409090909090909,321.208995819092,98.69,10.0,22.0,1.0,0.0,6.0,20.0454545454545,92.0302
InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,0.0,6.25,7.0,4.0,6.0,6.0,17.0,4.0,1.2198,82.0,0.235294117647059,220.146995544434,58.56,8.0,17.0,0.0,0.0,6.0,15.0588235294118,65.544
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%2C1H3,0.0,18.56,23.0,13.9171597633136,6.0,6.0,30.0,20.0,4.27260000000001,130.0,0.666666666666667,384.257989883423,96.22,24.0,30.0,3.0,16.0,0.0,28.0333333333333,118.2654
InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.0,2.93877551020408,4.0,1.55017301038062,3.0,2.0,10.0,1.0,1.1599,48.0,0.1,134.073997497559,63.64,5.0,10.0,0.0,0.0,5.0,8.1,36.767
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%29,1.0,4.68,6.0,2.34319526627219,3.0,4.0,14.0,2.0,1.9908,68.0,0.142857142857143,248.014995574951,55.12,7.0,14.0,1.0,1.0,6.0,12.0714285714286,57.6008
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%2C1-2H3,4.0,9.86805555555556,14.0,5.50676378772112,4.0,4.0,32.0,8.0,7.46098,160.0,0.25,645.861989021301,59.32,15.0,32.0,0.0,3.0,12.0,24.638671875,130.392
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%29,1.0,6.25,9.0,4.0,6.0,4.0,18.0,4.0,0.5846,84.0,0.222222222222222,245.584995269775,86.34,10.0,18.0,1.0,0.0,6.0,13.4320987654321,59.2281
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,11.0,2.22222222222222,5.0,0.473372781065089,0.0,0.0,25.0,0.0,5.8616,164.0,0.0,510.092987060547,0.0,6.0,25.0,0.0,0.0,0.0,13.44,92.452
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%2C1-2H3,0.0,7.85204081632653,10.0,4.76470588235294,6.0,7.0,21.0,7.0,3.5942,98.0,0.333333333333333,297.190997123718,100.3,11.0,21.0,0.0,0.0,11.0,16.3718820861678,79.75
InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,4.0,4.68,5.0,2.02040816326531,2.0,2.0,14.0,0.0,4.04356,68.0,0.0,265.913993835449,47.58,6.0,14.0,0.0,0.0,6.0,12.0714285714286,55.912
InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,0.0,6.47750865051903,7.0,6.1875,5.0,5.0,13.0,5.0,2.3119,60.0,0.384615384615385,200.177997589111,79.48,8.0,13.0,1.0,3.0,0.0,14.0,62.3448
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%2C1H3,2.0,7.26643598615917,9.0,3.92561983471074,3.0,3.0,24.0,4.0,2.2549,116.0,0.166666666666667,300.278993606567,30.71,10.0,24.0,0.0,0.0,17.0,16.84375,77.7782
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%2C1H2,8.0,3.17896274653031,5.0,0.998959417273673,0.0,0.0,20.0,0.0,5.6828,114.0,0.0,403.733989715576,0.0,6.0,20.0,0.0,0.0,0.0,13.005,81.216
InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,3.0,4.3491124260355,6.0,2.48828125,4.0,4.0,17.0,2.0,3.1964,86.0,0.117647058823529,292.5299949646,62.68,7.0,17.0,0.0,0.0,6.0,12.4567474048443,62.6032
InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,2.34375,3.0,1.5,1.0,1.0,7.0,0.0,1.5196,30.0,0.0,88.0649976730347,17.07,4.0,7.0,0.0,3.0,0.0,5.14285714285714,28.092
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,2.0,7.26643598615917,8.0,3.44047080126754,3.0,3.0,24.0,3.0,3.5533,116.0,0.125,302.650992393494,46.01,9.0,24.0,1.0,0.0,18.0,16.84375,81.9848
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%2C1H3,3.0,9.474609375,11.0,5.5,4.0,5.0,24.0,8.0,4.6024,112.0,0.333333333333333,360.542991638184,47.36,12.0,24.0,0.0,1.0,11.0,19.3263888888889,91.852
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%2C1-2H3,0.0,12.8888888888889,13.0,6.99768595041322,8.0,8.0,32.0,8.0,4.09318,148.0,0.25,386.257990837097,103.56,14.0,32.0,0.0,0.0,18.0,24.638671875,106.781
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%2C1-3H3,2.0,7.05078125,8.0,4.48753462603878,3.0,4.0,22.0,4.0,3.99,108.0,0.181818181818182,309.090992927551,50.94,9.0,22.0,1.0,3.0,11.0,17.3553719008264,86.1128
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%29,3.0,4.02216066481994,5.0,2.08333333333333,3.0,4.0,13.0,1.0,0.9875,64.0,0.0769230769230769,238.436994552612,79.04,6.0,13.0,1.0,0.0,6.0,11.0769230769231,48.6964
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%2C3-4H2,3.0,4.3491124260355,6.0,2.48828125,4.0,4.0,17.0,2.0,2.8514,86.0,0.117647058823529,292.5299949646,62.68,7.0,17.0,0.0,0.0,0.0,12.4567474048443,62.8682
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%2C1-6H3,0.0,7.48611111111111,9.0,4.15879017013232,2.0,2.0,24.0,4.0,5.6705,120.0,0.166666666666667,284.228992462158,40.46,10.0,24.0,2.0,0.0,12.0,19.3263888888889,96.5196
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%29,0.0,13.3752066115702,15.0,7.15856633514731,10.0,6.0,39.0,7.0,7.4685,188.0,0.179487179487179,470.291989326477,178.41,16.0,39.0,2.0,0.0,23.0,28.9940828402367,135.6946
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%2C1H3,2.0,7.31985731272295,8.0,4.25,3.0,4.0,21.0,6.0,3.6629,100.0,0.285714285714286,297.079993247986,50.94,9.0,21.0,1.0,3.0,11.0,16.3718820861678,79.9058
InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,1.0,3.39506172839506,5.0,2.49307479224377,1.0,1.0,12.0,1.0,3.3431,60.0,0.0833333333333333,171.561995506287,20.23,6.0,12.0,1.0,0.0,6.0,10.0833333333333,51.8168
InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,7.35,8.0,4.0768,4.0,4.0,16.0,6.0,2.04,72.0,0.375,208.127994537354,52.6,9.0,16.0,0.0,0.0,6.0,14.0625,58.355
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%29,3.0,5.18559556786704,7.0,3.59183673469388,2.0,3.0,14.0,3.0,1.7755,66.0,0.214285714285714,250.44399356842,49.36,8.0,14.0,1.0,0.0,6.0,12.0714285714286,52.6605
InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,1.0,2.34375,3.0,6.0,0.0,0.0,6.0,2.0,0.9314,28.0,0.333333333333333,109.5149974823,0.0,4.0,6.0,0.0,0.0,0.0,7.0,33.6194
InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,1.0,5.0242214532872,6.0,3.7037037037037,2.0,3.0,13.0,3.0,0.857199999999999,60.0,0.230769230769231,191.548995018005,49.36,7.0,13.0,1.0,0.0,6.0,11.0769230769231,47.2355
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%29,0.0,4.704,7.0,2.83111111111111,4.0,4.0,17.0,2.0,2.3227,84.0,0.117647058823529,206.135994911194,51.05,8.0,17.0,1.0,0.0,6.0,12.4567474048443,61.4688
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%2C1-2H3,0.0,6.9632,7.0,3.75,2.0,2.0,19.0,4.0,2.9067,88.0,0.210526315789474,222.181994438171,20.31,8.0,19.0,0.0,0.0,12.0,14.409972299169,73.421
InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,0.0,4.0,5.0,3.11111111111111,0.0,0.0,10.0,2.0,0.8595,44.0,0.2,122.105997085571,27.64,6.0,10.0,0.0,0.0,6.0,8.1,44.6301
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%2C1-8H3,0.0,16.6316928069227,21.0,13.0375735626981,2.0,2.0,33.0,10.0,8.696,152.0,0.303030303030303,404.338989257812,26.3,22.0,33.0,0.0,4.0,0.0,31.030303030303,143.936
InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,2.75,4.0,1.33136094674556,4.0,4.0,13.0,0.0,1.2099,66.0,0.0,178.14799785614,75.11,5.0,13.0,1.0,0.0,6.0,8.59171597633136,40.029
InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,2.0,4.48148148148148,4.0,2.26843100189036,2.0,3.0,13.0,2.0,1.3655,62.0,0.153846153846154,214.99099445343,49.36,5.0,13.0,1.0,0.0,6.0,11.0769230769231,48.031
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%2C1-2H3,0.0,9.33333333333333,11.0,4.99671268902038,5.0,5.0,23.0,6.0,3.2731,106.0,0.260869565217391,298.257994651794,80.7,12.0,23.0,1.0,4.0,0.0,18.3402646502836,89.4827
