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

SMILES,HeteroCycles,RotatableBonds,GraphShapeCoefficient,FractionRotatableBonds,LogP,HBD1,TopologicalDiameter,KierShape1,KierShape2,PolarSurfaceArea,MolecularWeight,KierShape3,MolarRefractivity
InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,0.0,2.0,5.0,0.153846153846154,3.5156,1.0,6.0,11.0769230769231,4.48148148148148,26.02,158.138996124268,2.47933884297521,59.0324
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,0.0,4.0,0.0,2.8398,0.0,5.0,6.69421487603306,2.93877551020408,0.0,120.109996795654,1.38271604938272,43.948
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,0.0,3.0,9.0,0.142857142857143,5.5995,1.0,10.0,16.3718820861678,6.01171875,20.23,361.417990684509,3.27662105889352,86.1928
InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0,6.0,7.0,0.75,3.7418,0.0,8.0,9.0,8.0,0.0,175.991996765137,8.0,47.17
InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,0.0,2.0,5.0,0.166666666666667,1.6361,1.0,6.0,10.0833333333333,4.296875,83.12,162.079996109009,2.49307479224377,42.3163
InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,1.0,2.0,7.0,0.111111111111111,1.2522,2.0,8.0,13.4320987654321,5.32544378698225,82.25,220.142994880676,2.29072315558802,58.317
InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,0.0,2.0,5.0,0.2,2.1207,1.0,6.0,8.1,4.0,20.23,124.097996711731,2.28571428571429,42.0078
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,0.0,3.0,6.0,0.25,1.6034,1.0,7.0,10.0833333333333,4.88888888888889,46.53,156.095995903015,2.77777777777778,44.6633
InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,0.0,0.0,3.0,0.0,1.3114,1.0,4.0,5.14285714285714,2.34375,20.23,88.0649976730347,1.5,29.0918
InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,0.0,1.0,5.0,0.111111111111111,2.1525,0.0,6.0,7.11111111111111,3.2396694214876,17.07,135.52899646759,2.0,36.8395
InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,3.0,8.0,0.2,4.486,0.0,9.0,10.5155555555556,5.77777777777778,50.6,208.265998840332,3.59183673469388,64.598
InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,1.0,0.0,3.0,0.0,1.39,0.0,4.0,5.14285714285714,2.34375,12.89,86.072998046875,1.5,28.974
InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,1.0,0.0,3.0,0.0,1.1645,0.0,4.0,6.125,2.52,3.88,121.525997161865,1.48760330578512,34.762
InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,0.0,3.0,6.0,0.3,1.0577,1.0,7.0,8.1,4.7603305785124,29.46,128.085996627808,3.11111111111111,39.0228
InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,0.0,21.0,15.0,0.84,4.5944,0.0,16.0,26.0,19.7530864197531,82.26,359.164992332458,18.1728395061728,102.6435
InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.0,3.0,6.0,0.25,1.5163,0.0,7.0,10.0833333333333,4.88888888888889,35.53,156.095995903015,2.49307479224377,44.9335
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,1.0,2.0,0.142857142857143,3.7268,0.0,3.0,8.0,1.75,0.0,236.739994049072,2.22222222222222,40.58
InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,0.0,2.0,3.0,0.222222222222222,1.6577,1.0,4.0,10.0,2.56,20.23,152.045994758606,1.99111111111111,27.2488
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.0,2.0,5.0,0.125,4.2956,1.0,6.0,14.0625,4.3491124260355,20.23,196.163994789124,3.25,70.2438
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,0.0,3.0,0.0,1.0978,2.0,4.0,6.125,2.52,40.46,104.063997268677,1.48760330578512,29.7716
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0,1.0,4.0,0.0909090909090909,2.8768,2.0,5.0,9.09090909090909,3.6,44.08,184.988995552063,1.97530864197531,45.9195
InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,2.0,2.0,11.0,0.0714285714285714,2.9014,2.0,12.0,18.3673469387755,7.55264723378941,100.88,324.202991485596,3.45303210463734,91.1036
InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.0,0.0,2.0,0.0,0.74878,0.0,3.0,4.0,3.0,23.79,73.4819984436035,4.0,16.333
InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,1.0,2.0,5.0,0.166666666666667,-2.1914,0.0,6.0,10.0833333333333,4.296875,93.15,162.079996109009,2.77777777777778,34.271
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,1.0,6.0,0.0714285714285714,3.0592,1.0,7.0,9.55102040816327,4.48148148148148,20.23,160.130995750427,2.26843100189036,53.5428
InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,0.0,12.0,9.0,0.705882352941177,0.299300000000001,1.0,10.0,18.0,12.0554016620499,41.36,234.145994186401,9.6,72.8347
InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.0,2.0,6.0,0.181818181818182,2.6225,0.0,7.0,9.09090909090909,4.13265306122449,17.07,136.108996391296,2.5,45.9185
InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.0,3.0,4.0,0.428571428571429,1.8675,0.0,5.0,8.0,3.9375,17.07,100.0759973526,2.8125,34.683
InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,0.0,9.0,12.0,0.473684210526316,5.0338,1.0,13.0,17.0526315789474,10.7479338842975,41.82,238.180994033813,8.0,80.7108
InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0,2.0,3.0,0.5,2.1814,0.0,4.0,5.0,4.0,0.0,127.947998046875,4.0,28.702
InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.0,7.0,8.0,0.7,2.2959,0.0,9.0,11.0,8.1,26.3,140.096996307373,7.90123456790123,45.298
InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,0.0,1.0,5.0,0.0833333333333333,0.1977,2.0,6.0,10.0833333333333,3.04709141274238,55.28,148.123996734619,2.77777777777778,54.4862
InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.0,2.0,9.0,0.125,3.7571,0.0,10.0,11.484375,5.36507936507936,9.23,198.126994132996,3.5,52.874
InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.0,3.0,4.0,0.6,1.3755,0.0,5.0,6.0,5.0,17.07,76.0539979934692,5.33333333333333,25.589
InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.0,3.0,6.0,0.230769230769231,2.0989,1.0,7.0,11.0769230769231,5.0242214532872,81.07,172.098996162415,3.0,50.8454
InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0,7.0,8.0,0.777777777777778,3.2728,0.0,9.0,10.0,9.0,50.6,160.22200012207,9.14285714285714,55.232
InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.0,1.0,2.0,0.333333333333333,1.7913,0.0,3.0,4.0,3.0,0.0,115.93699836731,4.0,24.085
InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,0.0,0.0,2.0,0.0,2.3406,0.0,3.0,4.16666666666667,2.22222222222222,0.0,72.0659980773926,1.33333333333333,27.702
InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.0,0.0,2.0,0.0,0.91998,0.0,3.0,4.0,3.0,23.79,50.0399990081787,4.0,15.904
InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,1.0,0.0,3.0,0.0,1.4406,1.0,4.0,6.125,2.52,33.12,125.513997077942,1.48760330578512,30.9118
InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.0,4.0,6.0,0.285714285714286,2.477,0.0,7.0,12.0714285714286,5.77777777777778,20.31,174.13799571991,3.27272727272727,58.4305
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,1.0,2.0,0.2,1.4313,0.0,3.0,6.0,1.63265306122449,9.23,76.0539979934692,5.33333333333333,26.762
InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,0.0,2.0,9.0,0.125,3.8076,1.0,10.0,11.484375,5.915,44.95,188.144995689392,3.8109640831758,58.7248
InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,0.0,2.0,3.0,0.4,2.0202,0.0,4.0,6.0,3.2,0.0,118.949996948242,3.0,30.58
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%2C1-4H3,0.0,11.0,8.0,0.611111111111111,2.7724,0.0,9.0,19.0,9.8336483931947,138.26,311.21199798584,7.3728,77.791
InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,0.0,0.0,3.0,0.0,2.8326,0.0,4.0,5.625,1.77777777777778,0.0,120.109996795654,0.777777777777778,41.662
InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,0.0,5.0,8.0,0.555555555555556,2.37416,0.0,9.0,10.0,9.0,47.58,124.101997375488,9.14285714285714,38.928
InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,0.0,1.0,5.0,0.0909090909090909,3.196,0.0,6.0,9.09090909090909,3.6,17.07,182.992995262146,2.21453287197232,46.4665
InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.0,3.0,4.0,0.5,1.7656,0.0,5.0,7.0,4.16666666666667,17.07,88.0649976730347,6.0,30.206
InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0,2.0,7.0,0.142857142857143,3.4302,1.0,8.0,9.55102040816327,5.0242214532872,12.03,158.138996124268,3.0,56.1667
InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,0.0,0.0,4.0,0.0,2.3174,1.0,5.0,8.1,2.93877551020408,20.23,124.097996711731,1.75,42.3178
InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,9.0,8.0,0.692307692307692,4.4208,0.0,9.0,14.0,8.32,110.96,255.261001586914,7.04,73.22
InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1,0.0,1.0,6.0,0.0714285714285714,2.7051,1.0,7.0,9.55102040816327,4.48148148148148,20.23,160.130995750427,2.26843100189036,53.6578
InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,0.0,3.0,5.0,0.333333333333333,-1.2291,1.0,6.0,10.0,7.11111111111111,4.44,122.105997085571,5.53086419753086,44.1967
InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.0,3.0,4.0,0.6,-1.438,2.0,5.0,6.0,5.0,36.84,78.0499982833862,5.33333333333333,26.5532
InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,0.0,1.0,4.0,0.2,2.1386,0.0,5.0,6.0,5.0,0.0,72.0659980773926,5.33333333333333,29.628
InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,0.0,3.0,4.0,0.333333333333333,3.9648,0.0,5.0,10.0,2.93877551020408,50.6,160.22200012207,9.14285714285714,54.688
InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,0.0,3.0,9.0,0.166666666666667,4.5982,0.0,10.0,13.4320987654321,6.25,26.3,259.046993255615,3.72889417360285,68.3655
InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,0.0,3.0,7.0,0.272727272727273,2.6114,1.0,8.0,9.09090909090909,4.79289940828402,26.02,134.116996765137,3.26530612244898,49.4664
InChI%3D1S%2FC14H18O4%2Fc1-3-17-13%2815%2912%2814%2816%2918-4-2%2910-11-8-6-5-7-9-11%2Fh5-9%2C12H%2C3-4%2C10H2%2C1-2H3,0.0,8.0,8.0,0.444444444444444,1.9715,0.0,9.0,16.0555555555556,8.99173553719008,52.6,232.149993896484,5.68047337278106,66.902
InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,0.0,13.0,14.0,0.764705882352941,3.2334,0.0,15.0,18.0,13.4320987654321,52.6,232.149993896484,13.2871972318339,70.202
InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.0,3.0,5.0,0.375,2.3218,0.0,6.0,9.0,4.83950617283951,17.07,112.086997032166,8.0,39.346
InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,0.0,5.0,6.0,0.714285714285714,3.3517,0.0,7.0,8.0,7.0,0.0,163.980997085571,7.2,42.553
InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,0.0,8.0,12.0,0.5,4.6853,1.0,13.0,14.0625,9.07407407407407,20.23,196.163994789124,7.05817174515235,69.8038
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,1.0,5.0,0.0909090909090909,2.0001,2.0,6.0,9.09090909090909,4.13265306122449,52.82,142.09299659729,2.84444444444444,43.5046
InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,2.0,3.0,0.4,1.2314,0.0,4.0,6.0,3.2,17.07,76.0539979934692,5.33333333333333,25.519
InChI%3D1S%2FC17H19NO3%2Fc19-17%2818-10-4-1-5-11-18%297-3-2-6-14-8-9-15-16%2812-14%2921-13-20-15%2Fh2-3%2C6-9%2C12H%2C1%2C4-5%2C10-11%2C13H2%2Fb6-2-%2C7-3-,2.0,4.0,12.0,0.173913043478261,2.9351,0.0,13.0,15.8790170132325,8.02222222222222,38.77,266.190993309021,4.48753462603878,78.9502
InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,0.0,3.0,6.0,0.230769230769231,1.2219,1.0,7.0,11.0769230769231,5.0242214532872,55.76,172.094995498657,2.47933884297521,46.5983
InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,1.0,1.0,4.0,0.1,1.2186,1.0,5.0,8.1,3.40828402366864,78.94,136.065997123718,1.99111111111111,34.7238
InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,0.0,3.0,8.0,0.1875,2.8478,1.0,9.0,11.484375,5.915,35.25,186.148995399475,3.8109640831758,61.6284
InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,0.0,10.0,11.0,0.833333333333333,2.7104,1.0,12.0,13.0,12.0,16.61,158.138996124268,12.0,62.0774
InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0,4.0,7.0,0.363636363636364,1.6742,1.0,8.0,12.0,5.61224489795918,79.48,176.15599822998,6.25,53.1588
InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.0,5.0,6.0,0.625,2.5458,0.0,7.0,9.0,6.125,17.07,112.086997032166,8.0,39.44
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,1.0,0.0,1.0,0.0,0.7968,0.0,2.0,3.2,1.44,9.23,64.0429983139038,0.64,20.053
InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.0,9.0,10.0,0.818181818181818,4.053,0.0,11.0,12.0,11.0,50.6,184.243999481201,11.1111111111111,64.466
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.0,3.0,6.0,0.428571428571429,1.59396,0.0,7.0,8.0,7.0,47.58,100.079998016357,7.2,29.694
InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,1.0,0.0,3.0,0.0,2.6972,1.0,4.0,6.125,2.08264462809917,28.68,303.758996963501,1.25,41.6877
InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,0.0,2.0,9.0,0.125,2.8901,2.0,10.0,11.484375,5.36507936507936,49.69,192.128994941711,3.5,56.2876
InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,0.0,1.0,4.0,0.111111111111111,1.2047,1.0,5.0,7.11111111111111,3.2396694214876,37.3,116.074996948242,1.70414201183432,33.4943
InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.0,1.0,4.0,0.1,1.9672,1.0,5.0,8.1,3.40828402366864,37.3,195.978996276855,1.99111111111111,41.1943
InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,0.0,3.0,5.0,0.333333333333333,1.8068,1.0,6.0,10.0,4.0,20.23,124.097996711731,5.53086419753086,43.5288
InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,0.0,0.0,4.0,0.0,1.7006,1.0,5.0,6.125,2.52,20.23,100.0759973526,1.8,32.8438
InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,0.0,1.0,4.0,0.111111111111111,1.8075,0.0,5.0,7.11111111111111,3.2396694214876,17.07,112.086997032166,1.70414201183432,36.5665
InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,0.0,2.0,6.0,0.181818181818182,2.1266,0.0,7.0,9.09090909090909,4.13265306122449,26.3,163.538995742798,2.5,42.7915
InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,1.0,4.0,6.0,0.333333333333333,1.2847,0.0,7.0,10.0833333333333,4.88888888888889,35.53,156.095995903015,3.515625,44.747
InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,0.0,2.0,5.0,0.142857142857143,2.8424,1.0,6.0,12.0714285714286,4.24489795918367,66.05,203.074994087219,2.99432892249527,41.9308
InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,0.0,1.0,4.0,0.1,0.1939,0.0,5.0,8.1,3.40828402366864,63.19,132.073996543884,1.99111111111111,31.5915
InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,0.0,2.0,3.0,0.4,1.1371,1.0,4.0,6.0,3.2,20.23,211.839997291565,3.0,33.5948
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,1.0,2.0,0.166666666666667,3.1603,0.0,3.0,7.0,1.85185185185185,0.0,201.286994934082,2.66666666666667,35.784
InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,0.0,1.0,5.0,0.111111111111111,1.9546,1.0,6.0,7.11111111111111,3.2396694214876,20.23,112.086997032166,2.0,37.4848
InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,0.0,0.0,4.0,0.0,2.5454,1.0,5.0,7.63888888888889,3.1640625,20.23,136.108996391296,1.45124716553288,45.6128
InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.0,1.0,3.0,0.25,1.08608,0.0,4.0,5.0,4.0,23.79,62.0509986877441,4.0,20.427
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,0.0,1.0,5.0,0.0833333333333333,2.57708,0.0,6.0,10.0833333333333,3.80622837370242,23.79,167.088994979858,2.77777777777778,36.159
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,2.0,5.0,0.153846153846154,2.8578,0.0,6.0,11.0769230769231,4.48148148148148,91.64,176.086996078491,2.72108843537415,48.823
InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,0.0,1.0,4.0,0.1,2.3325,2.0,5.0,8.1,3.40828402366864,44.08,193.986996650696,2.28571428571429,43.5995
InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,0.0,3.0,6.0,0.214285714285714,2.558,0.0,7.0,12.0714285714286,5.18559556786704,72.12,209.543994903564,2.99432892249527,51.6135
InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,1.0,6.0,10.0,0.428571428571429,-1.8278,4.0,11.0,12.0714285714286,7.3125,64.16,176.137996673584,4.88888888888889,59.378
InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.0,9.0,10.0,0.692307692307692,1.673,0.0,11.0,14.0,9.55102040816327,52.6,184.105995178223,9.37278106508876,51.734
InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,0.0,0.0,4.0,0.0,2.699,1.0,5.0,7.11111111111111,2.72222222222222,20.23,158.970995903015,1.70414201183432,38.1268
InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,0.0,0.0,3.0,0.0,1.1673,1.0,4.0,4.83950617283951,1.49112426035503,20.23,100.0759973526,0.622837370242215,31.4548
InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.0,4.0,4.0,0.444444444444444,-0.3196,2.0,5.0,10.0,4.7603305785124,24.67,126.093997001648,3.70247933884298,45.3215
InChI%3D1S%2FC17H13N%2Fc1-3-8-14%289-4-1%2916-12-7-13-17%2818-16%2915-10-5-2-6-11-15%2Fh1-13H,1.0,2.0,9.0,0.1,4.4156,0.0,10.0,13.005,6.43786982248521,12.89,218.193994522095,3.32179930795848,75.109
InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0,9.0,8.0,0.692307692307692,3.6538,0.0,9.0,14.0,8.32,95.94,239.192999839783,7.04,66.3155
InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,0.0,1.0,2.0,0.2,0.2728,1.0,3.0,6.0,2.22222222222222,27.64,74.0619983673096,3.0,29.3221
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%2C1-2H3,0.0,10.0,12.0,0.5,3.6004,0.0,13.0,18.05,10.6875,52.6,256.171993255615,6.54934601664685,76.823
InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0,1.0,4.0,0.111111111111111,2.81,0.0,5.0,7.11111111111111,3.2396694214876,0.0,108.098997116089,2.0,40.531
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,0.0,4.0,0.0,4.6592,1.0,5.0,10.0833333333333,3.39506172839506,20.23,265.329993247986,1.5625,53.1568
InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,0.0,3.0,4.0,0.5,-0.2402,1.0,5.0,7.0,4.16666666666667,4.44,109.5149974823,6.0,35.1487
InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,0.0,5.0,8.0,0.294117647058824,1.6912,0.0,9.0,15.0588235294118,6.80529300567108,98.42,230.110994338989,3.72889417360285,57.943
InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,1.0,0.0,3.0,0.0,1.5497,1.0,4.0,6.125,2.52,33.12,169.964997291565,1.48760330578512,33.6018
InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.0,2.0,3.0,0.5,0.9854,0.0,4.0,5.0,4.0,17.07,64.0429983139038,4.0,20.972
InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,1.0,0.0,5.0,0.0,3.2384,1.0,6.0,7.63888888888889,2.80276816608997,79.93,197.670999526978,1.45124716553288,51.882
InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,0.0,0.0,4.0,0.0,3.8824,1.0,5.0,9.09090909090909,3.1640625,26.02,227.884994506836,1.6,50.8944
InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1,0.0,2.0,6.0,0.111111111111111,3.8464,0.0,7.0,13.4320987654321,5.32544378698225,114.7,228.11899471283,2.56,61.7245
InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,0.0,0.0,3.0,0.0,1.1971,1.0,4.0,6.50887573964497,1.83673469387755,27.64,134.116996765137,0.877914951989026,45.9251
InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,2.0,9.0,0.0833333333333333,3.8715,0.0,10.0,16.84375,5.81717451523546,40.13,272.217992782593,2.60631001371742,87.5935
InChI%3D1S%2FC15H12O%2Fc1-2-15%2816%2C13-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh1%2C3-12%2C16H,0.0,2.0,7.0,0.117647058823529,2.5557,1.0,8.0,12.4567474048443,5.55765595463138,20.23,196.163994789124,2.65140478668054,64.7158
InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,1.0,0.0,3.0,0.0,1.4406,1.0,4.0,6.125,2.52,33.12,125.513997077942,1.8,30.9118
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%2C1-5H3,1.0,7.0,8.0,0.368421052631579,4.2353,0.0,9.0,17.0526315789474,7.69526627218935,95.37,283.183997154236,5.47919143876338,79.249
InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,0.0,0.0,4.0,0.0,2.3034,0.0,5.0,6.125,2.52,0.0,96.0879974365234,1.8,35.916
InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,1.0,1.0,4.0,0.125,0.8941,0.0,5.0,6.125,3.11111111111111,29.96,102.071997642517,1.8,29.6245
InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,0.0,5.0,6.0,0.625,1.5872,1.0,7.0,9.0,6.125,27.64,110.094997406006,8.0,43.2431
InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,1.0,9.0,0.0416666666666667,4.0156,0.0,10.0,16.84375,5.81717451523546,40.13,272.217992782593,2.60631001371742,87.6635
InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,1.0,5.0,8.0,0.416666666666667,2.6624,0.0,9.0,10.0833333333333,5.61224489795918,26.3,152.107995986938,4.0,47.873
InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,0.0,2.0,6.0,0.166666666666667,3.6271,0.0,7.0,10.0833333333333,3.80622837370242,0.0,144.131996154785,2.77777777777778,55.233
InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,4.0,7.0,0.307692307692308,2.3453,0.0,8.0,11.0769230769231,5.671875,20.31,162.126996040344,3.0,55.3905
InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,0.0,5.0,0.0,2.78888,1.0,6.0,9.09090909090909,3.6,44.02,273.890995979309,1.97530864197531,48.2218
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,0.0,1.0,4.0,0.111111111111111,1.4008,1.0,5.0,7.11111111111111,3.2396694214876,29.46,116.074996948242,2.0,34.6588
InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,1.0,2.0,7.0,0.125,2.5093,0.0,8.0,11.484375,4.47258979206049,60.34,212.188997268677,2.39714625445898,56.034
InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H,0.0,3.0,7.0,0.136363636363636,3.326,0.0,8.0,14.9173553719008,6.84,26.88,263.170994758606,3.12244897959184,85.8345
InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,1.0,0.0,3.0,0.0,0.851,2.0,4.0,7.11111111111111,2.72222222222222,52.53,137.528997421265,2.0,34.1894
InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,0.0,5.0,6.0,0.384615384615385,0.4776,2.0,7.0,11.0769230769231,6.45333333333333,43.7,166.114995956421,3.7037037037037,52.8266
InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,0.0,0.0,4.0,0.0,1.3148,1.0,5.0,7.11111111111111,2.72222222222222,20.23,112.086997032166,1.70414201183432,36.8678
InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,1.0,2.0,7.0,0.142857142857143,1.7869,2.0,8.0,9.55102040816327,5.0242214532872,21.05,160.134996414185,3.0,51.7405
InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,2.0,5.0,0.153846153846154,2.255,1.0,6.0,11.0769230769231,4.48148148148148,111.87,180.074995994568,2.47933884297521,45.7508
InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,0.0,0.0,4.0,0.0,2.2306,1.0,5.0,7.11111111111111,2.72222222222222,26.02,133.536996841431,1.70414201183432,40.6014
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.0,1.0,2.0,0.333333333333333,0.3713,0.0,3.0,4.0,3.0,17.07,52.0319986343384,4.0,16.261
InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,0.0,1.0,5.0,0.1,1.8236,1.0,6.0,8.1,3.40828402366864,66.05,134.069996833801,2.28571428571429,36.9288
InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H,1.0,1.0,8.0,0.0526315789473684,3.46,0.0,9.0,12.0554016620499,5.32544378698225,30.21,212.162994384766,2.56,67.92
InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,1.0,0.0,3.0,0.0,2.7441,0.0,4.0,7.63888888888889,2.025,9.23,136.108996391296,1.11111111111111,45.527
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0.0,4.0,0.0,1.9222,1.0,5.0,6.125,2.52,26.02,121.525997161865,1.8,35.8644
InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,0.0,2.0,5.0,0.2,0.8595,1.0,6.0,8.1,4.0,27.64,122.105997085571,3.11111111111111,44.6301
InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,0.0,3.0,5.0,0.428571428571429,1.1707,1.0,6.0,8.0,5.14285714285714,20.23,100.0759973526,5.0,34.3648
InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,1.0,0.0,3.0,0.0,1.39,0.0,4.0,5.14285714285714,2.34375,12.89,86.072998046875,1.5,28.974
InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,0.0,3.0,4.0,0.5,1.1094,1.0,5.0,7.0,4.16666666666667,20.23,88.0649976730347,3.84,31.0178
InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1,0.0,1.0,5.0,0.0909090909090909,2.4395,1.0,6.0,9.09090909090909,3.6,20.23,136.108996391296,2.21453287197232,47.3498
InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,0.0,2.0,8.0,0.117647058823529,3.0285,2.0,9.0,12.4567474048443,6.07438016528926,52.82,202.147994995117,3.49519890260631,63.3746
InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,1.0,2.0,7.0,0.133333333333333,2.3126,0.0,8.0,10.5155555555556,5.18559556786704,29.96,174.13799571991,2.75,54.1115
InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,0.0,1.0,4.0,0.1,2.4264,0.0,5.0,8.1,3.40828402366864,45.82,130.081996917725,2.28571428571429,40.001
InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,1.0,0.0,1.0,0.0,1.0147,1.0,2.0,3.2,1.44,15.79,62.0509986877441,0.64,20.7927
InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,0.0,0.0,4.0,0.0,1.79388,1.0,5.0,8.1,3.40828402366864,49.81,147.543996810913,1.99111111111111,40.5794
InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.0,2.0,3.0,0.285714285714286,1.348,0.0,4.0,8.0,2.52,26.3,104.063997268677,7.2,31.519
InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,1.0,0.0,5.0,0.0,3.586,0.0,6.0,8.32,3.29251700680272,13.14,160.130995750427,1.33333333333333,53.72
InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,0.0,2.0,6.0,0.142857142857143,3.6582,0.0,7.0,12.0714285714286,4.68,17.07,172.141995429993,3.27272727272727,60.153
InChI%3D1S%2FC18H15O4P%2Fc19-23%2820-16-10-4-1-5-11-16%2C21-17-12-6-2-7-13-17%2922-18-14-8-3-9-15-18%2Fh1-15H,0.0,6.0,9.0,0.24,5.3315,0.0,10.0,17.8112,8.90909090909091,54.57,311.167993545532,5.78566732412886,88.8165
InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29,0.0,2.0,6.0,0.153846153846154,2.083,1.0,7.0,11.0769230769231,4.02216066481994,43.09,162.126996040344,3.0,53.6599
InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,0.0,8.0,9.0,0.8,3.1194,1.0,10.0,11.0,10.0,20.23,136.108996391296,10.0,49.6958
InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.0,2.0,5.0,0.181818181818182,2.0122,0.0,6.0,9.09090909090909,4.13265306122449,18.46,140.096996307373,1.97530864197531,44.283
InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3,0.0,8.0,11.0,0.470588235294118,3.4668,0.0,12.0,15.0588235294118,9.0,35.53,216.150994300842,5.44444444444444,68.0185
InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,1.0,2.0,0.2,1.3489,1.0,3.0,6.0,1.63265306122449,20.23,146.379996299744,5.33333333333333,27.3758
InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,0.0,0.0,1.0,0.0,-0.1183,1.0,2.0,3.0,2.0,38.38,42.0209999084473,0.0,9.9744
InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,0.0,2.0,5.0,0.142857142857143,2.5634,1.0,6.0,12.0714285714286,4.68,111.87,192.085995674133,2.75,50.4878
InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,0.0,0.0,4.0,0.0,1.7807,1.0,5.0,6.125,3.11111111111111,32.59,102.071997642517,1.8,32.3065
InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,0.0,6.0,7.0,0.75,1.5888,1.0,8.0,9.0,8.0,27.64,110.094997406006,8.0,43.2651
InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,0.0,3.0,0.0,1.995,0.0,4.0,5.14285714285714,2.34375,0.0,84.076997756958,1.5,31.179
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,1.0,5.0,0.0909090909090909,2.0001,2.0,6.0,9.09090909090909,4.13265306122449,52.82,142.09299659729,3.26530612244898,43.5046
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,1.0,2.0,0.25,2.0289,0.0,3.0,5.0,2.25,0.0,130.380996704102,4.0,26.214
InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,0.0,3.0,6.0,0.3,0.7699,1.0,7.0,8.1,4.7603305785124,16.61,122.105997085571,3.11111111111111,44.7464
InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,8.0,9.0,0.8,3.3834,0.0,10.0,11.0,10.0,9.23,136.108996391296,10.0,49.869
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,0.0,0.0,3.0,0.0,0.00200000000000006,1.0,4.0,5.0,4.0,20.23,64.0429983139038,4.0,20.5358
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%29,0.0,2.0,7.0,0.125,2.7624,1.0,8.0,11.484375,5.36507936507936,41.82,190.136995315552,2.76543209876543,60.5638
InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.0,8.0,9.0,0.727272727272727,3.7161,0.0,10.0,12.0,9.09090909090909,17.07,148.119996070862,11.1111111111111,53.291
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,0.0,3.0,0.0,2.34,0.0,4.0,5.14285714285714,2.34375,0.0,107.518997192383,1.5,31.452
InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,0.0,0.0,2.0,0.0,0.0003999999999999,1.0,3.0,5.0,2.25,20.23,64.0429983139038,4.0,20.5138
InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,0.0,0.0,4.0,0.0,2.0456,1.0,5.0,6.125,2.52,20.23,123.517996788025,1.8,33.1168
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InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,2.0,5.0,0.153846153846154,2.255,1.0,6.0,11.0769230769231,4.48148148148148,111.87,180.074995994568,2.72108843537415,45.7508
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InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,1.0,1.0,3.0,0.111111111111111,1.2277,0.0,4.0,7.11111111111111,2.72222222222222,22.0,114.082997322083,1.46938775510204,35.4175
InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3,0.0,7.0,9.0,0.388888888888889,4.6166,0.0,10.0,16.0555555555556,7.55555555555556,105.87,291.224998474121,5.26748971193416,77.3005
InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,1.0,0.0,4.0,0.0,-0.0989999999999998,2.0,5.0,7.11111111111111,2.72222222222222,65.42,116.082998275757,1.70414201183432,31.7114
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InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.0,3.0,4.0,0.375,-0.644,1.0,5.0,9.0,3.92,21.51,114.082997322083,4.5,39.6567
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InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.0,3.0,4.0,0.5,0.9595,0.0,5.0,7.0,4.16666666666667,26.3,92.0529975891113,6.0,26.924
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InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,0.0,2.0,5.0,0.2,0.3311,1.0,6.0,8.1,4.0,4.44,122.105997085571,3.11111111111111,45.0907
InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,1.0,0.0,3.0,0.0,1.5998,0.0,4.0,6.125,2.08264462809917,26.03,102.071997642517,1.25,30.714
InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,2.0,3.0,8.0,0.2,2.2618,0.0,9.0,10.5155555555556,5.77777777777778,25.78,172.14599609375,3.59183673469388,55.882
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InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1,0.0,2.0,9.0,0.0833333333333333,3.5702,0.0,10.0,16.84375,5.81717451523546,40.13,272.217992782593,2.60631001371742,87.3455
InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,1.0,0.0,3.0,0.0,0.2165,2.0,4.0,5.14285714285714,2.34375,21.05,88.068998336792,1.5,27.5185
InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,0.0,1.0,2.0,0.333333333333333,0.1647,1.0,3.0,4.0,3.0,20.23,52.0319986343384,4.0,17.2828
InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,1.0,0.0,4.0,0.0,0.95328,0.0,5.0,6.125,3.11111111111111,36.68,100.079998016357,1.8,28.952
