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

SMILES,NumberOfBonds,KierShape2,PolarSurfaceArea,AliphaticOHGroups,KierShape3,MolecularWeight,AromaticBonds,HBA1,HBA2,FractionRotatableBonds,LogP,MolarRefractivity,HeteroCycles,ZagrebIndex1
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,4.0,2.25,0.0,0.0,4.0,83.496997833252,0.0,0.0,0.0,0.25,1.9249,25.19,0.0,16.0
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,5.0,3.2,0.0,0.0,3.0,231.293996810913,0.0,0.0,0.0,0.4,2.3836,37.229,0.0,20.0
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%29,18.0,4.03292181069959,70.35,0.0,1.76454293628809,202.155996322632,15.0,3.0,4.0,0.0,1.2375,60.9574,2.0,90.0
InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,13.0,5.671875,18.46,0.0,3.0,164.118995666504,6.0,2.0,2.0,0.307692307692308,2.4323,53.447,0.0,58.0
InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,5.0,2.22222222222222,20.31,0.0,3.0,101.491997718811,0.0,2.0,2.0,0.2,0.9068,24.936,0.0,22.0
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,10.0,4.0,71.5,1.0,2.28571428571429,130.085997581482,6.0,4.0,4.0,0.1,0.2599,37.5902,1.0,44.0
InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,16.0,5.36507936507936,52.04,0.0,3.5,184.156995773315,12.0,2.0,2.0,0.125,2.4418,64.5148,0.0,74.0
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,7.0,2.34375,30.21,0.0,1.18518518518519,92.0529975891113,5.0,1.0,2.0,0.142857142857143,1.0921,24.0955,1.0,30.0
InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,21.0,8.44444444444444,80.32,0.0,5.05785123966942,258.17199420929,6.0,6.0,6.0,0.238095238095238,0.869100000000001,72.1609,1.0,96.0
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%29,19.0,9.03125,71.01,0.0,5.87755102040816,287.06099319458,6.0,2.0,3.0,0.421052631578947,-0.1265,78.3026,0.0,86.0
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%2C1-4H3,28.0,15.7889273356401,52.6,0.0,10.0535395597858,352.259990692139,6.0,4.0,4.0,0.571428571428571,6.43300000000001,113.619,0.0,124.0
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,5.0,1.44,13.14,0.0,0.64,64.0429983139038,5.0,0.0,1.0,0.0,1.2796,18.708,1.0,20.0
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,24.0,4.75,0.0,0.0,1.82082644628099,240.219993591309,24.0,0.0,0.0,0.0,5.7372,87.652,0.0,120.0
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,6.0,2.22222222222222,12.89,0.0,1.33333333333333,74.0619983673096,6.0,1.0,1.0,0.0,1.0816,24.237,1.0,24.0
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,9.0,2.72222222222222,26.02,0.0,1.70414201183432,110.094997406006,6.0,1.0,1.0,0.0,1.8856,40.3284,0.0,42.0
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%2C1H3,22.0,9.9039780521262,13.67,0.0,6.328125,281.656992912292,12.0,1.0,1.0,0.363636363636364,2.7778,90.2287,0.0,98.0
InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,33.0,6.50892857142857,60.44,0.0,2.44421487603306,387.712989807129,0.0,4.0,4.0,0.0909090909090909,4.6076,108.953,0.0,178.0
InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,8.0,3.2396694214876,29.46,1.0,8.0,116.074996948242,0.0,2.0,2.0,0.375,1.1823,37.3858,0.0,38.0
InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,3.0,3.0,17.07,0.0,4.0,75.4739980697632,0.0,1.0,1.0,0.333333333333333,0.4241,16.784,0.0,10.0
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,6.0,1.85185185185185,0.0,0.0,2.66666666666667,201.286994934082,0.0,0.0,0.0,0.166666666666667,3.1603,35.784,0.0,30.0
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%29,25.0,10.2222222222222,119.16,2.0,6.68244575936884,347.721994400024,12.0,6.0,6.0,0.24,2.9532,97.4773,1.0,116.0
InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,4.0,2.25,58.61,1.0,4.0,68.0349988937378,0.0,3.0,3.0,0.0,-0.1635,19.9252,0.0,16.0
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,9.0,2.72222222222222,26.02,0.0,1.70414201183432,110.094997406006,6.0,1.0,1.0,0.0,1.8856,40.3284,0.0,42.0
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%2C1-5H3,48.0,15.48,29.54,0.0,7.84765625,585.339984893799,6.0,3.0,3.0,0.291666666666667,10.4663,186.725,0.0,236.0
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,13.0,3.80622837370242,18.46,0.0,1.8595041322314,152.107995986938,6.0,2.0,2.0,0.153846153846154,2.3678,46.56,1.0,60.0
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%2C17H2,21.0,5.080078125,60.16,0.0,2.08601177003169,373.966993331909,12.0,3.0,3.0,0.0,3.5692,79.5614,0.0,106.0
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,10.0,3.40828402366864,61.27,0.0,1.99111111111111,128.089997291565,6.0,3.0,3.0,0.1,0.8596,41.8188,0.0,46.0
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,10.0,3.40828402366864,45.82,0.0,1.99111111111111,130.081996917725,6.0,2.0,0.0,0.1,2.4264,40.001,0.0,46.0
InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,7.0,3.11111111111111,54.57,0.0,2.22222222222222,131.002998352051,0.0,4.0,4.0,0.428571428571429,1.0337,28.6335,0.0,32.0
InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,11.0,3.6,77.61,0.0,3.78698224852071,166.136998176575,0.0,3.0,4.0,0.181818181818182,1.4497,39.7501,0.0,52.0
InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,8.0,3.11111111111111,0.0,0.0,1.8,96.0879974365234,0.0,0.0,0.0,0.125,2.5287,36.678,0.0,34.0
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%2918,26.0,2.33333333333333,0.0,0.0,0.478710002519526,545.545986175537,0.0,0.0,0.0,0.0,6.223,97.546,0.0,172.0
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%2C1H3,25.0,7.92,87.28,0.0,4.15879017013232,294.204993247986,12.0,5.0,3.0,0.12,3.8385,90.6437,0.0,120.0
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,11.0,4.13265306122449,52.82,1.0,3.26530612244898,142.09299659729,6.0,3.0,3.0,0.0909090909090909,2.0001,43.5046,0.0,50.0
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,19.0,4.93827160493827,76.26,0.0,2.29072315558802,222.138995170593,15.0,3.0,3.0,0.105263157894737,3.0257,61.716,3.0,92.0
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,10.0,4.0,65.34,0.0,2.28571428571429,136.069997787476,0.0,6.0,6.0,0.2,-0.1574,30.2964,1.0,44.0