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,0.0,2.52,4.0,1.8,4.0,4.0,8.0,0.0,-0.1122,36.0,0.0,108.055997848511,66.24,5.0,8.0,2.0,0.0,6.0,6.125,25.3616
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%2C1-4H3,0.0,4.704,8.0,2.83111111111111,2.0,2.0,17.0,2.0,3.8307,84.0,0.117647058823529,198.159995079041,21.26,9.0,17.0,1.0,0.0,6.0,12.4567474048443,65.5829
InChI%3D1S%2FC14H7ClF3NO5.Na%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%3B%2Fh1-6H%2C%28H%2C20%2C21%29%3B%2Fq%3B%2B1%2Fp-1,4.0,8.13148283418554,11.0,5.25,4.0,3.0,25.0,5.0,3.946,124.0,0.2,354.602990150452,95.18,12.0,25.0,1.0,0.0,12.0,20.3136,76.809
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%2C1H3,4.0,6.40582726326743,9.0,3.62130177514793,3.0,4.0,21.0,3.0,2.9464,104.0,0.142857142857143,294.598992347717,46.92,10.0,21.0,1.0,0.0,12.0,16.3718820861678,69.3927
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%2C1H3,2.0,7.26643598615917,9.0,3.75308641975309,4.0,5.0,24.0,5.0,3.6534,116.0,0.208333333333333,325.089992523193,49.17,10.0,24.0,0.0,2.0,11.0,16.84375,83.895
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%2C1-2H3,2.0,7.71349862258953,9.0,4.30839002267574,3.0,3.0,23.0,5.0,4.1809,112.0,0.217391304347826,323.089991569519,46.53,10.0,23.0,1.0,0.0,12.0,18.3402646502836,87.1308
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%2C1-3H3,1.0,8.22684310018904,6.0,3.99583766909469,3.0,3.0,18.0,7.0,2.9871,82.0,0.388888888888889,249.611993789673,29.54,7.0,18.0,0.0,0.0,6.0,16.0555555555556,75.28
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%2C1-2H3,2.0,3.76470588235294,6.0,1.47635524798155,3.0,3.0,20.0,1.0,3.3479,108.0,0.05,273.053993225098,37.38,7.0,20.0,0.0,3.0,6.0,13.005,66.5862
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,7.0,2.93877551020408,5.0,0.900890548692904,0.0,0.0,19.0,0.0,5.2415,108.0,0.0,368.280990600586,0.0,6.0,19.0,0.0,0.0,0.0,12.0554016620499,76.098
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%29,2.0,5.18559556786704,7.0,3.59183673469388,2.0,3.0,14.0,3.0,1.5106,66.0,0.214285714285714,227.001994132996,49.36,8.0,14.0,1.0,0.0,6.0,12.0714285714286,52.2455
InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,0.0,3.9375,4.0,7.2,6.0,6.0,7.0,3.0,-0.1902,30.0,0.428571428571429,144.184001922607,149.36,5.0,7.0,6.0,0.0,0.0,8.0,39.6968
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%2C1-14H3,0.0,25.0956734847771,24.0,14.5880490700435,17.0,17.0,69.0,13.0,1.1966,344.0,0.188405797101449,862.517977714539,239.87,25.0,69.0,6.0,4.0,0.0,58.5696282293636,240.8297
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%2C1-2H3,0.0,8.99173553719008,12.0,5.68047337278106,5.0,5.0,18.0,8.0,2.2152,80.0,0.444444444444444,234.145994186401,65.49,13.0,18.0,0.0,2.0,6.0,16.0555555555556,65.384
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%29,0.0,4.24489795918367,7.0,2.17283950617284,4.0,4.0,15.0,1.0,-0.66072,72.0,0.0666666666666667,180.129997253418,117.6,8.0,15.0,3.0,0.0,6.0,10.5155555555556,48.7105
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%2C1-9H3,0.0,18.5077660037741,21.0,9.10374554102259,9.0,9.0,57.0,9.0,5.0378,280.0,0.157894736842105,662.459982872009,103.19,22.0,57.0,1.0,12.0,0.0,41.6288088642659,198.8427
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%2C1-4H3,0.0,8.16326530612245,12.0,4.07756232686981,4.0,4.0,28.0,6.0,5.26898000000001,140.0,0.214285714285714,326.245991706848,59.32,13.0,28.0,0.0,6.0,12.0,20.7270408163265,98.456
InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,2.0,3.40828402366864,4.0,1.75,1.0,1.0,10.0,0.0,2.86508,46.0,0.0,168.989995956421,23.79,5.0,10.0,0.0,0.0,6.0,8.1,41.177
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%2C3H2,6.0,2.86127547666009,5.0,0.855424370683894,0.0,0.0,21.0,0.0,5.2702,120.0,0.0,356.849990844727,0.0,6.0,21.0,0.0,1.0,0.0,11.7959183673469,78.054
InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.0,3.7856,7.0,1.85123966942149,3.0,5.0,17.0,0.0,2.5746,84.0,0.0,228.256999015808,99.33,8.0,17.0,0.0,0.0,15.0,10.1730103806228,63.805
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,3.0,1.33333333333333,1.0,0.0,0.0,0.0,3.0,0.0,2.2986,12.0,0.0,207.271997451782,0.0,2.0,3.0,0.0,0.0,0.0,4.0,27.495
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%29,1.0,5.77777777777778,7.0,4.38781163434903,3.0,3.0,14.0,2.0,0.6209,64.0,0.142857142857143,201.575996398926,69.19,8.0,14.0,2.0,0.0,6.0,12.0714285714286,54.7514
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%2C1-2H3,3.0,7.51300728407908,11.0,4.48753462603878,2.0,2.0,22.0,5.0,5.2059,106.0,0.227272727272727,330.532991409302,18.46,12.0,22.0,0.0,0.0,12.0,17.3553719008264,88.121
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%2C1H2,6.0,2.68698347107438,5.0,0.757396449704142,1.0,1.0,23.0,0.0,4.4814,134.0,0.0,372.848990440369,12.53,6.0,23.0,0.0,1.0,0.0,11.6370510396975,77.575
InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,1.0,2.34375,3.0,6.0,0.0,0.0,6.0,2.0,0.9314,28.0,0.333333333333333,109.5149974823,0.0,4.0,6.0,0.0,0.0,0.0,7.0,33.6194
InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,0.0,5.61224489795918,6.0,3.515625,3.0,3.0,12.0,3.0,2.6734,52.0,0.25,170.171998023987,45.61,7.0,12.0,0.0,2.0,0.0,10.0833333333333,51.3492
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%29,0.0,9.08734693877551,10.0,4.60117700316885,5.0,6.0,25.0,8.0,4.0218,120.0,0.32,308.207992553711,73.59,11.0,25.0,1.0,2.0,11.0,20.3136,91.9362
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%2C1-3H3,1.0,11.5362663495838,14.0,7.18367346938776,5.0,5.0,23.0,9.0,4.0041,104.0,0.391304347826087,333.710993766785,80.7,15.0,23.0,1.0,2.0,0.0,21.0434782608696,96.3467
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%2C2-4H3,0.0,9.62975778546713,13.0,6.68244575936884,4.0,4.0,25.0,7.0,4.7849,118.0,0.28,324.271993637085,63.97,14.0,25.0,0.0,2.0,6.0,20.3136,95.9615
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%2C1-3H3,1.0,7.71349862258953,10.0,4.30839002267574,5.0,6.0,23.0,6.0,5.0817,112.0,0.260869565217391,346.642994880676,99.8,11.0,23.0,0.0,0.0,11.0,18.3402646502836,90.622
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%2C1-2H3,1.0,9.27392257121987,15.0,5.48960302457467,5.0,6.0,27.0,7.0,4.6039,128.0,0.259259259259259,345.652991294861,70.79,16.0,27.0,0.0,0.0,16.0,19.7530864197531,92.258
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%2C1-3H3,0.0,6.40582726326743,7.0,3.12244897959184,2.0,1.0,22.0,3.0,2.8873,106.0,0.136363636363636,264.267995834351,32.98,8.0,22.0,1.0,0.0,12.0,14.9173553719008,85.2199
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%2C1-5H3,0.0,11.8231449442522,12.0,5.55555555555556,5.0,5.0,36.0,8.0,6.6296,174.0,0.222222222222222,412.318989753723,59.59,13.0,36.0,2.0,0.0,18.0,26.0740740740741,134.1029
InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,0.0,6.07438016528926,8.0,3.76923076923077,5.0,5.0,16.0,5.0,4.2636,76.0,0.3125,263.214999198914,94.89,9.0,16.0,0.0,0.0,6.0,14.0625,72.117
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,2.34375,3.0,1.18518518518519,1.0,2.0,7.0,1.0,1.0921,30.0,0.142857142857143,92.0529975891113,30.21,4.0,7.0,0.0,0.0,5.0,5.14285714285714,24.0955
