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

SMILES,HydrophobicGroups,HeteroCycles,NumberOfHal,MolarRefractivity,ZagrebIndex1,RotatableBonds,KierShape1,FractionRotatableBonds,MolecularWeight,LogP,KierShape2,HBD1,KierShape3,GraphShapeCoefficient,HBA1,TopologicalDiameter,PolarSurfaceArea,HeavyBonds,HBA2
InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,0.0,0.0,0.0,59.0324,62.0,2.0,11.0769230769231,0.153846153846154,158.138996124268,3.5156,4.48148148148148,1.0,2.47933884297521,5.0,1.0,6.0,26.02,13.0,1.0
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,0.0,0.0,43.948,50.0,0.0,6.69421487603306,0.0,120.109996795654,2.8398,2.93877551020408,0.0,1.38271604938272,4.0,0.0,5.0,0.0,11.0,0.0
InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.0,0.0,5.0,86.1928,106.0,3.0,16.3718820861678,0.142857142857143,361.417990684509,5.5995,6.01171875,1.0,3.27662105889352,9.0,1.0,10.0,20.23,21.0,1.0
InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,6.0,0.0,1.0,47.17,30.0,6.0,9.0,0.75,175.991996765137,3.7418,8.0,0.0,8.0,7.0,0.0,8.0,0.0,8.0,0.0
InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,0.0,0.0,0.0,42.3163,56.0,2.0,10.0833333333333,0.166666666666667,162.079996109009,1.6361,4.296875,1.0,2.49307479224377,5.0,4.0,6.0,83.12,12.0,2.0
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%29,1.0,1.0,0.0,58.317,88.0,2.0,13.4320987654321,0.111111111111111,220.142994880676,1.2522,5.32544378698225,2.0,2.29072315558802,7.0,5.0,8.0,82.25,18.0,5.0
InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,0.0,0.0,0.0,42.0078,44.0,2.0,8.1,0.2,124.097996711731,2.1207,4.0,1.0,2.28571428571429,5.0,1.0,6.0,20.23,10.0,1.0
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,0.0,0.0,0.0,44.6633,54.0,3.0,10.0833333333333,0.25,156.095995903015,1.6034,4.88888888888889,1.0,2.77777777777778,6.0,3.0,7.0,46.53,12.0,3.0
InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,3.0,0.0,0.0,29.0918,30.0,0.0,5.14285714285714,0.0,88.0649976730347,1.3114,2.34375,1.0,1.5,3.0,1.0,4.0,20.23,7.0,1.0
InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,0.0,0.0,1.0,36.8395,40.0,1.0,7.11111111111111,0.111111111111111,135.52899646759,2.1525,3.2396694214876,0.0,2.0,5.0,1.0,6.0,17.07,9.0,1.0
InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,0.0,0.0,64.598,66.0,3.0,10.5155555555556,0.2,208.265998840332,4.486,5.77777777777778,0.0,3.59183673469388,8.0,2.0,9.0,50.6,15.0,2.0
InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.0,1.0,0.0,28.974,30.0,0.0,5.14285714285714,0.0,86.072998046875,1.39,2.34375,0.0,1.5,3.0,1.0,4.0,12.89,7.0,1.0
InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,0.0,1.0,1.0,34.762,36.0,0.0,6.125,0.0,121.525997161865,1.1645,2.52,0.0,1.48760330578512,3.0,0.0,4.0,3.88,8.0,0.0
InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,0.0,0.0,0.0,39.0228,42.0,3.0,8.1,0.3,128.085996627808,1.0577,4.7603305785124,1.0,3.11111111111111,6.0,2.0,7.0,29.46,10.0,2.0
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%2C1-3H3,6.0,0.0,0.0,102.6435,104.0,21.0,26.0,0.84,359.164992332458,4.5944,19.7530864197531,0.0,18.1728395061728,15.0,7.0,16.0,82.26,25.0,7.0
InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.0,0.0,0.0,44.9335,54.0,3.0,10.0833333333333,0.25,156.095995903015,1.5163,4.88888888888889,0.0,2.49307479224377,6.0,3.0,7.0,35.53,12.0,3.0
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,6.0,40.58,38.0,1.0,8.0,0.142857142857143,236.739994049072,3.7268,1.75,0.0,2.22222222222222,2.0,0.0,3.0,0.0,7.0,0.0
InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,0.0,0.0,4.0,27.2488,48.0,2.0,10.0,0.222222222222222,152.045994758606,1.6577,2.56,1.0,1.99111111111111,3.0,1.0,4.0,20.23,9.0,1.0
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.0,0.0,0.0,70.2438,84.0,2.0,14.0625,0.125,196.163994789124,4.2956,4.3491124260355,1.0,3.25,5.0,1.0,6.0,20.23,16.0,1.0
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,0.0,0.0,29.7716,36.0,0.0,6.125,0.0,104.063997268677,1.0978,2.52,2.0,1.48760330578512,3.0,2.0,4.0,40.46,8.0,2.0
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0,0.0,2.0,45.9195,52.0,1.0,9.09090909090909,0.0909090909090909,184.988995552063,2.8768,3.6,2.0,1.97530864197531,4.0,2.0,5.0,44.08,11.0,2.0
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%2C9H2,0.0,2.0,0.0,91.1036,138.0,2.0,18.3673469387755,0.0714285714285714,324.202991485596,2.9014,7.55264723378941,2.0,3.45303210463734,11.0,4.0,12.0,100.88,28.0,6.0
InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.0,0.0,1.0,16.333,10.0,0.0,4.0,0.0,73.4819984436035,0.74878,3.0,0.0,4.0,2.0,1.0,3.0,23.79,3.0,1.0
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%29,0.0,1.0,0.0,34.271,56.0,2.0,10.0833333333333,0.166666666666667,162.079996109009,-2.1914,4.296875,0.0,2.77777777777778,5.0,3.0,6.0,93.15,12.0,5.0
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,0.0,0.0,53.5428,64.0,1.0,9.55102040816327,0.0714285714285714,160.130995750427,3.0592,4.48148148148148,1.0,2.26843100189036,6.0,1.0,7.0,20.23,14.0,1.0
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%2C1-5H3,0.0,0.0,0.0,72.8347,72.0,12.0,18.0,0.705882352941177,234.145994186401,0.299300000000001,12.0554016620499,1.0,9.6,9.0,4.0,10.0,41.36,17.0,4.0
InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.0,0.0,0.0,45.9185,50.0,2.0,9.09090909090909,0.181818181818182,136.108996391296,2.6225,4.13265306122449,0.0,2.5,6.0,1.0,7.0,17.07,11.0,1.0
InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,5.0,0.0,0.0,34.683,30.0,3.0,8.0,0.428571428571429,100.0759973526,1.8675,3.9375,0.0,2.8125,4.0,1.0,5.0,17.07,7.0,1.0
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%29,6.0,0.0,0.0,80.7108,82.0,9.0,17.0526315789474,0.473684210526316,238.180994033813,5.0338,10.7479338842975,1.0,8.0,12.0,3.0,13.0,41.82,19.0,3.0
InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,2.0,0.0,1.0,28.702,14.0,2.0,5.0,0.5,127.947998046875,2.1814,4.0,0.0,4.0,3.0,0.0,4.0,0.0,4.0,0.0
InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,4.0,0.0,0.0,45.298,40.0,7.0,11.0,0.7,140.096996307373,2.2959,8.1,0.0,7.90123456790123,8.0,2.0,9.0,26.3,10.0,2.0
InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,2.0,0.0,0.0,54.4862,62.0,1.0,10.0833333333333,0.0833333333333333,148.123996734619,0.1977,3.04709141274238,2.0,2.77777777777778,5.0,0.0,6.0,55.28,12.0,0.0
InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.0,0.0,2.0,52.874,74.0,2.0,11.484375,0.125,198.126994132996,3.7571,5.36507936507936,0.0,3.5,9.0,1.0,10.0,9.23,16.0,1.0
InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,3.0,0.0,0.0,25.589,18.0,3.0,6.0,0.6,76.0539979934692,1.3755,5.0,0.0,5.33333333333333,4.0,1.0,5.0,17.07,5.0,1.0
InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.0,0.0,0.0,50.8454,60.0,3.0,11.0769230769231,0.230769230769231,172.098996162415,2.0989,5.0242214532872,1.0,3.0,6.0,4.0,7.0,81.07,13.0,2.0
InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,2.0,0.0,0.0,55.232,34.0,7.0,10.0,0.777777777777778,160.22200012207,3.2728,9.0,0.0,9.14285714285714,8.0,2.0,9.0,50.6,9.0,2.0
InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,1.0,0.0,1.0,24.085,10.0,1.0,4.0,0.333333333333333,115.93699836731,1.7913,3.0,0.0,4.0,2.0,0.0,3.0,0.0,3.0,0.0
InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,6.0,0.0,0.0,27.702,24.0,0.0,4.16666666666667,0.0,72.0659980773926,2.3406,2.22222222222222,0.0,1.33333333333333,2.0,0.0,3.0,0.0,6.0,0.0
InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,1.0,0.0,0.0,15.904,10.0,0.0,4.0,0.0,50.0399990081787,0.91998,3.0,0.0,4.0,2.0,1.0,3.0,23.79,3.0,1.0
InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.0,1.0,1.0,30.9118,36.0,0.0,6.125,0.0,125.513997077942,1.4406,2.52,1.0,1.48760330578512,3.0,2.0,4.0,33.12,8.0,2.0
InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.0,0.0,0.0,58.4305,64.0,4.0,12.0714285714286,0.285714285714286,174.13799571991,2.477,5.77777777777778,0.0,3.27272727272727,6.0,2.0,7.0,20.31,14.0,2.0
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,0.0,0.0,26.762,24.0,1.0,6.0,0.2,76.0539979934692,1.4313,1.63265306122449,0.0,5.33333333333333,2.0,1.0,3.0,9.23,5.0,1.0
InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,0.0,0.0,0.0,58.7248,72.0,2.0,11.484375,0.125,188.144995689392,3.8076,5.915,1.0,3.8109640831758,9.0,3.0,10.0,44.95,16.0,3.0
InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,0.0,0.0,2.0,30.58,20.0,2.0,6.0,0.4,118.949996948242,2.0202,3.2,0.0,3.0,3.0,0.0,4.0,0.0,5.0,0.0
InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,0.0,0.0,0.0,77.791,82.0,11.0,19.0,0.611111111111111,311.21199798584,2.7724,9.8336483931947,0.0,7.3728,8.0,8.0,9.0,138.26,18.0,8.0
InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,10.0,0.0,0.0,41.662,60.0,0.0,5.625,0.0,120.109996795654,2.8326,1.77777777777778,0.0,0.777777777777778,3.0,0.0,4.0,0.0,12.0,0.0
InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,4.0,0.0,0.0,38.928,34.0,5.0,10.0,0.555555555555556,124.101997375488,2.37416,9.0,0.0,9.14285714285714,8.0,2.0,9.0,47.58,9.0,2.0
InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,0.0,0.0,2.0,46.4665,52.0,1.0,9.09090909090909,0.0909090909090909,182.992995262146,3.196,3.6,0.0,2.21453287197232,5.0,1.0,6.0,17.07,11.0,1.0
InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,3.0,0.0,0.0,30.206,24.0,3.0,7.0,0.5,88.0649976730347,1.7656,4.16666666666667,0.0,6.0,4.0,1.0,5.0,17.07,6.0,1.0
InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0,0.0,0.0,56.1667,62.0,2.0,9.55102040816327,0.142857142857143,158.138996124268,3.4302,5.0242214532872,1.0,3.0,7.0,1.0,8.0,12.03,14.0,0.0
InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,0.0,0.0,0.0,42.3178,48.0,0.0,8.1,0.0,124.097996711731,2.3174,2.93877551020408,1.0,1.75,4.0,1.0,5.0,20.23,10.0,1.0
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InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,0.0,0.0,4.0,67.632,56.0,2.0,10.0833333333333,0.166666666666667,415.703994750977,5.2634,4.296875,0.0,2.49307479224377,4.0,0.0,5.0,0.0,12.0,0.0
InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0,0.0,0.0,46.0705,54.0,3.0,10.0833333333333,0.25,152.107995986938,1.8484,4.88888888888889,0.0,3.515625,6.0,2.0,7.0,34.14,12.0,2.0
InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,0.0,0.0,1.0,35.8644,36.0,0.0,6.125,0.0,121.525997161865,1.9222,2.52,1.0,1.48760330578512,3.0,1.0,4.0,26.02,8.0,1.0
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,0.0,0.0,4.0,48.1468,54.0,0.0,9.09090909090909,0.0,229.876994132996,4.0058,3.1640625,1.0,1.6,4.0,1.0,5.0,20.23,11.0,1.0
InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.0,2.0,0.0,30.3658,42.0,0.0,4.83950617283951,0.0,100.079998016357,-0.0782,1.75,2.0,0.8,2.0,0.0,3.0,8.88,9.0,0.0
InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,0.0,0.0,3.0,59.116,74.0,2.0,13.0666666666667,0.133333333333333,270.434993743896,4.5096,4.88842975206612,0.0,2.57142857142857,5.0,4.0,6.0,91.64,15.0,0.0
InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.0,0.0,0.0,68.5695,76.0,4.0,12.4567474048443,0.235294117647059,216.219996452332,4.0012,6.66666666666667,0.0,4.42361111111111,9.0,1.0,10.0,36.28,17.0,1.0
InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,0.0,0.0,2.0,47.8015,56.0,2.0,10.0833333333333,0.166666666666667,198.991994857788,2.78,4.296875,0.0,2.49307479224377,5.0,2.0,6.0,26.3,12.0,2.0
InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.0,0.0,1.0,75.28,82.0,7.0,16.0555555555556,0.388888888888889,249.611993789673,2.9871,8.22684310018904,0.0,3.99583766909469,6.0,3.0,7.0,29.54,18.0,3.0
InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,0.0,0.0,0.0,46.008,48.0,1.0,8.1,0.1,122.105997085571,1.8833,2.93877551020408,0.0,2.28571428571429,4.0,0.0,5.0,0.0,10.0,0.0
InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,0.0,3.0,66.2578,48.0,0.0,8.1,0.0,468.776995658875,3.206,2.93877551020408,1.0,1.75,4.0,1.0,5.0,20.23,10.0,1.0
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,2.0,21.44,10.0,1.0,4.0,0.333333333333333,94.9279975891113,1.464,3.0,0.0,4.0,2.0,0.0,3.0,0.0,3.0,0.0
InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.0,0.0,0.0,42.9985,48.0,3.0,9.09090909090909,0.272727272727273,140.096996307373,1.8978,4.79289940828402,0.0,2.84444444444444,7.0,2.0,8.0,26.3,11.0,2.0
InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,0.0,0.0,57.6935,68.0,2.0,10.5155555555556,0.133333333333333,192.197997093201,3.719,5.18559556786704,0.0,2.75,7.0,1.0,8.0,36.28,15.0,1.0
InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,3.0,0.0,0.0,26.6108,18.0,3.0,6.0,0.6,76.0539979934692,1.1689,5.0,1.0,5.33333333333333,4.0,1.0,5.0,20.23,5.0,1.0
InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0.0,1.0,30.8124,36.0,0.0,6.125,0.0,105.070997238159,1.4079,2.52,1.0,1.8,4.0,1.0,5.0,26.02,8.0,1.0
InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.0,0.0,0.0,28.2418,28.0,4.0,8.0,0.571428571428571,108.051997184753,-0.2921,5.14285714285714,1.0,5.0,5.0,3.0,6.0,46.53,7.0,3.0
InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,0.0,0.0,5.0,30.6444,60.0,0.0,10.0833333333333,0.0,181.062994003296,1.9643,3.39506172839506,1.0,1.5625,4.0,1.0,5.0,26.02,12.0,1.0
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-1,5.0,1.0,0.0,59.2827,82.0,5.0,15.0588235294118,0.294117647058824,220.142994880676,1.7754,6.25,1.0,2.87970615243343,7.0,4.0,8.0,85.08,17.0,5.0
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%2C5H2,0.0,0.0,2.0,69.0396,86.0,2.0,13.4320987654321,0.111111111111111,259.046993255615,3.9954,5.76,2.0,3.48444444444444,7.0,2.0,8.0,40.46,18.0,2.0
InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,6.0,0.0,0.0,44.057,36.0,6.0,10.0,0.666666666666667,124.097996711731,2.9359,7.11111111111111,0.0,7.0,7.0,1.0,8.0,17.07,9.0,1.0
InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,0.0,1.0,42.907,48.0,6.0,12.0,0.545454545454545,183.525995254517,0.72,6.50887573964497,0.0,4.59183673469388,7.0,4.0,8.0,52.6,11.0,4.0
InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,0.0,0.0,3.0,36.5878,38.0,1.0,8.0,0.142857142857143,170.401995658875,2.1275,1.75,1.0,2.22222222222222,2.0,1.0,3.0,20.23,7.0,1.0
InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,0.0,0.0,1.0,66.79,84.0,3.0,13.4320987654321,0.166666666666667,241.588994026184,4.5637,6.25,0.0,3.72889417360285,8.0,3.0,9.0,55.05,18.0,1.0
InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,2.0,0.0,0.0,31.1118,24.0,3.0,7.0,0.5,88.0649976730347,1.3334,4.16666666666667,1.0,3.84,4.0,1.0,5.0,20.23,6.0,1.0
InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,0.0,1.0,5.0,49.287,54.0,0.0,9.09090909090909,0.0,251.326993942261,4.3486,3.1640625,0.0,1.6,4.0,1.0,5.0,12.89,11.0,1.0
InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,10.0,0.0,0.0,61.7331,46.0,10.0,13.0,0.833333333333333,158.138996124268,3.1492,12.0,1.0,12.0,11.0,0.0,12.0,27.64,12.0,0.0
InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,0.0,0.0,2.0,44.6788,52.0,1.0,9.09090909090909,0.0909090909090909,186.980995178223,2.7076,3.6,1.0,1.97530864197531,5.0,2.0,6.0,29.46,11.0,2.0
InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.0,0.0,0.0,42.266,42.0,6.0,11.0,0.6,144.08499622345,1.1422,6.69421487603306,0.0,6.4,7.0,3.0,8.0,35.53,10.0,3.0
InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,6.0,0.0,1.0,52.334,72.0,0.0,8.59171597633136,0.0,216.01299571991,2.7751,2.07939508506616,0.0,0.73469387755102,3.0,1.0,4.0,17.07,13.0,1.0
InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,1.0,1.0,1.0,37.385,34.0,1.0,6.125,0.125,167.968997001648,1.9504,3.11111111111111,0.0,1.8,4.0,1.0,5.0,9.23,8.0,1.0