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%2C3-4H2,19.0,5.17479191438763,62.68,0.0,2.65927977839335,339.993993759155,0.0,4.0,4.0,0.157894736842105,3.4588,72.5092,1.0,96.0
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,5.0,3.2,0.0,0.0,3.0,142.391996383667,0.0,0.0,0.0,0.4,2.0714,31.081,0.0,20.0
InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,2.0,2.0,38.05,0.0,0.0,40.0249996185303,0.0,2.0,2.0,0.0,-0.9205,13.2471,0.0,6.0
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,12.0,3.39506172839506,20.23,0.0,1.5625,265.329993247986,6.0,1.0,1.0,0.0,4.6592,53.1568,0.0,60.0
InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,9.0,5.76,32.67,0.0,7.0,128.089997291565,0.0,3.0,3.0,0.444444444444444,1.1065,41.774,0.0,38.0
InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,23.0,8.90909090909091,94.88,0.0,5.5,319.153991699219,6.0,5.0,1.0,0.347826086956522,5.1946,81.883,0.0,112.0
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,3.0,1.33333333333333,0.0,0.0,0.0,118.369997024536,0.0,0.0,0.0,0.0,1.9864,21.347,0.0,12.0
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,11.0,6.50887573964497,60.63,0.0,5.32544378698225,209.681999206543,0.0,3.0,3.0,0.545454545454545,3.0988,62.97,0.0,48.0
InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,3.0,3.0,58.61,1.0,4.0,56.0239992141724,0.0,3.0,3.0,0.0,-0.5536,15.3082,0.0,10.0
InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,11.0,4.79289940828402,26.3,0.0,3.78698224852071,140.096996307373,6.0,2.0,2.0,0.272727272727273,1.7497,41.912,0.0,48.0
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,14.0,5.77777777777778,51.38,0.0,3.27272727272727,245.968996047974,0.0,4.0,4.0,0.357142857142857,2.2128,56.6374,1.0,64.0
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%29,10.0,5.625,75.96,1.0,7.90123456790123,148.076996803284,0.0,4.0,5.0,0.4,-1.0504,38.6783,0.0,44.0
InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,22.0,6.24567474048443,0.0,0.0,2.8125,863.267990112305,12.0,0.0,0.0,0.0454545454545455,10.2161,121.178,0.0,112.0
InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,7.0,7.0,18.46,0.0,7.2,150.947996139526,0.0,2.0,2.0,0.714285714285714,1.4122,33.344,0.0,26.0
InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,18.0,8.22684310018904,101.55,2.0,4.56599286563615,238.137994766235,6.0,6.0,4.0,0.388888888888889,0.9507,71.1953,0.0,82.0
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,10.0,3.40828402366864,45.82,0.0,1.99111111111111,153.523996353149,6.0,2.0,0.0,0.1,2.7714,40.274,0.0,46.0
InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,8.0,3.11111111111111,38.05,0.0,1.8,100.079998016357,6.0,2.0,2.0,0.125,0.9722,34.2521,0.0,34.0
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,10.0,8.1,32.67,0.0,6.4,140.10099697113,0.0,3.0,3.0,0.7,2.57,47.184,0.0,40.0
InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,13.0,5.671875,64.85,2.0,4.1522491349481,168.110996246338,6.0,4.0,4.0,0.230769230769231,1.4822,51.7253,0.0,58.0
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,5.0,2.22222222222222,0.0,0.0,3.0,100.013996124268,0.0,0.0,0.0,0.0,1.991,11.458,0.0,22.0
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,9.0,3.2396694214876,29.46,0.0,2.0,116.074996948242,6.0,2.0,2.0,0.111111111111111,1.4008,34.6588,0.0,40.0
InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,17.0,4.3491124260355,62.68,0.0,2.48828125,292.5299949646,6.0,4.0,4.0,0.117647058823529,3.1964,62.6032,1.0,86.0
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%2C1H3,27.0,7.935,97.5,2.0,3.70408163265306,326.198991775513,0.0,6.0,6.0,0.037037037037037,0.2374,87.1925,3.0,134.0
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,5.0,3.2,53.31,1.0,5.33333333333333,82.0379981994629,0.0,3.0,3.0,0.4,0.5157,21.9815,0.0,20.0
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,3.0,3.0,23.79,0.0,4.0,50.0399990081787,0.0,1.0,1.0,0.0,0.69598,15.81,0.0,10.0
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,5.0,2.22222222222222,0.0,0.0,3.0,165.833995819092,0.0,0.0,0.0,0.2,2.5938,30.988,0.0,22.0
InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,3.0,3.0,24.06,0.0,4.0,52.0359992980957,0.0,2.0,2.0,0.333333333333333,-0.6598,18.1194,0.0,10.0
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,27.0,6.9575,66.76,0.0,3.02140309155767,304.215991973877,18.0,4.0,4.0,0.0740740740740741,3.5601,87.9531,1.0,134.0
InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,10.0,4.0,58.61,1.0,2.28571428571429,128.089997291565,6.0,3.0,3.0,0.1,0.8649,39.7952,0.0,44.0
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%2C1H3,20.0,5.17479191438763,43.37,0.0,2.4,226.169994354248,12.0,2.0,3.0,0.1,3.1085,71.211,0.0,98.0
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,10.0,2.93877551020408,26.02,0.0,1.75,192.431995391846,6.0,1.0,1.0,0.0,3.229,45.8844,0.0,48.0
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,10.0,2.93877551020408,26.02,0.0,1.75,122.105997085571,6.0,1.0,1.0,0.0,2.194,45.0654,0.0,48.0
InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,14.0,4.24489795918367,45.82,0.0,2.02040816326531,295.33599281311,6.0,2.0,0.0,0.0714285714285714,5.385,60.314,0.0,70.0
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,4.0,2.25,0.0,0.0,4.0,130.380996704102,0.0,0.0,0.0,0.0,2.5017,25.642,0.0,16.0
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,11.0,5.61224489795918,80.92,4.0,3.515625,295.869995117188,0.0,4.0,4.0,0.454545454545455,-0.7802,51.6152,0.0,50.0
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%29,19.0,4.93827160493827,32.59,1.0,2.41975308641975,210.170994758606,12.0,2.0,2.0,0.0526315789473684,3.8657,70.0818,0.0,92.0
InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,8.0,4.83950617283951,9.23,0.0,4.5,158.970995903015,0.0,1.0,1.0,0.5,2.2576,41.449,0.0,34.0
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%29,18.0,5.32544378698225,144.71,3.0,2.56,232.110995292664,6.0,8.0,9.0,0.111111111111111,-2.9253,50.5509,2.0,88.0
InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,17.0,5.10416666666667,92.5,0.0,2.83111111111111,204.143995285034,12.0,4.0,4.0,0.0588235294117647,1.9292,64.0324,0.0,82.0
InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,16.0,7.35,58.56,1.0,5.77777777777778,206.135994911194,6.0,4.0,4.0,0.375,1.7947,62.5385,0.0,72.0
InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,17.0,5.55765595463138,87.29,0.0,3.49519890260631,202.151995658875,12.0,4.0,4.0,0.117647058823529,2.2255,66.1952,0.0,80.0
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,20.0,4.83555555555556,18.46,0.0,2.4,317.94199180603,12.0,2.0,2.0,0.0,6.1982,73.072,1.0,100.0
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%2920,25.0,2.22222222222222,17.07,0.0,0.45,490.638987541199,0.0,1.0,1.0,0.0,4.6182,88.116,0.0,164.0
InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,33.0,13.1852551984877,98.72,0.0,9.29156283374867,408.279989242554,12.0,4.0,6.0,0.393939393939394,3.2238,120.285,0.0,158.0
InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,8.0,2.52,26.02,0.0,1.48760330578512,98.0839977264404,6.0,1.0,1.0,0.0,1.5772,35.5914,0.0,36.0
InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,12.0,3.80622837370242,66.15,0.0,2.25,200.987995147705,6.0,2.0,3.0,0.0833333333333333,0.9391,45.8914,0.0,58.0
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,8.0,2.52,40.46,0.0,1.48760330578512,104.063997268677,6.0,2.0,2.0,0.0,1.0978,29.7716,0.0,36.0
InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,11.0,3.6,97.86,0.0,2.21453287197232,146.084997177124,6.0,4.0,2.0,0.0909090909090909,1.2824,44.0888,0.0,52.0
InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,11.0,4.79289940828402,68.14,1.0,3.78698224852071,142.096997261047,6.0,4.0,4.0,0.272727272727273,1.0959,43.5559,0.0,48.0
InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29,14.0,4.02216066481994,87.13,0.0,1.77514792899408,172.106997489929,10.0,6.0,6.0,0.142857142857143,0.4705,45.8817,2.0,66.0
InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,27.0,8.34714003944773,133.98,0.0,4.46597462514418,330.190992355347,16.0,5.0,6.0,0.148148148148148,1.4918,88.459,3.0,132.0
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,5.0,3.2,32.59,0.0,3.0,78.0499982833862,0.0,2.0,2.0,0.2,1.2465,25.1865,0.0,20.0
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,12.0,4.88888888888889,53.31,1.0,2.77777777777778,154.103996276855,6.0,3.0,3.0,0.25,1.9687,47.0685,0.0,54.0
InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,11.0,4.13265306122449,30.74,0.0,2.5,142.09299659729,0.0,2.0,2.0,0.181818181818182,0.5734,40.9559,1.0,50.0
InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,11.0,4.13265306122449,75.54,0.0,2.5,156.168998718262,6.0,3.0,3.0,0.181818181818182,1.8992,49.4297,1.0,50.0
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,16.0,5.915,41.46,0.0,3.5,188.144995689392,12.0,3.0,2.0,0.1875,3.8281,61.6217,0.0,72.0
InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,9.0,2.72222222222222,52.04,0.0,1.70414201183432,135.532997131348,6.0,2.0,2.0,0.0,1.5044,40.2768,0.0,42.0
InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,8.0,4.83950617283951,45.82,0.0,3.55555555555556,118.070997238159,0.0,2.0,0.0,0.375,2.4902,37.827,0.0,34.0
InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,5.0,1.0,32.76,1.0,0.326530612244898,68.0309982299805,0.0,2.0,2.0,0.2,-0.6225,16.8258,1.0,22.0
InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3,31.0,10.5433884297521,72.83,1.0,6.03571428571429,368.258990287781,0.0,5.0,5.0,0.225806451612903,4.19550000000001,110.8378,1.0,150.0
InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,12.0,3.39506172839506,52.04,0.0,1.5625,176.071994781494,6.0,2.0,2.0,0.0,1.4074,35.0988,0.0,60.0
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,13.0,4.48148148148148,91.64,0.0,2.72108843537415,176.086996078491,6.0,4.0,0.0,0.153846153846154,2.8578,48.823,0.0,62.0
InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,4.0,2.25,0.0,0.0,4.0,60.0549983978271,0.0,0.0,0.0,0.25,1.7485,25.011,0.0,16.0
InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,22.0,6.40582726326743,65.18,2.0,3.27662105889352,275.629993438721,12.0,4.0,4.0,0.0454545454545455,1.9686,73.646,1.0,106.0
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,6.0,1.63265306122449,28.68,0.0,0.979591836734694,76.0579986572266,5.0,1.0,1.0,0.0,0.7181,23.3247,1.0,26.0
InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,18.0,6.80529300567108,42.91,0.0,3.48444444444444,214.158994674683,6.0,2.0,2.0,0.222222222222222,2.6283,65.2496,1.0,82.0
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,10.0,4.79289940828402,54.57,0.0,4.44444444444444,213.919996261597,0.0,4.0,4.0,0.4,2.6804,42.4985,0.0,46.0
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,10.0,3.40828402366864,38.69,1.0,1.99111111111111,246.966996192932,0.0,3.0,3.0,0.2,0.5437,45.1808,1.0,46.0
InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,10.0,3.40828402366864,70.67,1.0,1.99111111111111,136.061996459961,6.0,3.0,4.0,0.1,-0.1623,32.5656,1.0,46.0
InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,17.0,5.10416666666667,65.18,2.0,2.08,204.143995285034,6.0,4.0,4.0,0.117647058823529,1.0897,57.788,1.0,82.0
InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,10.0,2.93877551020408,0.0,0.0,2.28571428571429,190.435995101929,6.0,0.0,0.0,0.1,3.5133,45.679,0.0,48.0
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,3.0,1.33333333333333,44.08,1.0,0.0,54.0279989242554,0.0,2.0,2.0,0.0,0.5416,16.0295,0.0,12.0
InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,4.0,4.0,58.28,1.0,4.0,68.0349988937378,0.0,3.0,3.0,0.5,-1.558,19.2759,0.0,14.0
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,6.0,6.0,17.07,0.0,6.0,88.0649976730347,0.0,1.0,1.0,0.333333333333333,1.3176,30.018,0.0,22.0
InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,23.0,2.68698347107438,12.53,0.0,0.757396449704142,372.848990440369,0.0,1.0,1.0,0.0,4.4814,77.575,1.0,134.0
InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,19.0,6.43786982248521,0.0,0.0,3.75,309.965991973877,12.0,0.0,0.0,0.105263157894737,6.1879,80.632,0.0,90.0
InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,19.0,7.69526627218935,85.89,0.0,4.5,266.212995529175,6.0,4.0,5.0,0.368421052631579,1.9416,70.844,0.0,90.0
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,4.0,0.48,12.53,0.0,0.16,52.0319986343384,0.0,1.0,1.0,0.0,0.4051,15.414,1.0,18.0
InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,11.0,4.79289940828402,9.23,0.0,2.84444444444444,136.108996391296,6.0,1.0,1.0,0.272727272727273,2.4237,46.895,0.0,48.0
InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,7.0,7.0,24.06,0.0,7.2,100.079998016357,0.0,2.0,2.0,0.714285714285714,0.4526,36.3994,0.0,26.0
InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,49.0,8.86965927528394,230.12,4.0,2.84879474068663,552.317985534668,12.0,12.0,12.0,0.0,1.1088,137.6294,0.0,270.0
InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,20.0,9.10650887573964,152.52,1.0,7.02551020408163,266.147994041443,6.0,5.0,7.0,0.35,-2.5259,68.8831,0.0,92.0
InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,22.0,7.51300728407908,46.53,1.0,3.85484830458061,311.078991889954,12.0,3.0,3.0,0.227272727272727,3.7924,82.5358,0.0,106.0
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,18.0,5.32544378698225,0.0,0.0,2.56,321.396991729736,12.0,0.0,0.0,0.0555555555555556,6.6206,76.928,0.0,88.0
InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,3.0,0.222222222222222,16.61,0.0,0.0,38.0289993286133,0.0,0.0,0.0,0.0,0.1326,11.2786,1.0,12.0
InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,3.0,3.0,0.0,0.0,4.0,71.4859981536865,0.0,0.0,0.0,0.0,1.7588,20.667,0.0,10.0
InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,4.0,2.25,17.07,0.0,4.0,87.4849977493286,0.0,1.0,1.0,0.25,0.8126,21.379,0.0,16.0
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,8.0,3.11111111111111,32.67,0.0,1.8,104.067997932434,0.0,3.0,3.0,0.125,1.0916,28.9992,1.0,34.0
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,13.0,1.83673469387755,50.93,0.0,0.587695133149679,177.128000259399,0.0,4.0,4.0,0.230769230769231,0.622,42.5706,3.0,68.0
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,22.0,7.51300728407908,49.36,0.0,5.0,287.636992454529,12.0,2.0,3.0,0.227272727272727,3.0521,81.4495,0.0,106.0
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,2.0,2.0,0.0,0.0,0.0,59.4749984741211,0.0,0.0,0.0,0.0,1.3687,16.05,0.0,6.0
InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,2.0,2.0,0.0,0.0,0.0,59.4749984741211,0.0,0.0,0.0,0.0,1.2451,16.394,0.0,6.0
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,2.0,2.0,0.0,0.0,0.0,103.925998687744,0.0,0.0,0.0,0.0,1.4012,19.468,0.0,6.0
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%2B1,18.0,6.25,95.27,1.0,3.72889417360285,222.138995170593,11.0,4.0,6.0,0.222222222222222,1.5889,60.1683,1.0,84.0
InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,8.0,2.52,26.02,0.0,1.8,98.0839977264404,6.0,1.0,1.0,0.0,1.5772,35.5914,0.0,36.0
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,4.0,2.25,0.0,0.0,4.0,106.938997268677,0.0,0.0,0.0,0.25,1.8525,26.035,0.0,16.0
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,16.0,5.36507936507936,61.27,0.0,3.5,188.144995689392,12.0,3.0,3.0,0.125,2.6433,61.7828,0.0,74.0
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,8.0,3.11111111111111,17.07,0.0,1.8,100.0759973526,6.0,1.0,1.0,0.125,1.4991,31.8295,0.0,34.0
InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,19.0,3.55265306122449,0.0,0.0,1.03198065036281,403.733989715576,0.0,0.0,0.0,0.105263157894737,5.3777,83.9,0.0,108.0
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%2C2-3H3,28.0,6.55785123966942,43.37,0.0,2.74934911242604,312.238991737366,0.0,3.0,3.0,0.0714285714285714,4.0633,95.423,0.0,144.0
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%29,11.0,4.13265306122449,84.81,0.0,2.84444444444444,160.156998634338,6.0,4.0,4.0,0.181818181818182,1.4234,44.9438,1.0,50.0
InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,28.0,18.7438016528926,54.57,0.0,14.6049382716049,383.233991622925,0.0,4.0,4.0,0.75,8.7935,125.3805,0.0,122.0
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,9.0,5.76,26.3,0.0,7.0,128.085996627808,0.0,2.0,2.0,0.555555555555556,1.7617,40.611,0.0,38.0
InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,18.0,2.77777777777778,0.0,0.0,0.871111111111111,368.280990600586,0.0,0.0,0.0,0.0,5.5064,78.604,0.0,108.0
InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,20.0,3.17896274653031,0.0,0.0,0.998959417273673,403.733989715576,0.0,0.0,0.0,0.0,5.6828,81.216,0.0,114.0
InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,15.0,3.29251700680272,15.79,0.0,1.33333333333333,158.138996124268,15.0,0.0,0.0,0.0,3.3211,55.8047,1.0,72.0
InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,16.0,5.36507936507936,20.23,0.0,3.2256,207.594994544983,12.0,1.0,1.0,0.125,3.6364,62.3648,0.0,74.0
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,10.0,3.40828402366864,35.25,0.0,1.99111111111111,126.093997001648,6.0,2.0,2.0,0.1,1.5858,42.1434,0.0,46.0
InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,6.0,4.16666666666667,32.67,0.0,3.84,92.0569982528687,0.0,3.0,3.0,0.333333333333333,0.0803,27.993,0.0,24.0
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,5.0,1.44,9.23,0.0,0.64,64.0429983139038,0.0,1.0,1.0,0.0,0.7968,20.053,1.0,20.0
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%2C1H3,25.0,8.39273356401384,40.62,0.0,3.81944444444444,288.220993041992,12.0,4.0,4.0,0.2,3.9178,84.4714,1.0,118.0
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%29,31.0,8.859375,172.62,0.0,5.43751795461074,420.338994026184,12.0,7.0,9.0,0.129032258064516,3.6541,103.2505,0.0,158.0
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%29,13.0,5.0242214532872,99.73,0.0,3.32409972299169,172.106997489929,5.0,6.0,6.0,0.230769230769231,0.0689000000000001,45.3086,1.0,60.0
InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,12.0,4.88888888888889,29.46,1.0,2.77777777777778,152.107995986938,6.0,2.0,2.0,0.25,1.9146,48.1508,0.0,54.0
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%29,16.0,7.35,53.16,0.0,5.26446280991736,202.151995658875,6.0,4.0,4.0,0.375,1.0488,64.9436,0.0,72.0