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,7.0,2.72,5.0,0.783673469387755,1.0,1.0,21.0,0.0,4.4527,122.0,0.0,384.279990196228,12.53,6.0,21.0,0.0,0.0,0.0,11.7959183673469,75.619
InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,2.56,3.0,2.28571428571429,1.0,1.0,10.0,0.0,2.3218,50.0,0.0,124.097996711731,17.07,4.0,10.0,0.0,3.0,0.0,8.1,41.779
InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,0.0,3.2396694214876,5.0,2.0,2.0,2.0,9.0,1.0,1.2774,40.0,0.111111111111111,114.082997322083,35.25,6.0,9.0,0.0,0.0,6.0,7.11111111111111,37.4064
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%29,0.0,9.07407407407407,10.0,7.8641975308642,7.0,7.0,15.0,9.0,2.8301,66.0,0.6,269.198999404907,128.53,11.0,15.0,1.0,0.0,0.0,16.0,72.0123
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%29,0.0,18.5562130177515,21.0,11.2753019575177,6.0,8.0,54.0,13.0,7.1504,264.0,0.240740740740741,670.577987670898,142.08,22.0,54.0,3.0,0.0,24.0,41.1694101508916,198.2655
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%29,0.0,4.13265306122449,5.0,6.4,3.0,4.0,10.0,4.0,-2.3629,48.0,0.4,169.031997680664,114.88,6.0,10.0,2.0,0.0,0.0,11.0,39.7369
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,6.0,2.16659725114536,5.0,0.532778355879292,1.0,1.0,24.0,0.0,3.6169,146.0,0.0,372.848990440369,12.53,6.0,24.0,0.0,0.0,0.0,10.6875,75.941
InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,0.0,3.1640625,4.0,1.45124716553288,2.0,2.0,12.0,0.0,1.9404,56.0,0.0,138.104996681213,33.12,5.0,12.0,1.0,0.0,11.0,7.63888888888889,43.4078
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%2C1-5H3,0.0,10.518626734843,12.0,6.84297520661157,6.0,6.0,27.0,11.0,5.2961,128.0,0.407407407407407,348.297993659973,67.31,13.0,27.0,0.0,4.0,6.0,22.2908093278464,107.62
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%2C1-2H3,0.0,12.3688888888889,15.0,7.42439737034332,5.0,5.0,25.0,13.0,3.7177,110.0,0.52,308.203991889954,46.15,16.0,25.0,0.0,3.0,6.0,20.3136,92.762
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%2C2-6H3,0.0,6.85714285714286,11.0,3.44047080126754,3.0,3.0,23.0,6.0,4.002,116.0,0.260869565217391,276.205992698669,43.37,12.0,23.0,0.0,3.0,0.0,18.3402646502836,87.21
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%29,6.0,8.203125,10.0,5.8641975308642,4.0,4.0,22.0,6.0,3.4734,108.0,0.272727272727273,420.85399055481,74.06,11.0,22.0,4.0,0.0,0.0,20.0454545454545,91.0294
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%2C1-4H3,0.0,9.474609375,11.0,8.08080808080808,7.0,7.0,23.0,10.0,5.504,110.0,0.434782608695652,373.331998825073,140.21,12.0,23.0,1.0,0.0,6.0,21.0434782608696,101.0857
InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,2.0,1.33333333333333,1.0,0.0,0.0,0.0,3.0,0.0,1.9352,12.0,0.0,94.9279975891113,0.0,2.0,3.0,0.0,0.0,0.0,4.0,20.846
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%2918,12.0,2.33333333333333,5.0,0.478710002519526,0.0,0.0,26.0,0.0,6.223,172.0,0.0,545.545986175537,0.0,6.0,26.0,0.0,0.0,0.0,14.3520710059172,97.546
InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,11.1111111111111,9.0,9.679012345679,4.0,4.0,16.0,12.0,6.6944,68.0,0.75,287.306000709534,102.78,10.0,16.0,0.0,6.0,0.0,17.0,89.7045
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,4.16666666666667,4.0,3.84,2.0,2.0,6.0,3.0,0.7355,24.0,0.5,92.0529975891113,26.3,5.0,6.0,0.0,0.0,0.0,7.0,26.83
InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,0.0,3.0,2.0,4.0,2.0,2.0,3.0,1.0,-1.029,10.0,0.333333333333333,56.019998550415,40.46,3.0,3.0,2.0,0.0,0.0,4.0,14.1716
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%29,0.0,6.71883656509695,9.0,3.25443786982249,5.0,6.0,25.0,3.0,0.653800000000002,126.0,0.12,294.204993247986,94.48,10.0,25.0,2.0,2.0,11.0,17.8112,79.3201
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%2C1-3H3,0.0,5.96982167352538,8.0,2.96296296296296,4.0,6.0,19.0,2.0,0.513199999999999,92.0,0.105263157894737,232.157995223999,60.13,9.0,19.0,0.0,3.0,6.0,14.409972299169,70.187
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%2C1H3,1.0,7.85204081632653,8.0,4.25,3.0,4.0,21.0,6.0,3.58328,98.0,0.285714285714286,271.645994186401,54.5,9.0,21.0,0.0,3.0,11.0,16.3718820861678,78.29
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%29,0.0,6.55401662049861,7.0,4.57142857142857,4.0,4.0,15.0,4.0,2.3964,68.0,0.266666666666667,194.124995231628,51.05,8.0,15.0,1.0,0.0,6.0,13.0666666666667,58.8218
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%2C1H3,1.0,5.080078125,6.0,2.0,3.0,3.0,21.0,2.0,2.7293,106.0,0.0952380952380952,263.614993095398,46.53,7.0,21.0,1.0,0.0,12.0,13.9591836734694,71.9028
InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,1.0,2.25,2.0,4.0,1.0,2.0,4.0,1.0,-1.0249,16.0,0.25,91.4729976654053,40.13,3.0,4.0,1.0,0.0,0.0,5.0,16.4135
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%29,6.0,8.5895061728395,11.0,4.80340264650284,4.0,4.0,25.0,3.0,5.1001,122.0,0.12,375.063989639282,65.18,12.0,25.0,2.0,0.0,12.0,20.3136,81.6256
InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,0.0,3.9375,4.0,7.2,2.0,4.0,7.0,2.0,-2.9576,30.0,0.285714285714286,112.03999710083,80.26,5.0,7.0,2.0,0.0,0.0,8.0,20.527
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%29,4.0,10.7448015122873,14.0,5.88,4.0,4.0,32.0,5.0,7.12438,156.0,0.15625,648.967988967896,73.12,15.0,32.0,2.0,0.0,18.0,24.638671875,136.591
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%2C1-3H3,0.0,8.79224376731302,11.0,5.25848800362155,4.0,5.0,27.0,6.0,3.9297,130.0,0.222222222222222,314.23899269104,60.17,12.0,27.0,1.0,3.0,17.0,19.7530864197531,97.0268
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%29,0.0,13.7786179374081,17.0,7.37240075614367,11.0,13.0,46.0,7.0,7.6971,230.0,0.152173913043478,588.449990272522,241.29,18.0,46.0,5.0,0.0,28.0,33.3657844990548,147.9572
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%29,0.0,3.29251700680272,4.0,1.4268727705113,3.0,5.0,14.0,2.0,-2.7202,70.0,0.142857142857143,176.082995414734,89.49,5.0,14.0,2.0,0.0,0.0,9.55102040816327,36.262
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%2C1-2H3,0.0,7.71349862258953,11.0,4.11032990805841,2.0,2.0,24.0,6.0,2.0326,114.0,0.25,276.209993362427,61.86,12.0,24.0,2.0,0.0,15.0,16.84375,91.3689
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%29,0.0,10.7142857142857,15.0,7.421875,5.0,5.0,23.0,8.0,3.8082,102.0,0.347826086956522,282.189992904663,60.28,16.0,23.0,1.0,0.0,12.0,18.3402646502836,85.0098
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%29,0.0,6.62993572084481,8.0,3.34710743801653,5.0,5.0,22.0,4.0,1.8371,110.0,0.181818181818182,268.186993598938,67.76,9.0,22.0,1.0,2.0,6.0,17.3553719008264,75.0786
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%29,3.0,10.3469387755102,13.0,7.98676748582231,8.0,8.0,29.0,7.0,2.901,142.0,0.241379310344828,403.256992340088,138.27,14.0,29.0,2.0,0.0,12.0,24.2711058263971,91.3465
InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,2.0,4.296875,6.0,2.25,2.0,2.0,12.0,2.0,3.0106,56.0,0.166666666666667,198.991994857788,18.46,7.0,12.0,0.0,0.0,6.0,10.0833333333333,49.566
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%29,2.0,8.14404432132964,10.0,6.37,3.0,3.0,16.0,3.0,3.1443,70.0,0.1875,249.031993865967,41.82,11.0,16.0,1.0,0.0,6.0,14.0625,65.6238
