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

SMILES,ZagrebIndex1,FractionRotatableBonds,HeteroCycles,PolarSurfaceArea,HBD1,HeavyBonds,KierShape1,MolecularWeight,TopologicalDiameter,AromaticBonds,MolarRefractivity,KierShape2,KierShape3,RotatableBonds,HBA1,AcidicGroups,HBA2,NumberOfAtoms,LogP,NumberOfBonds
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,50.0,0.0,0.0,0.0,0.0,11.0,6.69421487603306,120.109996795654,5.0,11.0,43.948,2.93877551020408,1.38271604938272,0.0,0.0,0.0,0.0,10.0,2.8398,11.0
InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,86.0,0.166666666666667,2.0,132.68,1.0,18.0,13.4320987654321,246.182996749878,10.0,10.0,64.0358,5.76,3.48444444444444,3.0,5.0,0.0,5.0,17.0,3.4424,18.0
InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,98.0,0.238095238095238,2.0,117.58,2.0,21.0,16.3718820861678,266.1519947052,13.0,10.0,72.6864,7.85204081632653,5.37890625,5.0,4.0,0.0,4.0,20.0,0.2002,21.0
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,88.0,0.0555555555555556,0.0,0.0,0.0,18.0,13.4320987654321,321.396991729736,8.0,12.0,76.928,5.32544378698225,2.56,1.0,0.0,0.0,0.0,17.0,6.6206,18.0
InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,22.0,0.2,1.0,32.76,1.0,5.0,3.2,68.0309982299805,3.0,0.0,16.8258,1.0,0.326530612244898,1.0,2.0,0.0,2.0,5.0,-0.6225,5.0
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%29,88.0,0.111111111111111,1.0,82.25,2.0,18.0,13.4320987654321,220.142994880676,8.0,6.0,58.317,5.32544378698225,2.29072315558802,2.0,5.0,0.0,5.0,17.0,1.2522,18.0
InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,90.0,0.210526315789474,2.0,130.47,1.0,19.0,14.409972299169,244.121994972229,11.0,10.0,60.2638,6.43786982248521,3.99583766909469,4.0,6.0,0.0,6.0,18.0,2.2374,19.0
InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,64.0,0.153846153846154,1.0,82.25,2.0,13.0,11.0769230769231,172.098996162415,6.0,0.0,42.921,4.02216066481994,1.77514792899408,2.0,5.0,0.0,5.0,13.0,0.7106,13.0
InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,34.0,0.125,1.0,49.28,1.0,8.0,6.125,106.063998222351,5.0,0.0,26.4268,3.11111111111111,1.8,1.0,3.0,0.0,3.0,8.0,0.0539,8.0
InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,42.0,0.0,0.0,52.04,2.0,9.0,7.11111111111111,135.532997131348,5.0,6.0,40.2768,2.72222222222222,1.70414201183432,0.0,2.0,0.0,2.0,9.0,1.5044,9.0
InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,52.0,0.333333333333333,0.0,32.67,0.0,12.0,10.0833333333333,152.111996650696,8.0,6.0,48.571,5.61224489795918,4.0,4.0,3.0,0.0,3.0,12.0,1.8423,12.0
InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,96.0,0.157894736842105,1.0,62.68,0.0,19.0,14.409972299169,339.993993759155,8.0,0.0,72.5092,5.17479191438763,2.65927977839335,3.0,4.0,0.0,4.0,18.0,3.4588,19.0
InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,112.0,0.0,0.0,138.22,4.0,22.0,14.9173553719008,256.17999458313,7.0,12.0,77.3986,5.32525951557093,2.2032,0.0,6.0,0.0,6.0,20.0,0.790800000000001,22.0
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,46.0,0.2,1.0,38.69,1.0,10.0,8.1,246.966996192932,6.0,0.0,45.1808,3.40828402366864,1.99111111111111,2.0,3.0,0.0,3.0,10.0,0.5437,10.0
InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,98.0,0.1,0.0,43.37,0.0,20.0,13.005,226.169994354248,9.0,12.0,71.211,5.17479191438763,2.4,2.0,2.0,1.0,3.0,18.0,3.1085,20.0
InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,124.0,0.571428571428571,0.0,52.6,0.0,28.0,26.0357142857143,352.259990692139,17.0,6.0,113.619,15.7889273356401,10.0535395597858,16.0,4.0,0.0,4.0,28.0,6.43300000000001,28.0
InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,70.0,0.133333333333333,1.0,105.2,3.0,15.0,10.5155555555556,196.193998336792,9.0,11.0,59.7725,4.68,2.5344,2.0,4.0,0.0,5.0,14.0,1.6779,15.0
InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,126.0,0.192307692307692,2.0,96.31,1.0,26.0,18.7810650887574,326.271994590759,13.0,16.0,93.1562,8.13148283418554,4.0656,5.0,5.0,0.0,5.0,24.0,3.7654,26.0
InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,6.0,0.0,0.0,0.0,0.0,2.0,3.0,66.4619979858398,2.0,0.0,11.828,2.0,0.0,0.0,0.0,0.0,0.0,3.0,1.1522,2.0
InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,130.0,0.0,0.0,40.46,2.0,25.0,15.5232,272.217992782593,11.0,6.0,86.5066,5.25,2.11111111111111,0.0,2.0,0.0,2.0,22.0,3.6126,25.0
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,38.0,0.142857142857143,0.0,0.0,0.0,7.0,8.0,236.739994049072,3.0,0.0,40.58,1.75,2.22222222222222,1.0,0.0,0.0,0.0,8.0,3.7268,7.0
InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,38.0,0.555555555555556,0.0,72.8,0.0,9.0,10.0,136.065997123718,7.0,0.0,33.3525,5.76,7.0,5.0,4.0,1.0,5.0,10.0,-0.8703,9.0
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,36.0,0.0,0.0,40.46,2.0,8.0,6.125,104.063997268677,4.0,6.0,29.7716,2.52,1.48760330578512,0.0,2.0,0.0,2.0,8.0,1.0978,8.0
InChI%3D1S%2FC20H31NO6%2Fc1-6-13%284%2918%2823%2927-16-8-10-21-9-7-15%2817%2816%2921%2911-26-19%2824%2920%2825%2C12%282%293%2914%285%2922%2Fh6-7%2C12%2C14%2C16-17%2C22%2C25H%2C8-11H2%2C1-5H3,138.0,0.321428571428571,2.0,97.5,3.0,28.0,23.280612244898,350.220991134644,13.0,0.0,98.5425,9.66686496133254,4.95074380165289,9.0,6.0,0.0,6.0,27.0,1.3419,28.0
InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,108.0,0.136363636363636,0.0,37.38,0.0,22.0,14.9173553719008,250.191993713379,8.0,12.0,78.525,6.01171875,2.72,3.0,3.0,0.0,3.0,20.0,3.1572,22.0
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,64.0,0.0714285714285714,0.0,20.23,1.0,14.0,9.55102040816327,160.130995750427,7.0,12.0,53.5428,4.48148148148148,2.26843100189036,1.0,1.0,0.0,1.0,13.0,3.0592,14.0
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,34.0,0.125,1.0,12.89,0.0,8.0,6.125,121.525997161865,5.0,6.0,33.794,3.11111111111111,1.8,1.0,1.0,0.0,1.0,8.0,1.8204,8.0
InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,104.0,0.0952380952380952,3.0,158.84,5.0,21.0,13.9591836734694,270.208996772766,9.0,10.0,66.605,5.41311134235172,2.49215792320173,2.0,7.0,0.0,8.0,19.0,-0.8317,21.0
InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,36.0,0.125,1.0,58.97,0.0,8.0,6.125,112.043997764587,4.0,0.0,21.6292,2.52,1.25,1.0,5.0,0.0,5.0,8.0,0.0579,8.0
InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,12.0,0.0,0.0,62.65,2.0,3.0,4.0,70.0960006713867,2.0,0.0,22.3867,1.33333333333333,0.0,0.0,2.0,0.0,2.0,4.0,0.9134,3.0
InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,84.0,0.111111111111111,0.0,50.74,1.0,18.0,13.4320987654321,210.174995422363,10.0,12.0,70.9464,6.25,3.72889417360285,2.0,3.0,0.0,3.0,17.0,4.301,18.0
InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,50.0,0.666666666666667,0.0,58.97,0.0,12.0,13.0,172.098996162415,9.0,0.0,49.048,8.59171597633136,6.12244897959184,8.0,5.0,0.0,5.0,13.0,2.3165,12.0
InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,44.0,0.2,1.0,45.56,0.0,10.0,8.1,130.085997581482,6.0,6.0,38.435,4.0,2.28571428571429,2.0,4.0,0.0,4.0,10.0,1.1992,10.0
InChI%3D1S%2FC17H14O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8-9%2C17-18H%2C2-3H2%2C1H3,138.0,0.037037037037037,3.0,78.13,1.0,27.0,15.2702331961591,300.180992126465,9.0,11.0,79.6988,5.5,2.08284023668639,1.0,5.0,0.0,6.0,23.0,2.1272,27.0
InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,36.0,0.0,0.0,40.46,2.0,8.0,6.125,104.063997268677,5.0,6.0,29.7716,2.52,1.8,0.0,2.0,0.0,2.0,8.0,1.0978,8.0
InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,82.0,0.0588235294117647,0.0,104.08,4.0,17.0,12.4567474048443,200.159996032715,9.0,12.0,69.5276,5.10416666666667,2.83111111111111,1.0,4.0,0.0,4.0,16.0,1.6824,17.0
InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,16.0,0.25,0.0,53.31,2.0,4.0,5.0,70.0269985198975,3.0,0.0,17.3645,2.25,4.0,1.0,3.0,0.0,3.0,5.0,0.1256,4.0
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,34.0,0.125,1.0,32.67,0.0,8.0,6.125,104.067997932434,5.0,0.0,28.9992,3.11111111111111,1.8,1.0,3.0,0.0,3.0,8.0,1.0916,8.0
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,64.0,0.357142857142857,1.0,51.38,1.0,14.0,12.0714285714286,245.968996047974,7.0,0.0,56.6374,5.77777777777778,3.27272727272727,5.0,4.0,0.0,4.0,14.0,2.2128,14.0
InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,40.0,0.444444444444444,0.0,116.88,2.0,9.0,10.0,142.049997329712,5.0,0.0,28.55,4.7603305785124,4.48,4.0,6.0,1.0,7.0,10.0,-1.7875,9.0
InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,94.0,0.0,0.0,54.37,1.0,19.0,12.0554016620499,216.150994300842,7.0,12.0,61.4138,4.59183673469388,1.86555621653778,0.0,3.0,0.0,3.0,17.0,2.1676,19.0
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,30.0,0.142857142857143,1.0,33.37,1.0,7.0,5.14285714285714,92.0529975891113,4.0,5.0,24.6308,2.34375,1.18518518518519,1.0,1.0,0.0,2.0,7.0,0.7719,7.0
InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,26.0,0.333333333333333,0.0,76.75,2.0,6.0,7.0,98.0409984588623,4.0,0.0,23.9135,3.06122448979592,2.66666666666667,2.0,5.0,0.0,5.0,7.0,0.0924,6.0
InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,86.0,0.1875,3.0,35.91,0.0,16.0,9.2421875,197.092997550964,6.0,0.0,49.4511,2.5679012345679,0.897959183673469,3.0,4.0,0.0,4.0,14.0,1.0205,16.0
InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,90.0,0.157894736842105,0.0,70.5,2.0,19.0,14.409972299169,228.165994644165,9.0,12.0,73.8068,6.43786982248521,3.32179930795848,3.0,4.0,0.0,4.0,18.0,2.5352,19.0
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,24.0,0.2,0.0,9.23,0.0,5.0,6.0,76.0539979934692,3.0,0.0,26.762,1.63265306122449,5.33333333333333,1.0,1.0,0.0,1.0,6.0,1.4313,5.0
InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,12.0,0.0,0.0,0.0,0.0,3.0,4.0,48.0439987182617,2.0,0.0,20.488,1.33333333333333,0.0,0.0,0.0,0.0,0.0,4.0,1.5824,3.0
InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29,154.0,0.25,1.0,85.52,2.0,32.0,24.638671875,385.264989852905,14.0,16.0,113.6921,11.2276543209877,6.29250891795482,8.0,3.0,1.0,5.0,30.0,3.2934,32.0
InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,42.0,0.5,0.0,85.49,2.0,10.0,11.0,150.072997093201,7.0,0.0,40.1916,6.69421487603306,4.44444444444444,5.0,6.0,0.0,6.0,11.0,-0.104,10.0
InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,58.0,0.307692307692308,0.0,18.46,0.0,13.0,11.0769230769231,164.118995666504,8.0,6.0,53.447,5.671875,3.0,4.0,2.0,0.0,2.0,13.0,2.4323,13.0
InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,110.0,0.0454545454545455,0.0,45.82,0.0,22.0,12.7190082644628,238.180994033813,8.0,19.0,78.968,4.77685950413223,1.9192003331945,1.0,2.0,0.0,0.0,19.0,5.0154,22.0
InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,142.0,0.0357142857142857,3.0,78.13,1.0,28.0,16.1938775510204,312.19199180603,9.0,16.0,85.5888,6.02055164954029,2.33333333333333,1.0,5.0,0.0,6.0,24.0,3.0064,28.0
InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,48.0,0.181818181818182,1.0,65.34,0.0,11.0,9.09090909090909,148.080997467041,7.0,0.0,34.9134,4.79289940828402,2.84444444444444,2.0,6.0,0.0,6.0,11.0,0.2327,11.0
InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,76.0,0.411764705882353,0.0,106.62,4.0,17.0,15.0588235294118,224.130994796753,8.0,6.0,61.798,8.16326530612245,6.47933884297521,7.0,6.0,0.0,6.0,17.0,1.789,17.0
InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,90.0,0.157894736842105,0.0,55.05,0.0,19.0,14.409972299169,277.041993141174,11.0,12.0,71.8,6.43786982248521,3.99583766909469,3.0,3.0,0.0,1.0,18.0,5.2171,19.0
InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,42.0,0.6,0.0,76.75,2.0,10.0,11.0,146.084997177124,7.0,0.0,42.3815,6.69421487603306,5.28925619834711,6.0,5.0,0.0,5.0,11.0,1.6528,10.0
InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,56.0,0.25,0.0,67.77,1.0,12.0,10.0833333333333,154.103996276855,6.0,0.0,45.7176,4.296875,2.77777777777778,3.0,1.0,1.0,2.0,12.0,-0.6812,12.0
InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,56.0,0.0,1.0,26.3,0.0,12.0,7.63888888888889,140.096996307373,6.0,6.0,40.398,3.1640625,1.6,0.0,2.0,0.0,2.0,11.0,1.5382,12.0
InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,78.0,0.117647058823529,0.0,32.59,1.0,17.0,12.4567474048443,198.159995079041,10.0,12.0,67.2758,6.07438016528926,3.76923076923077,2.0,2.0,0.0,2.0,16.0,3.9615,17.0
InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,76.0,0.1875,1.0,89.75,2.0,16.0,14.0625,227.593996047974,9.0,6.0,60.8114,6.07438016528926,4.81663516068053,3.0,5.0,0.0,5.0,16.0,1.09278,16.0
InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,80.0,0.176470588235294,1.0,125.0,2.0,17.0,12.4567474048443,228.191997528076,10.0,11.0,64.1821,5.55765595463138,3.02972651605232,3.0,5.0,0.0,4.0,16.0,2.5271,17.0
InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,62.0,0.571428571428571,0.0,165.15,0.0,14.0,15.0,222.044995307922,8.0,0.0,44.263,8.18685121107266,10.2857142857143,8.0,9.0,0.0,0.0,15.0,0.5495,14.0
InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,272.0,0.236363636363636,0.0,204.42,1.0,55.0,42.1487603305785,712.612988471985,22.0,24.0,191.9459,18.2975156226185,11.52,13.0,7.0,3.0,10.0,51.0,7.0693,55.0
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,20.0,0.4,0.0,0.0,0.0,5.0,6.0,231.293996810913,4.0,0.0,37.229,3.2,3.0,2.0,0.0,0.0,0.0,6.0,2.3836,5.0
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,44.0,0.2,1.0,65.34,0.0,10.0,8.1,136.069997787476,6.0,0.0,30.0464,4.0,2.28571428571429,2.0,6.0,0.0,6.0,10.0,0.1902,10.0
InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,100.0,0.0,0.0,74.6,2.0,20.0,13.005,232.149993896484,7.0,12.0,63.0786,4.83555555555556,1.98347107438017,0.0,4.0,0.0,4.0,18.0,1.8732,20.0
InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,6.0,0.0,0.0,0.0,0.0,2.0,3.0,43.019998550415,2.0,0.0,11.305,2.0,0.0,0.0,0.0,0.0,0.0,3.0,1.0994,2.0
InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,36.0,0.125,1.0,20.31,0.0,8.0,6.125,102.071997642517,4.0,0.0,28.9242,2.52,1.25,1.0,2.0,0.0,2.0,8.0,0.6902,8.0
InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,52.0,0.0,1.0,79.93,1.0,11.0,6.69421487603306,162.218000411987,5.0,10.0,46.872,2.56,1.2409972299169,0.0,2.0,0.0,3.0,10.0,2.585,11.0
InChI%3D1S%2FC9H15Cl6O4P%2Fc10-1-7%282-11%2917-20%2816%2C18-8%283-12%294-13%2919-9%285-14%296-15%2Fh7-9H%2C1-6H2,86.0,0.631578947368421,0.0,54.57,0.0,19.0,20.0,415.786991119385,8.0,0.0,86.5455,10.6875,7.55555555555556,12.0,4.0,0.0,4.0,20.0,4.6829,19.0
InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,134.0,0.8125,0.0,78.9,0.0,32.0,33.0,420.290988922119,20.0,0.0,131.926,25.1036734693878,23.5102040816327,26.0,6.0,0.0,6.0,33.0,7.06610000000001,32.0
InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,74.0,0.125,0.0,52.04,2.0,16.0,11.484375,184.156995773315,10.0,12.0,64.5148,5.36507936507936,3.5,2.0,2.0,0.0,2.0,15.0,2.4418,16.0
InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,38.0,0.555555555555556,0.0,52.9,1.0,9.0,10.0,132.077997207642,6.0,0.0,39.2458,5.76,5.53086419753086,5.0,4.0,0.0,4.0,10.0,0.5366,9.0
InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,144.0,0.0,0.0,57.53,2.0,27.0,17.4156378600823,300.2279920578,10.0,0.0,93.4526,5.49728395061728,2.26420138115393,0.0,3.0,0.0,3.0,24.0,4.401,27.0
InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,104.0,0.181818181818182,1.0,106.47,1.0,22.0,17.3553719008264,309.692995071411,11.0,12.0,81.1542,8.02222222222222,5.28979591836735,4.0,4.0,1.0,5.0,21.0,1.7543,22.0
InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,66.0,0.2,0.0,24.06,2.0,15.0,10.5155555555556,172.14599609375,9.0,12.0,60.1294,5.77777777777778,3.59183673469388,3.0,2.0,0.0,2.0,14.0,3.1256,15.0
InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,88.0,0.0555555555555556,1.0,30.95,1.0,18.0,11.1111111111111,196.167995452881,7.0,15.0,69.5304,4.3491124260355,1.76454293628809,1.0,1.0,0.0,2.0,16.0,3.3966,18.0
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,20.0,0.0,1.0,9.23,0.0,5.0,3.2,64.0429983139038,2.0,0.0,20.053,1.44,0.64,0.0,1.0,0.0,1.0,5.0,0.7968,5.0
InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,16.0,0.0,0.0,32.59,1.0,4.0,5.0,66.0389986038208,3.0,0.0,20.5695,2.25,4.0,0.0,2.0,0.0,2.0,5.0,0.8564,4.0
InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,16.0,0.25,0.0,73.46,1.0,4.0,5.0,72.0229988098145,3.0,0.0,19.0511,2.25,4.0,1.0,2.0,0.0,0.0,5.0,-1.0143,4.0
InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,54.0,0.615384615384615,0.0,65.26,1.0,13.0,14.0,182.11799621582,10.0,0.0,57.2478,9.55102040816327,7.04,8.0,5.0,0.0,5.0,14.0,2.484,13.0
InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,52.0,0.0909090909090909,0.0,92.07,2.0,11.0,9.09090909090909,148.076996803284,6.0,6.0,41.3412,3.6,2.21453287197232,1.0,4.0,0.0,2.0,11.0,1.4058,11.0
InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,110.0,0.0454545454545455,0.0,79.96,0.0,22.0,14.9173553719008,258.167993545532,8.0,12.0,73.308,5.65289256198347,2.390625,1.0,4.0,0.0,2.0,20.0,3.2018,22.0
InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,88.0,0.111111111111111,0.0,94.56,2.0,18.0,13.4320987654321,236.210996627808,10.0,12.0,67.2048,5.32544378698225,3.0625,2.0,4.0,0.0,4.0,17.0,2.7646,18.0
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,20.0,0.0,0.0,20.23,1.0,4.0,5.0,64.0429983139038,2.0,0.0,21.9718,1.0,0.0,0.0,1.0,0.0,1.0,5.0,0.7772,4.0
InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,72.0,0.133333333333333,2.0,139.73,2.0,15.0,10.5155555555556,208.157998085022,8.0,10.0,48.8434,4.24489795918367,2.34319526627219,2.0,4.0,0.0,4.0,14.0,1.6421,15.0
InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,132.0,0.185185185185185,1.0,71.36,0.0,27.0,19.7530864197531,341.664991378784,12.0,16.0,93.805,8.34714003944773,4.13527945888216,5.0,3.0,1.0,5.0,25.0,2.5926,27.0
InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,86.0,0.111111111111111,0.0,52.04,2.0,18.0,13.4320987654321,208.178995132446,10.0,12.0,73.9888,5.76,3.48444444444444,2.0,2.0,0.0,2.0,17.0,3.0586,18.0
InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,148.0,0.258064516129032,3.0,140.24,3.0,31.0,23.6586888657648,386.330993652344,19.0,17.0,115.3806,11.0394808004327,7.5712,8.0,5.0,0.0,6.0,29.0,2.3136,31.0
InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,84.0,0.0,2.0,55.43,3.0,17.0,10.1730103806228,186.152996063232,7.0,15.0,60.7471,3.7856,1.64571428571429,0.0,1.0,0.0,1.0,15.0,2.4371,17.0
InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,100.0,0.19047619047619,0.0,30.33,1.0,21.0,16.3718820861678,246.20799446106,12.0,12.0,87.4687,7.31985731272295,4.25,4.0,3.0,0.0,3.0,20.0,3.2348,21.0
InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,30.0,0.428571428571429,0.0,49.74,0.0,7.0,8.0,108.055997848511,5.0,0.0,29.106,3.9375,5.0,3.0,4.0,0.0,4.0,8.0,0.1886,7.0
InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,48.0,0.0,0.0,26.02,1.0,10.0,8.1,122.105997085571,5.0,6.0,45.0654,2.93877551020408,1.75,0.0,1.0,0.0,1.0,10.0,2.194,10.0
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,26.0,0.0,1.0,68.32,3.0,6.0,4.16666666666667,80.0499992370605,3.0,5.0,18.7931,1.63265306122449,0.979591836734694,0.0,2.0,0.0,2.0,6.0,-0.7827,6.0
InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,88.0,0.0555555555555556,0.0,45.82,0.0,18.0,11.1111111111111,202.147994995117,8.0,12.0,63.506,4.3491124260355,1.96604938271605,1.0,2.0,0.0,0.0,16.0,3.6892,18.0
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,20.0,0.0,0.0,0.0,0.0,4.0,5.0,153.822996139526,2.0,0.0,26.143,1.0,0.0,0.0,0.0,0.0,0.0,5.0,2.5529,4.0
InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,78.0,0.3125,1.0,145.87,0.0,16.0,14.0625,241.054996490479,8.0,5.0,50.7175,5.55765595463138,4.42361111111111,5.0,5.0,2.0,6.0,16.0,1.6086,16.0
InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,88.0,0.157894736842105,0.0,27.96,0.0,19.0,14.409972299169,222.185995101929,11.0,12.0,76.124,6.9632,4.56599286563615,3.0,3.0,0.0,3.0,18.0,4.4764,19.0
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,62.0,0.153846153846154,0.0,91.64,0.0,13.0,11.0769230769231,176.086996078491,6.0,6.0,48.823,4.48148148148148,2.72108843537415,2.0,4.0,0.0,0.0,13.0,2.8578,13.0
InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,82.0,0.294117647058824,0.0,77.3,4.0,17.0,15.0588235294118,218.146994590759,9.0,6.0,67.6688,6.25,5.0176,5.0,3.0,0.0,3.0,17.0,0.279800000000001,17.0
InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,22.0,0.2,1.0,12.53,0.0,5.0,3.2,87.4849977493286,3.0,0.0,20.46,1.0,0.326530612244898,1.0,1.0,0.0,1.0,5.0,0.624,5.0
InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29,480.0,0.0833333333333333,5.0,373.94,5.0,96.0,77.353515625,1168.74997329712,28.0,15.0,313.7822,33.2376543209877,17.3600968847432,8.0,27.0,0.0,28.0,90.0,2.05439999999999,96.0
InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,30.0,0.428571428571429,0.0,45.82,0.0,7.0,8.0,106.059997558594,4.0,0.0,33.532,3.9375,2.8125,3.0,2.0,0.0,0.0,8.0,1.9749,7.0
InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,24.0,0.5,0.0,38.66,0.0,6.0,7.0,94.0489978790283,5.0,0.0,26.585,4.16666666666667,6.0,3.0,3.0,0.0,1.0,7.0,1.3404,6.0
InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,96.0,0.238095238095238,1.0,53.42,0.0,21.0,16.3718820861678,252.191994667053,13.0,12.0,81.715,8.44444444444444,5.05785123966942,5.0,4.0,0.0,4.0,20.0,3.5816,21.0
InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,56.0,0.0,1.0,30.21,0.0,12.0,7.63888888888889,140.096996307373,6.0,11.0,42.484,3.1640625,1.6,0.0,1.0,0.0,2.0,11.0,1.793,12.0
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,60.0,0.0,0.0,20.23,1.0,12.0,10.0833333333333,265.329993247986,5.0,6.0,53.1568,3.39506172839506,1.5625,0.0,1.0,0.0,1.0,12.0,4.6592,12.0
InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,120.0,0.0,0.0,0.0,0.0,24.0,12.5347222222222,240.219993591309,9.0,24.0,87.652,4.75,1.82082644628099,0.0,0.0,0.0,0.0,20.0,5.7372,24.0
InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,52.0,0.0909090909090909,1.0,83.27,0.0,11.0,9.09090909090909,180.213000297546,6.0,0.0,48.9822,3.6,1.97530864197531,1.0,5.0,0.0,5.0,11.0,2.4257,11.0
InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,46.0,0.1,0.0,0.0,0.0,10.0,8.1,120.109996795654,6.0,0.0,45.912,3.40828402366864,2.28571428571429,1.0,0.0,0.0,0.0,10.0,3.3089,10.0
InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,56.0,0.785714285714286,0.0,32.67,0.0,14.0,15.0,188.144995689392,13.0,0.0,65.652,12.0714285714286,11.9289940828402,11.0,3.0,0.0,3.0,15.0,4.1304,14.0
InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,158.0,0.129032258064516,0.0,172.62,1.0,31.0,23.6586888657648,420.338994026184,12.0,12.0,103.2505,8.859375,5.43751795461074,4.0,7.0,2.0,9.0,29.0,3.6541,31.0
InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,148.0,0.0,3.0,106.87,2.0,29.0,21.7027348394768,354.20899105072,10.0,0.0,92.4687,8.02469135802469,4.02472453641494,0.0,7.0,0.0,7.0,27.0,0.372800000000001,29.0
InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,34.0,0.375,0.0,45.82,0.0,8.0,9.0,118.070997238159,5.0,0.0,37.827,4.83950617283951,3.55555555555556,3.0,2.0,0.0,0.0,9.0,2.4902,8.0
InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,64.0,0.0769230769230769,0.0,9.23,0.0,13.0,11.0769230769231,277.340992927551,6.0,6.0,58.044,4.02216066481994,1.77514792899408,1.0,1.0,0.0,1.0,13.0,4.9622,13.0
InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,86.0,0.631578947368421,0.0,54.57,0.0,19.0,20.0,682.492992401123,10.0,0.0,104.9895,10.6875,9.5625,12.0,4.0,0.0,4.0,20.0,5.6195,19.0
InChI%3D1S%2FC5H7N3OS%2Fc1-4-2-10-5%287-4%298-6-3-9%2Fh2-3H%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29,44.0,0.2,1.0,85.75,2.0,10.0,8.1,150.14199924469,7.0,5.0,41.5945,4.0,2.6508875739645,2.0,4.0,0.0,5.0,10.0,1.3647,10.0
InChI%3D1S%2FC19H28O2%2Fc1-18-9-7-13%2820%2911-12%2818%293-4-14-15-5-6-17%2821%2919%2815%2C2%2910-8-16%2814%2918%2Fh3%2C13-16%2C20H%2C4-11H2%2C1-2H3,126.0,0.0,0.0,37.3,1.0,24.0,14.5833333333333,260.206993103027,10.0,0.0,82.7168,4.74687705456936,1.92627824019025,0.0,2.0,0.0,2.0,21.0,3.8792,24.0
InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,42.0,0.0,0.0,52.04,2.0,9.0,7.11111111111111,112.090997695923,5.0,6.0,40.0038,2.72222222222222,1.70414201183432,0.0,2.0,0.0,2.0,9.0,1.1594,9.0
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,24.0,0.0,1.0,18.46,0.0,6.0,4.16666666666667,80.0419979095459,3.0,0.0,21.638,2.22222222222222,1.33333333333333,0.0,2.0,0.0,2.0,6.0,0.0332,6.0
InChI%3D1S%2FC14H12FNO%2Fc1-10%2817%2916-14-8-4-12%285-9-14%2911-2-6-13%2815%297-3-11%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29,84.0,0.111111111111111,0.0,32.59,1.0,18.0,13.4320987654321,217.157994270325,11.0,12.0,67.2338,6.25,4.0,2.0,2.0,0.0,2.0,17.0,4.1006,18.0
InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,44.0,0.2,0.0,32.67,0.0,10.0,8.1,128.089997291565,6.0,6.0,40.64,4.0,2.28571428571429,2.0,3.0,0.0,3.0,10.0,1.8042,10.0
InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,86.0,0.166666666666667,2.0,124.22,1.0,18.0,13.4320987654321,232.110995292664,10.0,5.0,52.2612,5.76,3.48444444444444,3.0,7.0,0.0,6.0,17.0,0.8105,18.0
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,68.0,0.230769230769231,3.0,50.93,0.0,13.0,6.50887573964497,177.128000259399,4.0,0.0,42.5706,1.83673469387755,0.587695133149679,3.0,4.0,0.0,4.0,11.0,0.622,13.0
InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,86.0,0.166666666666667,2.0,145.57,1.0,18.0,13.4320987654321,248.178997039795,10.0,10.0,61.8308,5.76,3.48444444444444,3.0,6.0,0.0,6.0,17.0,2.8374,18.0
InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,90.0,0.25,0.0,52.32,1.0,20.0,15.39,238.180994033813,12.0,12.0,76.6129,8.3232,5.12,5.0,3.0,0.0,3.0,19.0,3.139,20.0
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,50.0,0.181818181818182,0.0,55.05,0.0,11.0,9.09090909090909,146.080996513367,5.0,6.0,41.816,4.13265306122449,2.21453287197232,2.0,3.0,0.0,1.0,11.0,2.1266,11.0
InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,50.0,0.181818181818182,0.0,32.67,0.0,11.0,9.09090909090909,147.087996482849,7.0,6.0,40.598,4.13265306122449,2.5,2.0,3.0,0.0,3.0,11.0,1.9433,11.0
InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,314.0,0.147540983606557,0.0,397.28,4.0,61.0,45.5253963988175,820.647989273071,27.0,24.0,195.8148,17.40234375,10.3834990593926,9.0,16.0,4.0,20.0,56.0,5.75040000000001,61.0
InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,12.0,0.0,0.0,88.67,3.0,3.0,4.0,72.0920009613037,2.0,0.0,20.9001,1.33333333333333,0.0,0.0,3.0,0.0,3.0,4.0,-0.1903,3.0
InChI%3D1S%2FC32H40BrN5O5%2Fc1-16%282%2912-24-29%2840%2937-11-7-10-25%2837%2932%2842%2938%2824%2930%2841%2931%2843-32%2C17%283%294%2935-28%2839%2918-13-20-19-8-6-9-22-26%2819%2921%2827%2833%2934-22%2914-23%2820%2936%285%2915-18%2Fh6%2C8-9%2C13%2C16-18%2C23-25%2C34%2C42H%2C7%2C10-12%2C14-15H2%2C1-5H3%2C%28H%2C35%2C39%29,256.0,0.102040816326531,5.0,122.9,4.0,49.0,31.5918367346939,614.28598690033,16.0,10.0,160.3826,11.3126101586284,4.74542758279783,5.0,8.0,0.0,8.0,43.0,4.06100000000001,49.0
InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,66.0,0.142857142857143,2.0,100.09,0.0,14.0,9.55102040816327,192.154997825623,7.0,10.0,48.638,4.02216066481994,2.08333333333333,2.0,3.0,0.0,3.0,13.0,2.8345,14.0
InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,42.0,0.111111111111111,1.0,82.33,1.0,9.0,7.11111111111111,126.05099773407,5.0,0.0,22.9322,2.72222222222222,1.46938775510204,1.0,6.0,0.0,6.0,9.0,-0.5666,9.0
InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,42.0,0.1,1.0,32.67,0.0,10.0,8.1,128.089997291565,6.0,0.0,38.2332,4.7603305785124,3.11111111111111,1.0,3.0,0.0,3.0,10.0,1.8718,10.0
InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,24.0,0.2,0.0,0.0,0.0,5.0,6.0,100.013996124268,3.0,0.0,12.03,1.63265306122449,5.33333333333333,1.0,0.0,0.0,0.0,6.0,1.5182,5.0
InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,92.0,0.2,0.0,44.48,1.0,20.0,15.39,238.180994033813,11.0,12.0,79.3284,7.69526627218935,4.5,4.0,3.0,0.0,3.0,19.0,3.4564,20.0
InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,100.0,0.0,0.0,60.16,1.0,20.0,13.005,226.169994354248,8.0,12.0,68.8984,4.83555555555556,1.98347107438017,0.0,3.0,0.0,3.0,18.0,2.3526,20.0
InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,70.0,0.0666666666666667,0.0,0.0,0.0,15.0,10.5155555555556,215.037994384766,7.0,12.0,61.898,4.68,2.75,1.0,0.0,0.0,0.0,14.0,4.6604,15.0
InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,30.0,0.428571428571429,0.0,20.31,0.0,7.0,8.0,102.071997642517,4.0,0.0,33.602,3.9375,2.8125,3.0,2.0,0.0,2.0,8.0,0.8747,7.0
InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,14.0,0.25,0.0,37.3,1.0,4.0,5.0,68.0309982299805,4.0,0.0,17.8328,4.0,4.0,1.0,2.0,0.0,2.0,5.0,0.257,4.0
InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,64.0,0.142857142857143,2.0,45.56,0.0,14.0,9.55102040816327,166.118996620178,7.0,6.0,46.4932,4.48148148148148,2.08333333333333,2.0,4.0,0.0,4.0,13.0,1.8378,14.0
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,40.0,0.444444444444444,0.0,114.37,2.0,9.0,10.0,142.053997993469,6.0,0.0,33.5824,4.7603305785124,4.48,4.0,7.0,0.0,5.0,10.0,-0.1611,9.0
InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,78.0,0.0,3.0,56.94,2.0,16.0,9.2421875,176.137996673584,7.0,15.0,52.9034,3.53875236294896,1.546875,0.0,2.0,0.0,3.0,14.0,1.2951,16.0
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,36.0,0.0,0.0,26.02,1.0,8.0,6.125,121.525997161865,5.0,6.0,35.8644,2.52,1.8,0.0,1.0,0.0,1.0,8.0,1.9222,8.0
InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,138.0,0.266666666666667,0.0,13.67,1.0,30.0,22.68,342.291991233826,14.0,18.0,120.8397,12.0,6.76,8.0,1.0,0.0,1.0,28.0,4.579,30.0
InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,56.0,0.166666666666667,0.0,85.95,0.0,12.0,10.0833333333333,162.079996109009,7.0,6.0,40.281,4.296875,2.77777777777778,2.0,3.0,1.0,2.0,12.0,0.4815,12.0
InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,16.0,0.25,0.0,44.08,2.0,4.0,5.0,66.0389986038208,3.0,0.0,20.5525,2.25,4.0,1.0,2.0,0.0,2.0,5.0,0.7077,4.0
InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,40.0,0.111111111111111,1.0,32.67,0.0,9.0,7.11111111111111,116.078997612,5.0,0.0,33.5942,3.2396694214876,1.70414201183432,1.0,3.0,0.0,3.0,9.0,1.4801,9.0
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,14.0,0.25,0.0,17.07,0.0,4.0,5.0,64.0429983139038,4.0,0.0,20.878,4.0,4.0,1.0,1.0,0.0,1.0,5.0,0.7614,4.0
InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,108.0,0.217391304347826,2.0,79.06,2.0,23.0,15.8790170132325,266.198994636536,10.0,16.0,78.8254,7.51300728407908,3.50459707950243,5.0,4.0,0.0,5.0,21.0,1.7829,23.0
InChI%3D1S%2FC14H19N3S%2Fc1-16%282%299-10-17%2812-13-6-5-11-18-13%2914-7-3-4-8-15-14%2Fh3-8%2C11H%2C9-10%2C12H2%2C1-2H3,86.0,0.315789473684211,2.0,48.81,1.0,19.0,14.409972299169,242.241996765137,8.0,11.0,79.4177,7.55555555555556,4.89795918367347,6.0,2.0,0.0,3.0,18.0,1.2942,19.0
InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,34.0,0.5,0.0,76.75,2.0,8.0,9.0,129.049997329712,5.0,0.0,28.8315,4.83950617283951,3.55555555555556,4.0,5.0,0.0,5.0,9.0,0.4321,8.0
InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,98.0,0.15,0.0,0.0,0.0,20.0,15.39,345.418991088867,10.0,12.0,85.037,6.18549346016647,3.98615916955017,3.0,0.0,0.0,0.0,19.0,6.4955,20.0
InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,94.0,0.2,2.0,108.2,4.0,20.0,15.39,252.144994735718,10.0,0.0,59.5068,7.1358024691358,5.12,4.0,6.0,0.0,6.0,19.0,-1.8507,20.0
InChI%3D1S%2FC10H14N2O4S%2Fc1-9-3-5-10%286-4-9%2917%2814%2C15%2916-8-7-12%282%2911-13%2Fh3-6H%2C7-8H2%2C1-2H3,80.0,0.352941176470588,0.0,84.42,0.0,17.0,15.0588235294118,244.186996459961,11.0,6.0,62.786,6.80529300567108,5.0176,6.0,6.0,0.0,6.0,17.0,2.3943,17.0
InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-7-11%282%2916%2828%2822%2C23%2924%298-14%2810%2919-20-15-9-17%2829%2825%2C26%2927%2912-5-3-4-6-13%2812%2918%2815%2921%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,158.0,0.129032258064516,0.0,172.62,1.0,31.0,23.6586888657648,420.338994026184,12.0,12.0,103.472,8.859375,5.25777777777778,4.0,7.0,2.0,9.0,29.0,3.9196,31.0
InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,242.0,0.204081632653061,3.0,118.98,2.0,49.0,33.884214910454,568.367985725403,20.0,16.0,159.4301,14.6319444444444,6.43681025275899,10.0,9.0,0.0,9.0,44.0,4.3232,49.0
InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,66.0,0.0714285714285714,1.0,58.71,0.0,14.0,9.55102040816327,168.110996246338,6.0,11.0,50.565,4.02216066481994,1.92,1.0,3.0,0.0,1.0,13.0,2.6662,14.0
InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,76.0,0.3125,1.0,100.23,0.0,16.0,14.0625,216.115996360779,8.0,5.0,55.2945,6.07438016528926,3.02972651605232,5.0,8.0,0.0,9.0,16.0,0.2911,16.0
InChI%3D1S%2FC15H11NO2%2Fc1-9%2817%2916-10-6-7-12-11-4-2-3-5-13%2811%2915%2818%2914%2812%298-10%2Fh2-8H%2C1H3%2C%28H%2C16%2C17%29,98.0,0.05,0.0,49.66,1.0,20.0,13.005,226.169994354248,9.0,12.0,70.7083,5.17479191438763,2.4,1.0,3.0,0.0,3.0,18.0,3.5059,20.0
InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,116.0,0.166666666666667,0.0,107.7,2.0,24.0,19.3263888888889,316.252994537354,14.0,12.0,89.1756,8.39273356401384,5.5,4.0,6.0,0.0,6.0,23.0,4.816,24.0
InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,68.0,0.823529411764706,0.0,32.67,0.0,17.0,18.0,224.177994728088,16.0,0.0,79.503,15.0588235294118,15.0,14.0,3.0,0.0,3.0,18.0,5.3007,17.0
InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,34.0,0.5,0.0,96.98,3.0,8.0,9.0,126.05099773407,5.0,0.0,29.9423,4.83950617283951,3.55555555555556,4.0,6.0,0.0,6.0,9.0,-0.5451,8.0
InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,30.0,0.0,0.0,0.0,0.0,7.0,5.14285714285714,84.076997756958,4.0,6.0,31.179,2.34375,1.5,0.0,0.0,0.0,0.0,7.0,1.995,7.0
InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,132.0,0.0,2.0,94.34,2.0,27.0,22.2908093278464,338.209991455078,10.0,0.0,92.9477,9.46745562130178,5.51770095793419,0.0,6.0,0.0,6.0,26.0,1.1616,27.0
InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,16.0,0.0,0.0,41.11,0.0,4.0,5.0,68.0349988937378,3.0,0.0,20.071,2.25,4.0,0.0,2.0,0.0,2.0,5.0,0.7317,4.0
InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,84.0,0.473684210526316,0.0,43.37,0.0,19.0,17.0526315789474,285.064992904663,12.0,6.0,78.7265,9.8336483931947,6.81656804733728,9.0,2.0,1.0,3.0,19.0,2.0432,19.0
InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,80.0,0.176470588235294,1.0,106.39,1.0,17.0,12.4567474048443,228.191997528076,9.0,10.0,62.9018,5.55765595463138,3.02972651605232,3.0,6.0,0.0,7.0,16.0,2.455,17.0
InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,32.0,0.0,1.0,56.62,1.0,7.0,5.14285714285714,108.125,3.0,5.0,30.46,1.85185185185185,0.96,0.0,2.0,0.0,3.0,7.0,0.7088,7.0
InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,74.0,0.125,0.0,41.82,1.0,16.0,11.484375,190.136995315552,8.0,11.0,60.5638,5.36507936507936,2.76543209876543,2.0,3.0,0.0,3.0,15.0,2.7624,16.0
InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,52.0,0.0,1.0,38.69,1.0,11.0,6.69421487603306,132.073996543884,5.0,6.0,34.2298,2.56,1.2409972299169,0.0,3.0,0.0,3.0,10.0,1.1209,11.0
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,30.0,0.0,0.0,0.0,0.0,7.0,5.14285714285714,107.518997192383,4.0,6.0,31.452,2.34375,1.5,0.0,0.0,0.0,0.0,7.0,2.34,7.0
InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,96.0,0.380952380952381,2.0,220.4,5.0,21.0,16.3718820861678,316.356000900269,13.0,10.0,86.6239,8.44444444444444,5.7315296566077,8.0,9.0,0.0,11.0,20.0,1.2275,21.0
InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,38.0,0.555555555555556,0.0,93.07,1.0,9.0,10.0,150.137998580933,7.0,0.0,42.1196,5.76,5.53086419753086,5.0,2.0,1.0,3.0,10.0,-1.51,9.0
InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,282.0,0.157894736842105,0.0,300.12,4.0,57.0,41.6288088642659,710.563988685608,27.0,30.0,193.9072,18.0697278911565,10.5024005486968,9.0,14.0,2.0,16.0,52.0,8.5472,57.0
InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,128.0,0.285714285714286,2.0,79.87,3.0,28.0,20.7270408163265,330.241992950439,17.0,11.0,98.3364,11.1111111111111,6.84297520661157,8.0,4.0,0.0,5.0,26.0,1.7483,28.0
InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,72.0,0.1875,2.0,82.33,0.0,16.0,11.484375,232.244998931885,9.0,0.0,60.5334,5.915,3.5,3.0,6.0,0.0,6.0,15.0,0.4597,16.0
InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,16.0,0.25,0.0,0.0,0.0,4.0,5.0,60.0549983978271,3.0,0.0,25.011,2.25,4.0,1.0,0.0,0.0,0.0,5.0,1.7485,4.0
InChI%3D1S%2FC16H23NO6%2Fc1-9-13%2818%2923-11-5-7-17-6-4-10%2812%2811%2917%298-22-14%2819%2916%283%2C21%2915%289%2C2%2920%2Fh4%2C9%2C11-12%2C20-21H%2C5-8H2%2C1-3H3,130.0,0.0,3.0,97.5,3.0,25.0,17.8112,302.176992416382,8.0,0.0,78.0545,6.06375,2.80612244897959,0.0,6.0,0.0,6.0,23.0,-0.240499999999999,25.0
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,48.0,0.0,0.0,26.02,1.0,10.0,8.1,122.105997085571,5.0,6.0,45.0654,2.93877551020408,1.75,0.0,1.0,0.0,1.0,10.0,2.194,10.0
InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,20.0,0.4,0.0,26.3,0.0,5.0,6.0,80.0419979095459,4.0,0.0,21.963,3.2,5.33333333333333,2.0,2.0,0.0,2.0,6.0,0.693,5.0
InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,54.0,0.5,0.0,124.83,1.0,12.0,13.0,182.066995620728,6.0,0.0,34.7782,6.45333333333333,8.33333333333333,6.0,3.0,3.0,6.0,13.0,-6.879,12.0
InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,84.0,0.0,3.0,56.94,2.0,17.0,10.1730103806228,188.148996353149,7.0,15.0,57.6404,3.7856,1.64571428571429,0.0,2.0,0.0,3.0,15.0,1.6035,17.0
InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,42.0,0.444444444444444,0.0,32.67,0.0,9.0,10.0,149.050995826721,5.0,0.0,29.097,4.0,5.53086419753086,4.0,3.0,0.0,3.0,10.0,1.552,9.0
InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,44.0,0.4,0.0,75.96,1.0,10.0,11.0,148.076996803284,7.0,0.0,38.6783,5.625,7.90123456790123,4.0,4.0,1.0,5.0,11.0,-1.0504,10.0
InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,98.0,0.428571428571429,1.0,113.04,5.0,21.0,19.047619047619,289.155993461609,14.0,5.0,70.3366,9.20918367346939,9.58579881656805,9.0,5.0,0.0,6.0,21.0,1.5092,21.0