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%2C1-2H3,25.0,12.3688888888889,46.15,0.0,7.42439737034332,308.203991889954,6.0,5.0,5.0,0.52,3.7177,92.762,1.0,110.0
InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,25.0,18.3673469387755,52.6,0.0,15.7526753864447,328.237991333008,0.0,4.0,4.0,0.76,6.06600000000001,106.998,0.0,106.0
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%2C1-2H3,17.0,5.10416666666667,52.04,0.0,2.83111111111111,196.167995452881,12.0,2.0,2.0,0.0588235294117647,3.1348,70.1768,0.0,82.0
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,6.0,4.16666666666667,26.3,0.0,3.84,92.0529975891113,0.0,2.0,2.0,0.5,0.7355,26.83,0.0,24.0
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,8.0,2.52,0.0,0.0,1.8,142.971996307373,6.0,0.0,0.0,0.0,2.9934,36.462,0.0,36.0
InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,5.0,5.0,38.05,0.0,5.33333333333333,76.0579986572266,0.0,2.0,2.0,0.6,0.2498,27.0981,0.0,18.0
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,7.0,2.34375,33.37,1.0,1.18518518518519,92.0529975891113,5.0,1.0,2.0,0.142857142857143,0.7719,24.6308,1.0,30.0
InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,9.0,7.11111111111111,65.13,3.0,5.53086419753086,134.069996833801,0.0,3.0,3.0,0.666666666666667,-3.1518,38.9551,0.0,36.0
InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,6.0,6.0,9.23,0.0,6.0,134.948996543884,0.0,1.0,1.0,0.666666666666667,1.4806,32.259,0.0,22.0
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%2C1H3,28.0,6.02055164954029,78.13,0.0,2.33333333333333,312.19199180603,16.0,5.0,6.0,0.0357142857142857,3.0064,85.5888,3.0,142.0
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,10.0,3.40828402366864,45.82,0.0,2.28571428571429,153.523996353149,6.0,2.0,0.0,0.1,2.7714,40.274,0.0,46.0
InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,21.0,5.78,65.18,2.0,2.49215792320173,240.17699432373,12.0,4.0,4.0,0.0952380952380952,1.6855,68.174,1.0,102.0
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,13.0,3.39506172839506,52.04,0.0,1.5625,148.123996734619,11.0,2.0,2.0,0.0,2.0042,52.7728,0.0,62.0
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%29,18.0,6.25,144.71,1.0,3.48444444444444,248.178997039795,10.0,6.0,6.0,0.222222222222222,2.7477,63.3815,2.0,84.0
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%29,20.0,7.1358024691358,108.2,2.0,5.12,252.144994735718,0.0,6.0,6.0,0.2,-1.8507,59.5068,2.0,94.0
InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,14.0,5.77777777777778,67.84,1.0,3.96,180.121995925903,6.0,4.0,4.0,0.214285714285714,2.2754,57.4212,0.0,64.0
InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,9.0,2.72222222222222,72.27,0.0,1.70414201183432,116.078997612,6.0,3.0,3.0,0.0,0.5566,36.9316,0.0,42.0
InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,11.0,2.56,38.69,0.0,1.2409972299169,132.073996543884,6.0,3.0,3.0,0.0,1.1209,34.2298,1.0,52.0
InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,13.0,3.80622837370242,18.46,0.0,1.8595041322314,152.107995986938,6.0,2.0,2.0,0.153846153846154,2.1438,46.466,1.0,60.0
InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,12.0,4.296875,81.07,0.0,2.49307479224377,160.087996482849,6.0,4.0,2.0,0.166666666666667,1.7088,46.2284,0.0,56.0
InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,12.0,3.1640625,26.02,0.0,1.6,134.116996765137,11.0,1.0,1.0,0.0,2.422,48.3604,0.0,56.0
InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,10.0,2.31952662721893,12.53,0.0,0.996539792387543,112.086997032166,6.0,1.0,1.0,0.1,1.7579,35.135,1.0,46.0
InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,2.0,2.0,0.0,0.0,0.0,43.019998550415,0.0,0.0,0.0,0.0,1.0994,11.305,0.0,6.0
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,16.0,4.3491124260355,20.23,0.0,3.25,196.163994789124,6.0,1.0,1.0,0.125,4.2956,70.2438,0.0,84.0
InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,31.0,6.25,34.14,0.0,2.29362880886427,320.261991500854,23.0,2.0,2.0,0.0,5.2626,101.685,0.0,158.0
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,8.0,6.125,20.23,1.0,4.5,112.086997032166,0.0,1.0,1.0,0.625,2.1951,40.3918,0.0,32.0
InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,22.0,6.40582726326743,62.77,1.0,2.97890751757707,252.191994667053,11.0,4.0,5.0,0.0909090909090909,1.5216,73.6922,2.0,106.0
InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,4.0,2.25,82.13,1.0,4.0,70.0309991836548,0.0,4.0,4.0,0.25,-1.0575,17.6786,0.0,16.0
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%2C5-8H2,18.0,5.10416666666667,43.52,0.0,2.83111111111111,208.127994537354,6.0,4.0,4.0,0.333333333333333,1.2418,56.912,2.0,84.0
InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,5.0,3.2,46.33,0.0,3.0,80.0459985733032,0.0,3.0,3.0,0.4,-0.6616,22.6314,0.0,20.0
InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,20.0,5.41311134235172,111.06,0.0,3.02958579881657,286.268997192383,11.0,5.0,5.0,0.15,3.4424,73.1364,0.0,102.0
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,20.0,6.18549346016647,0.0,0.0,3.98615916955017,345.418991088867,12.0,0.0,0.0,0.15,6.4955,85.037,0.0,98.0
InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,3.0,1.33333333333333,0.0,0.0,0.0,94.9279975891113,0.0,0.0,0.0,0.0,1.9352,20.846,0.0,12.0
InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,9.0,2.72222222222222,26.02,0.0,1.70414201183432,133.536996841431,6.0,1.0,1.0,0.0,2.2306,40.6014,0.0,42.0
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%2C1-2H3,21.0,7.85204081632653,40.46,0.0,4.25,248.195993423462,12.0,2.0,2.0,0.19047619047619,4.8286,83.6096,0.0,98.0
InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,10.0,4.7603305785124,38.05,0.0,3.11111111111111,124.101997375488,6.0,2.0,2.0,0.3,0.6924,42.3361,0.0,42.0
InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,17.0,3.7856,57.46,0.0,1.55555555555556,188.148996353149,15.0,2.0,3.0,0.0,1.5341,58.4254,2.0,84.0
InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,4.0,1.0,82.98,0.0,0.0,96.0629997253418,0.0,4.0,4.0,0.0,0.428,14.2216,0.0,20.0
InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,9.0,7.11111111111111,32.67,0.0,7.0,128.089997291565,0.0,3.0,3.0,0.555555555555556,1.2506,41.844,0.0,36.0
InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,29.0,16.6077428780131,176.74,3.0,15.4623813002191,388.257991790771,0.0,10.0,10.0,0.517241379310345,2.536,121.3542,0.0,132.0
InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,19.0,6.43786982248521,0.0,0.0,3.75,309.965991973877,12.0,0.0,0.0,0.157894736842105,5.929,80.241,0.0,90.0
InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,21.0,6.01171875,20.23,1.0,3.27662105889352,361.417990684509,12.0,1.0,1.0,0.142857142857143,5.5995,86.1928,0.0,106.0
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,9.0,4.7603305785124,114.37,0.0,4.48,142.053997993469,0.0,7.0,5.0,0.444444444444444,-0.1611,33.5824,0.0,40.0
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,14.0,5.77777777777778,51.38,0.0,3.27272727272727,245.968996047974,0.0,4.0,4.0,0.357142857142857,1.8219,56.9714,1.0,64.0
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%2C1H3,18.0,4.3491124260355,30.95,0.0,1.76454293628809,196.167995452881,15.0,1.0,2.0,0.0555555555555556,3.3966,69.5304,1.0,88.0
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%29,16.0,5.55765595463138,145.87,0.0,4.42361111111111,241.054996490479,5.0,5.0,6.0,0.3125,1.6086,50.7175,1.0,78.0
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%29,30.0,9.87128177393186,119.25,1.0,5.3890306122449,385.673990249634,12.0,6.0,7.0,0.166666666666667,1.8128,100.4916,1.0,146.0
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%2C1-4H3,21.0,9.20918367346939,63.97,0.0,7.705112960761,311.680994033813,6.0,4.0,4.0,0.428571428571429,4.4678,86.1335,0.0,98.0
InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,21.0,5.78,143.4,0.0,2.7412254610351,270.212997436523,15.0,7.0,6.0,0.142857142857143,1.669,67.8367,3.0,102.0
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,8.0,3.11111111111111,0.0,0.0,1.8,96.0879974365234,6.0,0.0,0.0,0.125,2.3296,36.533,0.0,34.0
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,3.0,1.33333333333333,45.82,0.0,0.0,58.015998840332,0.0,2.0,0.0,0.0,0.4161,15.086,0.0,12.0
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%29,17.0,5.55765595463138,132.68,1.0,3.02972651605232,234.171997070312,10.0,5.0,5.0,0.176470588235294,3.0523,59.4188,2.0,80.0
InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,3.0,3.0,38.05,0.0,4.0,52.0359992980957,0.0,2.0,2.0,0.333333333333333,-0.5304,17.8641,0.0,10.0
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,9.0,2.72222222222222,52.04,0.0,1.70414201183432,135.532997131348,6.0,2.0,2.0,0.0,1.5044,40.2768,0.0,42.0
InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,11.0,9.09090909090909,27.69,0.0,7.43801652892562,226.42199420929,0.0,3.0,3.0,0.727272727272727,1.9937,48.937,0.0,44.0
InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,11.0,4.13265306122449,56.11,1.0,3.26530612244898,140.10099697113,6.0,3.0,3.0,0.181818181818182,1.8997,45.1572,0.0,50.0
InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,18.0,6.80529300567108,59.97,0.0,4.0,214.16299533844,12.0,4.0,4.0,0.166666666666667,3.6928,68.0244,0.0,82.0
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,4.0,4.0,9.23,0.0,4.0,110.926997184753,0.0,1.0,1.0,0.5,1.3956,22.525,0.0,14.0
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,10.0,4.0,68.01,0.0,2.28571428571429,130.085997581482,6.0,4.0,4.0,0.2,-0.3149,35.8906,1.0,44.0
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%2C1-3H3,30.0,12.0,13.67,0.0,6.76,342.291991233826,18.0,1.0,1.0,0.266666666666667,4.579,120.8397,0.0,138.0
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,7.0,1.75,0.0,0.0,2.22222222222222,236.739994049072,0.0,0.0,0.0,0.142857142857143,3.7268,40.58,0.0,38.0
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%29,17.0,5.55765595463138,125.0,0.0,3.02972651605232,228.191997528076,11.0,5.0,4.0,0.176470588235294,2.5271,64.1821,1.0,80.0
InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,17.0,5.10416666666667,104.08,0.0,2.83111111111111,200.159996032715,12.0,4.0,4.0,0.0588235294117647,1.6824,69.5276,0.0,82.0
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,3.0,1.33333333333333,0.0,0.0,0.0,162.820997238159,0.0,0.0,0.0,0.0,2.1425,24.421,0.0,12.0
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,11.0,4.13265306122449,55.05,0.0,2.21453287197232,146.080996513367,6.0,3.0,1.0,0.181818181818182,2.1266,41.816,0.0,50.0
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,9.0,3.2396694214876,35.25,0.0,1.70414201183432,114.082997322083,6.0,2.0,2.0,0.111111111111111,1.2774,37.4064,0.0,40.0
InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,11.0,4.13265306122449,78.18,0.0,2.5,144.088996887207,6.0,3.0,4.0,0.181818181818182,-0.6643,39.2691,0.0,50.0
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,4.0,1.0,0.0,0.0,0.0,153.822996139526,0.0,0.0,0.0,0.0,2.5529,26.143,0.0,20.0
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,6.0,2.22222222222222,18.46,0.0,1.33333333333333,80.0419979095459,0.0,2.0,2.0,0.0,0.0332,21.638,1.0,24.0
InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,24.0,9.474609375,83.83,0.0,6.09418282548476,296.192992210388,6.0,5.0,5.0,0.0,3.5796,86.3921,1.0,112.0
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,17.0,5.10416666666667,52.04,0.0,2.83111111111111,243.05199432373,12.0,2.0,2.0,0.0588235294117647,3.8248,70.7228,0.0,82.0
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%29,17.0,3.7856,56.94,0.0,1.64571428571429,188.148996353149,15.0,2.0,3.0,0.0,1.6035,57.6404,3.0,84.0
InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,26.0,5.81717451523546,0.0,0.0,2.4234693877551,264.241992950439,26.0,0.0,0.0,0.0,6.2994,96.466,0.0,128.0
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,3.0,1.33333333333333,0.0,0.0,0.0,207.271997451782,0.0,0.0,0.0,0.0,2.2986,27.495,0.0,12.0
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,20.0,4.83555555555556,74.6,0.0,1.98347107438017,232.149993896484,12.0,4.0,4.0,0.0,1.8732,63.0786,0.0,100.0
InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,5.0,5.0,65.18,2.0,5.33333333333333,84.0339984893799,0.0,4.0,4.0,0.2,0.074,22.2416,0.0,18.0
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%2C1-4H3,21.0,7.31985731272295,30.33,0.0,4.25,246.20799446106,12.0,3.0,3.0,0.19047619047619,3.2348,87.4687,0.0,100.0
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%29,13.0,5.671875,41.82,1.0,4.1522491349481,166.114995956421,6.0,3.0,3.0,0.230769230769231,2.6932,53.0088,0.0,58.0
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%29,17.0,3.7856,55.43,0.0,1.64571428571429,186.152996063232,15.0,1.0,1.0,0.0,2.4371,60.7471,2.0,84.0
InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,6.0,4.16666666666667,46.33,0.0,3.84,92.0569982528687,0.0,3.0,3.0,0.5,-0.2715,27.2484,0.0,24.0
InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,17.0,5.55765595463138,124.63,0.0,3.49519890260631,216.111995697021,10.0,4.0,4.0,0.176470588235294,1.677,53.1664,2.0,80.0
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,8.0,2.52,26.02,0.0,1.8,121.525997161865,6.0,1.0,1.0,0.0,1.9222,35.8644,0.0,36.0
InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,22.0,7.05078125,133.84,0.0,4.48753462603878,319.660994529724,11.0,5.0,7.0,0.227272727272727,1.6368,73.9211,1.0,108.0
InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,21.0,7.85204081632653,74.05,1.0,5.37890625,254.183994293213,6.0,5.0,5.0,0.142857142857143,3.1476,80.8015,0.0,98.0
InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,11.0,4.79289940828402,44.62,1.0,3.78698224852071,140.10099697113,6.0,3.0,3.0,0.181818181818182,1.9899,45.8025,0.0,48.0
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,5.0,5.0,0.0,0.0,5.33333333333333,118.949996948242,0.0,0.0,0.0,0.4,2.0202,30.58,0.0,18.0
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,9.0,3.2396694214876,45.82,0.0,2.0,118.070997238159,6.0,2.0,0.0,0.111111111111111,2.118,35.264,0.0,40.0
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,10.0,2.93877551020408,20.23,0.0,1.75,194.423995018005,6.0,1.0,1.0,0.0,3.3524,43.1368,0.0,48.0
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,5.0,2.22222222222222,0.0,0.0,3.0,165.833995819092,0.0,0.0,0.0,0.0,3.0682,30.438,0.0,22.0
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,4.0,1.0,20.23,1.0,0.0,64.0429983139038,0.0,1.0,1.0,0.0,0.7772,21.9718,0.0,20.0
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%29,19.0,4.83555555555556,49.36,0.0,2.96296296296296,275.045992851257,6.0,2.0,3.0,0.210526315789474,2.2551,68.6375,0.0,98.0
InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,5.0,1.0,26.3,0.0,0.444444444444444,68.0309982299805,0.0,2.0,2.0,0.0,-0.0667,15.576,1.0,22.0
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,6.0,1.63265306122449,68.32,0.0,0.979591836734694,80.0499992370605,5.0,2.0,2.0,0.0,-0.7827,18.7931,1.0,26.0
InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,14.0,7.30246913580247,45.61,0.0,5.58448753462604,253.088995933533,0.0,3.0,3.0,0.428571428571429,4.2774,69.754,0.0,64.0
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%29,22.0,8.02222222222222,106.47,0.0,5.28979591836735,309.692995071411,12.0,4.0,5.0,0.181818181818182,1.7543,81.1542,1.0,104.0
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%2C1-3H3,21.0,7.85204081632653,26.56,0.0,4.49632653061224,248.199994087219,12.0,2.0,2.0,0.285714285714286,1.5062,82.8967,1.0,98.0
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,8.0,3.11111111111111,12.89,0.0,1.8,121.525997161865,6.0,1.0,1.0,0.125,1.8204,33.794,1.0,34.0
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%29,14.0,5.77777777777778,131.57,1.0,3.96,208.157998085022,5.0,6.0,5.0,0.285714285714286,1.9203,55.1635,1.0,64.0
InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,10.0,2.93877551020408,52.04,0.0,1.75,170.985996246338,6.0,2.0,2.0,0.0,2.1578,45.2868,0.0,48.0
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%2C17H2,20.0,8.3232,52.32,0.0,5.12,238.180994033813,12.0,3.0,3.0,0.25,3.139,76.6129,0.0,90.0
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%2C4-5H2,17.0,3.7856,45.82,0.0,1.55555555555556,190.136995315552,11.0,2.0,0.0,0.0588235294117647,3.3698,60.178,0.0,84.0
InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,16.0,6.07438016528926,158.02,0.0,3.76923076923077,291.251001358032,5.0,7.0,9.0,0.375,2.172,69.046,1.0,76.0
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,16.0,5.36507936507936,77.34,0.0,3.5,204.212997436523,12.0,3.0,3.0,0.125,3.0022,65.8318,0.0,74.0
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,16.0,11.1111111111111,54.57,0.0,9.679012345679,239.10199546814,0.0,4.0,4.0,0.75,4.5446,70.1865,0.0,68.0
InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,12.0,3.1640625,26.3,0.0,1.6,140.096996307373,6.0,2.0,2.0,0.0,1.5382,40.398,1.0,56.0
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%29,13.0,5.0242214532872,80.59,0.0,3.7037037037037,172.094995498657,6.0,3.0,4.0,0.153846153846154,-0.1391,44.4991,0.0,60.0
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,6.0,1.63265306122449,63.19,0.0,0.979591836734694,96.1140003204346,0.0,3.0,3.0,0.0,-0.3602,23.9281,1.0,26.0
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,8.0,2.52,66.24,0.0,1.8,108.055997848511,6.0,4.0,4.0,0.0,-0.1122,25.3616,1.0,36.0
InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,10.0,2.93877551020408,26.02,0.0,1.75,122.105997085571,6.0,1.0,1.0,0.0,2.194,45.0654,0.0,48.0
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%2C1-2H3,20.0,7.69526627218935,44.48,0.0,4.5,238.180994033813,12.0,3.0,3.0,0.2,3.4564,79.3284,0.0,92.0
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%2C1H3,20.0,4.83555555555556,60.16,0.0,1.98347107438017,226.169994354248,12.0,3.0,3.0,0.0,2.3526,68.8984,0.0,100.0
InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,6.0,1.85185185185185,40.13,0.0,2.66666666666667,162.378995895386,0.0,1.0,2.0,0.166666666666667,0.1065,25.9835,0.0,30.0
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%2C21-22H2,24.0,7.71349862258953,75.89,0.0,4.30839002267574,270.22999382019,12.0,3.0,3.0,0.0833333333333333,3.7987,93.7375,0.0,114.0