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%2C1H3,2.0,7.69526627218935,9.0,4.5,3.0,3.0,20.0,4.0,3.9816,92.0,0.2,283.072993278503,34.48,10.0,20.0,0.0,0.0,12.0,15.39,77.949
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%2C1H2,6.0,6.62993572084481,7.0,3.34710743801653,2.0,2.0,22.0,2.0,6.609,110.0,0.0909090909090909,400.858989715576,40.46,8.0,22.0,2.0,0.0,12.0,17.3553719008264,89.0796
InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,0.13978,2.0,0.0,26.0179996490479,23.79,1.0,1.0,0.0,0.0,0.0,2.0,6.67
InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,0.0,7.40816326530612,7.0,6.12244897959184,5.0,5.0,12.0,8.0,4.3783,52.0,0.666666666666667,243.250001907349,110.96,8.0,12.0,0.0,0.0,0.0,13.0,68.353
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%2C3H3,3.0,8.39273356401384,8.0,5.5,5.0,1.0,23.0,7.0,4.9706,114.0,0.304347826086957,319.153991699219,94.88,9.0,23.0,0.0,0.0,6.0,21.0434782608696,81.789
InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,0.0,2.34375,3.0,2.66666666666667,4.0,4.0,6.0,2.0,1.0626,28.0,0.333333333333333,133.068000793457,87.43,4.0,6.0,0.0,0.0,0.0,7.0,32.3179
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%29,0.0,3.39506172839506,5.0,2.04081632653061,3.0,3.0,13.0,1.0,-1.307,62.0,0.0769230769230769,156.107997894287,107.43,6.0,13.0,5.0,0.0,6.0,8.59171597633136,39.7885
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%2C1-2H3,1.0,8.22684310018904,10.0,6.144,5.0,5.0,18.0,8.0,6.0709,82.0,0.444444444444444,326.746999740601,110.96,11.0,18.0,0.0,0.0,6.0,16.0555555555556,87.53
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,0.0,6.01171875,8.0,2.493435943866,4.0,6.0,22.0,0.0,2.15136,108.0,0.0,292.299997329712,138.2,9.0,22.0,0.0,0.0,15.0,14.9173553719008,76.972
InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,0.0,1.0,1.0,0.0,2.0,4.0,4.0,0.0,-0.856,20.0,0.0,138.917995452881,86.25,2.0,4.0,3.0,0.0,0.0,5.0,2.3652
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0,2.34375,3.0,1.5,1.0,1.0,7.0,0.0,1.3922,30.0,0.0,88.0649976730347,20.23,4.0,7.0,1.0,0.0,6.0,5.14285714285714,28.1068
InChI%3D1S%2FCBrN%2Fc2-1-3,1.0,2.0,1.0,0.0,1.0,1.0,2.0,0.0,0.86238,6.0,0.0,105.921998977661,23.79,2.0,2.0,0.0,0.0,0.0,3.0,14.54
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%2C1H3,4.0,11.7438016528926,15.0,7.82840236686391,7.0,5.0,31.0,10.0,5.3024,150.0,0.32258064516129,434.644988059998,107.65,16.0,31.0,0.0,0.0,12.0,26.2539021852237,98.7075
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%2C1H3,0.0,10.2222222222222,15.0,6.68244575936884,4.0,4.0,26.0,7.0,4.7202,118.0,0.269230769230769,302.223992347717,40.58,16.0,26.0,0.0,0.0,18.0,18.7810650887574,92.78
InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,0.0,10.78,13.0,6.42804967129291,4.0,4.0,24.0,9.0,4.0005,108.0,0.375,292.204992294312,52.6,14.0,24.0,0.0,2.0,12.0,19.3263888888889,87.194
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,3.11111111111111,4.0,1.8,0.0,0.0,8.0,1.0,2.249,34.0,0.125,96.0879974365234,0.0,5.0,8.0,0.0,0.0,6.0,6.125,35.82
InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,0.0,9.474609375,9.0,6.09418282548476,5.0,5.0,24.0,0.0,3.2908,112.0,0.0,296.192992210388,86.99,10.0,24.0,3.0,3.0,6.0,19.3263888888889,86.6789
InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,0.0,8.74089490114464,13.0,5.8641975308642,3.0,3.0,23.0,4.0,4.8718,108.0,0.173913043478261,270.22999382019,27.96,14.0,23.0,0.0,0.0,12.0,18.3402646502836,95.899
InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,5.0,9.46745562130178,12.0,5.09342560553633,4.0,6.0,27.0,7.0,3.243,132.0,0.259259259259259,398.082989692688,66.12,13.0,27.0,0.0,0.0,11.0,22.2908093278464,88.76
InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,0.0,11.9234404536862,17.0,8.06584362139918,6.0,7.0,33.0,9.0,5.02680000000001,158.0,0.272727272727273,394.280990600586,74.94,18.0,33.0,0.0,0.0,17.0,25.6198347107438,118.4545
InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,3.0,6.40582726326743,8.0,4.76470588235294,5.0,5.0,20.0,4.0,4.2536,102.0,0.2,297.192994117737,87.14,9.0,20.0,2.0,0.0,6.0,18.05,69.9555
InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0,2.34375,3.0,2.66666666666667,1.0,1.0,6.0,1.0,0.7806,28.0,0.166666666666667,88.0649976730347,20.23,4.0,6.0,1.0,1.0,0.0,7.0,29.7478
InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,0.0,4.24489795918367,6.0,2.5344,5.0,6.0,14.0,2.0,0.3715,70.0,0.142857142857143,200.181998252869,99.1,7.0,14.0,0.0,0.0,6.0,12.0714285714286,56.9234
InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,0.0,6.48148148148148,9.0,3.16534777176177,6.0,7.0,24.0,1.0,1.988,120.0,0.0416666666666667,292.157992362976,131.36,10.0,24.0,5.0,0.0,17.0,16.84375,76.244
InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,0.0,5.55765595463138,5.0,3.25,6.0,2.0,16.0,3.0,2.7412,78.0,0.1875,218.103995323181,135.72,6.0,16.0,2.0,0.0,6.0,14.0625,58.2805
InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,0.0,7.30246913580247,7.0,6.22222222222222,4.0,4.0,14.0,8.0,5.1944,64.0,0.571428571428571,247.215999603271,86.71,8.0,14.0,0.0,2.0,0.0,15.0,73.9205
InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,0.0,7.48611111111111,11.0,4.34567901234568,5.0,6.0,25.0,3.0,4.9457,122.0,0.12,316.252994537354,110.53,12.0,25.0,2.0,0.0,17.0,17.8112,84.2382
InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,0.0,5.61224489795918,6.0,4.59183673469388,6.0,6.0,11.0,5.0,2.4738,50.0,0.454545454545455,217.167000770569,118.25,7.0,11.0,1.0,0.0,0.0,12.0,56.9748
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,1.63265306122449,2.0,0.979591836734694,3.0,3.0,6.0,0.0,-0.3602,26.0,0.0,96.1140003204346,63.19,3.0,6.0,2.0,0.0,0.0,4.16666666666667,23.9281
InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,0.0,7.30246913580247,9.0,6.22222222222222,5.0,5.0,15.0,6.0,0.2366,66.0,0.4,190.144996643066,97.78,10.0,15.0,4.0,0.0,6.0,13.0666666666667,60.9252
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%2C1-4H3,0.0,18.3673469387755,18.0,15.7526753864447,4.0,4.0,25.0,19.0,6.06600000000001,106.0,0.76,328.237991333008,52.6,19.0,25.0,0.0,14.0,0.0,26.0,106.998
InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,5.0,4.24489795918367,5.0,2.02040816326531,2.0,0.0,14.0,1.0,5.385,70.0,0.0714285714285714,295.33599281311,45.82,6.0,14.0,0.0,0.0,6.0,12.0714285714286,60.314
InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.0,7.51300728407908,12.0,4.2603550295858,5.0,5.0,23.0,4.0,3.906,108.0,0.173913043478261,286.250995635986,95.8,13.0,23.0,2.0,0.0,16.0,15.8790170132325,83.3915
InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,5.0,4.03292181069959,6.0,2.65140478668054,1.0,1.0,17.0,3.0,4.9792,88.0,0.176470588235294,313.373991966248,12.53,7.0,17.0,0.0,0.0,6.0,12.4567474048443,68.999
InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,0.0,7.69526627218935,9.0,5.47919143876338,5.0,5.0,19.0,7.0,4.2383,90.0,0.368421052631579,281.187996864319,82.67,10.0,19.0,1.0,0.0,6.0,17.0526315789474,81.0922
InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,4.0,13.6930473372781,17.0,8.77198286722096,5.0,5.0,37.0,10.0,7.39568000000001,178.0,0.27027027027027,480.743987083435,71.35,18.0,37.0,1.0,2.0,18.0,29.554419284149,126.1067
InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,0.0,8.34714003944773,14.0,4.6464,2.0,3.0,27.0,7.0,5.152,132.0,0.259259259259259,312.238991737366,39.44,15.0,27.0,0.0,3.0,11.0,19.7530864197531,97.944
InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,0.0,7.71349862258953,12.0,4.11032990805841,5.0,5.0,24.0,4.0,3.7872,114.0,0.166666666666667,302.249995231628,106.78,13.0,24.0,2.0,0.0,16.0,16.84375,84.078
InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,1.0,5.77777777777778,8.0,3.96,3.0,3.0,14.0,3.0,2.716,64.0,0.214285714285714,201.567995071411,49.66,9.0,14.0,1.0,0.0,6.0,12.0714285714286,56.8903
InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,2.0,5.18559556786704,7.0,3.59183673469388,3.0,3.0,14.0,2.0,3.1005,66.0,0.142857142857143,223.017994880676,35.83,8.0,14.0,1.0,0.0,6.0,12.0714285714286,59.8728
InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,0.0,5.32544378698225,8.0,2.87970615243343,3.0,2.0,19.0,3.0,3.406,90.0,0.157894736842105,210.174995422363,37.81,9.0,19.0,1.0,0.0,12.0,12.0554016620499,68.4687
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%2C1-3H3,1.0,8.22684310018904,7.0,4.26666666666667,3.0,3.0,18.0,7.0,3.1232,82.0,0.388888888888889,249.611993789673,29.54,8.0,18.0,0.0,0.0,6.0,16.0555555555556,75.256
InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,0.0,5.77777777777778,8.0,3.96,4.0,4.0,14.0,3.0,2.2754,64.0,0.214285714285714,180.121995925903,67.84,9.0,14.0,1.0,0.0,6.0,12.0714285714286,57.4212
InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,2.0,1.85185185185185,2.0,2.66666666666667,1.0,2.0,6.0,1.0,-0.0699000000000001,30.0,0.166666666666667,138.936996459961,40.13,3.0,6.0,1.0,0.0,0.0,7.0,25.8045
InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,3.0,8.44444444444444,9.0,5.37890625,4.0,4.0,20.0,7.0,5.7283,94.0,0.35,345.46099281311,54.57,10.0,20.0,0.0,0.0,6.0,18.05,82.2355
InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,0.0,9.27392257121987,12.0,5.7362962962963,10.0,11.0,26.0,6.0,1.2542,126.0,0.230769230769231,374.294996261597,192.81,13.0,26.0,2.0,0.0,11.0,21.301775147929,86.187
InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,0.0,9.9039780521262,10.0,7.2,5.0,6.0,21.0,8.0,-1.5223,96.0,0.380952380952381,276.162993431091,126.66,11.0,21.0,2.0,0.0,6.0,19.047619047619,75.1344
InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,0.0,8.59171597633136,9.0,9.91735537190083,3.0,3.0,12.0,8.0,1.589,50.0,0.666666666666667,168.106995582581,38.69,10.0,12.0,1.0,2.0,0.0,13.0,52.8218
InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,0.0,17.64,18.0,10.8288,12.0,13.0,53.0,3.0,-0.761499999999991,266.0,0.0566037735849057,654.389983177185,235.44,19.0,53.0,6.0,0.0,0.0,42.7376290494838,177.9026
InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,0.0,14.0741357767597,20.0,9.43638525564804,3.0,3.0,35.0,14.0,9.0599,168.0,0.4,420.337988853455,35.53,21.0,35.0,0.0,15.0,6.0,30.225306122449,144.035
InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,1.0,6.9632,8.0,4.56599286563615,6.0,7.0,18.0,7.0,3.8393,86.0,0.388888888888889,296.610997200012,100.3,9.0,18.0,0.0,0.0,5.0,16.0555555555556,73.808
InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,0.0,2.80276816608997,4.0,1.20982986767486,3.0,3.0,12.0,0.0,0.9972,58.0,0.0,144.08499622345,43.37,5.0,12.0,0.0,0.0,6.0,7.63888888888889,36.188
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%29,3.0,5.55765595463138,7.0,3.49519890260631,3.0,3.0,17.0,1.0,2.9973,80.0,0.0588235294117647,270.485994338989,53.93,8.0,17.0,1.0,0.0,12.0,12.4567474048443,63.0777
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%2C1-3H3,1.0,6.84,8.0,4.49632653061224,3.0,4.0,21.0,4.0,3.3366,102.0,0.19047619047619,273.637993812561,50.94,9.0,21.0,1.0,3.0,11.0,16.3718820861678,81.1028
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%29,0.0,5.18559556786704,6.0,3.27272727272727,3.0,3.0,14.0,2.0,2.5344,66.0,0.142857142857143,178.125995635986,41.82,7.0,14.0,1.0,0.0,6.0,12.0714285714286,57.2688
InChI%3D1S%2FC42H70O35%2Fc43-1-8-29-15%2850%2922%2857%2936%2864-8%2972-30-9%282-44%2966-38%2824%2859%2917%2830%2952%2974-32-11%284-46%2968-40%2826%2861%2919%2832%2954%2976-34-13%286-48%2970-42%2828%2863%2921%2834%2956%2977-35-14%287-49%2969-41%2827%2862%2920%2835%2955%2975-33-12%285-47%2967-39%2825%2860%2918%2833%2953%2973-31-10%283-45%2965-37%2871-29%2923%2858%2916%2831%2951%2Fh8-63H%2C1-7H2,0.0,26.9274376417234,18.0,12.5641830696776,35.0,35.0,84.0,7.0,-15.2306,420.0,0.0833333333333333,1064.42697238922,554.05,19.0,84.0,21.0,0.0,0.0,63.031746031746,228.4338
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%2C1-2H3,1.0,12.2963764196863,15.0,7.25925925925926,4.0,4.0,32.0,8.0,6.67998,150.0,0.25,397.731989860535,59.32,16.0,32.0,0.0,2.0,18.0,24.638671875,116.435
InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,1.0,2.34375,3.0,6.0,1.0,3.0,6.0,2.0,1.2793,28.0,0.333333333333333,138.445998191833,73.0,4.0,6.0,2.0,0.0,0.0,7.0,24.5665
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%2C1-3H3,0.0,8.22684310018904,10.0,5.68047337278106,5.0,5.0,18.0,8.0,5.8421,82.0,0.444444444444444,303.305000305176,110.96,11.0,18.0,0.0,1.0,6.0,16.0555555555556,87.737
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%29,0.0,4.0,5.0,9.14285714285714,2.0,5.0,9.0,4.0,-2.6887,42.0,0.444444444444444,161.008997917175,129.74,6.0,9.0,3.0,0.0,0.0,10.0,28.4664
InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,0.0,3.39506172839506,4.0,2.49307479224377,2.0,2.0,12.0,1.0,2.3953,60.0,0.0833333333333333,152.107995986938,40.46,5.0,12.0,2.0,0.0,6.0,10.0833333333333,48.4716
InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.0,3.6,4.0,2.21453287197232,4.0,2.0,11.0,1.0,1.2824,52.0,0.0909090909090909,146.084997177124,97.86,5.0,11.0,0.0,0.0,6.0,9.09090909090909,44.0888
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,2.0,5.96982167352538,10.0,3.99583766909469,3.0,3.0,19.0,3.0,4.8419,92.0,0.157894736842105,295.101994514465,51.75,11.0,19.0,0.0,0.0,12.0,14.409972299169,70.762
InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.0,2.22222222222222,2.0,1.33333333333333,0.0,0.0,6.0,0.0,1.6866,24.0,0.0,72.0659980773926,0.0,3.0,6.0,0.0,0.0,6.0,4.16666666666667,26.442
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%2C1-4H3,0.0,5.32525951557093,9.0,2.60302457466919,2.0,2.0,22.0,4.0,4.2478,112.0,0.181818181818182,248.195993423462,18.46,10.0,22.0,0.0,2.0,6.0,14.9173553719008,80.666
InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,0.0,5.61224489795918,6.0,5.32544378698225,6.0,6.0,11.0,5.0,2.0608,50.0,0.454545454545455,228.348003387451,121.26,7.0,11.0,0.0,0.0,0.0,12.0,67.752
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%29,0.0,6.07438016528926,8.0,3.76923076923077,4.0,4.0,16.0,3.0,2.292,76.0,0.1875,204.143995285034,45.06,9.0,16.0,1.0,0.0,6.0,14.0625,66.8588
InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,0.0,4.48148148148148,6.0,2.72108843537415,4.0,3.0,13.0,2.0,0.0637000000000001,62.0,0.153846153846154,176.086996078491,111.97,7.0,13.0,1.0,0.0,6.0,11.0769230769231,44.6934
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%2C9H2,2.0,7.69526627218935,8.0,4.5,2.0,3.0,20.0,6.0,4.1338,92.0,0.3,283.072993278503,27.05,9.0,20.0,0.0,0.0,11.0,15.39,77.579