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,48.0,0.0,0.0,20.23,1.0,10.0,8.1,194.423995018005,5.0,6.0,43.1368,2.93877551020408,1.75,0.0,1.0,0.0,1.0,10.0,3.3524,10.0
InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,22.0,0.0,1.0,26.3,0.0,5.0,3.2,68.0309982299805,3.0,0.0,15.576,1.0,0.444444444444444,0.0,2.0,0.0,2.0,5.0,-0.0667,5.0
InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,84.0,0.0,2.0,55.43,3.0,17.0,10.1730103806228,186.152996063232,7.0,15.0,60.7471,3.7856,1.64571428571429,0.0,1.0,0.0,1.0,15.0,2.4371,17.0
InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,106.0,0.0476190476190476,2.0,77.54,2.0,21.0,13.9591836734694,242.172994613647,10.0,6.0,66.6002,5.080078125,2.49215792320173,1.0,5.0,0.0,5.0,19.0,1.327,21.0
InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,154.0,0.0689655172413793,0.0,94.83,3.0,29.0,19.3222354340071,332.225991249084,12.0,0.0,95.0484,6.25,2.48601989116157,2.0,5.0,0.0,5.0,26.0,1.5576,29.0
InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,102.0,0.0952380952380952,2.0,118.68,2.0,21.0,13.9591836734694,266.216996192932,10.0,11.0,68.9229,5.78,2.88,2.0,5.0,0.0,4.0,19.0,3.182,21.0
InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,130.0,0.111111111111111,3.0,112.31,0.0,27.0,17.4156378600823,328.267994880676,11.0,16.0,91.5052,7.70914127423823,3.75887573964497,3.0,6.0,0.0,5.0,24.0,3.6913,27.0
InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,16.0,0.25,0.0,67.77,1.0,4.0,5.0,70.0269985198975,3.0,0.0,15.5826,2.25,4.0,1.0,1.0,1.0,2.0,5.0,-3.0218,4.0
InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,48.0,0.1,1.0,63.64,0.0,10.0,8.1,134.073997497559,5.0,5.0,36.767,2.93877551020408,1.55017301038062,1.0,3.0,0.0,2.0,10.0,1.1599,10.0
InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,164.0,0.0,0.0,0.0,0.0,25.0,13.44,510.092987060547,6.0,0.0,92.452,2.22222222222222,0.473372781065089,0.0,0.0,0.0,0.0,21.0,5.8616,25.0
InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,16.0,0.25,0.0,32.67,0.0,4.0,5.0,68.0349988937378,3.0,0.0,19.482,2.25,4.0,1.0,3.0,0.0,3.0,5.0,0.2294,4.0
InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,50.0,0.3,0.0,36.6,0.0,10.0,11.0,161.059998512268,4.0,0.0,48.6675,3.6,1.97530864197531,3.0,4.0,0.0,4.0,11.0,0.7793,10.0
InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,60.0,0.230769230769231,1.0,99.73,2.0,13.0,11.0769230769231,172.106997489929,7.0,5.0,45.3086,5.0242214532872,3.32409972299169,3.0,6.0,0.0,6.0,13.0,0.0689000000000001,13.0
InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,240.0,0.270833333333333,0.0,104.14,2.0,48.0,35.3107638888889,601.291984558105,24.0,6.0,171.9546,14.6319444444444,6.95155709342561,13.0,7.0,0.0,7.0,44.0,5.41540000000001,48.0
InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,68.0,0.0,0.0,47.58,0.0,14.0,12.0714285714286,265.913993835449,6.0,6.0,55.912,4.68,2.02040816326531,0.0,2.0,0.0,2.0,14.0,4.04356,14.0
InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,44.0,0.5,0.0,73.13,2.0,10.0,11.0,148.076996803284,6.0,0.0,40.7296,5.625,6.4,5.0,5.0,0.0,5.0,11.0,-0.2686,10.0
InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,84.0,0.0588235294117647,0.0,45.82,0.0,17.0,10.1730103806228,190.136995315552,6.0,11.0,60.178,3.7856,1.55555555555556,1.0,2.0,0.0,0.0,15.0,3.3698,17.0
InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,46.0,0.545454545454545,0.0,85.49,2.0,11.0,12.0,185.525996208191,8.0,0.0,45.2376,7.63888888888889,5.32544378698225,6.0,6.0,0.0,6.0,12.0,0.1149,11.0
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,20.0,0.4,0.0,53.31,2.0,5.0,6.0,82.0379981994629,4.0,0.0,21.9815,3.2,5.33333333333333,2.0,3.0,0.0,3.0,6.0,0.5157,5.0
InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,22.0,0.2,1.0,12.53,0.0,5.0,3.2,64.0429983139038,3.0,0.0,20.031,1.0,0.326530612244898,1.0,1.0,0.0,1.0,5.0,0.7952,5.0
InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,128.0,0.185185185185185,1.0,63.68,1.0,27.0,19.7530864197531,363.114991188049,12.0,12.0,96.5842,9.27392257121987,5.04166666666667,5.0,4.0,0.0,4.0,25.0,4.3926,27.0
InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,44.0,0.2,0.0,61.69,2.0,10.0,8.1,132.077997207642,7.0,6.0,37.3062,4.0,2.28571428571429,2.0,4.0,0.0,4.0,10.0,1.8856,10.0
InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,34.0,0.125,1.0,41.9,0.0,8.0,6.125,108.055997848511,5.0,0.0,25.3732,3.11111111111111,1.8,1.0,4.0,0.0,4.0,8.0,0.4091,8.0
InChI%3D1S%2FC21H16%2Fc1-13-6-7-15-12-20-17-5-3-2-4-14%2817%298-9-18%2820%2919-11-10-16%2813%2921%2815%2919%2Fh2-9%2C12H%2C10-11H2%2C1H3,126.0,0.0,0.0,0.0,0.0,25.0,13.44,252.230993270874,10.0,21.0,91.105,5.0,1.92627824019025,0.0,0.0,0.0,0.0,21.0,5.5532,25.0
InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,54.0,0.25,0.0,62.1,0.0,12.0,10.0833333333333,158.095996856689,8.0,6.0,46.095,4.88888888888889,2.77777777777778,3.0,5.0,0.0,5.0,12.0,2.2021,12.0
InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,102.0,0.15,3.0,43.17,0.0,20.0,10.88,218.150995254517,7.0,0.0,53.1826,3.74609781477627,1.41964689904934,3.0,5.0,0.0,5.0,17.0,-1.0058,20.0
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,38.0,0.555555555555556,0.0,26.3,0.0,9.0,10.0,128.085996627808,7.0,0.0,40.611,5.76,7.0,5.0,2.0,0.0,2.0,10.0,1.7617,9.0
InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,104.0,0.19047619047619,2.0,132.68,1.0,21.0,16.3718820861678,303.17699432373,11.0,10.0,64.4168,6.40582726326743,4.25,4.0,5.0,0.0,5.0,20.0,3.9848,21.0
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InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,6.0,0.0,0.0,20.23,1.0,2.0,3.0,40.0209989547729,2.0,0.0,12.7598,2.0,0.0,0.0,1.0,0.0,1.0,3.0,-0.00140000000000001,2.0
InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,134.0,0.037037037037037,3.0,97.5,3.0,27.0,19.7530864197531,326.198991775513,9.0,0.0,87.1925,7.935,3.70408163265306,1.0,6.0,0.0,6.0,25.0,0.2374,27.0
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InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,326.0,0.142857142857143,0.0,437.74,6.0,63.0,47.4784580498866,852.645988464355,27.0,24.0,199.1444,17.8752,10.52734375,9.0,18.0,4.0,22.0,58.0,5.1616,63.0
InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,114.0,0.0833333333333333,0.0,75.89,3.0,24.0,16.84375,270.22999382019,10.0,12.0,93.7375,7.71349862258953,4.30839002267574,2.0,3.0,0.0,3.0,22.0,3.7987,24.0
InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,30.0,0.0,0.0,32.59,1.0,7.0,5.14285714285714,90.0609979629517,4.0,0.0,27.6895,2.34375,1.18518518518519,0.0,2.0,0.0,2.0,7.0,1.3906,7.0
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,74.0,0.125,0.0,61.27,2.0,16.0,11.484375,188.144995689392,10.0,12.0,61.7828,5.36507936507936,3.5,2.0,3.0,0.0,3.0,15.0,2.6433,16.0
InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,88.0,0.0555555555555556,1.0,48.39,1.0,18.0,11.1111111111111,202.147994995117,8.0,15.0,64.6844,4.3491124260355,1.86121256391527,1.0,2.0,0.0,3.0,16.0,3.1768,18.0
InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,72.0,0.1875,0.0,32.67,0.0,16.0,11.484375,188.144995689392,8.0,12.0,60.818,5.915,2.98224852071006,3.0,3.0,0.0,2.0,15.0,3.5061,16.0
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,62.0,0.0,0.0,52.04,2.0,13.0,8.59171597633136,148.123996734619,5.0,11.0,52.7728,3.39506172839506,1.5625,0.0,2.0,0.0,2.0,12.0,2.0042,13.0
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,20.0,0.2,0.0,32.59,1.0,5.0,6.0,78.0499982833862,4.0,0.0,25.1865,3.2,3.0,1.0,2.0,0.0,2.0,6.0,1.2465,5.0
InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,100.0,0.19047619047619,0.0,23.55,0.0,21.0,16.3718820861678,248.199994087219,12.0,12.0,84.9705,7.31985731272295,4.25,4.0,3.0,0.0,3.0,20.0,3.0496,21.0
InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,6.0,0.0,0.0,17.07,0.0,2.0,3.0,40.0209989547729,2.0,0.0,11.738,2.0,0.0,0.0,1.0,0.0,1.0,3.0,0.2052,2.0
InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,20.0,0.0,0.0,0.0,0.0,4.0,5.0,113.925996780396,2.0,0.0,21.219,1.0,0.0,0.0,0.0,0.0,0.0,5.0,2.1072,4.0
InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,44.0,0.727272727272727,0.0,52.9,1.0,11.0,12.0,156.099996566772,9.0,0.0,48.5958,9.09090909090909,7.43801652892562,8.0,4.0,0.0,4.0,12.0,1.5424,11.0
InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,72.0,0.375,0.0,53.16,3.0,16.0,14.0625,202.151995658875,11.0,6.0,64.9436,7.35,5.26446280991736,6.0,4.0,0.0,4.0,16.0,1.0488,16.0
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,40.0,0.111111111111111,0.0,3.24,0.0,9.0,7.11111111111111,110.094997406006,5.0,6.0,40.769,3.2396694214876,2.0,1.0,1.0,0.0,1.0,9.0,1.7526,9.0
InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,88.0,0.0555555555555556,2.0,52.58,0.0,18.0,11.1111111111111,208.127994537354,7.0,15.0,58.808,4.3491124260355,1.86121256391527,1.0,2.0,0.0,4.0,16.0,2.5478,18.0
InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,34.0,0.5,0.0,76.75,2.0,8.0,9.0,122.062997817993,5.0,0.0,33.0535,4.83950617283951,3.55555555555556,4.0,5.0,0.0,5.0,9.0,0.6486,8.0
InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,38.0,0.555555555555556,0.0,58.97,0.0,9.0,10.0,136.065997123718,6.0,0.0,35.197,5.76,3.70247933884298,5.0,5.0,0.0,5.0,10.0,1.1462,9.0
InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,90.0,0.210526315789474,2.0,124.48,1.0,19.0,14.409972299169,256.201996803284,11.0,10.0,71.0437,6.43786982248521,3.99583766909469,4.0,5.0,0.0,5.0,18.0,3.6422,19.0
InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,146.0,0.166666666666667,1.0,119.25,2.0,30.0,22.68,385.673990249634,14.0,12.0,100.4916,9.87128177393186,5.3890306122449,5.0,6.0,1.0,7.0,28.0,1.8128,30.0
InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,34.0,0.5,0.0,73.13,2.0,8.0,9.0,124.054997444153,6.0,0.0,31.5176,4.83950617283951,4.5,4.0,5.0,0.0,5.0,9.0,-1.0472,8.0
InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,90.0,0.0,2.0,70.35,2.0,18.0,11.1111111111111,202.155996322632,7.0,15.0,60.9574,4.03292181069959,1.76454293628809,0.0,3.0,0.0,4.0,16.0,1.2375,18.0
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,36.0,0.5,0.0,40.46,2.0,8.0,9.0,251.860996246338,4.0,0.0,44.1926,3.92,2.0,4.0,2.0,0.0,2.0,9.0,0.7472,8.0
InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,128.0,0.259259259259259,2.0,143.54,2.0,27.0,19.7530864197531,344.266994476318,11.0,16.0,98.0576,9.27392257121987,4.6464,7.0,7.0,0.0,6.0,25.0,2.5807,27.0
InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,72.0,0.133333333333333,2.0,124.63,2.0,15.0,10.5155555555556,192.089996337891,8.0,10.0,43.2324,4.24489795918367,2.34319526627219,2.0,4.0,0.0,4.0,14.0,1.1736,15.0
InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,80.0,0.176470588235294,2.0,107.15,1.0,17.0,12.4567474048443,216.111995697021,9.0,5.0,51.7322,5.55765595463138,3.25,3.0,6.0,0.0,5.0,16.0,0.648,17.0
InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,146.0,0.1,2.0,100.41,1.0,30.0,25.2622222222222,378.230990409851,11.0,0.0,102.4009,11.0394808004327,6.49108367626886,3.0,7.0,0.0,7.0,29.0,1.5084,30.0
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,10.0,0.0,0.0,23.79,0.0,3.0,4.0,50.0399990081787,3.0,0.0,15.81,3.0,4.0,0.0,1.0,0.0,1.0,4.0,0.69598,3.0
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,16.0,0.25,0.0,0.0,0.0,4.0,5.0,83.496997833252,3.0,0.0,25.19,2.25,4.0,1.0,0.0,0.0,0.0,5.0,1.9249,4.0
InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,72.0,0.133333333333333,2.0,126.84,2.0,15.0,10.5155555555556,206.161997795105,8.0,10.0,51.0484,4.24489795918367,2.34319526627219,2.0,3.0,0.0,3.0,14.0,2.2471,15.0
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,40.0,0.111111111111111,0.0,35.25,1.0,9.0,7.11111111111111,114.082997322083,5.0,6.0,37.4064,3.2396694214876,1.70414201183432,1.0,2.0,0.0,2.0,9.0,1.2774,9.0
InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,96.0,0.428571428571429,1.0,169.77,6.0,21.0,19.047619047619,288.134994506836,8.0,6.0,69.7788,9.9039780521262,5.0,9.0,12.0,0.0,12.0,21.0,-4.0104,21.0
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InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,60.0,0.8,0.0,32.67,0.0,15.0,16.0,200.155995368958,14.0,0.0,70.269,13.0666666666667,13.0,12.0,3.0,0.0,3.0,16.0,4.5205,15.0
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,10.0,0.333333333333333,0.0,0.0,0.0,3.0,4.0,94.9279975891113,3.0,0.0,21.44,3.0,4.0,1.0,0.0,0.0,0.0,4.0,1.464,3.0
InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,96.0,0.0,1.0,83.83,2.0,19.0,14.409972299169,236.137993812561,8.0,0.0,62.7916,5.17479191438763,2.28435455086258,0.0,5.0,0.0,5.0,18.0,1.721,19.0
InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,106.0,0.0,0.0,94.83,3.0,21.0,13.9591836734694,248.148993492126,8.0,12.0,64.7434,5.080078125,2.08601177003169,0.0,5.0,0.0,5.0,19.0,1.5788,21.0
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InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,100.0,0.318181818181818,1.0,29.8,1.0,22.0,17.3553719008264,262.206994056702,11.0,12.0,88.0927,9.20918367346939,5.9504132231405,7.0,3.0,0.0,3.0,21.0,1.2413,22.0
InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,82.0,0.0588235294117647,0.0,0.0,0.0,17.0,12.4567474048443,285.943992614746,9.0,12.0,71.918,5.10416666666667,2.83111111111111,1.0,0.0,0.0,0.0,16.0,5.9672,17.0
InChI%3D1S%2FC18H25NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,134.0,0.037037037037037,3.0,97.5,3.0,27.0,19.7530864197531,326.198991775513,9.0,0.0,87.2165,7.935,3.70408163265306,1.0,6.0,0.0,6.0,25.0,0.317300000000001,27.0
InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,34.0,0.125,1.0,32.67,0.0,8.0,6.125,104.067997932434,5.0,0.0,28.9052,3.11111111111111,1.8,1.0,3.0,0.0,3.0,8.0,0.8676,8.0
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,106.0,0.227272727272727,0.0,35.53,0.0,22.0,17.3553719008264,287.636992454529,13.0,12.0,83.611,7.51300728407908,4.73338203067933,5.0,3.0,0.0,3.0,21.0,4.3374,22.0
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,44.0,0.2,1.0,68.01,2.0,10.0,8.1,130.085997581482,6.0,6.0,35.8906,4.0,2.28571428571429,2.0,4.0,0.0,4.0,10.0,-0.3149,10.0
InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,264.0,0.222222222222222,0.0,140.65,0.0,54.0,41.1694101508916,670.577987670898,22.0,24.0,196.6482,18.5562130177515,11.2753019575177,12.0,6.0,2.0,8.0,50.0,8.3504,54.0
InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,142.0,0.0357142857142857,3.0,122.49,2.0,28.0,20.7270408163265,342.197991371155,9.0,0.0,89.6208,7.78799351000541,3.68,1.0,7.0,0.0,7.0,26.0,0.136600000000001,28.0
InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,196.0,0.131578947368421,0.0,238.2,1.0,38.0,28.0193905817175,524.424993515015,14.0,17.0,118.6129,10.285,6.02770083102493,5.0,9.0,3.0,12.0,35.0,4.2066,38.0
InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,46.0,0.1,1.0,12.53,0.0,10.0,5.76,112.086997032166,5.0,6.0,35.135,2.31952662721893,0.996539792387543,1.0,1.0,0.0,1.0,9.0,1.7579,10.0
InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,64.0,0.142857142857143,1.0,69.19,2.0,14.0,12.0714285714286,201.575996398926,8.0,6.0,54.7514,5.77777777777778,4.38781163434903,2.0,3.0,0.0,3.0,14.0,0.6209,14.0
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,50.0,0.454545454545455,0.0,80.92,4.0,11.0,12.0,295.869995117188,7.0,0.0,51.6152,5.61224489795918,3.515625,5.0,4.0,0.0,4.0,12.0,-0.7802,11.0
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,40.0,0.111111111111111,0.0,29.46,1.0,9.0,7.11111111111111,116.074996948242,6.0,6.0,34.6588,3.2396694214876,2.0,1.0,2.0,0.0,2.0,9.0,1.4008,9.0
InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,100.0,0.19047619047619,0.0,53.31,2.0,21.0,16.3718820861678,273.633993148804,9.0,12.0,78.9475,7.31985731272295,3.81440443213296,4.0,3.0,0.0,3.0,20.0,3.7262,21.0
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,16.0,0.0,0.0,0.0,0.0,4.0,5.0,83.496997833252,3.0,0.0,25.284,2.25,4.0,0.0,0.0,0.0,0.0,5.0,2.1489,4.0
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,40.0,0.7,0.0,32.67,0.0,10.0,11.0,140.10099697113,8.0,0.0,47.184,8.1,6.4,7.0,3.0,0.0,3.0,11.0,2.57,10.0
InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,22.0,0.666666666666667,0.0,49.69,2.0,6.0,7.0,96.040997505188,6.0,0.0,24.9906,6.0,6.0,4.0,3.0,0.0,3.0,7.0,-1.0124,6.0
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,50.0,0.0909090909090909,0.0,52.82,2.0,11.0,9.09090909090909,142.09299659729,7.0,6.0,43.5046,4.13265306122449,3.26530612244898,1.0,3.0,0.0,3.0,11.0,2.0001,11.0
InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,54.0,0.416666666666667,0.0,85.49,2.0,12.0,13.0,197.536995887756,7.0,0.0,49.5606,6.45333333333333,5.33333333333333,5.0,6.0,0.0,6.0,13.0,0.8494,12.0
InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,58.0,0.230769230769231,0.0,41.82,1.0,13.0,11.0769230769231,166.114995956421,9.0,6.0,53.0088,5.671875,4.1522491349481,3.0,3.0,0.0,3.0,13.0,2.6932,13.0
InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,110.0,0.136363636363636,1.0,85.89,0.0,22.0,17.3553719008264,313.67699432373,9.0,6.0,75.9972,6.62993572084481,3.85484830458061,3.0,4.0,1.0,5.0,21.0,2.3888,22.0
InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,52.0,0.769230769230769,0.0,67.77,1.0,13.0,14.0,178.125995635986,12.0,0.0,57.1356,11.0769230769231,13.0909090909091,10.0,1.0,1.0,2.0,14.0,0.489099999999999,13.0
InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,82.0,0.166666666666667,0.0,27.96,0.0,18.0,13.4320987654321,210.174995422363,11.0,12.0,71.387,6.80529300567108,4.30178326474623,3.0,3.0,0.0,3.0,17.0,4.168,18.0
InChI%3D1S%2FC6H3N3O5%2Fc10-6-8-7-5%2814-6%293-1-2-4%2813-3%299%2811%2912%2Fh1-2H%2C%28H%2C8%2C10%29,72.0,0.133333333333333,2.0,118.11,1.0,15.0,10.5155555555556,194.08199596405,8.0,10.0,42.4868,4.24489795918367,2.34319526627219,2.0,5.0,0.0,5.0,14.0,1.4666,15.0
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,36.0,0.0,0.0,52.04,2.0,8.0,6.125,100.079998016357,4.0,6.0,35.2668,2.52,1.48760330578512,0.0,2.0,0.0,2.0,8.0,0.851,8.0
InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,128.0,0.333333333333333,0.0,30.74,1.0,27.0,22.2908093278464,322.257991790771,8.0,12.0,108.5327,10.518626734843,5.51770095793419,9.0,2.0,0.0,2.0,26.0,3.2375,27.0
InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,40.0,0.444444444444444,0.0,76.75,2.0,9.0,10.0,134.073997497559,5.0,0.0,37.6945,4.7603305785124,4.48,4.0,5.0,0.0,5.0,10.0,1.1186,9.0
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,30.0,0.142857142857143,1.0,30.21,0.0,7.0,5.14285714285714,92.0529975891113,4.0,5.0,24.0955,2.34375,1.18518518518519,1.0,1.0,0.0,2.0,7.0,1.0921,7.0
InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,86.0,0.421052631578947,0.0,71.01,1.0,19.0,17.0526315789474,287.06099319458,11.0,6.0,78.3026,9.03125,5.87755102040816,8.0,2.0,1.0,3.0,19.0,-0.1265,19.0
InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,50.0,0.0,0.0,17.07,0.0,10.0,8.1,124.097996711731,4.0,0.0,41.779,2.56,2.28571428571429,0.0,1.0,0.0,1.0,10.0,2.3218,10.0
InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,164.0,0.125,0.0,176.11,1.0,32.0,24.638671875,432.34999370575,13.0,17.0,106.4566,9.0944,5.50676378772112,4.0,7.0,2.0,9.0,30.0,5.8558,32.0
InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,112.0,0.1,0.0,80.26,0.0,20.0,15.39,384.812990188599,6.0,0.0,68.704,4.01388888888889,1.36979785969084,2.0,2.0,2.0,4.0,19.0,0.5641,20.0
InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,46.0,0.636363636363636,0.0,76.75,2.0,11.0,12.0,158.095996856689,8.0,0.0,46.9985,7.63888888888889,6.25,7.0,5.0,0.0,5.0,12.0,2.0429,11.0
InChI%3D1S%2FC7H14N4O4%2Fc1-11%2810-15%297%2814%299-4-2-3-5%288%296%2812%2913%2Fh5H%2C2-4%2C8H2%2C1H3%2C%28H%2C9%2C14%29%28H%2C12%2C13%29,62.0,0.5,0.0,133.03,2.0,14.0,15.0,204.100996017456,10.0,0.0,52.2264,8.18685121107266,6.9757785467128,7.0,6.0,1.0,7.0,15.0,-2.3458,14.0
InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,80.0,0.0625,1.0,32.67,0.0,16.0,11.484375,188.144995689392,6.0,6.0,59.2462,4.10763888888889,1.96875,1.0,3.0,0.0,3.0,15.0,3.4349,16.0
InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,56.0,0.0,0.0,26.02,1.0,12.0,7.63888888888889,134.116996765137,6.0,11.0,48.3604,3.1640625,1.6,0.0,1.0,0.0,1.0,11.0,2.422,12.0
InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,92.0,0.105263157894737,3.0,76.26,0.0,19.0,12.0554016620499,222.138995170593,9.0,15.0,61.716,4.93827160493827,2.29072315558802,2.0,3.0,0.0,3.0,17.0,3.0257,19.0
InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,236.0,0.291666666666667,0.0,29.54,0.0,48.0,35.3107638888889,585.339984893799,25.0,6.0,186.725,15.48,7.84765625,14.0,3.0,0.0,3.0,44.0,10.4663,48.0
InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,78.0,0.470588235294118,0.0,163.25,5.0,17.0,18.0,250.101994514465,10.0,0.0,58.58,8.99173553719008,5.68047337278106,8.0,10.0,0.0,10.0,18.0,-2.8439,17.0
InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,110.0,0.52,1.0,46.15,0.0,25.0,20.3136,308.203991889954,16.0,6.0,92.762,12.3688888888889,7.42439737034332,13.0,5.0,0.0,5.0,24.0,3.7177,25.0
InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,30.0,0.142857142857143,1.0,32.67,0.0,7.0,5.14285714285714,92.0569982528687,4.0,0.0,24.3822,2.34375,1.18518518518519,1.0,3.0,0.0,3.0,7.0,0.7015,7.0
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,34.0,0.125,1.0,41.9,0.0,8.0,6.125,108.055997848511,5.0,0.0,25.4672,3.11111111111111,1.8,1.0,4.0,0.0,4.0,8.0,0.6331,8.0
InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,62.0,0.0666666666666667,1.0,32.67,0.0,15.0,13.0666666666667,188.144995689392,8.0,0.0,61.3182,9.2421875,6.9757785467128,1.0,3.0,0.0,3.0,15.0,3.8223,15.0
InChI%3D1S%2FC13H12F2N6O%2Fc14-10-1-2-11%2812%2815%293-10%2913%2822%2C4-20-8-16-6-18-20%295-21-9-17-7-19-21%2Fh1-3%2C6-9%2C22H%2C4-5H2,116.0,0.208333333333333,2.0,81.65,1.0,24.0,16.84375,294.179993629456,9.0,16.0,70.2988,7.26643598615917,4.11032990805841,5.0,5.0,0.0,7.0,22.0,0.735799999999999,24.0
InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,64.0,0.285714285714286,1.0,127.43,3.0,14.0,12.0714285714286,192.089996337891,9.0,5.0,48.6152,5.77777777777778,4.38781163434903,4.0,6.0,0.0,5.0,14.0,1.1273,14.0
InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,90.0,0.157894736842105,1.0,52.98,0.0,19.0,14.409972299169,230.161994934082,10.0,6.0,64.4639,6.43786982248521,3.32179930795848,3.0,5.0,0.0,5.0,18.0,1.7786,19.0
InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,110.0,0.173913043478261,2.0,162.81,2.0,23.0,18.3402646502836,296.157994270325,10.0,11.0,77.1466,8.203125,5.55149744338934,4.0,9.0,0.0,8.0,22.0,2.7788,23.0
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,82.0,0.0588235294117647,0.0,52.04,2.0,17.0,12.4567474048443,243.05199432373,9.0,12.0,70.7228,5.10416666666667,2.83111111111111,1.0,2.0,0.0,2.0,16.0,3.8248,17.0
InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,46.0,0.1,0.0,45.82,0.0,10.0,8.1,130.081996917725,6.0,6.0,40.001,3.40828402366864,2.28571428571429,1.0,2.0,0.0,0.0,10.0,2.4264,10.0
InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,172.0,0.0,0.0,0.0,0.0,26.0,14.3520710059172,545.545986175537,6.0,0.0,97.546,2.33333333333333,0.478710002519526,0.0,0.0,0.0,0.0,22.0,6.223,26.0
InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,88.0,0.111111111111111,2.0,75.02,0.0,18.0,13.4320987654321,220.142994880676,8.0,11.0,61.431,5.32544378698225,2.56,2.0,3.0,1.0,5.0,17.0,0.0883,18.0
InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,76.0,0.1875,2.0,138.14,2.0,16.0,11.484375,220.168997764587,9.0,10.0,56.4481,4.88842975206612,2.57142857142857,3.0,5.0,0.0,5.0,15.0,2.1201,16.0
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,24.0,0.5,0.0,26.3,0.0,6.0,7.0,92.0529975891113,5.0,0.0,26.83,4.16666666666667,3.84,3.0,2.0,0.0,2.0,7.0,0.7355,6.0
InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,28.0,0.571428571428571,0.0,4.44,1.0,7.0,8.0,144.96799659729,6.0,0.0,40.1947,5.14285714285714,5.0,4.0,0.0,0.0,0.0,8.0,-0.0213,7.0
InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,32.0,0.625,0.0,73.13,2.0,8.0,9.0,124.054997444153,6.0,0.0,31.5396,6.125,4.5,5.0,5.0,0.0,5.0,9.0,-1.0456,8.0
InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,226.0,0.63265306122449,0.0,301.45,4.0,49.0,50.0,662.365983009338,21.0,0.0,170.6585,27.5625,24.1229672532858,31.0,11.0,4.0,15.0,50.0,-3.49139999999999,49.0
InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,42.0,0.6,0.0,73.13,2.0,10.0,11.0,148.076996803284,7.0,0.0,40.6576,6.69421487603306,5.28925619834711,6.0,5.0,0.0,5.0,11.0,-0.491,10.0
InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,140.0,0.0740740740740741,0.0,43.37,0.0,27.0,17.4156378600823,300.2279920578,12.0,0.0,92.264,6.02055164954029,2.64412070759625,2.0,3.0,0.0,3.0,24.0,4.45,27.0
InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,100.0,0.0,1.0,18.46,0.0,20.0,13.005,317.94199180603,9.0,12.0,73.072,4.83555555555556,2.4,0.0,2.0,0.0,2.0,18.0,6.1982,20.0
InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,106.0,0.0,0.0,60.16,1.0,21.0,13.9591836734694,373.966993331909,8.0,12.0,79.5614,5.080078125,2.08601177003169,0.0,3.0,0.0,3.0,19.0,3.5692,21.0
InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,36.0,0.0,1.0,84.81,2.0,8.0,6.125,124.123999595642,4.0,6.0,30.9488,2.52,1.8,0.0,4.0,0.0,4.0,8.0,0.4709,8.0
InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,94.0,0.3,1.0,155.41,5.0,20.0,18.05,297.565993309021,11.0,0.0,67.052,8.44444444444444,4.49632653061224,6.0,10.0,0.0,10.0,20.0,-2.0775,20.0
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,22.0,0.333333333333333,0.0,17.07,0.0,6.0,7.0,88.0649976730347,6.0,0.0,30.018,6.0,6.0,2.0,1.0,0.0,1.0,7.0,1.3176,6.0
InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,24.0,0.333333333333333,0.0,56.46,0.0,6.0,7.0,94.0529985427856,4.0,0.0,23.788,4.16666666666667,2.66666666666667,2.0,4.0,0.0,4.0,7.0,0.47078,6.0
InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,20.0,0.4,0.0,32.67,0.0,5.0,6.0,80.0459985733032,4.0,0.0,24.099,3.2,3.0,2.0,3.0,0.0,3.0,6.0,0.6195,5.0
InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,98.0,0.210526315789474,0.0,49.36,0.0,19.0,14.409972299169,275.045992851257,10.0,6.0,68.6375,4.83555555555556,2.96296296296296,4.0,2.0,1.0,3.0,18.0,2.2551,19.0
InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,78.0,0.0,1.0,39.16,1.0,16.0,9.2421875,174.13799571991,7.0,15.0,58.1324,3.53875236294896,1.546875,0.0,1.0,0.0,2.0,14.0,3.1682,16.0
InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,22.0,0.2,0.0,49.06,0.0,5.0,6.0,84.0339984893799,3.0,0.0,22.849,2.22222222222222,3.0,1.0,3.0,0.0,1.0,6.0,0.2629,5.0
InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,98.0,0.428571428571429,0.0,63.97,0.0,21.0,19.047619047619,311.680994033813,14.0,6.0,86.1335,9.20918367346939,7.705112960761,9.0,4.0,0.0,4.0,21.0,4.4678,21.0
InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,98.0,0.285714285714286,1.0,26.56,1.0,21.0,16.3718820861678,248.199994087219,9.0,12.0,82.8967,7.85204081632653,4.49632653061224,6.0,2.0,0.0,2.0,20.0,1.5062,21.0
InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,48.0,0.454545454545455,0.0,82.33,1.0,11.0,12.0,162.083996772766,7.0,0.0,43.7868,6.50887573964497,5.32544378698225,5.0,6.0,0.0,6.0,12.0,0.4927,11.0
InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,84.0,0.222222222222222,1.0,95.27,3.0,18.0,13.4320987654321,222.138995170593,9.0,11.0,60.1683,6.25,3.72889417360285,4.0,4.0,0.0,6.0,17.0,1.5889,18.0
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,10.0,0.0,0.0,0.0,0.0,3.0,4.0,94.9279975891113,3.0,0.0,19.482,3.0,4.0,0.0,0.0,0.0,0.0,4.0,1.3824,3.0
InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,248.0,0.215686274509804,0.0,137.41,0.0,51.0,38.2360630526721,632.548988342285,22.0,24.0,182.3212,17.4798273597298,10.5217391304348,11.0,5.0,2.0,7.0,47.0,8.2844,51.0
InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,196.0,0.131578947368421,0.0,238.2,1.0,38.0,28.0193905817175,524.424993515015,14.0,17.0,119.2899,10.285,6.02770083102493,5.0,9.0,3.0,12.0,35.0,4.1754,38.0
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,64.0,0.357142857142857,1.0,51.38,1.0,14.0,12.0714285714286,245.968996047974,8.0,0.0,56.9714,5.77777777777778,3.27272727272727,5.0,4.0,0.0,4.0,14.0,1.8219,14.0
InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,60.0,0.153846153846154,1.0,18.46,0.0,13.0,8.59171597633136,152.107995986938,7.0,6.0,46.466,3.80622837370242,1.8595041322314,2.0,2.0,0.0,2.0,12.0,2.1438,13.0
InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,94.0,0.25,2.0,115.1,1.0,20.0,15.39,256.132994651794,12.0,5.0,61.4452,7.1358024691358,3.98615916955017,5.0,7.0,0.0,6.0,19.0,0.6506,20.0
InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,36.0,0.0,0.0,26.02,1.0,8.0,6.125,98.0839977264404,4.0,6.0,35.5914,2.52,1.48760330578512,0.0,1.0,0.0,1.0,8.0,1.5772,8.0
InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,36.0,0.125,1.0,52.9,1.0,8.0,6.125,108.055997848511,5.0,0.0,25.772,2.52,1.48760330578512,1.0,4.0,0.0,4.0,8.0,-0.3277,8.0
InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,48.0,0.545454545454545,0.0,93.36,3.0,11.0,12.0,164.075996398926,7.0,0.0,42.1414,6.50887573964497,6.25,6.0,6.0,0.0,6.0,12.0,-1.2962,11.0
InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,92.0,0.0526315789473684,0.0,32.59,1.0,19.0,12.0554016620499,210.170994758606,9.0,12.0,70.0818,4.93827160493827,2.41975308641975,1.0,2.0,0.0,2.0,17.0,3.8657,19.0
InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,108.0,0.375,0.0,52.6,0.0,24.0,19.3263888888889,292.204992294312,14.0,12.0,87.194,10.78,6.42804967129291,9.0,4.0,0.0,4.0,23.0,4.0005,24.0
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,34.0,0.125,0.0,0.0,0.0,8.0,6.125,96.0879974365234,5.0,6.0,35.82,3.11111111111111,1.8,1.0,0.0,0.0,0.0,8.0,2.249,8.0
InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,40.0,0.111111111111111,0.0,29.43,0.0,9.0,7.11111111111111,114.082997322083,5.0,6.0,36.634,3.2396694214876,1.70414201183432,1.0,2.0,0.0,2.0,9.0,2.3929,9.0
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,10.0,0.333333333333333,0.0,0.0,0.0,3.0,4.0,48.0439987182617,3.0,0.0,20.394,3.0,4.0,1.0,0.0,0.0,0.0,4.0,1.3584,3.0
InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,144.0,0.0714285714285714,0.0,43.37,0.0,28.0,18.3673469387755,312.238991737366,12.0,0.0,95.423,6.55785123966942,2.74934911242604,2.0,3.0,0.0,3.0,25.0,4.0633,28.0
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,74.0,0.125,0.0,35.25,1.0,16.0,11.484375,209.5909948349,10.0,12.0,62.3804,5.36507936507936,3.5,2.0,2.0,0.0,2.0,15.0,3.7145,16.0
InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,30.0,0.166666666666667,0.0,0.0,0.0,6.0,7.0,151.921995162964,3.0,0.0,21.549,1.85185185185185,2.66666666666667,1.0,0.0,0.0,0.0,7.0,2.3524,6.0
InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,110.0,0.136363636363636,0.0,29.1,1.0,22.0,14.9173553719008,267.164992332458,10.0,12.0,69.3687,5.65289256198347,3.12244897959184,3.0,2.0,0.0,2.0,20.0,3.7586,22.0
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,12.0,0.0,0.0,45.82,0.0,3.0,4.0,58.015998840332,2.0,0.0,15.086,1.33333333333333,0.0,0.0,2.0,0.0,0.0,4.0,0.4161,3.0
InChI%3D1S%2FC20H16O8%2Fc1-23-10-7-11-13%288-4-5-26-20%288%2927-11%2918-15%2810%2916%2822%2914-9%2821%296-12%2824-2%2917%2825-3%2919%2814%2928-18%2Fh4-8%2C20-21H%2C1-3H3,162.0,0.09375,3.0,96.59,1.0,32.0,19.93359375,368.211990356445,10.0,16.0,98.6928,7.6018325697626,2.92590027700831,3.0,7.0,0.0,8.0,28.0,3.0236,32.0
InChI%3D1S%2FC10H13N3O%2Fc14-12-13-7-2-1-5-10%2813%299-4-3-6-11-8-9%2Fh3-4%2C6%2C8%2C10H%2C1-2%2C5%2C7H2,68.0,0.133333333333333,2.0,45.56,0.0,15.0,10.5155555555556,178.129996299744,7.0,6.0,51.1102,5.18559556786704,2.5344,2.0,4.0,0.0,4.0,14.0,2.2279,15.0
InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,52.0,0.0909090909090909,0.0,92.07,2.0,11.0,9.09090909090909,148.076996803284,6.0,6.0,41.3412,3.6,2.21453287197232,1.0,4.0,0.0,2.0,11.0,1.4058,11.0
InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,144.0,0.2,1.0,149.03,2.0,30.0,22.68,384.287993431091,16.0,12.0,100.5129,10.3469387755102,6.49750096116878,6.0,8.0,1.0,9.0,28.0,1.5463,30.0
InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,48.0,0.181818181818182,0.0,27.96,0.0,11.0,9.09090909090909,138.108997344971,7.0,6.0,44.645,4.79289940828402,3.78698224852071,2.0,3.0,0.0,3.0,11.0,2.2469,11.0
InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,120.0,0.0416666666666667,1.0,131.36,5.0,24.0,16.84375,292.157992362976,10.0,17.0,76.244,6.48148148148148,3.16534777176177,1.0,6.0,0.0,7.0,22.0,1.988,24.0
InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,164.0,0.0,0.0,17.07,0.0,25.0,13.44,490.638987541199,6.0,0.0,88.116,2.22222222222222,0.45,0.0,1.0,0.0,1.0,21.0,4.6182,25.0
InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,120.0,0.12,0.0,87.28,1.0,25.0,17.8112,294.204993247986,11.0,12.0,90.6437,7.92,4.15879017013232,3.0,5.0,0.0,3.0,23.0,3.8385,25.0
InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,86.0,0.333333333333333,0.0,49.36,0.0,18.0,16.0555555555556,228.161993980408,10.0,6.0,70.1195,6.9632,5.26748971193416,6.0,2.0,1.0,3.0,18.0,2.2385,18.0
InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,94.0,0.0,0.0,60.16,1.0,19.0,12.0554016620499,214.158994674683,8.0,12.0,64.1614,4.59183673469388,1.96,0.0,3.0,0.0,3.0,17.0,2.0442,19.0
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,42.0,0.0,0.0,0.0,0.0,9.0,7.11111111111111,108.098997116089,5.0,6.0,40.653,2.72222222222222,1.70414201183432,0.0,0.0,0.0,0.0,9.0,2.6118,9.0
InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,52.0,0.5,0.0,85.49,2.0,12.0,13.0,197.536995887756,8.0,0.0,49.8326,7.40816326530612,6.12244897959184,6.0,6.0,0.0,6.0,13.0,0.5034,12.0
InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,130.0,0.0,1.0,110.38,5.0,25.0,15.5232,288.169992446899,10.0,12.0,75.535,5.25,2.25921521997622,0.0,6.0,0.0,6.0,22.0,1.3205,25.0
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,6.0,0.0,0.0,0.0,0.0,2.0,3.0,103.925998687744,2.0,0.0,19.468,2.0,0.0,0.0,0.0,0.0,0.0,3.0,1.4012,2.0
InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,78.0,0.352941176470588,0.0,68.2,0.0,17.0,15.0588235294118,224.130994796753,9.0,6.0,61.788,7.43801652892562,5.0176,6.0,6.0,0.0,6.0,17.0,2.5858,17.0
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,20.0,0.0,1.0,13.14,0.0,5.0,3.2,64.0429983139038,2.0,5.0,18.708,1.44,0.64,0.0,0.0,0.0,1.0,5.0,1.2796,5.0
InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,104.0,0.0952380952380952,2.0,80.59,0.0,21.0,13.9591836734694,250.144993782043,8.0,11.0,65.022,5.41311134235172,2.3801652892562,2.0,4.0,1.0,6.0,19.0,0.113599999999999,21.0
InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,78.0,0.117647058823529,1.0,90.38,3.0,17.0,12.4567474048443,202.155996322632,10.0,12.0,61.6778,6.07438016528926,3.76923076923077,2.0,4.0,0.0,4.0,16.0,2.4918,17.0
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,26.0,0.0,1.0,63.19,2.0,6.0,4.16666666666667,96.1140003204346,3.0,0.0,23.9281,1.63265306122449,0.979591836734694,0.0,3.0,0.0,3.0,6.0,-0.3602,6.0
InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,38.0,0.555555555555556,0.0,96.98,3.0,9.0,10.0,138.061997413635,6.0,0.0,34.5593,5.76,4.48,5.0,6.0,0.0,6.0,10.0,-0.155,9.0
InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,42.0,0.111111111111111,0.0,0.0,0.0,9.0,10.0,237.319993972778,5.0,0.0,48.991,4.0,3.11111111111111,1.0,0.0,0.0,0.0,10.0,4.581,9.0
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,52.0,0.0909090909090909,0.0,92.07,2.0,11.0,9.09090909090909,148.076996803284,5.0,6.0,41.3412,3.6,2.21453287197232,1.0,4.0,0.0,2.0,11.0,1.4058,11.0
InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,20.0,0.2,0.0,56.46,0.0,5.0,6.0,82.0419988632202,4.0,0.0,19.171,3.2,3.0,1.0,4.0,0.0,4.0,6.0,0.0806800000000001,5.0
InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,26.0,0.166666666666667,0.0,54.4,1.0,6.0,7.0,108.125,4.0,0.0,36.032,3.06122448979592,2.66666666666667,1.0,3.0,0.0,3.0,7.0,0.4636,6.0
InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,114.0,0.166666666666667,2.0,135.33,2.0,24.0,16.84375,304.245995521545,11.0,16.0,85.7445,7.71349862258953,3.92561983471074,4.0,5.0,0.0,4.0,22.0,2.6158,24.0
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,68.0,0.75,0.0,54.57,0.0,16.0,17.0,239.10199546814,10.0,0.0,70.1865,11.1111111111111,9.679012345679,12.0,4.0,0.0,4.0,17.0,4.5446,16.0
InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,112.0,0.166666666666667,1.0,45.56,0.0,24.0,16.84375,274.217993736267,13.0,17.0,91.311,8.203125,4.30839002267574,4.0,4.0,0.0,4.0,22.0,4.5228,24.0
InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,24.0,0.2,0.0,0.0,0.0,5.0,6.0,116.468996047974,3.0,0.0,16.775,1.63265306122449,5.33333333333333,1.0,0.0,0.0,0.0,6.0,1.7875,5.0
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,40.0,0.111111111111111,0.0,45.82,0.0,9.0,7.11111111111111,118.070997238159,5.0,6.0,35.264,3.2396694214876,2.0,1.0,2.0,0.0,0.0,9.0,2.118,9.0
InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,78.0,0.25,0.0,77.3,4.0,16.0,14.0625,206.135994911194,8.0,6.0,63.4108,5.55765595463138,5.26446280991736,4.0,3.0,0.0,3.0,16.0,0.4931,16.0
InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,42.0,0.111111111111111,1.0,113.7,2.0,9.0,7.11111111111111,142.118999481201,5.0,5.0,33.3464,2.72222222222222,1.70414201183432,1.0,3.0,0.0,2.0,9.0,0.9871,9.0
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,34.0,0.125,1.0,41.9,0.0,8.0,6.125,108.055997848511,5.0,0.0,25.9672,3.11111111111111,1.8,1.0,4.0,0.0,4.0,8.0,-0.0621,8.0
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,46.0,0.0,1.0,13.14,0.0,10.0,5.76,112.086997032166,4.0,10.0,36.214,2.31952662721893,0.996539792387543,0.0,0.0,0.0,1.0,9.0,2.4328,10.0
InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,32.0,0.625,0.0,32.67,0.0,8.0,9.0,116.078997612,6.0,0.0,37.95,6.125,4.5,5.0,3.0,0.0,3.0,9.0,1.7898,8.0
InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,94.0,0.2,0.0,6.48,0.0,20.0,15.39,232.200994491577,12.0,12.0,84.344,7.1358024691358,4.5,4.0,2.0,0.0,2.0,19.0,3.4094,20.0
InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,70.0,0.133333333333333,2.0,58.13,0.0,15.0,10.5155555555556,182.11799621582,7.0,6.0,49.7922,4.68,2.34319526627219,2.0,4.0,0.0,4.0,14.0,1.0762,15.0
InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,80.0,0.176470588235294,2.0,132.68,1.0,17.0,12.4567474048443,234.171997070312,10.0,10.0,59.4188,5.55765595463138,3.02972651605232,3.0,5.0,0.0,5.0,16.0,3.0523,17.0
InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,10.0,0.333333333333333,0.0,9.23,0.0,3.0,4.0,75.4739980697632,3.0,0.0,17.729,3.0,4.0,1.0,1.0,0.0,1.0,4.0,0.8291,3.0
InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,44.0,0.5,0.0,66.81,0.0,10.0,11.0,148.076996803284,6.0,0.0,38.73,5.625,6.4,5.0,5.0,0.0,5.0,11.0,0.1478,10.0
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,22.0,0.2,0.0,40.13,0.0,5.0,6.0,126.925996780396,3.0,0.0,21.1875,2.22222222222222,3.0,1.0,1.0,1.0,2.0,6.0,-0.46,5.0
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,60.0,0.153846153846154,1.0,18.46,0.0,13.0,8.59171597633136,152.107995986938,7.0,6.0,46.56,3.80622837370242,1.8595041322314,2.0,2.0,0.0,2.0,12.0,2.3678,13.0
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,46.0,0.1,0.0,61.27,2.0,10.0,8.1,128.089997291565,6.0,6.0,41.8188,3.40828402366864,1.99111111111111,1.0,3.0,0.0,3.0,10.0,0.8596,10.0
InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,86.0,0.111111111111111,0.0,52.04,2.0,18.0,13.4320987654321,255.062994003296,10.0,12.0,74.5348,5.76,3.48444444444444,2.0,2.0,0.0,2.0,17.0,3.7486,18.0
InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,38.0,0.555555555555556,0.0,76.75,2.0,9.0,10.0,134.073997497559,6.0,0.0,37.7645,5.76,4.48,5.0,5.0,0.0,5.0,10.0,1.2627,9.0
InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,46.0,0.1,0.0,35.25,1.0,10.0,8.1,126.093997001648,6.0,6.0,42.1434,3.40828402366864,1.99111111111111,1.0,2.0,0.0,2.0,10.0,1.5858,10.0
InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,76.0,0.3125,0.0,35.53,0.0,16.0,14.0625,227.581994056702,10.0,6.0,62.792,6.07438016528926,4.42361111111111,5.0,3.0,0.0,3.0,16.0,3.0605,16.0
InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,48.0,0.75,0.0,32.67,0.0,12.0,13.0,164.122996330261,10.0,0.0,56.418,10.0833333333333,8.33333333333333,9.0,3.0,0.0,3.0,13.0,3.3502,12.0
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,42.0,0.0,0.0,52.04,2.0,9.0,7.11111111111111,135.532997131348,5.0,6.0,40.2768,2.72222222222222,1.70414201183432,0.0,2.0,0.0,2.0,9.0,1.5044,9.0
InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,42.0,0.0,0.0,40.46,2.0,9.0,7.11111111111111,116.074996948242,5.0,6.0,34.5086,2.72222222222222,1.70414201183432,0.0,2.0,0.0,2.0,9.0,1.4062,9.0
InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,20.0,0.4,0.0,69.67,0.0,5.0,6.0,102.992999076843,4.0,0.0,21.6245,3.2,3.0,2.0,3.0,0.0,3.0,6.0,0.9366,5.0
InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,92.0,0.0526315789473684,2.0,57.46,2.0,19.0,12.0554016620499,212.17099571228,9.0,16.0,66.3554,4.93827160493827,2.29072315558802,1.0,2.0,0.0,3.0,17.0,2.0479,19.0
InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,32.0,0.625,0.0,52.9,1.0,8.0,9.0,120.066997528076,6.0,0.0,34.6508,6.125,4.5,5.0,4.0,0.0,4.0,9.0,0.1481,8.0
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,18.0,0.0,1.0,12.53,0.0,4.0,2.25,52.0319986343384,2.0,0.0,15.414,0.48,0.16,0.0,1.0,0.0,1.0,4.0,0.4051,4.0
InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,48.0,0.545454545454545,0.0,103.57,3.0,11.0,12.0,164.075996398926,8.0,0.0,42.283,6.50887573964497,6.25,6.0,5.0,0.0,5.0,12.0,-2.4155,11.0
InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,66.0,0.4,1.0,65.79,1.0,15.0,13.0666666666667,194.128995895386,10.0,6.0,56.8558,7.30246913580247,5.04,6.0,5.0,0.0,5.0,15.0,1.5084,15.0
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,36.0,0.0,1.0,66.24,2.0,8.0,6.125,108.055997848511,4.0,6.0,25.3616,2.52,1.8,0.0,4.0,0.0,4.0,8.0,-0.1122,8.0
InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,86.0,0.166666666666667,2.0,107.15,1.0,18.0,13.4320987654321,228.122995376587,10.0,5.0,56.3272,5.76,3.48444444444444,3.0,6.0,0.0,5.0,17.0,1.0365,18.0
InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,98.0,0.363636363636364,0.0,13.67,1.0,22.0,17.3553719008264,281.656992912292,12.0,12.0,90.2287,9.9039780521262,6.328125,8.0,1.0,0.0,1.0,21.0,2.7778,22.0
InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,66.0,0.133333333333333,0.0,24.72,0.0,15.0,10.5155555555556,172.14599609375,9.0,12.0,57.06,5.77777777777778,3.59183673469388,2.0,2.0,0.0,2.0,14.0,4.102,15.0
InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,94.0,0.0526315789473684,0.0,0.0,0.0,19.0,14.409972299169,356.849990844727,9.0,12.0,81.938,5.55102040816327,2.65927977839335,1.0,0.0,0.0,0.0,18.0,7.274,19.0
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,18.0,0.4,0.0,0.0,0.0,5.0,6.0,118.949996948242,5.0,0.0,30.58,5.0,5.33333333333333,2.0,0.0,0.0,0.0,6.0,2.0202,5.0
InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,90.0,0.0,2.0,55.43,3.0,18.0,11.1111111111111,198.163995742798,7.0,15.0,65.4841,4.03292181069959,1.67521367521368,0.0,1.0,0.0,1.0,16.0,2.7455,18.0
InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,42.0,0.0,1.0,118.92,6.0,9.0,7.11111111111111,120.074998855591,4.0,6.0,27.0582,2.72222222222222,2.0,0.0,3.0,0.0,3.0,9.0,-1.8906,9.0
InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,6.0,0.0,0.0,0.0,0.0,2.0,3.0,103.925998687744,2.0,0.0,19.124,2.0,0.0,0.0,0.0,0.0,0.0,3.0,1.5248,2.0
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,6.0,0.0,0.0,0.0,0.0,2.0,3.0,59.4749984741211,2.0,0.0,16.05,2.0,0.0,0.0,0.0,0.0,0.0,3.0,1.3687,2.0
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,24.0,0.0,0.0,0.0,0.0,6.0,4.16666666666667,72.0659980773926,3.0,6.0,26.442,2.22222222222222,1.33333333333333,0.0,0.0,0.0,0.0,6.0,1.6866,6.0
InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,36.0,0.0,1.0,26.3,0.0,7.0,5.14285714285714,92.0529975891113,3.0,0.0,24.74,1.2396694214876,0.666666666666667,0.0,2.0,0.0,2.0,7.0,0.5694,7.0
InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,38.0,0.555555555555556,0.0,73.13,2.0,9.0,10.0,136.065997123718,6.0,0.0,36.1346,5.76,5.53086419753086,5.0,5.0,0.0,5.0,10.0,-0.6571,9.0
InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,138.0,0.037037037037037,2.0,40.46,0.0,27.0,17.4156378600823,302.223992347717,10.0,16.0,96.988,6.31065759637188,2.82333333333333,1.0,3.0,0.0,4.0,24.0,3.8845,27.0
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,12.0,0.0,0.0,44.08,2.0,3.0,4.0,54.0279989242554,2.0,0.0,16.0295,1.33333333333333,0.0,0.0,2.0,0.0,2.0,4.0,0.5416,3.0
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,60.0,0.0,0.0,0.0,0.0,12.0,10.0833333333333,284.783992767334,5.0,6.0,56.502,3.39506172839506,1.5625,0.0,0.0,0.0,0.0,12.0,5.607,12.0
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,36.0,0.0,0.0,0.0,0.0,8.0,6.125,142.971996307373,5.0,6.0,36.462,2.52,1.8,0.0,0.0,0.0,0.0,8.0,2.9934,8.0
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,22.0,0.0,0.0,0.0,0.0,5.0,6.0,100.013996124268,3.0,0.0,11.458,2.22222222222222,3.0,0.0,0.0,0.0,0.0,6.0,1.991,5.0
InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,112.0,0.291666666666667,0.0,26.3,0.0,24.0,22.0416666666667,296.239992141724,15.0,0.0,102.759,10.87109375,8.79238754325259,7.0,2.0,0.0,2.0,24.0,6.0811,24.0
InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,98.0,0.19047619047619,0.0,40.46,2.0,21.0,16.3718820861678,248.195993423462,11.0,12.0,83.6096,7.85204081632653,4.25,4.0,2.0,0.0,2.0,20.0,4.8286,21.0
InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,54.0,0.0909090909090909,1.0,46.53,1.0,11.0,9.09090909090909,214.410994529724,5.0,0.0,40.4718,3.1640625,1.6,1.0,3.0,0.0,3.0,11.0,1.1582,11.0
InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,54.0,0.25,0.0,49.74,0.0,12.0,10.0833333333333,156.099996566772,7.0,6.0,44.3305,4.88888888888889,2.77777777777778,3.0,4.0,0.0,4.0,12.0,1.44,12.0
InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,82.0,0.0588235294117647,0.0,52.04,2.0,17.0,12.4567474048443,196.167995452881,9.0,12.0,70.1768,5.10416666666667,2.83111111111111,1.0,2.0,0.0,2.0,16.0,3.1348,17.0
InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,82.0,0.117647058823529,2.0,84.74,0.0,17.0,12.4567474048443,210.127995491028,8.0,11.0,58.03,5.10416666666667,3.02972651605232,2.0,4.0,0.0,3.0,16.0,2.7848,17.0
InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,150.0,0.333333333333333,2.0,106.73,3.0,30.0,25.2622222222222,378.230990409851,14.0,0.0,104.7925,10.08,5.25777777777778,10.0,7.0,0.0,7.0,29.0,1.1109,30.0
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,48.0,0.545454545454545,0.0,60.63,0.0,11.0,12.0,209.681999206543,7.0,0.0,62.97,6.50887573964497,5.32544378698225,6.0,3.0,0.0,3.0,12.0,3.0988,11.0
InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,66.0,0.4,1.0,62.63,0.0,15.0,13.0666666666667,194.128995895386,10.0,6.0,56.2265,7.30246913580247,5.04,6.0,5.0,0.0,5.0,15.0,1.6577,15.0
InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,118.0,0.2,3.0,114.53,1.0,25.0,17.8112,308.164993286133,14.0,5.0,75.8811,8.39273356401384,4.98866213151927,5.0,7.0,0.0,6.0,23.0,1.2879,25.0
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,34.0,0.125,0.0,0.0,0.0,8.0,6.125,96.0879974365234,5.0,6.0,36.533,3.11111111111111,1.8,1.0,0.0,0.0,0.0,8.0,2.3296,8.0
InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,28.0,0.428571428571429,0.0,63.19,2.0,7.0,8.0,120.135999679565,6.0,0.0,40.6387,5.14285714285714,5.0,3.0,3.0,0.0,3.0,8.0,0.9016,7.0
InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,30.0,0.428571428571429,0.0,76.75,2.0,7.0,8.0,110.051998138428,4.0,0.0,28.5305,3.9375,2.8125,3.0,5.0,0.0,5.0,8.0,0.4825,7.0
InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,106.0,0.136363636363636,2.0,87.08,1.0,22.0,14.9173553719008,274.239995956421,10.0,16.0,78.3442,6.40582726326743,3.12244897959184,3.0,4.0,0.0,4.0,20.0,3.2366,22.0
InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,28.0,0.571428571428571,0.0,52.9,1.0,7.0,8.0,108.055997848511,6.0,0.0,30.1278,5.14285714285714,5.0,4.0,4.0,0.0,4.0,8.0,-0.018,7.0
InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,56.0,0.25,1.0,57.81,0.0,12.0,10.0833333333333,181.042997360229,6.0,0.0,41.7967,4.296875,2.25,3.0,5.0,0.0,5.0,12.0,0.6574,12.0
InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,84.0,0.222222222222222,2.0,144.71,2.0,18.0,13.4320987654321,248.178997039795,11.0,10.0,63.3815,6.25,3.48444444444444,4.0,6.0,0.0,6.0,17.0,2.7477,18.0
InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,58.0,0.307692307692308,0.0,65.34,3.0,13.0,11.0769230769231,168.110996246338,9.0,6.0,51.5892,5.671875,4.1522491349481,4.0,4.0,0.0,4.0,13.0,1.99,13.0
InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,188.0,0.138888888888889,1.0,93.06,2.0,36.0,23.7283950617284,408.279989242554,15.0,0.0,117.4836,8.29369797859691,3.22222222222222,5.0,6.0,0.0,6.0,32.0,3.1069,36.0
InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,122.0,0.16,0.0,49.36,0.0,25.0,17.8112,288.216992378235,12.0,12.0,88.0655,7.48611111111111,4.15879017013232,4.0,2.0,1.0,3.0,23.0,3.0621,25.0
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,74.0,0.125,0.0,77.34,2.0,16.0,11.484375,204.212997436523,10.0,12.0,65.8318,5.36507936507936,3.5,2.0,3.0,0.0,3.0,15.0,3.0022,16.0
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,66.0,0.142857142857143,1.0,38.69,1.0,14.0,9.55102040816327,168.106995582581,7.0,6.0,47.7218,4.02216066481994,1.92,2.0,3.0,0.0,3.0,13.0,1.6347,14.0
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,24.0,0.0,1.0,12.89,0.0,6.0,4.16666666666667,74.0619983673096,3.0,6.0,24.237,2.22222222222222,1.33333333333333,0.0,1.0,0.0,1.0,6.0,1.0816,6.0
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,46.0,0.1,0.0,45.82,0.0,10.0,8.1,130.081996917725,5.0,6.0,40.001,3.40828402366864,1.99111111111111,1.0,2.0,0.0,0.0,10.0,2.4264,10.0
InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,12.0,0.0,0.0,0.0,0.0,3.0,4.0,251.722997665405,2.0,0.0,30.569,1.33333333333333,0.0,0.0,0.0,0.0,0.0,4.0,2.4547,3.0
InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,34.0,0.0,1.0,51.75,0.0,7.0,5.14285714285714,116.096999168396,3.0,0.0,24.4,1.5,1.18518518518519,0.0,3.0,0.0,3.0,7.0,0.8173,7.0
InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,60.0,0.153846153846154,0.0,80.59,2.0,13.0,11.0769230769231,172.094995498657,8.0,6.0,44.4991,5.0242214532872,3.7037037037037,2.0,3.0,1.0,4.0,13.0,-0.1391,13.0
InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,54.0,0.0909090909090909,0.0,68.54,1.0,11.0,9.09090909090909,162.148998260498,5.0,6.0,42.5964,3.1640625,2.21453287197232,1.0,3.0,0.0,3.0,11.0,1.7232,11.0
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,72.0,0.1875,0.0,41.46,1.0,16.0,11.484375,188.144995689392,10.0,12.0,61.6217,5.915,3.5,3.0,3.0,0.0,2.0,15.0,3.8281,16.0
InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,66.0,0.214285714285714,1.0,83.08,1.0,14.0,12.0714285714286,186.109996795654,7.0,5.0,52.4958,5.18559556786704,2.5344,3.0,6.0,0.0,7.0,14.0,0.4721,14.0
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,10.0,0.333333333333333,0.0,0.0,0.0,3.0,4.0,183.829998016357,3.0,0.0,27.588,3.0,4.0,1.0,0.0,0.0,0.0,4.0,1.7762,3.0
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,20.0,0.4,0.0,0.0,0.0,5.0,6.0,142.391996383667,4.0,0.0,31.081,3.2,3.0,2.0,0.0,0.0,0.0,6.0,2.0714,5.0
InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,54.0,0.25,1.0,21.76,0.0,12.0,7.63888888888889,140.096996307373,7.0,6.0,41.677,3.6,1.97530864197531,3.0,2.0,0.0,2.0,11.0,1.4642,12.0
InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,50.0,0.181818181818182,1.0,84.81,2.0,11.0,9.09090909090909,160.156998634338,6.0,6.0,44.9438,4.13265306122449,2.84444444444444,2.0,4.0,0.0,4.0,11.0,1.4234,11.0
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,46.0,0.1,0.0,35.25,1.0,10.0,8.1,126.093997001648,6.0,6.0,42.1434,3.40828402366864,1.99111111111111,1.0,2.0,0.0,2.0,10.0,1.5858,10.0
InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,48.0,0.545454545454545,0.0,114.37,2.0,11.0,12.0,166.0759973526,7.0,0.0,42.8164,6.50887573964497,5.32544378698225,6.0,7.0,0.0,5.0,12.0,0.6191,11.0
InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,34.0,0.5,0.0,76.75,2.0,8.0,9.0,122.062997817993,5.0,0.0,33.1475,4.83950617283951,3.55555555555556,4.0,5.0,0.0,5.0,9.0,0.8726,8.0
InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,72.0,0.0666666666666667,1.0,26.93,0.0,15.0,10.5155555555556,176.133996009827,7.0,11.0,55.747,4.24489795918367,2.02040816326531,1.0,1.0,0.0,3.0,14.0,1.4844,15.0
InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,116.0,0.24,1.0,119.16,3.0,25.0,20.3136,347.721994400024,14.0,12.0,97.4773,10.2222222222222,6.68244575936884,6.0,6.0,0.0,6.0,24.0,2.9532,25.0
InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,98.0,0.0952380952380952,0.0,41.46,1.0,21.0,13.9591836734694,236.188994407654,10.0,12.0,77.0847,6.63520408163265,3.36596055514974,2.0,3.0,0.0,3.0,19.0,3.0987,21.0
InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,40.0,0.111111111111111,0.0,20.23,1.0,9.0,7.11111111111111,112.086997032166,5.0,6.0,37.0758,3.2396694214876,2.0,1.0,1.0,0.0,1.0,9.0,1.7399,9.0
InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,138.0,0.037037037037037,3.0,74.97,0.0,27.0,15.2702331961591,300.180992126465,9.0,11.0,79.0695,5.5,2.08284023668639,1.0,5.0,0.0,6.0,23.0,2.2765,27.0
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,12.0,0.0,0.0,0.0,0.0,3.0,4.0,162.820997238159,2.0,0.0,24.421,1.33333333333333,0.0,0.0,0.0,0.0,0.0,4.0,2.1425,3.0
InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,82.0,0.117647058823529,2.0,151.13,4.0,17.0,12.4567474048443,216.115996360779,8.0,11.0,51.1718,5.10416666666667,3.02972651605232,2.0,5.0,0.0,4.0,16.0,0.3882,17.0
InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,28.0,0.333333333333333,0.0,45.34,0.0,6.0,7.0,115.003998756409,4.0,0.0,27.5485,2.34375,2.66666666666667,2.0,3.0,0.0,3.0,7.0,1.1021,6.0
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,12.0,0.0,0.0,0.0,0.0,3.0,4.0,118.369997024536,2.0,0.0,21.347,1.33333333333333,0.0,0.0,0.0,0.0,0.0,4.0,1.9864,3.0
InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,52.0,0.769230769230769,0.0,32.67,0.0,13.0,14.0,176.133996009827,12.0,0.0,61.035,11.0769230769231,11.0,10.0,3.0,0.0,3.0,14.0,3.7403,13.0
InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,142.0,0.148148148148148,3.0,142.55,4.0,27.0,17.4156378600823,316.187993049622,9.0,0.0,77.0717,5.75,2.07428571428571,4.0,8.0,0.0,8.0,24.0,-0.7562,27.0
InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,34.0,0.125,1.0,57.97,0.0,8.0,6.125,124.123999595642,5.0,0.0,32.4732,3.11111111111111,1.8,1.0,4.0,0.0,4.0,8.0,0.6545,8.0
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,60.0,0.0,0.0,0.0,0.0,12.0,10.0833333333333,284.783992767334,5.0,0.0,57.846,3.39506172839506,1.5625,0.0,0.0,0.0,0.0,12.0,3.6444,12.0
InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,334.0,0.169230769230769,0.0,415.74,4.0,65.0,49.4343195266272,876.667987823486,27.0,24.0,208.9188,19.076893502499,11.0048209366391,11.0,18.0,4.0,22.0,60.0,5.7676,65.0
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,26.0,0.0,1.0,28.68,1.0,6.0,4.16666666666667,76.0579986572266,3.0,5.0,23.3247,1.63265306122449,0.979591836734694,0.0,1.0,0.0,1.0,6.0,0.7181,6.0
InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,24.0,0.5,0.0,32.67,0.0,6.0,7.0,92.0569982528687,4.0,0.0,28.716,4.16666666666667,2.66666666666667,3.0,3.0,0.0,3.0,7.0,1.0096,6.0
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,22.0,0.0,0.0,0.0,0.0,5.0,6.0,165.833995819092,3.0,0.0,30.438,2.22222222222222,3.0,0.0,0.0,0.0,0.0,6.0,3.0682,5.0
InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,296.0,0.169491525423729,0.0,249.09,1.0,59.0,43.575409365125,756.625988006592,29.0,30.0,197.6645,18.092665067542,10.9936224489796,10.0,12.0,2.0,14.0,54.0,9.9246,59.0
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,56.0,0.166666666666667,1.0,44.76,0.0,12.0,10.0833333333333,160.083995819092,6.0,0.0,41.265,4.296875,3.515625,2.0,4.0,0.0,4.0,12.0,1.047,12.0
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,42.0,0.0,0.0,26.02,1.0,9.0,7.11111111111111,110.094997406006,5.0,6.0,40.3284,2.72222222222222,1.70414201183432,0.0,1.0,0.0,1.0,9.0,1.8856,9.0
InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,42.0,0.6,0.0,93.36,3.0,10.0,11.0,152.06499671936,7.0,0.0,37.5464,6.69421487603306,5.28925619834711,6.0,6.0,0.0,6.0,11.0,-1.6847,10.0
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,14.0,0.5,0.0,9.23,0.0,4.0,5.0,110.926997184753,4.0,0.0,22.525,4.0,4.0,2.0,1.0,0.0,1.0,5.0,1.3956,4.0
InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,42.0,0.5,0.0,85.49,2.0,10.0,11.0,150.072997093201,7.0,0.0,40.1916,6.69421487603306,4.44444444444444,5.0,6.0,0.0,6.0,11.0,-0.104,10.0
InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,122.0,0.0833333333333333,0.0,9.23,0.0,24.0,19.3263888888889,959.17098903656,10.0,12.0,129.958,7.08692476260044,3.25443786982249,2.0,1.0,0.0,1.0,23.0,11.1039,24.0
InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,36.0,0.666666666666667,0.0,83.34,2.0,9.0,10.0,136.065997123718,8.0,0.0,36.2982,7.11111111111111,7.0,6.0,4.0,0.0,4.0,10.0,-1.7748,9.0
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,46.0,0.4,0.0,54.57,0.0,10.0,11.0,213.919996261597,6.0,0.0,42.4985,4.79289940828402,4.44444444444444,4.0,4.0,0.0,4.0,11.0,2.6804,10.0
InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,24.0,0.5,0.0,52.9,1.0,6.0,7.0,96.0449981689453,5.0,0.0,25.5108,4.16666666666667,3.84,3.0,4.0,0.0,4.0,7.0,-0.4081,6.0
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,14.0,0.25,0.0,0.0,0.0,4.0,5.0,106.938997268677,4.0,0.0,25.713,4.0,4.0,1.0,0.0,0.0,0.0,5.0,1.9777,4.0
InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,74.0,0.25,0.0,66.43,0.0,16.0,14.0625,276.020994186401,10.0,6.0,60.028,6.66666666666667,4.42361111111111,4.0,3.0,1.0,4.0,16.0,0.906599999999999,16.0
InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,32.0,0.625,0.0,32.67,0.0,8.0,9.0,116.078997612,6.0,0.0,37.762,6.125,4.5,5.0,3.0,0.0,3.0,9.0,1.3418,8.0
InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,30.0,0.428571428571429,0.0,52.9,1.0,7.0,8.0,108.055997848511,5.0,0.0,30.1058,3.9375,5.0,3.0,4.0,0.0,4.0,8.0,-0.0196,7.0
InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,46.0,0.1,1.0,82.33,1.0,10.0,8.1,138.061997413635,6.0,0.0,27.5492,3.40828402366864,1.99111111111111,1.0,6.0,0.0,6.0,10.0,-0.1765,10.0
InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,60.0,0.230769230769231,0.0,32.34,1.0,13.0,11.0769230769231,187.564995765686,8.0,6.0,54.1577,5.0242214532872,3.7037037037037,3.0,3.0,0.0,3.0,13.0,2.4335,13.0
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,6.0,0.0,0.0,0.0,0.0,2.0,3.0,82.9169979095459,2.0,0.0,16.573,2.0,0.0,0.0,0.0,0.0,0.0,3.0,1.4215,2.0
InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,76.0,0.5625,0.0,32.67,0.0,16.0,17.0,254.088992118835,10.0,0.0,47.946,7.43801652892562,12.25,9.0,3.0,0.0,3.0,17.0,3.6548,16.0
InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,106.0,0.217391304347826,0.0,77.32,0.0,23.0,18.3402646502836,284.18599319458,13.0,12.0,80.545,9.33333333333333,4.75,5.0,6.0,0.0,6.0,22.0,3.3054,23.0
InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,88.0,0.111111111111111,2.0,144.71,5.0,18.0,13.4320987654321,232.110995292664,9.0,6.0,50.5509,5.32544378698225,2.56,2.0,8.0,0.0,9.0,17.0,-2.9253,18.0
InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,52.0,0.0909090909090909,1.0,37.11,1.0,11.0,9.09090909090909,142.096997261047,6.0,0.0,40.5781,3.6,1.97530864197531,1.0,3.0,0.0,3.0,11.0,0.7822,11.0
InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,26.0,0.333333333333333,0.0,45.82,0.0,6.0,7.0,94.0489978790283,4.0,0.0,28.915,3.06122448979592,2.66666666666667,2.0,2.0,0.0,0.0,7.0,1.5848,6.0
InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,118.0,0.2,1.0,40.62,0.0,25.0,17.8112,288.220993041992,10.0,12.0,84.4714,8.39273356401384,3.81944444444444,5.0,4.0,0.0,4.0,23.0,3.9178,25.0
InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,134.0,0.0740740740740741,1.0,66.76,2.0,27.0,17.4156378600823,304.215991973877,10.0,18.0,87.9531,6.9575,3.02140309155767,2.0,4.0,0.0,4.0,24.0,3.5601,27.0
InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,86.0,0.222222222222222,2.0,115.36,1.0,18.0,13.4320987654321,244.190997123718,10.0,10.0,65.9477,5.76,3.48444444444444,4.0,5.0,0.0,5.0,17.0,2.723,18.0
InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,28.0,0.0,1.0,26.3,0.0,6.0,4.16666666666667,80.0419979095459,4.0,0.0,20.171,1.25,0.75,0.0,2.0,0.0,2.0,6.0,0.3218,6.0
InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,38.0,0.555555555555556,0.0,49.74,0.0,9.0,10.0,132.077997207642,6.0,0.0,38.246,5.76,5.53086419753086,5.0,4.0,0.0,4.0,10.0,0.7448,9.0
InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,90.0,0.210526315789474,2.0,116.18,2.0,19.0,14.409972299169,240.129994392395,9.0,10.0,64.4645,6.43786982248521,3.75,4.0,4.0,0.0,4.0,18.0,3.3799,19.0
InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,64.0,0.285714285714286,0.0,52.9,1.0,14.0,12.0714285714286,180.121995925903,8.0,6.0,54.4218,5.77777777777778,3.27272727272727,4.0,4.0,0.0,4.0,14.0,1.7217,14.0
InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,62.0,0.153846153846154,0.0,91.64,0.0,13.0,11.0769230769231,176.086996078491,6.0,6.0,48.823,4.48148148148148,2.47933884297521,2.0,4.0,0.0,0.0,13.0,2.8578,13.0
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,30.0,0.0,0.0,26.02,1.0,7.0,5.14285714285714,86.072998046875,4.0,6.0,30.8544,2.34375,1.5,0.0,1.0,0.0,1.0,7.0,1.2688,7.0
InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,56.0,0.166666666666667,0.0,81.07,1.0,12.0,10.0833333333333,160.087996482849,7.0,6.0,46.2284,4.296875,2.49307479224377,2.0,4.0,0.0,2.0,12.0,1.7088,12.0
InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,84.0,0.333333333333333,2.0,43.52,0.0,18.0,11.1111111111111,208.127994537354,10.0,6.0,56.912,5.10416666666667,2.83111111111111,6.0,4.0,0.0,4.0,16.0,1.2418,18.0
InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,64.0,0.285714285714286,1.0,131.57,2.0,14.0,12.0714285714286,208.157998085022,9.0,5.0,55.1635,5.77777777777778,3.96,4.0,6.0,0.0,5.0,14.0,1.9203,14.0
InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,56.0,0.692307692307692,0.0,54.57,0.0,13.0,14.0,273.394994735718,8.0,0.0,57.6225,8.32,7.04,9.0,4.0,0.0,4.0,14.0,2.8607,13.0
InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,12.0,0.0,1.0,12.53,0.0,3.0,1.33333333333333,40.0209989547729,1.0,0.0,10.819,0.222222222222222,0.0,0.0,1.0,0.0,1.0,3.0,0.0166,3.0
InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,18.0,0.4,0.0,44.45,0.0,5.0,6.0,94.1180000305176,5.0,0.0,30.09,5.0,5.33333333333333,2.0,2.0,0.0,2.0,6.0,1.2752,5.0
InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,156.0,0.21875,0.0,181.28,2.0,32.0,24.638671875,416.285992622375,15.0,18.0,111.5428,10.7448015122873,6.75,7.0,8.0,1.0,3.0,30.0,6.0215,32.0