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,0.0,0.0,17.8744,12.0,0.0,4.0,0.0,52.0359992980957,-0.5783,1.33333333333333,1.0,0.0,1.0,2.0,2.0,29.26,3.0,2.0
InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,0.0,0.0,0.0,44.8458,52.0,1.0,9.09090909090909,0.0909090909090909,136.108996391296,1.5273,3.6,1.0,2.21453287197232,5.0,1.0,6.0,20.23,11.0,1.0
InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,4.0,0.0,0.0,60.968,62.0,11.0,16.0,0.733333333333333,208.127994537354,2.4532,11.484375,0.0,11.3244444444444,12.0,4.0,13.0,52.6,15.0,4.0
InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,0.0,0.0,0.0,58.3455,72.0,3.0,11.484375,0.1875,188.140995025635,3.2914,5.915,0.0,3.5,9.0,2.0,10.0,26.3,16.0,2.0
InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,7.0,0.0,0.0,43.6865,40.0,7.0,11.0,0.7,140.096996307373,1.4869,8.1,0.0,10.0,8.0,1.0,9.0,40.13,10.0,2.0
InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,0.0,1.0,0.0,27.1522,30.0,0.0,5.14285714285714,0.0,88.068998336792,0.6537,2.34375,2.0,1.5,3.0,0.0,4.0,33.22,7.0,0.0
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0,0.0,0.0,34.6588,40.0,1.0,7.11111111111111,0.111111111111111,116.074996948242,1.4008,3.2396694214876,1.0,2.0,5.0,2.0,6.0,29.46,9.0,2.0
InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,0.0,0.0,0.0,61.087,72.0,3.0,11.484375,0.1875,186.148995399475,2.9811,5.915,0.0,2.98224852071006,7.0,2.0,8.0,20.31,16.0,1.0
InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,0.0,1.0,0.0,33.0877,38.0,2.0,7.11111111111111,0.222222222222222,118.070997238159,-0.537,3.92,2.0,2.3801652892562,5.0,2.0,6.0,33.9,9.0,2.0
InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,0.0,0.0,25.1414,14.0,2.0,5.0,0.5,62.0509986877441,-0.4104,4.0,1.0,4.0,3.0,0.0,4.0,16.61,4.0,0.0
InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.0,0.0,1.0,22.4008,16.0,1.0,5.0,0.25,87.4849977493286,0.606,2.25,1.0,4.0,2.0,1.0,3.0,20.23,4.0,1.0
InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,0.0,0.0,0.0,55.867,58.0,3.0,11.0769230769231,0.230769230769231,162.126996040344,1.9647,5.671875,0.0,3.7037037037037,8.0,2.0,9.0,20.31,13.0,2.0
InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,7.0,0.0,0.0,43.606,34.0,6.0,10.0,0.666666666666667,122.105997085571,3.26058,9.0,0.0,9.14285714285714,8.0,1.0,9.0,23.79,9.0,1.0
InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,2.0,0.0,2.0,37.75,36.0,0.0,6.125,0.0,142.971996307373,2.7752,2.52,0.0,1.48760330578512,3.0,0.0,4.0,0.0,8.0,0.0
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,0.0,0.0,43.5046,50.0,1.0,9.09090909090909,0.0909090909090909,142.09299659729,2.0001,4.13265306122449,2.0,3.26530612244898,6.0,3.0,7.0,52.82,11.0,3.0
InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,1.0,0.0,2.0,35.291,22.0,4.0,7.0,0.666666666666667,130.960996627808,2.6343,6.0,0.0,6.0,5.0,0.0,6.0,0.0,6.0,0.0
InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.0,0.0,2.0,30.558,20.0,2.0,6.0,0.4,118.949996948242,2.0186,3.2,0.0,3.0,3.0,0.0,4.0,0.0,5.0,0.0
InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.0,1.0,1.0,30.9118,36.0,0.0,6.125,0.0,125.513997077942,1.4406,2.52,1.0,1.8,4.0,2.0,5.0,33.12,8.0,2.0
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,0.0,0.0,0.0,20.5358,14.0,1.0,5.0,0.25,64.0429983139038,0.00199999999999995,4.0,1.0,4.0,3.0,1.0,4.0,20.23,4.0,1.0
InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,0.0,1.0,1.0,33.984,36.0,0.0,6.125,0.0,121.525997161865,2.0434,2.52,0.0,1.8,3.0,1.0,4.0,12.89,8.0,1.0
InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,0.0,1.0,0.0,41.743,50.0,0.0,6.69421487603306,0.0,122.105997085571,2.2348,2.93877551020408,0.0,1.38271604938272,4.0,1.0,5.0,12.89,11.0,1.0
InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,0.0,0.0,0.0,46.8068,54.0,1.0,9.09090909090909,0.0909090909090909,136.108996391296,2.6897,3.1640625,1.0,2.5,5.0,1.0,6.0,20.23,11.0,1.0
InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.0,0.0,0.0,33.126,32.0,5.0,9.0,0.625,120.062996864319,0.586,6.125,0.0,8.0,6.0,3.0,7.0,35.53,8.0,3.0
InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,0.0,0.0,0.0,40.3119,46.0,1.0,8.1,0.1,128.089997291565,1.1522,3.40828402366864,3.0,1.99111111111111,4.0,3.0,5.0,70.1,10.0,3.0
InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,0.0,0.0,0.0,61.0045,68.0,6.0,13.0666666666667,0.4,211.091996192932,3.4527,6.55401662049861,0.0,4.57142857142857,7.0,3.0,8.0,45.34,15.0,3.0
InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.0,0.0,0.0,31.357,26.0,2.0,7.0,0.333333333333333,88.0649976730347,1.8198,3.06122448979592,0.0,6.0,3.0,1.0,4.0,9.23,6.0,1.0
InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,0.0,1.0,0.0,34.4645,44.0,2.0,8.1,0.2,130.081996917725,-1.276,4.0,0.0,3.11111111111111,5.0,1.0,6.0,44.01,10.0,2.0
InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,0.0,2.0,26.057,14.0,2.0,5.0,0.5,106.938997268677,1.8541,4.0,0.0,4.0,3.0,0.0,4.0,0.0,4.0,0.0
InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,0.0,0.0,0.0,36.9288,46.0,1.0,8.1,0.1,134.069996833801,1.8236,3.40828402366864,1.0,1.99111111111111,4.0,3.0,5.0,66.05,10.0,1.0
InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,4.0,0.0,0.0,34.823,28.0,4.0,8.0,0.571428571428571,100.0759973526,2.1557,5.14285714285714,0.0,7.2,5.0,1.0,6.0,17.07,7.0,1.0
InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,0.0,2.0,36.462,36.0,0.0,6.125,0.0,142.971996307373,2.9934,2.52,0.0,1.48760330578512,3.0,0.0,4.0,0.0,8.0,0.0
InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,2.0,0.0,0.0,21.9938,14.0,2.0,5.0,0.5,64.0429983139038,0.7788,4.0,1.0,4.0,3.0,1.0,4.0,20.23,4.0,1.0
InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,0.0,0.0,0.0,35.1591,46.0,1.0,8.1,0.1,132.073996543884,0.9103,3.40828402366864,2.0,1.99111111111111,5.0,3.0,6.0,57.53,10.0,3.0
InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,2.0,0.0,0.0,25.589,20.0,2.0,6.0,0.4,76.0539979934692,1.3755,3.2,0.0,3.0,3.0,1.0,4.0,17.07,5.0,1.0
InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,3.0,0.0,1.0,53.6088,56.0,4.0,11.0769230769231,0.307692307692308,189.556995391846,2.4885,6.45333333333333,1.0,4.6875,8.0,3.0,9.0,41.82,13.0,3.0
InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,0.0,0.0,1.0,31.7875,40.0,1.0,7.11111111111111,0.111111111111111,119.073996543884,1.6382,3.2396694214876,0.0,1.70414201183432,4.0,1.0,5.0,17.07,9.0,1.0
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%2C1H3,8.0,0.0,0.0,77.1684,72.0,9.0,15.0588235294118,0.529411764705882,206.182994842529,4.952,9.97229916897507,1.0,7.84,13.0,1.0,14.0,26.02,17.0,1.0
InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.0,0.0,0.0,36.042,36.0,3.0,9.0,0.375,116.074996948242,1.5141,3.92,0.0,4.5,4.0,2.0,5.0,26.3,8.0,2.0
InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,0.0,0.0,0.0,35.916,36.0,0.0,6.125,0.0,96.0879974365234,2.3034,2.52,0.0,1.48760330578512,3.0,0.0,4.0,0.0,8.0,0.0
InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,0.0,0.0,0.0,45.1287,42.0,3.0,8.1,0.3,122.105997085571,2.2845,4.7603305785124,1.0,3.11111111111111,6.0,1.0,7.0,12.03,10.0,1.0
InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,0.0,0.0,0.0,58.8218,68.0,4.0,13.0666666666667,0.266666666666667,194.124995231628,2.3964,6.55401662049861,1.0,4.57142857142857,7.0,4.0,8.0,51.05,15.0,4.0
InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,6.0,0.0,0.0,44.057,36.0,6.0,10.0,0.666666666666667,124.097996711731,2.9359,7.11111111111111,0.0,9.14285714285714,7.0,1.0,8.0,17.07,9.0,1.0
InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,0.0,0.0,1.0,35.9467,40.0,1.0,7.11111111111111,0.111111111111111,117.081996917725,1.8674,3.2396694214876,1.0,2.0,5.0,1.0,6.0,12.03,9.0,1.0
InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,6.0,0.0,0.0,40.4618,30.0,6.0,9.0,0.75,112.086997032166,2.3392,8.0,1.0,8.0,7.0,1.0,8.0,20.23,8.0,1.0
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,0.0,0.0,3.0,36.159,58.0,1.0,10.0833333333333,0.0833333333333333,167.088994979858,2.57708,3.80622837370242,0.0,2.49307479224377,4.0,1.0,5.0,23.79,12.0,1.0
InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,0.0,0.0,0.0,45.198,44.0,2.0,8.1,0.2,120.109996795654,2.8114,4.0,0.0,2.28571428571429,5.0,0.0,6.0,0.0,10.0,0.0
InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,0.0,0.0,3.0,41.472,42.0,0.0,7.11111111111111,0.0,178.424995422363,3.6468,2.72222222222222,0.0,1.70414201183432,4.0,0.0,5.0,0.0,9.0,0.0
InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0,0.0,0.0,50.003,48.0,3.0,9.09090909090909,0.272727272727273,134.116996765137,2.5328,4.79289940828402,0.0,2.5,5.0,1.0,6.0,3.24,11.0,1.0
InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,0.0,0.0,0.0,35.9887,34.0,1.0,6.125,0.125,98.0839977264404,1.7283,3.11111111111111,1.0,1.8,4.0,1.0,5.0,12.03,8.0,1.0
InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.0,0.0,0.0,25.979,26.0,2.0,7.0,0.333333333333333,92.0529975891113,0.5545,3.06122448979592,0.0,6.0,3.0,2.0,4.0,34.14,6.0,2.0
InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,0.0,0.0,0.0,39.6764,46.0,1.0,8.1,0.1,132.077997207642,1.7002,3.40828402366864,1.0,2.28571428571429,5.0,3.0,6.0,71.84,10.0,1.0
InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,4.0,0.0,0.0,34.0311,22.0,4.0,7.0,0.666666666666667,86.072998046875,0.8086,6.0,1.0,6.0,5.0,0.0,6.0,27.64,6.0,0.0
InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,10.0,0.0,0.0,87.5935,126.0,2.0,16.84375,0.0833333333333333,272.217992782593,3.8715,5.52268244575937,0.0,2.51239669421488,9.0,1.0,10.0,40.13,24.0,2.0
InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,0.0,0.0,4.0,49.8116,60.0,0.0,10.0833333333333,0.0,245.875993728638,3.7114,3.39506172839506,2.0,1.5625,4.0,2.0,5.0,40.46,12.0,2.0
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-1,0.0,0.0,0.0,62.0294,64.0,5.0,12.0714285714286,0.357142857142857,170.149995803833,3.0631,5.77777777777778,0.0,3.27272727272727,6.0,0.0,7.0,0.0,14.0,0.0
InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,3.0,0.0,0.0,29.971,38.0,0.0,3.9375,0.0,84.076997756958,1.9725,1.2396694214876,0.0,0.489795918367347,2.0,0.0,3.0,0.0,8.0,0.0
InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,2.0,0.0,0.0,37.907,22.0,4.0,7.0,0.666666666666667,104.132999420166,2.5396,6.0,0.0,6.0,5.0,1.0,6.0,25.3,6.0,1.0
InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.0,0.0,0.0,17.69,16.0,1.0,5.0,0.25,68.0309982299805,0.1793,2.25,0.0,4.0,2.0,2.0,3.0,26.3,4.0,2.0
InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,0.0,0.0,0.0,42.3178,48.0,0.0,8.1,0.0,124.097996711731,2.3174,2.93877551020408,1.0,1.55017301038062,4.0,1.0,5.0,20.23,10.0,1.0
InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,0.0,0.0,0.0,25.1308,20.0,1.0,6.0,0.2,76.0539979934692,0.3905,3.2,1.0,5.33333333333333,3.0,1.0,4.0,20.23,5.0,1.0
InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,3.0,0.0,0.0,25.519,20.0,2.0,6.0,0.4,76.0539979934692,1.2314,3.2,0.0,3.0,3.0,1.0,4.0,17.07,5.0,1.0
InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,0.0,0.0,0.0,43.7819,56.0,2.0,10.0833333333333,0.166666666666667,160.087996482849,1.2169,4.296875,1.0,2.77777777777778,6.0,4.0,7.0,88.91,12.0,2.0
InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,0.0,0.0,0.0,40.2324,40.0,1.0,7.11111111111111,0.111111111111111,110.094997406006,1.8312,3.2396694214876,1.0,2.0,5.0,1.0,6.0,26.02,9.0,1.0
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,1.0,0.0,0.0,31.1338,22.0,3.0,7.0,0.5,88.0649976730347,1.335,6.0,1.0,6.0,5.0,1.0,6.0,20.23,6.0,1.0
InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0,0.0,1.0,87.53,82.0,8.0,16.0555555555556,0.444444444444444,326.746999740601,6.0709,8.22684310018904,0.0,6.144,10.0,5.0,11.0,110.96,18.0,5.0
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0,0.0,0.0,28.1068,30.0,0.0,5.14285714285714,0.0,88.0649976730347,1.3922,2.34375,1.0,1.5,3.0,1.0,4.0,20.23,7.0,1.0
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,0.0,0.0,0.0,72.4768,68.0,7.0,16.0,0.466666666666667,196.163994789124,4.3963,8.14404432132964,1.0,9.953125,10.0,1.0,11.0,20.23,15.0,1.0
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%2C9H2,0.0,1.0,0.0,62.0055,86.0,3.0,13.4320987654321,0.166666666666667,238.202996253967,1.5718,5.76,0.0,4.0,8.0,3.0,9.0,87.18,18.0,3.0
InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.0,0.0,0.0,29.628,22.0,1.0,6.0,0.2,72.0659980773926,2.1386,2.22222222222222,0.0,3.0,2.0,0.0,3.0,0.0,5.0,0.0
InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.0,1.0,0.0,21.24,26.0,0.0,4.16666666666667,0.0,78.0499982833862,0.983,1.63265306122449,0.0,0.979591836734694,2.0,1.0,3.0,26.03,6.0,2.0
InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,0.0,0.0,0.0,75.2214,84.0,9.0,17.0526315789474,0.473684210526316,246.156993865967,0.812299999999999,9.8336483931947,1.0,5.47919143876338,11.0,4.0,12.0,53.53,19.0,4.0
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,0.0,0.0,0.0,40.6515,50.0,2.0,9.09090909090909,0.181818181818182,146.080996513367,1.9305,4.13265306122449,0.0,2.5,6.0,3.0,7.0,62.89,11.0,1.0
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,0.0,0.0,35.82,34.0,1.0,6.125,0.125,96.0879974365234,2.249,3.11111111111111,0.0,1.8,4.0,0.0,5.0,0.0,8.0,0.0
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,1.0,0.0,0.0,31.1338,22.0,3.0,7.0,0.5,88.0649976730347,1.335,6.0,1.0,6.0,5.0,1.0,6.0,20.23,6.0,1.0
InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,0.0,1.0,1.0,35.1369,34.0,2.0,6.125,0.25,121.525997161865,1.4731,3.11111111111111,1.0,1.8,4.0,0.0,5.0,4.44,8.0,0.0
InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.0,0.0,0.0,21.5699,16.0,1.0,5.0,0.25,66.0389986038208,-1.3909,2.25,2.0,4.0,2.0,1.0,3.0,47.87,4.0,1.0
InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.0,0.0,0.0,38.862,30.0,1.0,8.0,0.142857142857143,96.0879974365234,2.9188,3.9375,0.0,7.2,4.0,0.0,5.0,0.0,7.0,0.0
InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,0.0,0.0,2.0,39.7916,48.0,0.0,8.1,0.0,174.969995498657,2.4046,2.93877551020408,2.0,1.75,4.0,2.0,5.0,40.46,10.0,2.0
InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,0.0,0.0,0.0,45.3427,44.0,2.0,8.1,0.2,122.105997085571,2.4268,4.0,1.0,2.6508875739645,5.0,1.0,6.0,12.03,10.0,1.0
InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,6.0,0.0,0.0,70.202,70.0,13.0,18.0,0.764705882352941,232.149993896484,3.2334,13.4320987654321,0.0,13.2871972318339,14.0,4.0,15.0,52.6,17.0,4.0
InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0,0.0,0.0,15.843,14.0,0.0,5.0,0.0,64.0469989776611,0.42366,4.0,0.0,4.0,3.0,2.0,4.0,47.58,4.0,2.0
InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,7.0,0.0,0.0,42.052,66.0,0.0,6.50887573964497,0.0,136.108996391296,2.0116,2.025,0.0,0.816326530612245,4.0,1.0,5.0,17.07,13.0,1.0
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,0.0,0.0,1.0,40.274,46.0,1.0,8.1,0.1,153.523996353149,2.7714,3.40828402366864,0.0,2.28571428571429,4.0,2.0,5.0,45.82,10.0,0.0
InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,0.0,0.0,1.0,44.6864,52.0,1.0,9.09090909090909,0.0909090909090909,167.530996322632,2.3536,3.6,1.0,2.21453287197232,5.0,3.0,6.0,71.84,11.0,1.0
InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.0,0.0,0.0,15.9525,10.0,0.0,4.0,0.0,54.0279989242554,0.4663,3.0,1.0,4.0,2.0,2.0,3.0,32.59,3.0,2.0
InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.0,0.0,1.0,38.5043,46.0,1.0,8.1,0.1,151.527996063232,1.8581,3.40828402366864,1.0,1.99111111111111,4.0,2.0,5.0,37.3,10.0,2.0
InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,8.0,0.0,0.0,52.4991,38.0,8.0,11.0,0.8,134.116996765137,2.369,10.0,1.0,10.0,9.0,0.0,10.0,27.64,10.0,0.0
InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,4.0,0.0,0.0,38.9818,32.0,4.0,9.0,0.5,112.086997032166,1.5608,6.125,1.0,5.87755102040816,6.0,1.0,7.0,20.23,8.0,1.0
InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,11.0,0.0,0.0,66.3501,50.0,11.0,14.0,0.846153846153846,170.149995803833,3.5393,13.0,1.0,13.0909090909091,12.0,0.0,13.0,27.64,13.0,0.0
InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.0,0.0,0.0,61.78,78.0,3.0,12.4567474048443,0.176470588235294,206.135994911194,3.9103,6.07438016528926,0.0,3.76923076923077,9.0,3.0,10.0,55.05,17.0,1.0
InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,1.0,0.0,0.0,29.7478,28.0,1.0,7.0,0.166666666666667,88.0649976730347,0.7806,2.34375,1.0,2.66666666666667,3.0,1.0,4.0,20.23,6.0,1.0
InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,2.0,0.0,0.0,24.7971,14.0,2.0,5.0,0.5,62.0509986877441,0.0284,4.0,1.0,4.0,3.0,0.0,4.0,27.64,4.0,0.0
InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0,0.0,2.0,41.842,36.0,0.0,6.125,0.0,231.873996734619,3.2116,2.52,0.0,1.48760330578512,3.0,0.0,4.0,0.0,8.0,0.0
InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.0,0.0,3.0,45.848,12.0,0.0,4.0,0.0,392.722997665405,2.575,1.33333333333333,0.0,0.0,1.0,0.0,2.0,0.0,3.0,0.0
InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.0,0.0,2.0,25.8495,22.0,1.0,6.0,0.2,124.933997154236,1.3254,2.22222222222222,2.0,3.0,2.0,2.0,3.0,44.08,5.0,2.0
InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.0,1.0,0.0,31.2876,36.0,0.0,6.125,0.0,102.071997642517,0.9262,2.52,1.0,1.8,3.0,1.0,4.0,25.84,8.0,1.0
InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,4.0,0.0,0.0,43.1731,42.0,2.0,9.0,0.25,110.094997406006,1.4431,2.31952662721893,1.0,8.0,3.0,0.0,4.0,27.64,8.0,0.0
InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,0.0,0.0,0.0,40.0463,50.0,2.0,9.09090909090909,0.181818181818182,144.08499622345,1.2133,4.13265306122449,1.0,2.21453287197232,5.0,3.0,6.0,46.53,11.0,3.0
InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,0.0,0.0,1.0,46.9698,50.0,1.0,9.09090909090909,0.0909090909090909,161.546996116638,2.8662,4.13265306122449,1.0,2.21453287197232,5.0,2.0,6.0,32.59,11.0,2.0
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,0.0,0.0,40.653,42.0,0.0,7.11111111111111,0.0,108.098997116089,2.6118,2.72222222222222,0.0,1.70414201183432,4.0,0.0,5.0,0.0,9.0,0.0
InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,2.0,0.0,0.0,35.994,34.0,4.0,9.0,0.5,116.074996948242,1.3716,4.83950617283951,0.0,5.87755102040816,5.0,2.0,6.0,26.3,8.0,2.0
InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,4.0,0.0,0.0,40.775,36.0,6.0,10.0,0.666666666666667,128.085996627808,2.1298,7.11111111111111,0.0,9.14285714285714,7.0,2.0,8.0,26.3,9.0,2.0
InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,0.0,0.0,0.0,44.086,56.0,2.0,10.0833333333333,0.166666666666667,164.075996398926,2.5494,4.296875,0.0,2.77777777777778,6.0,4.0,7.0,91.64,12.0,0.0
InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,0.0,2.0,32.205,14.0,2.0,5.0,0.5,195.840997695923,2.1663,4.0,0.0,4.0,3.0,0.0,4.0,0.0,4.0,0.0
InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,0.0,1.0,0.0,34.2415,40.0,1.0,7.11111111111111,0.111111111111111,114.082997322083,1.2842,3.2396694214876,0.0,2.0,4.0,2.0,5.0,29.96,9.0,2.0
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,1.0,0.0,18.708,20.0,0.0,3.2,0.0,64.0429983139038,1.2796,1.44,0.0,0.64,1.0,0.0,2.0,13.14,5.0,1.0
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%2C1-2H3,4.0,0.0,0.0,76.823,88.0,10.0,18.05,0.5,256.171993255615,3.6004,10.6875,0.0,7.02551020408163,14.0,4.0,15.0,52.6,20.0,4.0
InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,0.0,0.0,0.0,42.4965,54.0,2.0,10.0833333333333,0.166666666666667,154.103996276855,1.34488,4.88888888888889,0.0,2.77777777777778,7.0,3.0,8.0,50.09,12.0,3.0
InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.0,0.0,0.0,52.905,66.0,9.0,16.0,0.6,218.099994659424,1.7579,9.07407407407407,0.0,5.77777777777778,7.0,7.0,8.0,82.14,15.0,7.0
InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,0.0,4.0,35.8144,60.0,1.0,10.0833333333333,0.0833333333333333,174.075994491577,2.4267,3.39506172839506,1.0,2.49307479224377,4.0,1.0,5.0,26.02,12.0,1.0
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0,0.0,2.0,45.9195,52.0,1.0,9.09090909090909,0.0909090909090909,184.988995552063,2.8768,3.6,2.0,2.21453287197232,5.0,2.0,6.0,44.08,11.0,2.0
InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,1.0,0.0,0.0,20.1801,10.0,1.0,4.0,0.333333333333333,50.0399990081787,-0.3617,3.0,1.0,4.0,2.0,0.0,3.0,27.64,3.0,0.0
InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,0.0,0.0,1.0,37.8538,42.0,0.0,7.11111111111111,0.0,135.52899646759,2.354,2.72222222222222,1.0,1.70414201183432,4.0,1.0,5.0,20.23,9.0,1.0
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0,0.0,0.0,41.3412,52.0,1.0,9.09090909090909,0.0909090909090909,148.076996803284,1.4058,3.6,2.0,2.21453287197232,4.0,4.0,5.0,92.07,11.0,2.0
InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,0.0,0.0,0.0,16.9749,10.0,1.0,4.0,0.333333333333333,54.0279989242554,-1.7794,3.0,2.0,4.0,2.0,1.0,3.0,47.87,3.0,1.0
InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,0.0,0.0,0.0,51.0608,56.0,3.0,10.0833333333333,0.25,148.119996070862,2.3901,4.296875,1.0,4.59183673469388,6.0,1.0,7.0,20.23,12.0,1.0
InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3,4.0,0.0,0.0,60.874,62.0,10.0,16.0,0.666666666666667,208.127994537354,2.2292,11.484375,0.0,11.3244444444444,12.0,4.0,13.0,52.6,15.0,4.0
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,6.0,0.0,0.0,70.1865,68.0,12.0,17.0,0.75,239.10199546814,4.5446,11.1111111111111,0.0,9.679012345679,9.0,4.0,10.0,54.57,16.0,4.0
InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,2.0,0.0,0.0,46.845,46.0,4.0,9.09090909090909,0.363636363636364,136.108996391296,2.8655,5.625,0.0,3.78698224852071,7.0,1.0,8.0,9.23,11.0,1.0
InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.0,0.0,2.0,59.8728,66.0,2.0,12.0714285714286,0.142857142857143,223.017994880676,3.1005,5.18559556786704,1.0,3.59183673469388,7.0,3.0,8.0,35.83,14.0,3.0
InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,0.0,1.0,0.0,38.352,40.0,1.0,7.11111111111111,0.111111111111111,110.094997406006,1.9524,3.2396694214876,0.0,2.0,5.0,1.0,6.0,12.89,9.0,1.0
InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.0,0.0,2.0,30.674,18.0,3.0,6.0,0.6,118.949996948242,2.2442,5.0,0.0,5.33333333333333,4.0,0.0,5.0,0.0,5.0,0.0
InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,0.0,1.0,0.0,38.477,48.0,0.0,7.11111111111111,0.0,112.086997032166,2.354,1.74222222222222,0.0,1.70414201183432,3.0,1.0,4.0,9.23,9.0,1.0
InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,0.0,0.0,0.0,24.3952,14.0,2.0,5.0,0.5,64.0469989776611,-2.1397,4.0,2.0,4.0,3.0,0.0,4.0,55.28,4.0,0.0
InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,0.0,0.0,0.0,45.7508,62.0,2.0,11.0769230769231,0.153846153846154,180.074995994568,2.255,4.48148148148148,1.0,2.72108843537415,6.0,5.0,7.0,111.87,13.0,1.0
InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,0.0,0.0,0.0,40.0463,50.0,2.0,9.09090909090909,0.181818181818182,144.08499622345,1.2133,4.13265306122449,1.0,1.97530864197531,5.0,3.0,6.0,46.53,11.0,3.0
InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,10.0,0.0,0.0,57.457,46.0,9.0,13.0,0.75,158.138996124268,4.43088,12.0,0.0,12.0,11.0,1.0,12.0,23.79,12.0,1.0
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,0.0,0.0,35.264,40.0,1.0,7.11111111111111,0.111111111111111,118.070997238159,2.118,3.2396694214876,0.0,2.0,4.0,2.0,5.0,45.82,9.0,0.0
InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,2.0,0.0,0.0,34.2948,34.0,1.0,8.0,0.142857142857143,100.0759973526,1.0266,2.52,1.0,2.22222222222222,3.0,1.0,4.0,20.23,7.0,1.0
InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,7.0,1.0,0.0,61.9617,78.0,4.0,14.0625,0.25,224.199996948242,1.7742,5.55765595463138,1.0,2.48828125,7.0,4.0,8.0,100.1,16.0,5.0
InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,0.0,1.0,0.0,49.673,58.0,1.0,8.59171597633136,0.0769230769230769,146.127996444702,2.7486,4.296875,0.0,2.25,6.0,1.0,7.0,12.89,13.0,1.0
InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,5.0,0.0,0.0,38.6481,26.0,5.0,8.0,0.714285714285714,98.0839977264404,1.1987,7.0,1.0,7.2,6.0,0.0,7.0,27.64,7.0,0.0
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,0.0,0.0,2.0,25.713,14.0,1.0,5.0,0.25,106.938997268677,1.9777,4.0,0.0,4.0,3.0,0.0,4.0,0.0,4.0,0.0
InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,0.0,0.0,0.0,44.6633,56.0,2.0,10.0833333333333,0.166666666666667,156.095995903015,1.6034,4.296875,1.0,2.49307479224377,6.0,3.0,7.0,46.53,12.0,3.0
InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,0.0,0.0,1.0,47.7463,56.0,2.0,10.0833333333333,0.166666666666667,223.988995552063,1.9758,4.296875,1.0,2.25,5.0,3.0,6.0,46.53,12.0,3.0
InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,0.0,0.0,0.0,59.5073,78.0,3.0,12.4567474048443,0.176470588235294,204.139994621277,2.6114,6.07438016528926,1.0,3.49519890260631,8.0,3.0,9.0,46.53,17.0,3.0
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,1.0,0.0,36.214,46.0,0.0,5.76,0.0,112.086997032166,2.4328,2.31952662721893,0.0,0.996539792387543,3.0,0.0,4.0,13.14,10.0,1.0
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0,0.0,0.0,35.5914,36.0,0.0,6.125,0.0,98.0839977264404,1.5772,2.52,1.0,1.8,4.0,1.0,5.0,26.02,8.0,1.0
InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,0.0,0.0,0.0,41.1111,56.0,2.0,10.0833333333333,0.166666666666667,160.083995819092,0.8844,4.296875,2.0,2.49307479224377,6.0,4.0,7.0,66.76,12.0,4.0
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%29,0.0,0.0,0.0,61.7578,72.0,3.0,13.0666666666667,0.2,190.136995315552,2.9067,5.36507936507936,1.0,4.16528925619835,8.0,3.0,9.0,41.82,15.0,3.0
InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.0,0.0,0.0,40.8589,46.0,1.0,8.1,0.1,126.093997001648,1.4714,3.40828402366864,1.0,2.28571428571429,4.0,2.0,5.0,43.09,10.0,2.0
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0,0.0,0.0,46.8109,54.0,3.0,10.0833333333333,0.25,154.103996276855,1.4455,4.88888888888889,1.0,3.11418685121107,7.0,3.0,8.0,52.32,12.0,3.0
InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,0.0,0.0,1.0,45.6615,56.0,2.0,10.0833333333333,0.166666666666667,181.533995628357,2.5839,4.296875,0.0,2.49307479224377,5.0,3.0,6.0,62.89,12.0,1.0
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-1,0.0,0.0,0.0,31.459,40.0,1.0,7.11111111111111,0.111111111111111,116.074996948242,0.0501,3.2396694214876,0.0,2.0,4.0,1.0,5.0,40.13,9.0,2.0
InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,1.0,0.0,0.0,24.7751,16.0,1.0,5.0,0.25,62.0509986877441,0.0268000000000002,2.25,1.0,4.0,2.0,0.0,3.0,27.64,4.0,0.0
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.0,0.0,0.0,40.6515,50.0,2.0,9.09090909090909,0.181818181818182,146.080996513367,1.9305,4.13265306122449,0.0,2.21453287197232,4.0,3.0,5.0,62.89,11.0,1.0
InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,0.0,0.0,2.0,41.199,42.0,0.0,7.11111111111111,0.0,154.982995986938,3.3018,2.72222222222222,0.0,1.70414201183432,4.0,0.0,5.0,0.0,9.0,0.0
InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,0.0,0.0,3.0,51.4765,58.0,1.0,10.0833333333333,0.0833333333333333,218.445994377136,3.8494,3.80622837370242,0.0,2.04081632653061,5.0,1.0,6.0,17.07,12.0,1.0
InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,7.0,0.0,0.0,48.674,40.0,7.0,11.0,0.7,136.108996391296,3.326,8.1,0.0,10.0,8.0,1.0,9.0,17.07,10.0,1.0
InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,0.0,0.0,0.0,37.5643,46.0,1.0,8.1,0.1,130.081996917725,1.2756,3.40828402366864,3.0,1.99111111111111,4.0,3.0,5.0,64.31,10.0,3.0
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.0,0.0,0.0,15.9188,10.0,0.0,4.0,0.0,52.0319986343384,-0.3881,3.0,1.0,4.0,2.0,1.0,3.0,20.23,3.0,1.0
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,0.0,0.0,0.0,44.0633,54.0,3.0,10.0833333333333,0.25,156.095995903015,1.5689,4.88888888888889,1.0,2.77777777777778,6.0,3.0,7.0,46.53,12.0,3.0
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%2Fs1,11.0,0.0,0.0,91.1478,114.0,4.0,17.3553719008264,0.181818181818182,256.218993186951,5.5024,5.89387755102041,1.0,3.34710743801653,8.0,1.0,9.0,20.23,22.0,1.0
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-1,0.0,0.0,0.0,46.008,48.0,1.0,8.1,0.1,122.105997085571,1.8833,2.93877551020408,0.0,2.28571428571429,4.0,0.0,5.0,0.0,10.0,0.0
InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,0.0,1.0,0.0,36.3506,38.0,2.0,7.11111111111111,0.222222222222222,114.08699798584,-1.1714,3.92,3.0,2.3801652892562,5.0,0.0,6.0,48.69,9.0,0.0
InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,0.0,0.0,6.0,49.17,42.0,1.0,10.0,0.111111111111111,260.761993408203,4.7574,4.0,0.0,3.11111111111111,4.0,0.0,5.0,0.0,9.0,0.0
InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.0,0.0,0.0,51.052,58.0,4.0,11.0769230769231,0.307692307692308,164.118995666504,2.3059,5.671875,0.0,4.1522491349481,7.0,2.0,8.0,26.3,13.0,2.0
InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,0.0,1.0,17.8058,10.0,1.0,4.0,0.333333333333333,75.4739980697632,0.2175,3.0,1.0,4.0,2.0,1.0,3.0,20.23,3.0,1.0
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,0.0,26.442,24.0,0.0,4.16666666666667,0.0,72.0659980773926,1.6866,2.22222222222222,0.0,1.33333333333333,2.0,0.0,3.0,0.0,6.0,0.0
InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,0.0,3.0,51.2068,48.0,0.0,8.1,0.0,327.776995658875,3.6797,2.93877551020408,1.0,1.75,4.0,1.0,5.0,20.23,10.0,1.0
InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,0.0,0.0,56.3165,68.0,2.0,10.5155555555556,0.133333333333333,172.141995429993,2.9176,5.18559556786704,0.0,2.75,7.0,1.0,8.0,17.07,15.0,1.0
InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,4.0,0.0,0.0,40.775,36.0,6.0,10.0,0.666666666666667,128.085996627808,2.1298,7.11111111111111,0.0,7.0,7.0,2.0,8.0,26.3,9.0,2.0
InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,0.0,0.0,0.0,47.097,42.0,2.0,9.0,0.25,128.154998779297,3.3166,2.31952662721893,0.0,8.0,3.0,1.0,4.0,25.3,8.0,1.0
InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,0.0,0.0,0.0,53.5334,70.0,4.0,13.0666666666667,0.266666666666667,198.112995147705,0.842,5.915,1.0,3.2256,8.0,5.0,9.0,78.62,15.0,5.0
InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,4.0,0.0,0.0,29.8355,28.0,4.0,8.0,0.571428571428571,104.063997268677,0.3166,5.14285714285714,0.0,7.2,5.0,1.0,6.0,40.13,7.0,2.0
InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,2.0,0.0,0.0,31.2058,28.0,2.0,7.0,0.333333333333333,88.0649976730347,1.5574,2.34375,1.0,2.66666666666667,3.0,1.0,4.0,20.23,6.0,1.0
InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,4.0,0.0,0.0,31.2278,22.0,4.0,7.0,0.666666666666667,88.0649976730347,1.559,6.0,1.0,6.0,5.0,1.0,6.0,20.23,6.0,1.0
InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.0,0.0,0.0,22.307,20.0,2.0,6.0,0.4,80.0419979095459,0.5694,3.2,0.0,5.33333333333333,3.0,2.0,4.0,26.3,5.0,2.0
InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,2.0,0.0,0.0,25.519,22.0,1.0,6.0,0.2,76.0539979934692,1.2314,2.22222222222222,0.0,3.0,2.0,1.0,3.0,17.07,5.0,1.0
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%29,0.0,2.0,0.0,47.5849,60.0,1.0,8.59171597633136,0.0769230769230769,148.123996734619,2.0004,3.80622837370242,1.0,1.8595041322314,5.0,1.0,6.0,17.33,13.0,1.0
InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.0,0.0,0.0,46.6035,60.0,3.0,11.0769230769231,0.230769230769231,174.090995788574,1.9046,5.0242214532872,0.0,3.0,7.0,4.0,8.0,72.12,13.0,2.0
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,6.0,0.0,0.0,40.3918,32.0,5.0,9.0,0.625,112.086997032166,2.1951,6.125,1.0,4.5,5.0,1.0,6.0,20.23,8.0,1.0
InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,9.0,0.0,0.0,57.908,48.0,9.0,13.0,0.75,160.130995750427,4.1062,10.0833333333333,0.0,12.0,10.0,1.0,11.0,17.07,12.0,1.0
InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,1.0,0.0,0.0,51.4238,58.0,2.0,10.0833333333333,0.166666666666667,148.119996070862,3.0798,3.80622837370242,1.0,2.49307479224377,6.0,1.0,7.0,20.23,12.0,1.0
InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,0.0,0.0,1.0,46.09,44.0,2.0,8.1,0.2,143.551996231079,3.0684,4.0,0.0,2.28571428571429,5.0,0.0,6.0,0.0,10.0,0.0
InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,0.0,2.0,58.2558,52.0,0.0,9.09090909090909,0.0,367.890995979309,2.47308,3.6,1.0,1.97530864197531,5.0,2.0,6.0,44.02,11.0,2.0
InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,0.0,4.0,35.8144,60.0,1.0,10.0833333333333,0.0833333333333333,174.075994491577,2.4267,3.39506172839506,1.0,2.49307479224377,4.0,1.0,5.0,26.02,12.0,1.0
InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,1.0,0.0,0.0,64.4568,82.0,4.0,15.0588235294118,0.235294117647059,228.11899471283,3.7685,6.25,1.0,3.48444444444444,6.0,5.0,7.0,111.87,17.0,1.0
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,0.0,1.0,0.0,45.0881,58.0,2.0,8.59171597633136,0.153846153846154,148.123996734619,0.9952,4.296875,1.0,2.49307479224377,6.0,2.0,7.0,24.39,13.0,2.0
InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.0,0.0,0.0,19.7782,10.0,1.0,4.0,0.333333333333333,52.0359992980957,-2.5298,3.0,2.0,4.0,2.0,0.0,3.0,55.28,3.0,0.0
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%2C1-2H3,0.0,0.0,4.0,88.3816,112.0,2.0,17.3553719008264,0.0909090909090909,353.974990844727,6.0373,6.24567474048443,2.0,3.34710743801653,9.0,2.0,10.0,40.46,22.0,2.0
InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.0,1.0,1.0,32.019,26.0,0.0,4.16666666666667,0.0,160.014999389648,2.5106,1.63265306122449,0.0,0.979591836734694,2.0,0.0,3.0,28.24,6.0,1.0
InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.0,0.0,1.0,40.904,46.0,0.0,8.1,0.0,145.547996520996,2.52008,3.40828402366864,0.0,1.75,4.0,1.0,5.0,23.79,10.0,1.0
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,0.0,3.0,25.642,16.0,0.0,5.0,0.0,130.380996704102,2.5017,2.25,0.0,4.0,2.0,0.0,3.0,0.0,4.0,0.0
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%29,0.0,0.0,0.0,62.1218,70.0,3.0,13.0666666666667,0.2,192.132995605469,1.9836,5.915,1.0,3.8109640831758,8.0,4.0,9.0,45.06,15.0,4.0
InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.0,1.0,3.0,77.658,86.0,6.0,16.0555555555556,0.333333333333333,339.502995491028,5.3687,6.9632,0.0,4.56599286563615,8.0,5.0,9.0,82.48,18.0,5.0
InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,1.0,0.0,0.0,45.4759,50.0,2.0,9.09090909090909,0.181818181818182,138.104996681213,1.8615,4.13265306122449,1.0,2.5,6.0,2.0,7.0,43.09,11.0,2.0
InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,2.0,0.0,0.0,21.9238,16.0,1.0,5.0,0.25,64.0429983139038,0.6347,2.25,1.0,4.0,2.0,1.0,3.0,20.23,4.0,1.0
InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,2.0,0.0,0.0,55.232,34.0,7.0,10.0,0.777777777777778,160.22200012207,3.2728,9.0,0.0,9.14285714285714,8.0,2.0,9.0,50.6,9.0,2.0
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,1.0,0.0,24.237,24.0,0.0,4.16666666666667,0.0,74.0619983673096,1.0816,2.22222222222222,0.0,1.33333333333333,2.0,1.0,3.0,12.89,6.0,1.0
InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,3.0,0.0,0.0,29.4141,18.0,3.0,6.0,0.6,74.0619983673096,0.4185,5.0,1.0,5.33333333333333,4.0,0.0,5.0,27.64,5.0,0.0
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,0.0,3.0,31.081,20.0,2.0,6.0,0.4,142.391996383667,2.0714,3.2,0.0,3.0,3.0,0.0,4.0,0.0,5.0,0.0
InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,1.0,0.0,0.0,42.1018,44.0,2.0,8.1,0.2,124.097996711731,2.3447,4.0,1.0,2.6508875739645,6.0,1.0,7.0,20.23,10.0,1.0
InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,0.0,0.0,1.0,56.5683,72.0,3.0,13.0666666666667,0.2,269.99399471283,2.4072,5.36507936507936,1.0,2.57142857142857,5.0,5.0,6.0,92.35,15.0,3.0
InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0,0.0,2.0,42.8418,52.0,0.0,9.09090909090909,0.0,184.988995552063,2.57068,3.6,1.0,1.97530864197531,5.0,2.0,6.0,44.02,11.0,2.0
InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,1.0,0.0,2.0,56.4768,60.0,2.0,11.0769230769231,0.153846153846154,209.010994911194,3.9914,5.0242214532872,1.0,3.32409972299169,7.0,2.0,8.0,32.59,13.0,2.0
InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,5.0,0.0,0.0,35.8448,26.0,5.0,8.0,0.714285714285714,100.0759973526,1.9491,7.0,1.0,7.2,6.0,1.0,7.0,20.23,7.0,1.0
InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.0,0.0,0.0,48.86,68.0,0.0,9.55102040816327,0.0,164.118995666504,2.0119,3.63,0.0,1.64609053497942,5.0,2.0,6.0,34.14,14.0,2.0
InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,0.0,0.0,2.0,36.462,36.0,0.0,6.125,0.0,142.971996307373,2.9934,2.52,0.0,1.8,3.0,0.0,4.0,0.0,8.0,0.0
InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,9.0,0.0,0.0,57.1161,42.0,9.0,12.0,0.818181818181818,146.127996444702,2.7591,11.0,1.0,11.1111111111111,10.0,0.0,11.0,27.64,11.0,0.0
InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,0.0,0.0,2.0,36.7975,46.0,1.0,8.1,0.1,154.526995658875,2.2916,3.40828402366864,0.0,1.75,4.0,1.0,5.0,17.07,10.0,1.0
InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,7.0,1.0,0.0,54.7597,78.0,4.0,14.0625,0.25,208.131995201111,1.6093,5.55765595463138,1.0,2.48828125,7.0,4.0,8.0,85.08,16.0,5.0
InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,0.0,0.0,0.0,52.958,62.0,2.0,9.55102040816327,0.142857142857143,160.130995750427,3.4789,5.0242214532872,0.0,3.0,7.0,1.0,8.0,9.23,14.0,1.0
InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,4.0,0.0,0.0,60.4914,60.0,6.0,12.0714285714286,0.428571428571429,174.13799571991,3.2279,7.3125,1.0,5.48096885813149,10.0,2.0,11.0,35.25,14.0,2.0
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,0.0,0.0,4.0,48.1468,54.0,0.0,9.09090909090909,0.0,229.876994132996,4.0058,3.1640625,1.0,1.6,4.0,1.0,5.0,20.23,11.0,1.0
InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.0,0.0,0.0,37.883,42.0,6.0,11.0,0.6,148.072996139526,0.5027,6.69421487603306,0.0,6.4,7.0,4.0,8.0,52.6,10.0,4.0
InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,0.0,1.0,0.0,40.0908,52.0,0.0,9.09090909090909,0.0,140.10099697113,1.27568,3.6,1.0,1.97530864197531,5.0,3.0,6.0,56.91,11.0,3.0
InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,7.0,1.0,0.0,56.702,78.0,4.0,14.0625,0.25,208.131995201111,1.7368,5.55765595463138,2.0,3.02972651605232,7.0,5.0,8.0,82.25,16.0,5.0
InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,4.0,0.0,0.0,47.453,40.0,7.0,11.0,0.7,138.104996681213,2.045,8.1,0.0,6.4,7.0,2.0,8.0,20.31,10.0,2.0
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,3.0,21.347,12.0,0.0,4.0,0.0,118.369997024536,1.9864,1.33333333333333,0.0,0.0,1.0,0.0,2.0,0.0,3.0,0.0
InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,0.0,0.0,0.0,57.0553,64.0,4.0,12.0714285714286,0.285714285714286,178.125995635986,2.0509,5.77777777777778,1.0,2.99432892249527,7.0,3.0,8.0,40.54,14.0,3.0
InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,0.0,0.0,0.0,35.894,40.0,0.0,7.11111111111111,0.0,110.094997406006,1.86668,3.2396694214876,0.0,1.70414201183432,4.0,1.0,5.0,23.79,9.0,1.0
InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,0.0,0.0,0.0,45.454,30.0,3.0,8.0,0.428571428571429,136.200000762939,3.1846,3.9375,0.0,7.2,4.0,2.0,5.0,50.6,7.0,2.0
InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,0.0,0.0,0.0,35.8995,40.0,1.0,7.11111111111111,0.111111111111111,114.082997322083,1.57,3.2396694214876,2.0,2.0,4.0,2.0,5.0,44.08,9.0,2.0
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%29,0.0,0.0,0.0,46.8109,54.0,3.0,10.0833333333333,0.25,154.103996276855,1.4455,4.88888888888889,1.0,3.11418685121107,6.0,3.0,7.0,52.32,12.0,3.0
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%2C1-2H3,4.0,0.0,0.0,76.823,88.0,10.0,18.05,0.5,256.171993255615,3.6004,10.6875,0.0,7.02551020408163,13.0,4.0,14.0,52.6,20.0,4.0
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,1.0,0.0,23.3247,26.0,0.0,4.16666666666667,0.0,76.0579986572266,0.7181,1.63265306122449,1.0,0.979591836734694,2.0,1.0,3.0,28.68,6.0,1.0
InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,0.0,1.0,0.0,33.615,34.0,1.0,6.125,0.125,98.0839977264404,1.644,3.11111111111111,0.0,1.8,4.0,1.0,5.0,12.89,8.0,1.0
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,0.0,4.0,30.438,22.0,0.0,6.0,0.0,165.833995819092,3.0682,2.22222222222222,0.0,3.0,2.0,0.0,3.0,0.0,5.0,0.0
InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,3.0,0.0,0.0,49.671,46.0,4.0,9.09090909090909,0.363636363636364,132.12099647522,3.4193,5.625,0.0,3.78698224852071,7.0,0.0,8.0,0.0,11.0,0.0
InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,0.0,0.0,0.0,32.8438,36.0,0.0,6.125,0.0,100.0759973526,1.7006,2.52,1.0,1.48760330578512,3.0,1.0,4.0,20.23,8.0,1.0
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%2C14H2,0.0,0.0,0.0,63.9197,84.0,3.0,13.4320987654321,0.166666666666667,218.146994590759,2.1936,6.25,2.0,3.72889417360285,9.0,4.0,10.0,72.55,18.0,4.0
InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,0.0,55.232,34.0,7.0,10.0,0.777777777777778,160.22200012207,3.2728,9.0,0.0,9.14285714285714,8.0,2.0,9.0,50.6,9.0,2.0
InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.0,0.0,0.0,32.8588,34.0,4.0,9.0,0.5,120.062996864319,0.0979999999999999,4.83950617283951,1.0,4.5,5.0,3.0,6.0,46.53,8.0,3.0
InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,0.0,0.0,2.0,48.8943,52.0,1.0,9.09090909090909,0.0909090909090909,275.882995605469,2.7297,3.6,1.0,1.97530864197531,4.0,2.0,5.0,37.3,11.0,2.0
InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,0.0,1.0,38.5544,36.0,0.0,6.125,0.0,165.976997375488,2.0313,2.52,1.0,1.8,4.0,1.0,5.0,26.02,8.0,1.0
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0,4.0,30.988,22.0,1.0,6.0,0.2,165.833995819092,2.5938,2.22222222222222,0.0,3.0,2.0,0.0,3.0,0.0,5.0,0.0
InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,0.0,0.0,0.0,45.506,46.0,1.0,8.1,0.1,122.105997085571,2.061,3.40828402366864,0.0,2.28571428571429,5.0,1.0,6.0,3.24,10.0,1.0
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,0.0,0.0,43.6968,38.0,3.0,10.0,0.333333333333333,152.13399887085,1.2432,5.76,1.0,5.53086419753086,6.0,5.0,7.0,79.48,9.0,5.0
InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,0.0,0.0,3.0,36.8315,58.0,2.0,10.0833333333333,0.166666666666667,169.080994606018,2.5179,3.80622837370242,0.0,2.77777777777778,5.0,1.0,6.0,17.07,12.0,1.0
InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,0.0,0.0,1.0,33.1168,36.0,0.0,6.125,0.0,123.517996788025,2.0456,2.52,1.0,1.48760330578512,3.0,1.0,4.0,20.23,8.0,1.0
InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,4.0,0.0,0.0,48.096,34.0,7.0,10.0,0.777777777777778,120.109996795654,3.699,9.0,0.0,9.14285714285714,8.0,0.0,9.0,0.0,9.0,0.0
InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,3.0,0.0,0.0,43.162,48.0,3.0,9.09090909090909,0.272727272727273,140.096996307373,2.0483,4.79289940828402,0.0,3.26530612244898,6.0,2.0,7.0,26.3,11.0,2.0
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%2C1-3H3,0.0,0.0,0.0,77.0455,96.0,4.0,15.39,0.2,236.184993743896,4.5889,6.63520408163265,0.0,4.5,10.0,2.0,11.0,26.3,20.0,2.0
InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,2.0,0.0,0.0,31.541,28.0,4.0,8.0,0.571428571428571,104.063997268677,1.3496,5.14285714285714,0.0,7.2,5.0,2.0,6.0,26.3,7.0,2.0
InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,0.0,0.0,1.0,34.7816,42.0,0.0,7.11111111111111,0.0,139.516996383667,1.7512,2.72222222222222,2.0,1.70414201183432,4.0,2.0,5.0,40.46,9.0,2.0
InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,0.0,0.0,0.0,35.1681,34.0,1.0,6.125,0.125,98.0839977264404,0.4285,3.11111111111111,1.0,1.8,4.0,0.0,5.0,27.64,8.0,0.0
InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,4.0,0.0,0.0,35.6828,32.0,2.0,8.0,0.285714285714286,100.0759973526,1.6593,3.11111111111111,1.0,2.8125,3.0,1.0,4.0,20.23,7.0,1.0
InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.0,0.0,0.0,24.3732,16.0,1.0,5.0,0.25,64.0469989776611,-2.1413,2.25,2.0,4.0,2.0,0.0,3.0,55.28,4.0,0.0
InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.0,1.0,0.0,47.5494,62.0,2.0,11.0769230769231,0.153846153846154,188.166997909546,0.2478,4.48148148148148,0.0,2.08333333333333,5.0,5.0,6.0,72.71,13.0,5.0
InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,0.0,0.0,2.0,41.8495,46.0,1.0,8.1,0.1,170.981995582581,2.8059,3.40828402366864,0.0,1.99111111111111,5.0,1.0,6.0,17.07,10.0,1.0
InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,0.0,1.0,0.0,39.6438,42.0,3.0,8.1,0.3,126.093997001648,1.0065,4.7603305785124,1.0,3.11111111111111,6.0,2.0,7.0,33.12,10.0,2.0
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,2.0,16.573,6.0,0.0,3.0,0.0,82.9169979095459,1.4215,2.0,0.0,0.0,1.0,0.0,2.0,0.0,2.0,0.0
InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,0.0,45.998,26.0,5.0,8.0,0.714285714285714,136.200000762939,2.4926,7.0,0.0,7.2,6.0,2.0,7.0,50.6,7.0,2.0
InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.0,0.0,0.0,36.1315,28.0,4.0,8.0,0.571428571428571,102.071997642517,-1.0966,5.14285714285714,2.0,3.6734693877551,4.0,1.0,5.0,24.67,7.0,1.0
InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.0,0.0,1.0,35.222,46.0,1.0,8.1,0.1,137.068996429443,2.2571,3.40828402366864,0.0,2.28571428571429,5.0,2.0,6.0,45.82,10.0,0.0
InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,3.0,0.0,0.0,30.136,30.0,1.0,7.0,0.166666666666667,88.0649976730347,1.6215,1.85185185185185,0.0,2.66666666666667,2.0,1.0,3.0,17.07,6.0,1.0
InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,0.0,0.0,0.0,56.1025,70.0,4.0,13.0666666666667,0.266666666666667,196.116994857788,1.915,5.915,0.0,2.76543209876543,6.0,4.0,7.0,44.76,15.0,4.0
InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,10.0,0.0,0.0,62.525,52.0,10.0,14.0,0.769230769230769,172.141995429993,4.4963,11.0769230769231,0.0,13.0909090909091,11.0,1.0,12.0,17.07,13.0,1.0
InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,6.0,0.0,0.0,29.816,18.0,3.0,6.0,0.6,72.0659980773926,2.5866,5.0,0.0,5.33333333333333,4.0,0.0,5.0,0.0,5.0,0.0
InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,0.0,0.0,4.0,50.909,52.0,1.0,9.09090909090909,0.0909090909090909,225.888994216919,4.4696,3.6,0.0,1.97530864197531,4.0,0.0,5.0,0.0,11.0,0.0
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0,0.0,0.0,56.7168,58.0,5.0,14.0,0.384615384615385,206.161997795105,0.3115,7.3125,1.0,5.48096885813149,7.0,7.0,8.0,99.79,13.0,7.0
InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,0.0,1.0,1.0,61.8115,74.0,2.0,11.484375,0.125,254.041995048523,3.0751,5.36507936507936,0.0,2.98224852071006,8.0,2.0,9.0,29.96,16.0,2.0
InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,7.0,0.0,0.0,44.236,66.0,0.0,7.63888888888889,0.0,136.108996391296,2.4017,1.83673469387755,0.0,0.665972944849116,3.0,1.0,4.0,17.07,12.0,1.0
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,0.0,0.0,30.8544,30.0,0.0,5.14285714285714,0.0,86.072998046875,1.2688,2.34375,1.0,1.5,3.0,1.0,4.0,26.02,7.0,1.0