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,1.0,2.0,1.0,0.0,0.0,0.0,2.0,0.0,1.3687,6.0,0.0,59.4749984741211,0.0,2.0,2.0,0.0,0.0,0.0,3.0,16.05
InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,0.0,4.02216066481994,5.0,1.92,2.0,0.0,14.0,1.0,3.2712,66.0,0.0714285714285714,166.114995956421,45.82,6.0,14.0,0.0,0.0,11.0,9.55102040816327,52.77
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%29,0.0,5.915,8.0,3.8109640831758,5.0,6.0,16.0,3.0,2.1957,72.0,0.1875,212.192997932434,98.64,9.0,16.0,2.0,0.0,11.0,11.484375,59.6975
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,6.0,3.39506172839506,4.0,1.5625,0.0,0.0,12.0,0.0,5.607,60.0,0.0,284.783992767334,0.0,5.0,12.0,0.0,0.0,6.0,10.0833333333333,56.502
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%29,4.0,12.4592592592593,13.0,8.69822485207101,11.0,11.0,32.0,10.0,3.0708,154.0,0.3125,456.244990348816,157.68,14.0,32.0,2.0,0.0,12.0,27.24609375,93.167
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%2C1-2H3,4.0,10.5081216159933,15.0,6.11862643080125,4.0,4.0,33.0,8.0,6.54398,164.0,0.242424242424242,430.703988075256,59.32,16.0,33.0,0.0,3.0,12.0,25.6198347107438,108.156
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,2.0,2.52,4.0,1.8,0.0,0.0,8.0,0.0,2.9934,36.0,0.0,142.971996307373,0.0,5.0,8.0,0.0,0.0,6.0,6.125,36.462
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%29,3.0,5.36507936507936,7.0,3.5,2.0,3.0,15.0,3.0,2.164,72.0,0.2,262.454993247986,49.36,8.0,15.0,1.0,0.0,6.0,13.0666666666667,57.2555
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%2C1-2H3,1.0,9.97229916897507,16.0,5.9972838388411,6.0,6.0,28.0,7.0,4.4059,132.0,0.25,355.671991348267,70.54,17.0,28.0,0.0,0.0,17.0,20.7270408163265,97.787
InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,0.0,2.34375,3.0,1.5,0.0,0.0,7.0,0.0,0.561,30.0,0.0,86.072998046875,27.64,4.0,7.0,0.0,3.0,0.0,5.14285714285714,31.8951
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%29,0.0,4.68,7.0,4.38781163434903,5.0,6.0,14.0,3.0,1.4617,68.0,0.214285714285714,208.153997421265,112.86,8.0,14.0,2.0,0.0,6.0,12.0714285714286,50.0405
InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.0,5.77777777777778,8.0,3.27272727272727,4.0,4.0,14.0,4.0,1.2598,64.0,0.285714285714286,184.105995178223,52.6,9.0,14.0,0.0,0.0,6.0,12.0714285714286,49.121
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%29,4.0,9.42768595041322,12.0,7.0387338608913,7.0,5.0,29.0,6.0,5.9275,146.0,0.206896551724138,428.686990737915,130.16,13.0,29.0,1.0,0.0,12.0,24.2711058263971,95.8458
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%2C1-3H3,0.0,11.4075,17.0,7.33506944444444,3.0,3.0,30.0,9.0,6.37200000000001,140.0,0.3,348.271990776062,27.69,18.0,30.0,0.0,0.0,18.0,22.68,113.251
InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,2.0,3.80622837370242,5.0,2.25,3.0,1.0,12.0,1.0,3.007,58.0,0.0833333333333333,202.983995437622,71.84,6.0,12.0,0.0,0.0,6.0,10.0833333333333,49.6964
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%29,0.0,11.4075,13.0,7.65052059755546,11.0,11.0,29.0,9.0,2.0263,138.0,0.310344827586207,392.263993263245,157.68,14.0,29.0,2.0,0.0,12.0,24.2711058263971,98.445
InChI%3D1S%2FCClN%2Fc2-1-3,1.0,2.0,1.0,0.0,1.0,1.0,2.0,0.0,0.70628,6.0,0.0,61.4709987640381,23.79,2.0,2.0,0.0,0.0,0.0,3.0,11.466
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%2C11H2,2.0,7.51300728407908,9.0,4.2603550295858,3.0,3.0,23.0,3.0,1.843,108.0,0.130434782608696,288.267993927002,30.71,10.0,23.0,0.0,0.0,11.0,15.8790170132325,74.0632
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,3.11111111111111,4.0,1.8,0.0,0.0,8.0,1.0,2.3296,34.0,0.125,96.0879974365234,0.0,5.0,8.0,0.0,0.0,6.0,6.125,36.533
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%2C1-3H3,1.0,9.9039780521262,8.0,5.28979591836735,4.0,4.0,21.0,9.0,2.9463,96.0,0.428571428571429,289.632992744446,46.61,9.0,21.0,0.0,0.0,6.0,19.047619047619,84.904
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%29,0.0,6.9632,11.0,3.99583766909469,5.0,5.0,19.0,5.0,3.2569,88.0,0.263157894736842,250.21799659729,95.8,12.0,19.0,2.0,1.0,10.0,14.409972299169,73.8415
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%29,2.0,5.915,8.0,3.8109640831758,4.0,4.0,15.0,3.0,3.0321,70.0,0.2,239.016994476318,45.06,9.0,15.0,1.0,0.0,6.0,13.0666666666667,60.9578
InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,0.0,3.6,5.0,2.21453287197232,1.0,1.0,11.0,1.0,2.4395,52.0,0.0909090909090909,136.108996391296,20.23,6.0,11.0,1.0,7.0,0.0,9.09090909090909,47.3498
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%2C1-2H3,3.0,6.9632,8.0,4.56599286563615,5.0,5.0,18.0,6.0,5.3687,86.0,0.333333333333333,339.502995491028,82.48,9.0,18.0,0.0,0.0,6.0,16.0555555555556,77.658
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%29,3.0,8.39273356401384,10.0,5.78566732412886,3.0,3.0,24.0,5.0,5.1289,116.0,0.208333333333333,307.185991287231,41.82,11.0,24.0,1.0,0.0,12.0,19.3263888888889,82.4758
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%29,3.0,8.02222222222222,11.0,5.0,4.0,4.0,22.0,4.0,4.1549,104.0,0.181818181818182,301.614992141724,61.69,12.0,22.0,2.0,0.0,12.0,17.3553719008264,75.9945
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%29,0.0,6.07438016528926,7.0,5.26446280991736,5.0,5.0,16.0,4.0,1.6576,76.0,0.25,222.21199798584,91.26,8.0,16.0,2.0,0.0,6.0,14.0625,67.6434
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%2C1-5H3,0.0,8.44444444444444,7.0,4.49632653061224,5.0,5.0,20.0,7.0,1.8443,94.0,0.35,258.167993545532,55.84,8.0,20.0,0.0,0.0,6.0,18.05,76.756
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%29,0.0,7.35,9.0,5.77777777777778,5.0,5.0,16.0,4.0,1.8306,72.0,0.25,206.139995574951,57.42,10.0,16.0,1.0,0.0,6.0,14.0625,64.8968
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%29,1.0,5.96982167352538,8.0,4.26666666666667,4.0,4.0,18.0,5.0,3.9902,90.0,0.277777777777778,272.56299495697,57.37,9.0,18.0,1.0,0.0,6.0,16.0555555555556,74.4552
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%2C13H2,1.0,9.08734693877551,10.0,5.01925925925926,3.0,4.0,26.0,6.0,4.02588,122.0,0.230769230769231,319.689992904663,54.5,11.0,26.0,0.0,0.0,17.0,18.7810650887574,93.528
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%29,4.0,8.5895061728395,13.0,6.0464009518144,4.0,5.0,25.0,6.0,3.0633,122.0,0.24,350.614990234375,71.48,14.0,25.0,1.0,0.0,12.0,20.3136,76.5485
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%29,2.0,5.0242214532872,7.0,3.32409972299169,2.0,2.0,13.0,2.0,3.9914,60.0,0.153846153846154,209.010994911194,32.59,8.0,13.0,1.0,1.0,6.0,11.0769230769231,56.4768
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%2C1-3H3,3.0,12.1427721594289,13.0,7.5712,6.0,6.0,30.0,9.0,4.1697,142.0,0.3,389.223989486694,69.48,14.0,30.0,0.0,0.0,12.0,25.2622222222222,100.448
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%29,0.0,6.55401662049861,9.0,3.8109640831758,3.0,3.0,15.0,4.0,1.6869,68.0,0.266666666666667,190.140995979309,61.27,10.0,15.0,2.0,2.0,6.0,13.0666666666667,59.7055
InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,0.0,9.8336483931947,9.0,8.0,8.0,8.0,18.0,12.0,6.3065,82.0,0.666666666666667,362.311002731323,171.32,10.0,18.0,0.0,0.0,0.0,19.0,95.575
InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,3.0,7.35,7.0,5.77777777777778,3.0,3.0,15.0,6.0,4.8439,70.0,0.4,288.541995048523,45.61,8.0,15.0,0.0,0.0,0.0,16.0,74.55
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,2.0,6.84,10.0,3.4425,4.0,4.0,22.0,2.0,3.9074,104.0,0.0909090909090909,295.087993621826,51.56,11.0,22.0,0.0,0.0,18.0,14.9173553719008,78.514
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%29,0.0,7.92,7.0,4.98866213151927,8.0,4.0,23.0,6.0,3.9008,116.0,0.260869565217391,328.220994949341,163.42,8.0,23.0,0.0,0.0,6.0,21.0434782608696,88.2544
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%2C1-2H3,2.0,9.0,14.0,5.09342560553633,3.0,3.0,28.0,7.0,6.1133,136.0,0.25,371.133990287781,35.53,15.0,28.0,0.0,3.0,12.0,20.7270408163265,103.304
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%2C1-3H3,1.0,7.05078125,10.0,4.73338203067933,3.0,4.0,22.0,6.0,3.3415,108.0,0.272727272727273,285.648993492126,50.94,11.0,22.0,1.0,3.0,11.0,17.3553719008264,84.1998
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%2C6H2,2.0,5.78,8.0,2.88,4.0,5.0,21.0,3.0,2.4847,102.0,0.142857142857143,289.056993484497,49.17,9.0,21.0,0.0,0.0,11.0,13.9591836734694,70.066
InChI%3D1S%2FC18H16N2O8S2.2Na%2Fc1-10-7-14%2816%2828-2%299-17%2810%2930%2825%2C26%2927%2919-20-18-13-5-4-12%2829%2822%2C23%2924%298-11%2813%293-6-15%2818%2921%3B%3B%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29%3B%3B%2Fq%3B2%2A%2B1%2Fp-2,0.0,9.46938775510204,13.0,5.68879333512497,8.0,10.0,32.0,5.0,3.3855,162.0,0.15625,436.337993621826,181.85,14.0,32.0,3.0,0.0,12.0,24.638671875,104.3885
InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,0.0,6.25,8.0,4.0,6.0,4.0,17.0,5.0,3.9731,82.0,0.294117647058824,265.141997337341,115.41,9.0,17.0,0.0,0.0,6.0,15.0588235294118,69.158
InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0,6.47750865051903,7.0,3.59183673469388,3.0,3.0,14.0,5.0,3.5141,62.0,0.357142857142857,194.193997383118,45.61,8.0,14.0,0.0,3.0,0.0,12.0714285714286,62.781
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,3.0,1.33333333333333,1.0,0.0,0.0,0.0,3.0,0.0,2.1425,12.0,0.0,162.820997238159,0.0,2.0,3.0,0.0,0.0,0.0,4.0,24.421
InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,4.0,3.1640625,4.0,2.5,1.0,1.0,11.0,1.0,3.5617,54.0,0.0909090909090909,227.884994506836,12.89,5.0,11.0,0.0,0.0,6.0,9.09090909090909,48.484
InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,0.0,11.552,13.0,9.58579881656805,11.0,11.0,20.0,10.0,3.0792,90.0,0.5,336.334999084473,159.7,14.0,20.0,0.0,0.0,0.0,21.0,89.327
InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,0.0,4.13265306122449,5.0,2.21453287197232,3.0,3.0,11.0,2.0,1.1788,50.0,0.181818181818182,144.08499622345,46.53,6.0,11.0,1.0,0.0,6.0,9.09090909090909,39.4463
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,3.0,1.33333333333333,1.0,0.0,0.0,0.0,3.0,0.0,1.9864,12.0,0.0,118.369997024536,0.0,2.0,3.0,0.0,0.0,0.0,4.0,21.347
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%29,0.0,6.18549346016647,9.0,4.23140495867769,6.0,6.0,20.0,3.0,2.5572,98.0,0.15,264.224996566772,106.35,10.0,20.0,1.0,0.0,12.0,15.39,73.2131
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%2C1-4H3,5.0,9.27392257121987,7.0,5.48960302457467,5.0,5.0,25.0,8.0,5.2429,124.0,0.32,385.293992996216,97.63,8.0,25.0,0.0,2.0,6.0,23.04,88.429
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,6.0,3.39506172839506,4.0,1.5625,0.0,0.0,12.0,0.0,3.6444,60.0,0.0,284.783992767334,0.0,5.0,12.0,0.0,0.0,0.0,10.0833333333333,57.846
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%29,1.0,7.92,12.0,4.15879017013232,5.0,5.0,25.0,3.0,5.123,120.0,0.12,331.718994140625,78.2,13.0,25.0,1.0,3.0,6.0,17.8112,93.198
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%29,0.0,8.32,8.0,6.1875,7.0,7.0,13.0,4.0,0.40278,56.0,0.307692307692308,188.101996421814,110.56,9.0,13.0,2.0,0.0,0.0,14.0,50.7256
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%2C1-2H3,0.0,5.32544378698225,9.0,3.0625,2.0,2.0,18.0,2.0,3.4237,88.0,0.111111111111111,212.162994384766,40.46,10.0,18.0,2.0,0.0,12.0,13.4320987654321,68.3416
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%29,1.0,5.915,7.0,5.04,3.0,3.0,15.0,2.0,1.0094,70.0,0.133333333333333,213.586996078491,69.19,8.0,15.0,2.0,0.0,6.0,13.0666666666667,59.3464
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%2C1-2H3,2.0,9.87128177393186,14.0,5.3890306122449,4.0,4.0,30.0,7.0,6.49018,146.0,0.233333333333333,486.053990364075,59.32,15.0,30.0,0.0,3.0,12.0,22.68,114.102
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%2C1-2H3,3.0,9.08734693877551,8.0,5.25,6.0,2.0,24.0,8.0,4.7768,118.0,0.333333333333333,333.160991668701,120.9,9.0,24.0,0.0,2.0,6.0,22.0416666666667,86.2954
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%2C1-2H3,0.0,6.18549346016647,8.0,3.02958579881657,7.0,7.0,20.0,5.0,3.0791,98.0,0.25,305.231998443604,123.04,9.0,20.0,0.0,0.0,6.0,15.39,75.7092
InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,0.0,2.52,4.0,1.8,2.0,2.0,8.0,0.0,0.9744,36.0,0.0,102.071997642517,46.25,5.0,8.0,1.0,0.0,6.0,6.125,32.5192
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%2C1H3,1.0,5.76,8.0,2.87970615243343,3.0,5.0,18.0,4.0,2.2795,86.0,0.222222222222222,261.644995689392,76.54,9.0,18.0,0.0,0.0,10.0,13.4320987654321,67.728
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%2C1-3H3,0.0,7.31985731272295,7.0,3.62130177514793,6.0,6.0,21.0,5.0,1.5879,100.0,0.238095238095238,260.163993835449,59.08,8.0,21.0,0.0,0.0,6.0,16.3718820861678,71.1122
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%29,2.0,6.18549346016647,9.0,3.36596055514974,3.0,3.0,20.0,2.0,5.2574,98.0,0.1,285.064992904663,52.82,10.0,20.0,2.0,6.0,6.0,15.39,79.0426
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,0.0,2.72222222222222,4.0,1.70414201183432,1.0,1.0,9.0,0.0,2.009,42.0,0.0,112.086997032166,20.23,5.0,9.0,1.0,0.0,6.0,7.11111111111111,37.5808
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0,4.296875,5.0,3.515625,4.0,4.0,12.0,2.0,1.047,56.0,0.166666666666667,160.083995819092,44.76,6.0,12.0,0.0,0.0,0.0,10.0833333333333,41.265
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%29,1.0,5.77777777777778,8.0,3.96,4.0,4.0,14.0,4.0,2.4742,64.0,0.285714285714286,248.014995574951,41.57,9.0,14.0,1.0,0.0,6.0,12.0714285714286,57.9327
InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,0.0,4.3491124260355,7.0,2.20415224913495,3.0,3.0,18.0,0.0,2.5524,88.0,0.0,198.163995742798,64.93,8.0,18.0,0.0,0.0,16.0,11.1111111111111,68.0738
InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.0,2.08264462809917,3.0,1.8,0.0,0.0,8.0,0.0,1.2055,38.0,0.0,98.0839977264404,0.0,4.0,8.0,0.0,1.0,0.0,6.125,35.0522
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,4.0,2.22222222222222,2.0,3.0,0.0,0.0,5.0,1.0,2.5938,22.0,0.2,165.833995819092,0.0,3.0,5.0,0.0,0.0,0.0,6.0,30.988
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%2C1-2H3,2.0,9.87128177393186,14.0,5.3890306122449,4.0,4.0,30.0,7.0,6.17798,146.0,0.233333333333333,397.151989936829,59.32,15.0,30.0,0.0,3.0,12.0,22.68,107.954
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%2C1-3H3,1.0,6.84,8.0,4.49632653061224,4.0,5.0,21.0,5.0,2.9161,102.0,0.238095238095238,277.625993728638,60.17,9.0,21.0,1.0,3.0,11.0,16.3718820861678,76.6008