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.0,1.0,4.0,0.125,1.4991,0.0,5.0,6.125,3.11111111111111,17.07,100.0759973526,1.8,31.8295
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%29,1.0,2.0,6.0,0.142857142857143,1.9908,1.0,7.0,12.0714285714286,4.68,55.12,248.014995574951,2.34319526627219,57.6008
InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.0,2.0,3.0,0.333333333333333,1.6215,0.0,4.0,7.0,3.06122448979592,17.07,88.0649976730347,6.0,30.136
InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,1.0,1.0,4.0,0.111111111111111,1.1476,0.0,5.0,7.11111111111111,3.2396694214876,16.13,112.090997695923,2.0,38.564
InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,0.0,2.0,8.0,0.117647058823529,3.1532,1.0,9.0,12.4567474048443,5.55765595463138,43.09,221.601994514465,3.02972651605232,65.7389
InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,0.0,1.0,4.0,0.111111111111111,1.8892,0.0,5.0,7.11111111111111,3.2396694214876,17.07,112.086997032166,2.0,36.4465
InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0,6.0,7.0,0.75,3.3198,0.0,8.0,9.0,8.0,25.3,128.154998779297,8.0,47.141
InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1,0.0,0.0,3.0,0.0,2.1935,1.0,4.0,7.63888888888889,1.83673469387755,20.23,136.108996391296,0.665972944849116,45.2358
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InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,0.0,2.0,4.0,0.181818181818182,1.5786,2.0,5.0,9.09090909090909,4.13265306122449,53.31,142.09299659729,2.21453287197232,42.4515
InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,0.0,4.0,6.0,0.307692307692308,1.8136,1.0,7.0,11.0769230769231,5.671875,23.47,162.126996040344,3.32409972299169,56.1518
InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,0.0,0.0,1.0,0.0,2.3765,0.0,2.0,5.0,1.0,0.0,130.380996704102,0.0,25.964
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InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.0,0.0,3.0,0.0,1.5196,0.0,4.0,5.14285714285714,2.34375,17.07,88.0649976730347,1.5,28.092
InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,0.0,4.0,5.0,0.666666666666667,2.9616,0.0,6.0,7.0,6.0,0.0,151.969997406006,6.0,37.936
InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.0,3.0,4.0,0.428571428571429,2.0116,0.0,5.0,8.0,3.9375,17.07,100.0759973526,7.2,34.753
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InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,0.0,7.0,11.0,0.466666666666667,4.1718,1.0,12.0,13.0666666666667,8.18685121107266,26.02,182.160995483398,6.22222222222222,67.9344
InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%2B%3B%2Fm00.%2Fs1,5.0,0.0,7.0,0.0,2.3096,1.0,8.0,14.9843912591051,4.88119953863898,33.98,312.242992401123,1.6077508650519,88.9521
InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,0.0,4.0,6.0,0.285714285714286,1.5249,0.0,7.0,12.0714285714286,5.77777777777778,44.76,184.105995178223,2.75,51.4855
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InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,6.0,8.0,0.375,2.04,0.0,9.0,14.0625,7.35,52.6,208.127994537354,4.0768,58.355
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InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,0.0,0.0,4.0,0.0,2.5756,1.0,5.0,7.11111111111111,2.72222222222222,26.02,156.978996276855,1.70414201183432,40.8744
InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,0.0,2.0,5.0,0.153846153846154,2.974,0.0,6.0,11.0769230769231,4.48148148148148,62.89,193.544995307922,2.72108843537415,50.2785
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InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.0,4.0,5.0,0.666666666666667,1.7656,0.0,6.0,7.0,6.0,17.07,88.0649976730347,6.0,30.206
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%29,1.0,2.0,7.0,0.117647058823529,2.3227,1.0,8.0,12.4567474048443,4.704,51.05,206.135994911194,2.83111111111111,61.4688
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InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.0,2.0,6.0,0.2,1.7038,0.0,7.0,8.1,4.0,18.46,128.085996627808,2.28571428571429,39.546
InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,0.0,1.0,0.0,0.2052,0.0,2.0,3.0,2.0,17.07,40.0209989547729,0.0,11.738
InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,1.0,0.0,4.0,0.0,2.4763,1.0,5.0,6.69421487603306,2.56,15.79,122.105997085571,1.12,43.0357
InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.0,2.0,3.0,0.5,-1.1253,1.0,4.0,5.0,4.0,36.87,66.0389986038208,4.0,21.7651
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,1.0,4.0,0.111111111111111,1.7526,0.0,5.0,7.11111111111111,3.2396694214876,3.24,110.094997406006,2.0,40.769
InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,1.0,0.0,3.0,0.0,1.8964,0.0,4.0,5.14285714285714,1.85185185185185,13.14,88.0649976730347,1.18518518518519,28.182
InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,0.0,0.0,4.0,0.0,2.9384,0.0,5.0,7.40816326530612,2.75,0.0,144.131996154785,1.07015457788347,51.356
InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,0.0,1.0,2.0,0.2,0.2744,1.0,3.0,6.0,1.63265306122449,27.64,74.0619983673096,5.33333333333333,29.3441
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,0.0,0.0,4.0,0.0,2.009,1.0,5.0,7.11111111111111,2.72222222222222,20.23,112.086997032166,1.70414201183432,37.5808
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,1.0,2.0,0.25,1.8525,0.0,3.0,5.0,2.25,0.0,106.938997268677,4.0,26.035
InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,1.0,0.0,3.0,0.0,1.39,0.0,4.0,5.14285714285714,2.34375,12.89,86.072998046875,1.5,28.974
InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,0.0,0.0,4.0,0.0,-1.0256,2.0,5.0,6.0,5.0,40.46,80.0419979095459,5.33333333333333,21.9476
InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.0,2.0,3.0,0.4,1.3755,0.0,4.0,6.0,3.2,17.07,76.0539979934692,5.33333333333333,25.589
InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,0.0,2.0,6.0,0.181818181818182,1.5651,0.0,7.0,9.09090909090909,4.13265306122449,20.31,138.104996681213,2.5,46.1565
InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,0.0,2.0,3.0,0.222222222222222,1.4719,1.0,4.0,10.0,2.56,20.23,166.019993782043,3.11111111111111,18.1168
InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,0.0,2.0,4.0,0.166666666666667,5.2634,0.0,5.0,10.0833333333333,4.296875,0.0,415.703994750977,2.49307479224377,67.632
InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0,3.0,6.0,0.25,1.8484,0.0,7.0,10.0833333333333,4.88888888888889,34.14,152.107995986938,3.515625,46.0705
InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,0.0,0.0,3.0,0.0,1.9222,1.0,4.0,6.125,2.52,26.02,121.525997161865,1.48760330578512,35.8644
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,0.0,0.0,4.0,0.0,4.0058,1.0,5.0,9.09090909090909,3.1640625,20.23,229.876994132996,1.6,48.1468
InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,2.0,0.0,2.0,0.0,-0.0782,2.0,3.0,4.83950617283951,1.75,8.88,100.079998016357,0.8,30.3658
InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,0.0,2.0,5.0,0.133333333333333,4.5096,0.0,6.0,13.0666666666667,4.88842975206612,91.64,270.434993743896,2.57142857142857,59.116
InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.0,4.0,9.0,0.235294117647059,4.0012,0.0,10.0,12.4567474048443,6.66666666666667,36.28,216.219996452332,4.42361111111111,68.5695
InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,0.0,2.0,5.0,0.166666666666667,2.78,0.0,6.0,10.0833333333333,4.296875,26.3,198.991994857788,2.49307479224377,47.8015
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%2C1-3H3,0.0,7.0,6.0,0.388888888888889,2.9871,0.0,7.0,16.0555555555556,8.22684310018904,29.54,249.611993789673,3.99583766909469,75.28
InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,0.0,1.0,4.0,0.1,1.8833,0.0,5.0,8.1,2.93877551020408,0.0,122.105997085571,2.28571428571429,46.008
InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,0.0,4.0,0.0,3.206,1.0,5.0,8.1,2.93877551020408,20.23,468.776995658875,1.75,66.2578
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,1.0,2.0,0.333333333333333,1.464,0.0,3.0,4.0,3.0,0.0,94.9279975891113,4.0,21.44
InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.0,3.0,7.0,0.272727272727273,1.8978,0.0,8.0,9.09090909090909,4.79289940828402,26.3,140.096996307373,2.84444444444444,42.9985
InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,2.0,7.0,0.133333333333333,3.719,0.0,8.0,10.5155555555556,5.18559556786704,36.28,192.197997093201,2.75,57.6935
InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.0,3.0,4.0,0.6,1.1689,1.0,5.0,6.0,5.0,20.23,76.0539979934692,5.33333333333333,26.6108
InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0.0,4.0,0.0,1.4079,1.0,5.0,6.125,2.52,26.02,105.070997238159,1.8,30.8124
InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.0,4.0,5.0,0.571428571428571,-0.2921,1.0,6.0,8.0,5.14285714285714,46.53,108.051997184753,5.0,28.2418
InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,0.0,0.0,4.0,0.0,1.9643,1.0,5.0,10.0833333333333,3.39506172839506,26.02,181.062994003296,1.5625,30.6444
InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,1.0,5.0,7.0,0.294117647058824,1.7754,1.0,8.0,15.0588235294118,6.25,85.08,220.142994880676,2.87970615243343,59.2827
InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,0.0,2.0,7.0,0.111111111111111,3.9954,2.0,8.0,13.4320987654321,5.76,40.46,259.046993255615,3.48444444444444,69.0396
InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,6.0,7.0,0.666666666666667,2.9359,0.0,8.0,10.0,7.11111111111111,17.07,124.097996711731,7.0,44.057
InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,6.0,7.0,0.545454545454545,0.72,0.0,8.0,12.0,6.50887573964497,52.6,183.525995254517,4.59183673469388,42.907
InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,0.0,1.0,2.0,0.142857142857143,2.1275,1.0,3.0,8.0,1.75,20.23,170.401995658875,2.22222222222222,36.5878
InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,0.0,3.0,8.0,0.166666666666667,4.5637,0.0,9.0,13.4320987654321,6.25,55.05,241.588994026184,3.72889417360285,66.79
InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,0.0,3.0,4.0,0.5,1.3334,1.0,5.0,7.0,4.16666666666667,20.23,88.0649976730347,3.84,31.1118
InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,1.0,0.0,4.0,0.0,4.3486,0.0,5.0,9.09090909090909,3.1640625,12.89,251.326993942261,1.6,49.287
InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,0.0,10.0,11.0,0.833333333333333,3.1492,1.0,12.0,13.0,12.0,27.64,158.138996124268,12.0,61.7331
InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,0.0,1.0,5.0,0.0909090909090909,2.7076,1.0,6.0,9.09090909090909,3.6,29.46,186.980995178223,1.97530864197531,44.6788
InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.0,6.0,7.0,0.6,1.1422,0.0,8.0,11.0,6.69421487603306,35.53,144.08499622345,6.4,42.266
InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,0.0,3.0,0.0,2.7751,0.0,4.0,8.59171597633136,2.07939508506616,17.07,216.01299571991,0.73469387755102,52.334
InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,1.0,1.0,4.0,0.125,1.9504,0.0,5.0,6.125,3.11111111111111,9.23,167.968997001648,1.8,37.385
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,0.0,1.0,0.0,-0.5783,1.0,2.0,4.0,1.33333333333333,29.26,52.0359992980957,0.0,17.8744
InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,0.0,1.0,5.0,0.0909090909090909,1.5273,1.0,6.0,9.09090909090909,3.6,20.23,136.108996391296,2.21453287197232,44.8458
InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,0.0,11.0,12.0,0.733333333333333,2.4532,0.0,13.0,16.0,11.484375,52.6,208.127994537354,11.3244444444444,60.968
InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,0.0,3.0,9.0,0.1875,3.2914,0.0,10.0,11.484375,5.915,26.3,188.140995025635,3.5,58.3455
InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,0.0,7.0,8.0,0.7,1.4869,0.0,9.0,11.0,8.1,40.13,140.096996307373,10.0,43.6865
InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,1.0,0.0,3.0,0.0,0.6537,2.0,4.0,5.14285714285714,2.34375,33.22,88.068998336792,1.5,27.1522
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0,1.0,5.0,0.111111111111111,1.4008,1.0,6.0,7.11111111111111,3.2396694214876,29.46,116.074996948242,2.0,34.6588
InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,0.0,3.0,7.0,0.1875,2.9811,0.0,8.0,11.484375,5.915,20.31,186.148995399475,2.98224852071006,61.087
InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,1.0,2.0,5.0,0.222222222222222,-0.537,2.0,6.0,7.11111111111111,3.92,33.9,118.070997238159,2.3801652892562,33.0877
InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,2.0,3.0,0.5,-0.4104,1.0,4.0,5.0,4.0,16.61,62.0509986877441,4.0,25.1414
InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.0,1.0,2.0,0.25,0.606,1.0,3.0,5.0,2.25,20.23,87.4849977493286,4.0,22.4008
InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,0.0,3.0,8.0,0.230769230769231,1.9647,0.0,9.0,11.0769230769231,5.671875,20.31,162.126996040344,3.7037037037037,55.867
InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,0.0,6.0,8.0,0.666666666666667,3.26058,0.0,9.0,10.0,9.0,23.79,122.105997085571,9.14285714285714,43.606
InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,0.0,0.0,3.0,0.0,2.7752,0.0,4.0,6.125,2.52,0.0,142.971996307373,1.48760330578512,37.75
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,1.0,6.0,0.0909090909090909,2.0001,2.0,7.0,9.09090909090909,4.13265306122449,52.82,142.09299659729,3.26530612244898,43.5046
InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,0.0,4.0,5.0,0.666666666666667,2.6343,0.0,6.0,7.0,6.0,0.0,130.960996627808,6.0,35.291
InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.0,2.0,3.0,0.4,2.0186,0.0,4.0,6.0,3.2,0.0,118.949996948242,3.0,30.558
InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,1.0,0.0,4.0,0.0,1.4406,1.0,5.0,6.125,2.52,33.12,125.513997077942,1.8,30.9118
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,0.0,1.0,3.0,0.25,0.00199999999999995,1.0,4.0,5.0,4.0,20.23,64.0429983139038,4.0,20.5358
InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,1.0,0.0,3.0,0.0,2.0434,0.0,4.0,6.125,2.52,12.89,121.525997161865,1.8,33.984
InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,1.0,0.0,4.0,0.0,2.2348,0.0,5.0,6.69421487603306,2.93877551020408,12.89,122.105997085571,1.38271604938272,41.743
InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,0.0,1.0,5.0,0.0909090909090909,2.6897,1.0,6.0,9.09090909090909,3.1640625,20.23,136.108996391296,2.5,46.8068
InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.0,5.0,6.0,0.625,0.586,0.0,7.0,9.0,6.125,35.53,120.062996864319,8.0,33.126
InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,0.0,1.0,4.0,0.1,1.1522,3.0,5.0,8.1,3.40828402366864,70.1,128.089997291565,1.99111111111111,40.3119
InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,0.0,6.0,7.0,0.4,3.4527,0.0,8.0,13.0666666666667,6.55401662049861,45.34,211.091996192932,4.57142857142857,61.0045
InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.0,2.0,3.0,0.333333333333333,1.8198,0.0,4.0,7.0,3.06122448979592,9.23,88.0649976730347,6.0,31.357
InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,1.0,2.0,5.0,0.2,-1.276,0.0,6.0,8.1,4.0,44.01,130.081996917725,3.11111111111111,34.4645
InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,2.0,3.0,0.5,1.8541,0.0,4.0,5.0,4.0,0.0,106.938997268677,4.0,26.057
InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,0.0,1.0,4.0,0.1,1.8236,1.0,5.0,8.1,3.40828402366864,66.05,134.069996833801,1.99111111111111,36.9288
InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.0,4.0,5.0,0.571428571428571,2.1557,0.0,6.0,8.0,5.14285714285714,17.07,100.0759973526,7.2,34.823
InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,0.0,3.0,0.0,2.9934,0.0,4.0,6.125,2.52,0.0,142.971996307373,1.48760330578512,36.462
InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.0,2.0,3.0,0.5,0.7788,1.0,4.0,5.0,4.0,20.23,64.0429983139038,4.0,21.9938
InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,0.0,1.0,5.0,0.1,0.9103,2.0,6.0,8.1,3.40828402366864,57.53,132.073996543884,1.99111111111111,35.1591
InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.0,2.0,3.0,0.4,1.3755,0.0,4.0,6.0,3.2,17.07,76.0539979934692,3.0,25.589
InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,0.0,4.0,8.0,0.307692307692308,2.4885,1.0,9.0,11.0769230769231,6.45333333333333,41.82,189.556995391846,4.6875,53.6088
InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,0.0,1.0,4.0,0.111111111111111,1.6382,0.0,5.0,7.11111111111111,3.2396694214876,17.07,119.073996543884,1.70414201183432,31.7875
InChI%3D1S%2FC16H27N%2Fc1-2-3-4-5-6-7-8-9-10-15-11-13-16%2817%2914-12-15%2Fh11-14H%2C2-10%2C17H2%2C1H3,0.0,9.0,13.0,0.529411764705882,4.952,1.0,14.0,15.0588235294118,9.97229916897507,26.02,206.182994842529,7.84,77.1684
InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.0,3.0,4.0,0.375,1.5141,0.0,5.0,9.0,3.92,26.3,116.074996948242,4.5,36.042
InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,0.0,0.0,3.0,0.0,2.3034,0.0,4.0,6.125,2.52,0.0,96.0879974365234,1.48760330578512,35.916
InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,0.0,3.0,6.0,0.3,2.2845,1.0,7.0,8.1,4.7603305785124,12.03,122.105997085571,3.11111111111111,45.1287
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%29,0.0,4.0,7.0,0.266666666666667,2.3964,1.0,8.0,13.0666666666667,6.55401662049861,51.05,194.124995231628,4.57142857142857,58.8218
InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.0,6.0,7.0,0.666666666666667,2.9359,0.0,8.0,10.0,7.11111111111111,17.07,124.097996711731,9.14285714285714,44.057
InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,0.0,1.0,5.0,0.111111111111111,1.8674,1.0,6.0,7.11111111111111,3.2396694214876,12.03,117.081996917725,2.0,35.9467
InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,0.0,6.0,7.0,0.75,2.3392,1.0,8.0,9.0,8.0,20.23,112.086997032166,8.0,40.4618
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,0.0,1.0,4.0,0.0833333333333333,2.57708,0.0,5.0,10.0833333333333,3.80622837370242,23.79,167.088994979858,2.49307479224377,36.159
InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,2.0,5.0,0.2,2.8114,0.0,6.0,8.1,4.0,0.0,120.109996795654,2.28571428571429,45.198
InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,0.0,0.0,4.0,0.0,3.6468,0.0,5.0,7.11111111111111,2.72222222222222,0.0,178.424995422363,1.70414201183432,41.472
InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,3.0,5.0,0.272727272727273,2.5328,0.0,6.0,9.09090909090909,4.79289940828402,3.24,134.116996765137,2.5,50.003
InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,0.0,1.0,4.0,0.125,1.7283,1.0,5.0,6.125,3.11111111111111,12.03,98.0839977264404,1.8,35.9887
InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.0,2.0,3.0,0.333333333333333,0.5545,0.0,4.0,7.0,3.06122448979592,34.14,92.0529975891113,6.0,25.979
InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,0.0,1.0,5.0,0.1,1.7002,1.0,6.0,8.1,3.40828402366864,71.84,132.077997207642,2.28571428571429,39.6764
InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,0.0,4.0,5.0,0.666666666666667,0.8086,1.0,6.0,7.0,6.0,27.64,86.072998046875,6.0,34.0311
InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,2.0,9.0,0.0833333333333333,3.8715,0.0,10.0,16.84375,5.52268244575937,40.13,272.217992782593,2.51239669421488,87.5935
InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,0.0,0.0,4.0,0.0,3.7114,2.0,5.0,10.0833333333333,3.39506172839506,40.46,245.875993728638,1.5625,49.8116
InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,5.0,6.0,0.357142857142857,3.0631,0.0,7.0,12.0714285714286,5.77777777777778,0.0,170.149995803833,3.27272727272727,62.0294
InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,0.0,0.0,2.0,0.0,1.9725,0.0,3.0,3.9375,1.2396694214876,0.0,84.076997756958,0.489795918367347,29.971
InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,0.0,4.0,5.0,0.666666666666667,2.5396,0.0,6.0,7.0,6.0,25.3,104.132999420166,6.0,37.907
InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.0,1.0,2.0,0.25,0.1793,0.0,3.0,5.0,2.25,26.3,68.0309982299805,4.0,17.69
InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,0.0,0.0,4.0,0.0,2.3174,1.0,5.0,8.1,2.93877551020408,20.23,124.097996711731,1.55017301038062,42.3178
InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,0.0,1.0,3.0,0.2,0.3905,1.0,4.0,6.0,3.2,20.23,76.0539979934692,5.33333333333333,25.1308
InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.0,2.0,3.0,0.4,1.2314,0.0,4.0,6.0,3.2,17.07,76.0539979934692,3.0,25.519
InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,0.0,2.0,6.0,0.166666666666667,1.2169,1.0,7.0,10.0833333333333,4.296875,88.91,160.087996482849,2.77777777777778,43.7819
InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,0.0,1.0,5.0,0.111111111111111,1.8312,1.0,6.0,7.11111111111111,3.2396694214876,26.02,110.094997406006,2.0,40.2324
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,0.0,3.0,5.0,0.5,1.335,1.0,6.0,7.0,6.0,20.23,88.0649976730347,6.0,31.1338
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%2C1-2H3,0.0,8.0,10.0,0.444444444444444,6.0709,0.0,11.0,16.0555555555556,8.22684310018904,110.96,326.746999740601,6.144,87.53
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0,0.0,3.0,0.0,1.3922,1.0,4.0,5.14285714285714,2.34375,20.23,88.0649976730347,1.5,28.1068
InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B,0.0,7.0,10.0,0.466666666666667,4.3963,1.0,11.0,16.0,8.14404432132964,20.23,196.163994789124,9.953125,72.4768
InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2,1.0,3.0,8.0,0.166666666666667,1.5718,0.0,9.0,13.4320987654321,5.76,87.18,238.202996253967,4.0,62.0055
InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.0,1.0,2.0,0.2,2.1386,0.0,3.0,6.0,2.22222222222222,0.0,72.0659980773926,3.0,29.628
InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,1.0,0.0,2.0,0.0,0.983,0.0,3.0,4.16666666666667,1.63265306122449,26.03,78.0499982833862,0.979591836734694,21.24
InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,0.0,9.0,11.0,0.473684210526316,0.812299999999999,1.0,12.0,17.0526315789474,9.8336483931947,53.53,246.156993865967,5.47919143876338,75.2214
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,0.0,2.0,6.0,0.181818181818182,1.9305,0.0,7.0,9.09090909090909,4.13265306122449,62.89,146.080996513367,2.5,40.6515
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,1.0,4.0,0.125,2.249,0.0,5.0,6.125,3.11111111111111,0.0,96.0879974365234,1.8,35.82
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,0.0,3.0,5.0,0.5,1.335,1.0,6.0,7.0,6.0,20.23,88.0649976730347,6.0,31.1338
InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,1.0,2.0,4.0,0.25,1.4731,1.0,5.0,6.125,3.11111111111111,4.44,121.525997161865,1.8,35.1369
InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.0,1.0,2.0,0.25,-1.3909,2.0,3.0,5.0,2.25,47.87,66.0389986038208,4.0,21.5699
InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.0,1.0,4.0,0.142857142857143,2.9188,0.0,5.0,8.0,3.9375,0.0,96.0879974365234,7.2,38.862
InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,0.0,0.0,4.0,0.0,2.4046,2.0,5.0,8.1,2.93877551020408,40.46,174.969995498657,1.75,39.7916
InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,0.0,2.0,5.0,0.2,2.4268,1.0,6.0,8.1,4.0,12.03,122.105997085571,2.6508875739645,45.3427
InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.0,13.0,14.0,0.764705882352941,3.2334,0.0,15.0,18.0,13.4320987654321,52.6,232.149993896484,13.2871972318339,70.202
InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0,0.0,3.0,0.0,0.42366,0.0,4.0,5.0,4.0,47.58,64.0469989776611,4.0,15.843
InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.0,0.0,4.0,0.0,2.0116,0.0,5.0,6.50887573964497,2.025,17.07,136.108996391296,0.816326530612245,42.052
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,0.0,1.0,4.0,0.1,2.7714,0.0,5.0,8.1,3.40828402366864,45.82,153.523996353149,2.28571428571429,40.274
InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,0.0,1.0,5.0,0.0909090909090909,2.3536,1.0,6.0,9.09090909090909,3.6,71.84,167.530996322632,2.21453287197232,44.6864
InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.0,0.0,2.0,0.0,0.4663,1.0,3.0,4.0,3.0,32.59,54.0279989242554,4.0,15.9525
InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.0,1.0,4.0,0.1,1.8581,1.0,5.0,8.1,3.40828402366864,37.3,151.527996063232,1.99111111111111,38.5043
InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.0,8.0,9.0,0.8,2.369,1.0,10.0,11.0,10.0,27.64,134.116996765137,10.0,52.4991
InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,0.0,4.0,6.0,0.5,1.5608,1.0,7.0,9.0,6.125,20.23,112.086997032166,5.87755102040816,38.9818
InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.0,11.0,12.0,0.846153846153846,3.5393,1.0,13.0,14.0,13.0,27.64,170.149995803833,13.0909090909091,66.3501
InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.0,3.0,9.0,0.176470588235294,3.9103,0.0,10.0,12.4567474048443,6.07438016528926,55.05,206.135994911194,3.76923076923077,61.78
InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0,1.0,3.0,0.166666666666667,0.7806,1.0,4.0,7.0,2.34375,20.23,88.0649976730347,2.66666666666667,29.7478
InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.0,2.0,3.0,0.5,0.0284,1.0,4.0,5.0,4.0,27.64,62.0509986877441,4.0,24.7971
InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,0.0,3.0,0.0,3.2116,0.0,4.0,6.125,2.52,0.0,231.873996734619,1.48760330578512,41.842
InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.0,0.0,1.0,0.0,2.575,0.0,2.0,4.0,1.33333333333333,0.0,392.722997665405,0.0,45.848
InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.0,1.0,2.0,0.2,1.3254,2.0,3.0,6.0,2.22222222222222,44.08,124.933997154236,3.0,25.8495
InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,1.0,0.0,3.0,0.0,0.9262,1.0,4.0,6.125,2.52,25.84,102.071997642517,1.8,31.2876
InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,0.0,2.0,3.0,0.25,1.4431,1.0,4.0,9.0,2.31952662721893,27.64,110.094997406006,8.0,43.1731
InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,0.0,2.0,5.0,0.181818181818182,1.2133,1.0,6.0,9.09090909090909,4.13265306122449,46.53,144.08499622345,2.21453287197232,40.0463
InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,0.0,1.0,5.0,0.0909090909090909,2.8662,1.0,6.0,9.09090909090909,4.13265306122449,32.59,161.546996116638,2.21453287197232,46.9698
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,0.0,4.0,0.0,2.6118,0.0,5.0,7.11111111111111,2.72222222222222,0.0,108.098997116089,1.70414201183432,40.653
InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.0,4.0,5.0,0.5,1.3716,0.0,6.0,9.0,4.83950617283951,26.3,116.074996948242,5.87755102040816,35.994
InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.0,6.0,7.0,0.666666666666667,2.1298,0.0,8.0,10.0,7.11111111111111,26.3,128.085996627808,9.14285714285714,40.775
InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,0.0,2.0,6.0,0.166666666666667,2.5494,0.0,7.0,10.0833333333333,4.296875,91.64,164.075996398926,2.77777777777778,44.086
InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,2.0,3.0,0.5,2.1663,0.0,4.0,5.0,4.0,0.0,195.840997695923,4.0,32.205
InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,1.0,1.0,4.0,0.111111111111111,1.2842,0.0,5.0,7.11111111111111,3.2396694214876,29.96,114.082997322083,2.0,34.2415
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,1.0,0.0,1.0,0.0,1.2796,0.0,2.0,3.2,1.44,13.14,64.0429983139038,0.64,18.708
InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0,10.0,14.0,0.5,3.6004,0.0,15.0,18.05,10.6875,52.6,256.171993255615,7.02551020408163,76.823
InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,0.0,2.0,7.0,0.166666666666667,1.34488,0.0,8.0,10.0833333333333,4.88888888888889,50.09,154.103996276855,2.77777777777778,42.4965
InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.0,9.0,7.0,0.6,1.7579,0.0,8.0,16.0,9.07407407407407,82.14,218.099994659424,5.77777777777778,52.905
InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,1.0,4.0,0.0833333333333333,2.4267,1.0,5.0,10.0833333333333,3.39506172839506,26.02,174.075994491577,2.49307479224377,35.8144
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0,1.0,5.0,0.0909090909090909,2.8768,2.0,6.0,9.09090909090909,3.6,44.08,184.988995552063,2.21453287197232,45.9195
InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,0.0,1.0,2.0,0.333333333333333,-0.3617,1.0,3.0,4.0,3.0,27.64,50.0399990081787,4.0,20.1801
InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,0.0,0.0,4.0,0.0,2.354,1.0,5.0,7.11111111111111,2.72222222222222,20.23,135.52899646759,1.70414201183432,37.8538
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0,1.0,4.0,0.0909090909090909,1.4058,2.0,5.0,9.09090909090909,3.6,92.07,148.076996803284,2.21453287197232,41.3412
InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,0.0,1.0,2.0,0.333333333333333,-1.7794,2.0,3.0,4.0,3.0,47.87,54.0279989242554,4.0,16.9749
InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,0.0,3.0,6.0,0.25,2.3901,1.0,7.0,10.0833333333333,4.296875,20.23,148.119996070862,4.59183673469388,51.0608
InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3,0.0,10.0,12.0,0.666666666666667,2.2292,0.0,13.0,16.0,11.484375,52.6,208.127994537354,11.3244444444444,60.874
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,12.0,9.0,0.75,4.5446,0.0,10.0,17.0,11.1111111111111,54.57,239.10199546814,9.679012345679,70.1865
InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.0,4.0,7.0,0.363636363636364,2.8655,0.0,8.0,9.09090909090909,5.625,9.23,136.108996391296,3.78698224852071,46.845
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%29,0.0,2.0,7.0,0.142857142857143,3.1005,1.0,8.0,12.0714285714286,5.18559556786704,35.83,223.017994880676,3.59183673469388,59.8728
InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,1.0,1.0,5.0,0.111111111111111,1.9524,0.0,6.0,7.11111111111111,3.2396694214876,12.89,110.094997406006,2.0,38.352
InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.0,3.0,4.0,0.6,2.2442,0.0,5.0,6.0,5.0,0.0,118.949996948242,5.33333333333333,30.674
InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,1.0,0.0,3.0,0.0,2.354,0.0,4.0,7.11111111111111,1.74222222222222,9.23,112.086997032166,1.70414201183432,38.477
InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,0.0,2.0,3.0,0.5,-2.1397,2.0,4.0,5.0,4.0,55.28,64.0469989776611,4.0,24.3952
InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,2.0,6.0,0.153846153846154,2.255,1.0,7.0,11.0769230769231,4.48148148148148,111.87,180.074995994568,2.72108843537415,45.7508
InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,0.0,2.0,5.0,0.181818181818182,1.2133,1.0,6.0,9.09090909090909,4.13265306122449,46.53,144.08499622345,1.97530864197531,40.0463
InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,0.0,9.0,11.0,0.75,4.43088,0.0,12.0,13.0,12.0,23.79,158.138996124268,12.0,57.457
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,1.0,4.0,0.111111111111111,2.118,0.0,5.0,7.11111111111111,3.2396694214876,45.82,118.070997238159,2.0,35.264
InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,0.0,1.0,3.0,0.142857142857143,1.0266,1.0,4.0,8.0,2.52,20.23,100.0759973526,2.22222222222222,34.2948
InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,1.0,4.0,7.0,0.25,1.7742,1.0,8.0,14.0625,5.55765595463138,100.1,224.199996948242,2.48828125,61.9617
InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,1.0,1.0,6.0,0.0769230769230769,2.7486,0.0,7.0,8.59171597633136,4.296875,12.89,146.127996444702,2.25,49.673
InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,0.0,5.0,6.0,0.714285714285714,1.1987,1.0,7.0,8.0,7.0,27.64,98.0839977264404,7.2,38.6481
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,0.0,1.0,3.0,0.25,1.9777,0.0,4.0,5.0,4.0,0.0,106.938997268677,4.0,25.713
InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,0.0,2.0,6.0,0.166666666666667,1.6034,1.0,7.0,10.0833333333333,4.296875,46.53,156.095995903015,2.49307479224377,44.6633
InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,0.0,2.0,5.0,0.166666666666667,1.9758,1.0,6.0,10.0833333333333,4.296875,46.53,223.988995552063,2.25,47.7463
InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,0.0,3.0,8.0,0.176470588235294,2.6114,1.0,9.0,12.4567474048443,6.07438016528926,46.53,204.139994621277,3.49519890260631,59.5073
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,1.0,0.0,3.0,0.0,2.4328,0.0,4.0,5.76,2.31952662721893,13.14,112.086997032166,0.996539792387543,36.214
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0,0.0,4.0,0.0,1.5772,1.0,5.0,6.125,2.52,26.02,98.0839977264404,1.8,35.5914
InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,0.0,2.0,6.0,0.166666666666667,0.8844,2.0,7.0,10.0833333333333,4.296875,66.76,160.083995819092,2.49307479224377,41.1111
InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29,0.0,3.0,8.0,0.2,2.9067,1.0,9.0,13.0666666666667,5.36507936507936,41.82,190.136995315552,4.16528925619835,61.7578
InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.0,1.0,4.0,0.1,1.4714,1.0,5.0,8.1,3.40828402366864,43.09,126.093997001648,2.28571428571429,40.8589
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0,3.0,7.0,0.25,1.4455,1.0,8.0,10.0833333333333,4.88888888888889,52.32,154.103996276855,3.11418685121107,46.8109
InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,0.0,2.0,5.0,0.166666666666667,2.5839,0.0,6.0,10.0833333333333,4.296875,62.89,181.533995628357,2.49307479224377,45.6615
InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,0.0,1.0,4.0,0.111111111111111,0.0501,0.0,5.0,7.11111111111111,3.2396694214876,40.13,116.074996948242,2.0,31.459
InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.0,1.0,2.0,0.25,0.0268000000000002,1.0,3.0,5.0,2.25,27.64,62.0509986877441,4.0,24.7751
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.0,2.0,4.0,0.181818181818182,1.9305,0.0,5.0,9.09090909090909,4.13265306122449,62.89,146.080996513367,2.21453287197232,40.6515
InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,0.0,0.0,4.0,0.0,3.3018,0.0,5.0,7.11111111111111,2.72222222222222,0.0,154.982995986938,1.70414201183432,41.199
InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,0.0,1.0,5.0,0.0833333333333333,3.8494,0.0,6.0,10.0833333333333,3.80622837370242,17.07,218.445994377136,2.04081632653061,51.4765
InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.0,7.0,8.0,0.7,3.326,0.0,9.0,11.0,8.1,17.07,136.108996391296,10.0,48.674
InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,0.0,1.0,4.0,0.1,1.2756,3.0,5.0,8.1,3.40828402366864,64.31,130.081996917725,1.99111111111111,37.5643
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.0,0.0,2.0,0.0,-0.3881,1.0,3.0,4.0,3.0,20.23,52.0319986343384,4.0,15.9188
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,0.0,3.0,6.0,0.25,1.5689,1.0,7.0,10.0833333333333,4.88888888888889,46.53,156.095995903015,2.77777777777778,44.0633
InChI%3D1S%2FC20H34O%2Fc1-7-19%285%2C21%2914-11-16-15%282%299-10-17-18%283%2C4%2912-8-13-20%2816%2C17%296%2Fh7%2C16-17%2C21H%2C1-2%2C8-14H2%2C3-6H3%2Ft16-%2C17%3F%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0,4.0,8.0,0.181818181818182,5.5024,1.0,9.0,17.3553719008264,5.89387755102041,20.23,256.218993186951,3.34710743801653,91.1478
InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,1.0,4.0,0.1,1.8833,0.0,5.0,8.1,2.93877551020408,0.0,122.105997085571,2.28571428571429,46.008
InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,1.0,2.0,5.0,0.222222222222222,-1.1714,3.0,6.0,7.11111111111111,3.92,48.69,114.08699798584,2.3801652892562,36.3506
InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,0.0,1.0,4.0,0.111111111111111,4.7574,0.0,5.0,10.0,4.0,0.0,260.761993408203,3.11111111111111,49.17
InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.0,4.0,7.0,0.307692307692308,2.3059,0.0,8.0,11.0769230769231,5.671875,26.3,164.118995666504,4.1522491349481,51.052
InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,1.0,2.0,0.333333333333333,0.2175,1.0,3.0,4.0,3.0,20.23,75.4739980697632,4.0,17.8058
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,2.0,0.0,1.6866,0.0,3.0,4.16666666666667,2.22222222222222,0.0,72.0659980773926,1.33333333333333,26.442
InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,0.0,4.0,0.0,3.6797,1.0,5.0,8.1,2.93877551020408,20.23,327.776995658875,1.75,51.2068
InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,2.0,7.0,0.133333333333333,2.9176,0.0,8.0,10.5155555555556,5.18559556786704,17.07,172.141995429993,2.75,56.3165
InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.0,6.0,7.0,0.666666666666667,2.1298,0.0,8.0,10.0,7.11111111111111,26.3,128.085996627808,7.0,40.775
InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,0.0,2.0,3.0,0.25,3.3166,0.0,4.0,9.0,2.31952662721893,25.3,128.154998779297,8.0,47.097
InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,0.0,4.0,8.0,0.266666666666667,0.842,1.0,9.0,13.0666666666667,5.915,78.62,198.112995147705,3.2256,53.5334
InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,0.0,4.0,5.0,0.571428571428571,0.3166,0.0,6.0,8.0,5.14285714285714,40.13,104.063997268677,7.2,29.8355
InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.0,2.0,3.0,0.333333333333333,1.5574,1.0,4.0,7.0,2.34375,20.23,88.0649976730347,2.66666666666667,31.2058
InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,0.0,4.0,5.0,0.666666666666667,1.559,1.0,6.0,7.0,6.0,20.23,88.0649976730347,6.0,31.2278
InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.0,2.0,3.0,0.4,0.5694,0.0,4.0,6.0,3.2,26.3,80.0419979095459,5.33333333333333,22.307
InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.0,1.0,2.0,0.2,1.2314,0.0,3.0,6.0,2.22222222222222,17.07,76.0539979934692,3.0,25.519
InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,2.0,1.0,5.0,0.0769230769230769,2.0004,1.0,6.0,8.59171597633136,3.80622837370242,17.33,148.123996734619,1.8595041322314,47.5849
InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.0,3.0,7.0,0.230769230769231,1.9046,0.0,8.0,11.0769230769231,5.0242214532872,72.12,174.090995788574,3.0,46.6035
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0,5.0,5.0,0.625,2.1951,1.0,6.0,9.0,6.125,20.23,112.086997032166,4.5,40.3918
InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.0,9.0,10.0,0.75,4.1062,0.0,11.0,13.0,10.0833333333333,17.07,160.130995750427,12.0,57.908
InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,0.0,2.0,6.0,0.166666666666667,3.0798,1.0,7.0,10.0833333333333,3.80622837370242,20.23,148.119996070862,2.49307479224377,51.4238
InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,0.0,2.0,5.0,0.2,3.0684,0.0,6.0,8.1,4.0,0.0,143.551996231079,2.28571428571429,46.09
InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,0.0,5.0,0.0,2.47308,1.0,6.0,9.09090909090909,3.6,44.02,367.890995979309,1.97530864197531,58.2558
InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,1.0,4.0,0.0833333333333333,2.4267,1.0,5.0,10.0833333333333,3.39506172839506,26.02,174.075994491577,2.49307479224377,35.8144
InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,0.0,4.0,6.0,0.235294117647059,3.7685,1.0,7.0,15.0588235294118,6.25,111.87,228.11899471283,3.48444444444444,64.4568
InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,1.0,2.0,6.0,0.153846153846154,0.9952,1.0,7.0,8.59171597633136,4.296875,24.39,148.123996734619,2.49307479224377,45.0881
InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.0,1.0,2.0,0.333333333333333,-2.5298,2.0,3.0,4.0,3.0,55.28,52.0359992980957,4.0,19.7782
InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,0.0,2.0,9.0,0.0909090909090909,6.0373,2.0,10.0,17.3553719008264,6.24567474048443,40.46,353.974990844727,3.34710743801653,88.3816
InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,1.0,0.0,2.0,0.0,2.5106,0.0,3.0,4.16666666666667,1.63265306122449,28.24,160.014999389648,0.979591836734694,32.019
InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.0,0.0,4.0,0.0,2.52008,0.0,5.0,8.1,3.40828402366864,23.79,145.547996520996,1.75,40.904
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,0.0,2.0,0.0,2.5017,0.0,3.0,5.0,2.25,0.0,130.380996704102,4.0,25.642
InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,0.0,3.0,8.0,0.2,1.9836,1.0,9.0,13.0666666666667,5.915,45.06,192.132995605469,3.8109640831758,62.1218
InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,1.0,6.0,8.0,0.333333333333333,5.3687,0.0,9.0,16.0555555555556,6.9632,82.48,339.502995491028,4.56599286563615,77.658
InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0,2.0,6.0,0.181818181818182,1.8615,1.0,7.0,9.09090909090909,4.13265306122449,43.09,138.104996681213,2.5,45.4759
InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.0,1.0,2.0,0.25,0.6347,1.0,3.0,5.0,2.25,20.23,64.0429983139038,4.0,21.9238
InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.0,7.0,8.0,0.777777777777778,3.2728,0.0,9.0,10.0,9.0,50.6,160.22200012207,9.14285714285714,55.232
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,1.0,0.0,2.0,0.0,1.0816,0.0,3.0,4.16666666666667,2.22222222222222,12.89,74.0619983673096,1.33333333333333,24.237
InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.0,3.0,4.0,0.6,0.4185,1.0,5.0,6.0,5.0,27.64,74.0619983673096,5.33333333333333,29.4141
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,2.0,3.0,0.4,2.0714,0.0,4.0,6.0,3.2,0.0,142.391996383667,3.0,31.081
InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,0.0,2.0,6.0,0.2,2.3447,1.0,7.0,8.1,4.0,20.23,124.097996711731,2.6508875739645,42.1018
InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,0.0,3.0,5.0,0.2,2.4072,1.0,6.0,13.0666666666667,5.36507936507936,92.35,269.99399471283,2.57142857142857,56.5683
InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,0.0,5.0,0.0,2.57068,1.0,6.0,9.09090909090909,3.6,44.02,184.988995552063,1.97530864197531,42.8418
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%29,0.0,2.0,7.0,0.153846153846154,3.9914,1.0,8.0,11.0769230769231,5.0242214532872,32.59,209.010994911194,3.32409972299169,56.4768
InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.0,5.0,6.0,0.714285714285714,1.9491,1.0,7.0,8.0,7.0,20.23,100.0759973526,7.2,35.8448
InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.0,0.0,5.0,0.0,2.0119,0.0,6.0,9.55102040816327,3.63,34.14,164.118995666504,1.64609053497942,48.86
InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,0.0,0.0,3.0,0.0,2.9934,0.0,4.0,6.125,2.52,0.0,142.971996307373,1.8,36.462
InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.0,9.0,10.0,0.818181818181818,2.7591,1.0,11.0,12.0,11.0,27.64,146.127996444702,11.1111111111111,57.1161
InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,0.0,1.0,4.0,0.1,2.2916,0.0,5.0,8.1,3.40828402366864,17.07,154.526995658875,1.75,36.7975
InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,1.0,4.0,7.0,0.25,1.6093,1.0,8.0,14.0625,5.55765595463138,85.08,208.131995201111,2.48828125,54.7597
InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,0.0,2.0,7.0,0.142857142857143,3.4789,0.0,8.0,9.55102040816327,5.0242214532872,9.23,160.130995750427,3.0,52.958
InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,0.0,6.0,10.0,0.428571428571429,3.2279,1.0,11.0,12.0714285714286,7.3125,35.25,174.13799571991,5.48096885813149,60.4914
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,0.0,0.0,4.0,0.0,4.0058,1.0,5.0,9.09090909090909,3.1640625,20.23,229.876994132996,1.6,48.1468
InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.0,6.0,7.0,0.6,0.5027,0.0,8.0,11.0,6.69421487603306,52.6,148.072996139526,6.4,37.883
InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,1.0,0.0,5.0,0.0,1.27568,1.0,6.0,9.09090909090909,3.6,56.91,140.10099697113,1.97530864197531,40.0908
InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,1.0,4.0,7.0,0.25,1.7368,2.0,8.0,14.0625,5.55765595463138,82.25,208.131995201111,3.02972651605232,56.702
InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.0,7.0,7.0,0.7,2.045,0.0,8.0,11.0,8.1,20.31,138.104996681213,6.4,47.453
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,1.0,0.0,1.9864,0.0,2.0,4.0,1.33333333333333,0.0,118.369997024536,0.0,21.347
InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,0.0,4.0,7.0,0.285714285714286,2.0509,1.0,8.0,12.0714285714286,5.77777777777778,40.54,178.125995635986,2.99432892249527,57.0553
InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,0.0,0.0,4.0,0.0,1.86668,0.0,5.0,7.11111111111111,3.2396694214876,23.79,110.094997406006,1.70414201183432,35.894
InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,0.0,3.0,4.0,0.428571428571429,3.1846,0.0,5.0,8.0,3.9375,50.6,136.200000762939,7.2,45.454
InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,0.0,1.0,4.0,0.111111111111111,1.57,2.0,5.0,7.11111111111111,3.2396694214876,44.08,114.082997322083,2.0,35.8995
InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,0.0,3.0,6.0,0.25,1.4455,1.0,7.0,10.0833333333333,4.88888888888889,52.32,154.103996276855,3.11418685121107,46.8109
InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,0.0,10.0,13.0,0.5,3.6004,0.0,14.0,18.05,10.6875,52.6,256.171993255615,7.02551020408163,76.823
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,1.0,0.0,2.0,0.0,0.7181,1.0,3.0,4.16666666666667,1.63265306122449,28.68,76.0579986572266,0.979591836734694,23.3247
InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,1.0,1.0,4.0,0.125,1.644,0.0,5.0,6.125,3.11111111111111,12.89,98.0839977264404,1.8,33.615
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,0.0,2.0,0.0,3.0682,0.0,3.0,6.0,2.22222222222222,0.0,165.833995819092,3.0,30.438
InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,0.0,4.0,7.0,0.363636363636364,3.4193,0.0,8.0,9.09090909090909,5.625,0.0,132.12099647522,3.78698224852071,49.671
InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,0.0,0.0,3.0,0.0,1.7006,1.0,4.0,6.125,2.52,20.23,100.0759973526,1.48760330578512,32.8438
InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,0.0,3.0,9.0,0.166666666666667,2.1936,2.0,10.0,13.4320987654321,6.25,72.55,218.146994590759,3.72889417360285,63.9197
InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.0,7.0,8.0,0.777777777777778,3.2728,0.0,9.0,10.0,9.0,50.6,160.22200012207,9.14285714285714,55.232
InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.0,4.0,5.0,0.5,0.0979999999999999,1.0,6.0,9.0,4.83950617283951,46.53,120.062996864319,4.5,32.8588
InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,0.0,1.0,4.0,0.0909090909090909,2.7297,1.0,5.0,9.09090909090909,3.6,37.3,275.882995605469,1.97530864197531,48.8943
InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0.0,4.0,0.0,2.0313,1.0,5.0,6.125,2.52,26.02,165.976997375488,1.8,38.5544
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,1.0,2.0,0.2,2.5938,0.0,3.0,6.0,2.22222222222222,0.0,165.833995819092,3.0,30.988
InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,0.0,1.0,5.0,0.1,2.061,0.0,6.0,8.1,3.40828402366864,3.24,122.105997085571,2.28571428571429,45.506
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,3.0,6.0,0.333333333333333,1.2432,1.0,7.0,10.0,5.76,79.48,152.13399887085,5.53086419753086,43.6968
InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,0.0,2.0,5.0,0.166666666666667,2.5179,0.0,6.0,10.0833333333333,3.80622837370242,17.07,169.080994606018,2.77777777777778,36.8315
InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,0.0,0.0,3.0,0.0,2.0456,1.0,4.0,6.125,2.52,20.23,123.517996788025,1.48760330578512,33.1168
InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,0.0,7.0,8.0,0.777777777777778,3.699,0.0,9.0,10.0,9.0,0.0,120.109996795654,9.14285714285714,48.096
InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.0,3.0,6.0,0.272727272727273,2.0483,0.0,7.0,9.09090909090909,4.79289940828402,26.3,140.096996307373,3.26530612244898,43.162
InChI%3D1S%2FC17H18O2%2Fc1-17%282%2C3%2914-7-9-15%2810-8-14%2919-16-6-4-5-13%2811-16%2912-18%2Fh4-12H%2C1-3H3,0.0,4.0,10.0,0.2,4.5889,0.0,11.0,15.39,6.63520408163265,26.3,236.184993743896,4.5,77.0455
InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.0,4.0,5.0,0.571428571428571,1.3496,0.0,6.0,8.0,5.14285714285714,26.3,104.063997268677,7.2,31.541
InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,0.0,0.0,4.0,0.0,1.7512,2.0,5.0,7.11111111111111,2.72222222222222,40.46,139.516996383667,1.70414201183432,34.7816
InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,0.0,1.0,4.0,0.125,0.4285,1.0,5.0,6.125,3.11111111111111,27.64,98.0839977264404,1.8,35.1681
InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.0,2.0,3.0,0.285714285714286,1.6593,1.0,4.0,8.0,3.11111111111111,20.23,100.0759973526,2.8125,35.6828
InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.0,1.0,2.0,0.25,-2.1413,2.0,3.0,5.0,2.25,55.28,64.0469989776611,4.0,24.3732
InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,1.0,2.0,5.0,0.153846153846154,0.2478,0.0,6.0,11.0769230769231,4.48148148148148,72.71,188.166997909546,2.08333333333333,47.5494
InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,0.0,1.0,5.0,0.1,2.8059,0.0,6.0,8.1,3.40828402366864,17.07,170.981995582581,1.99111111111111,41.8495
InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,1.0,3.0,6.0,0.3,1.0065,1.0,7.0,8.1,4.7603305785124,33.12,126.093997001648,3.11111111111111,39.6438
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,1.0,0.0,1.4215,0.0,2.0,3.0,2.0,0.0,82.9169979095459,0.0,16.573
InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,0.0,5.0,6.0,0.714285714285714,2.4926,0.0,7.0,8.0,7.0,50.6,136.200000762939,7.2,45.998
InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.0,4.0,4.0,0.571428571428571,-1.0966,2.0,5.0,8.0,5.14285714285714,24.67,102.071997642517,3.6734693877551,36.1315
InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.0,1.0,5.0,0.1,2.2571,0.0,6.0,8.1,3.40828402366864,45.82,137.068996429443,2.28571428571429,35.222
InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,0.0,1.0,2.0,0.166666666666667,1.6215,0.0,3.0,7.0,1.85185185185185,17.07,88.0649976730347,2.66666666666667,30.136
InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,0.0,4.0,6.0,0.266666666666667,1.915,0.0,7.0,13.0666666666667,5.915,44.76,196.116994857788,2.76543209876543,56.1025
InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.0,10.0,11.0,0.769230769230769,4.4963,0.0,12.0,14.0,11.0769230769231,17.07,172.141995429993,13.0909090909091,62.525
InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,0.0,3.0,4.0,0.6,2.5866,0.0,5.0,6.0,5.0,0.0,72.0659980773926,5.33333333333333,29.816
InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,0.0,1.0,4.0,0.0909090909090909,4.4696,0.0,5.0,9.09090909090909,3.6,0.0,225.888994216919,1.97530864197531,50.909
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0,5.0,7.0,0.384615384615385,0.3115,1.0,8.0,14.0,7.3125,99.79,206.161997795105,5.48096885813149,56.7168
InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,1.0,2.0,8.0,0.125,3.0751,0.0,9.0,11.484375,5.36507936507936,29.96,254.041995048523,2.98224852071006,61.8115
InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.0,0.0,3.0,0.0,2.4017,0.0,4.0,7.63888888888889,1.83673469387755,17.07,136.108996391296,0.665972944849116,44.236
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,0.0,3.0,0.0,1.2688,1.0,4.0,5.14285714285714,2.34375,26.02,86.072998046875,1.5,30.8544