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,5.76,6.0,5.53086419753086,5.0,5.0,9.0,3.0,1.2432,38.0,0.333333333333333,152.13399887085,79.48,7.0,9.0,1.0,0.0,0.0,10.0,43.6968
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%2C1-2H3,0.0,6.63520408163265,9.0,3.55555555555556,7.0,8.0,20.0,5.0,2.6501,96.0,0.25,305.235999107361,133.44,10.0,20.0,0.0,0.0,11.0,15.39,79.918
InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,0.0,7.3125,6.0,7.04,3.0,3.0,13.0,7.0,3.4735,58.0,0.538461538461538,194.193997383118,45.61,7.0,13.0,0.0,4.0,0.0,14.0,64.777
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%2C1-3H3,5.0,9.0,7.0,5.09342560553633,5.0,5.0,27.0,7.0,3.9521,134.0,0.259259259259259,379.24499130249,76.85,8.0,27.0,0.0,2.0,6.0,22.2908093278464,85.1307
InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,0.0,5.36507936507936,5.0,3.5,6.0,0.0,15.0,3.0,2.9808,72.0,0.2,210.080995559692,137.46,6.0,15.0,0.0,0.0,6.0,13.0666666666667,52.908
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,2.0,4.79289940828402,5.0,4.44444444444444,4.0,4.0,10.0,4.0,2.6804,46.0,0.4,213.919996261597,54.57,6.0,10.0,0.0,0.0,0.0,11.0,42.4985
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%29,6.0,12.6975308641975,15.0,10.0017236426314,4.0,4.0,37.0,8.0,6.14620000000001,182.0,0.216216216216216,470.290987014771,48.78,16.0,37.0,2.0,2.0,12.0,29.554419284149,120.2498
InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,0.0833333333333333,0.0,0.00694444444444444,4.0,0.0,6.0,0.0,3.4448,36.0,0.0,123.896003723145,54.36,1.0,6.0,0.0,0.0,0.0,1.0,27.68
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,2.0,4.0,3.0,4.0,0.0,0.0,4.0,1.0,1.9777,14.0,0.25,106.938997268677,0.0,4.0,4.0,0.0,0.0,0.0,5.0,25.713
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%29,0.0,21.9657142857143,22.0,11.4667709912465,15.0,15.0,70.0,8.0,5.9714,350.0,0.114285714285714,826.531978607178,182.42,23.0,70.0,3.0,4.0,0.0,51.84,236.2074
InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,0.0,5.55765595463138,5.0,3.25,6.0,0.0,16.0,3.0,3.2892,78.0,0.1875,222.091995239258,137.46,6.0,16.0,0.0,0.0,6.0,14.0625,57.645
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%2C1-4H3,0.0,10.7142857142857,12.0,6.57439446366782,5.0,5.0,22.0,9.0,3.8751,100.0,0.409090909090909,298.257994651794,81.03,13.0,22.0,0.0,3.0,0.0,20.0454545454545,92.408
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%2C1-7H3,0.0,11.522633744856,14.0,13.1944444444444,3.0,3.0,21.0,11.0,5.062,96.0,0.523809523809524,276.205992698669,35.53,15.0,21.0,0.0,4.0,0.0,22.0,92.845
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%29,1.0,5.0242214532872,7.0,3.7037037037037,3.0,3.0,13.0,3.0,2.4335,60.0,0.230769230769231,187.564995765686,32.34,8.0,13.0,1.0,0.0,6.0,11.0769230769231,54.1577
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,2.0,1.0,0.0,0.0,0.0,2.0,0.0,1.4215,6.0,0.0,82.9169979095459,0.0,2.0,2.0,0.0,0.0,0.0,3.0,16.573
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%2C1-2H3,4.0,7.1358024691358,8.0,4.23140495867769,4.0,4.0,19.0,5.0,5.6015,92.0,0.263157894736842,356.89199256897,54.57,9.0,19.0,0.0,0.0,6.0,17.0526315789474,78.0115
InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,0.0,2.72222222222222,3.0,1.46938775510204,1.0,1.0,9.0,0.0,2.009,42.0,0.0,112.086997032166,20.23,4.0,9.0,1.0,0.0,6.0,7.11111111111111,37.5808
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%2C1-5H3,2.0,6.85714285714286,9.0,4.30839002267574,3.0,5.0,23.0,4.0,4.217,116.0,0.173913043478261,327.081992149353,57.26,10.0,23.0,0.0,0.0,11.0,18.3402646502836,86.584
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%2C22H2,8.0,7.78799351000541,10.0,4.54320987654321,4.0,5.0,27.0,4.0,5.14488,140.0,0.148148148148148,433.119990348816,103.91,11.0,27.0,0.0,0.0,11.0,22.2908093278464,80.3119
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%29,9.0,11.6201582673886,16.0,8.62809917355372,6.0,6.0,33.0,8.0,5.9721,164.0,0.242424242424242,483.633985519409,83.64,17.0,33.0,2.0,0.0,12.0,28.2387511478421,94.3106
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%29,0.0,20.3136,21.0,24.0,6.0,6.0,24.0,20.0,1.1972,98.0,0.833333333333333,314.246994018555,140.41,22.0,24.0,4.0,8.0,0.0,25.0,109.031
InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,0.0,3.11111111111111,3.0,2.22222222222222,2.0,2.0,8.0,0.0,0.9525,34.0,0.0,102.071997642517,32.59,4.0,8.0,1.0,2.0,0.0,6.125,30.59
InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,3.0,5.55765595463138,7.0,3.49519890260631,5.0,5.0,16.0,4.0,4.5885,78.0,0.25,315.480996131897,82.48,8.0,16.0,0.0,0.0,6.0,14.0625,68.424
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%2C1-2H3,4.0,7.08692476260044,9.0,4.34567901234568,5.0,7.0,24.0,4.0,3.4966,122.0,0.166666666666667,377.114993095398,94.37,10.0,24.0,1.0,0.0,11.0,19.3263888888889,82.3447
InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,0.0,2.75,4.0,1.70132325141777,4.0,4.0,12.0,0.0,2.2426,64.0,0.0,200.195999145508,85.04,5.0,12.0,0.0,0.0,0.0,10.0833333333333,46.036
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%29,1.0,5.77777777777778,7.0,4.88888888888889,3.0,3.0,14.0,3.0,3.3105,64.0,0.214285714285714,201.567995071411,41.82,8.0,14.0,1.0,0.0,6.0,12.0714285714286,57.3968
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%2C1-2H3,1.0,7.35,9.0,4.81663516068053,3.0,3.0,16.0,6.0,4.035,72.0,0.375,241.657996177673,45.61,10.0,16.0,0.0,0.0,6.0,14.0625,71.064
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%2C1-2H3,0.0,9.8496,11.0,6.12,6.0,6.0,20.0,9.0,1.5832,90.0,0.45,264.147993087769,78.9,12.0,20.0,0.0,0.0,6.0,18.05,69.314
InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,0.0,5.36507936507936,5.0,3.5,9.0,3.0,15.0,3.0,-0.2631,72.0,0.2,216.068996429443,147.18,6.0,15.0,0.0,0.0,0.0,13.0666666666667,40.9446
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%29,0.0,3.86776859504132,6.0,1.76,2.0,3.0,16.0,1.0,2.6864,76.0,0.0625,194.197998046875,69.81,7.0,16.0,1.0,0.0,15.0,9.2421875,57.2017
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0,7.3125,7.0,5.48096885813149,7.0,7.0,13.0,5.0,0.3115,58.0,0.384615384615385,206.161997795105,99.79,8.0,13.0,1.0,0.0,0.0,14.0,56.7168
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%29,0.0,10.7142857142857,12.0,7.90842872008325,10.0,10.0,22.0,6.0,2.642,100.0,0.272727272727273,328.28999710083,185.96,13.0,22.0,4.0,0.0,6.0,20.0454545454545,92.7496
InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,0.0,0.0,0.0,1.0,1.0,1.0,0.0,-0.1849,2.0,0.0,28.0099992752075,17.07,1.0,1.0,0.0,0.0,0.0,2.0,7.121
InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,0.0,6.55401662049861,7.0,7.875,5.0,5.0,14.0,8.0,5.1569,66.0,0.571428571428571,267.272001266479,110.96,8.0,14.0,0.0,0.0,0.0,15.0,77.565
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%2C1-2H3,0.0,13.2231404958678,15.0,8.71005917159763,6.0,2.0,26.0,12.0,5.9339,118.0,0.461538461538462,340.205991744995,117.94,16.0,26.0,0.0,6.0,6.0,24.0384615384615,101.615
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%2C1-3H3,1.0,8.79084287200832,10.0,3.51734072022161,10.0,10.0,37.0,1.0,-2.1639,198.0,0.027027027027027,471.699988365173,203.05,11.0,37.0,7.0,0.0,6.0,27.0460189919649,117.7689