InChI%3D1S%2FC20H26O2%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%2C16-18%2C22H%2C4-12H2%2C2H3,25.0,5.25,37.3,1.0,2.11111111111111,272.217992782593,0.0,2.0,2.0,0.0,3.6366,85.9458,0.0,130.0
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%29,57.0,18.0697278911565,300.12,0.0,10.5024005486968,710.563988685608,30.0,14.0,16.0,0.157894736842105,8.5472,193.9072,0.0,282.0
InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,4.0,4.0,38.05,0.0,4.0,64.0469989776611,0.0,2.0,2.0,0.5,-0.1403,22.4811,0.0,14.0
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%29,30.0,10.3469387755102,149.03,0.0,6.49750096116878,384.287993431091,12.0,8.0,9.0,0.2,1.5463,100.5129,1.0,144.0
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,14.0,4.02216066481994,38.69,1.0,1.92,168.106995582581,6.0,3.0,3.0,0.142857142857143,1.6347,47.7218,1.0,66.0
InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,14.0,7.3125,18.46,0.0,4.88888888888889,223.013994216919,6.0,2.0,2.0,0.428571428571429,3.1124,57.46,0.0,60.0
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,4.0,2.25,0.0,0.0,4.0,83.496997833252,0.0,0.0,0.0,0.0,2.1489,25.284,0.0,16.0
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,3.0,3.0,0.0,0.0,4.0,183.829998016357,0.0,0.0,0.0,0.333333333333333,1.7762,27.588,0.0,10.0
InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,6.0,6.0,38.05,0.0,6.0,88.068998336792,0.0,2.0,2.0,0.666666666666667,0.6399,31.7151,0.0,22.0
InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,21.0,6.62993572084481,137.46,0.0,3.6734693877551,282.146993637085,6.0,6.0,0.0,0.19047619047619,4.8951,81.082,0.0,108.0
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,6.0,2.22222222222222,0.0,0.0,1.33333333333333,72.0659980773926,6.0,0.0,0.0,0.0,1.6866,26.442,0.0,24.0
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,12.0,3.39506172839506,0.0,0.0,1.5625,284.783992767334,0.0,0.0,0.0,0.0,3.6444,57.846,0.0,60.0
InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,9.0,2.72222222222222,52.04,0.0,1.70414201183432,112.090997695923,6.0,2.0,2.0,0.0,1.1594,40.0038,0.0,42.0
InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,23.0,9.98810939357907,54.74,0.0,6.20408163265306,296.261994361877,6.0,3.0,3.0,0.434782608695652,5.3212,92.2515,1.0,104.0
InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,14.0,4.48148148148148,26.02,0.0,2.26843100189036,158.138996124268,12.0,1.0,1.0,0.0714285714285714,2.9358,56.2904,0.0,64.0
InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,40.0,15.2908163265306,191.13,6.0,8.28341855368882,541.197987556458,6.0,12.0,12.0,0.1,-0.436299999999997,131.2098,2.0,192.0
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%29,15.0,4.24489795918367,126.84,0.0,2.34319526627219,206.161997795105,10.0,3.0,3.0,0.133333333333333,2.2471,51.0484,2.0,72.0
InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,36.0,8.54222222222222,118.22,5.0,4.08163265306122,420.290988922119,0.0,6.0,6.0,0.138888888888889,2.73910000000001,125.142,0.0,192.0
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%2C1-3H3,22.0,7.51300728407908,35.53,0.0,4.73338203067933,287.636992454529,12.0,3.0,3.0,0.227272727272727,4.3374,83.611,0.0,106.0
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,3.0,3.0,0.0,0.0,4.0,48.0439987182617,0.0,0.0,0.0,0.333333333333333,1.3584,20.394,0.0,10.0
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%2C1H3,22.0,5.65289256198347,79.96,0.0,2.390625,258.167993545532,12.0,4.0,2.0,0.0454545454545455,3.2018,73.308,0.0,110.0
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,11.0,2.93877551020408,0.0,0.0,1.38271604938272,120.109996795654,11.0,0.0,0.0,0.0,2.8398,43.948,0.0,50.0
InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,29.0,5.32544378698225,118.22,5.0,1.87755102040816,336.213991165161,0.0,6.0,6.0,0.0344827586206897,-0.0698999999999971,92.821,0.0,162.0
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,9.0,7.11111111111111,29.26,0.0,7.0,124.101997375488,0.0,2.0,2.0,0.666666666666667,1.7623,45.5764,0.0,36.0
InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,4.0,2.25,46.33,0.0,4.0,68.0349988937378,0.0,3.0,3.0,0.25,-1.0517,18.0144,0.0,16.0
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%29,17.0,6.07438016528926,90.38,0.0,3.76923076923077,202.155996322632,12.0,4.0,4.0,0.117647058823529,2.4918,61.6778,1.0,78.0
InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,16.0,5.55765595463138,32.59,1.0,4.42361111111111,245.04399394989,6.0,2.0,2.0,0.125,3.7098,68.5398,0.0,78.0
InChI%3D1S%2FC10H12N2O4%2Fc1-3-16-10-5-4-8%2811-7%282%2913%296-9%2810%2912%2814%2915%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C13%29,16.0,6.66666666666667,87.64,1.0,4.42361111111111,212.119995117188,6.0,5.0,3.0,0.25,3.1246,61.8308,0.0,74.0
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%29,19.0,9.8336483931947,43.37,0.0,6.81656804733728,285.064992904663,6.0,2.0,3.0,0.473684210526316,2.0432,78.7265,0.0,84.0
InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,8.0,3.11111111111111,0.0,0.0,1.8,119.529996871948,6.0,0.0,0.0,0.125,2.4254,35.999,0.0,34.0
InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,18.0,4.03292181069959,57.46,0.0,1.67521367521368,200.159996032715,15.0,2.0,3.0,0.0,1.8425,63.1624,2.0,90.0
InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,63.0,21.3266183793572,221.35,4.0,10.9301123730545,764.488981246948,6.0,15.0,15.0,0.0793650793650794,3.79210000000001,212.296,3.0,314.0
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,5.0,2.22222222222222,40.13,0.0,3.0,126.925996780396,0.0,1.0,2.0,0.2,-0.46,21.1875,0.0,22.0
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%2C16-17H2,18.0,5.76,52.04,0.0,3.48444444444444,255.062994003296,12.0,2.0,2.0,0.111111111111111,3.7486,74.5348,0.0,86.0
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,3.0,1.33333333333333,29.26,0.0,0.0,52.0359992980957,0.0,2.0,2.0,0.0,-0.5783,17.8744,0.0,12.0
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,9.0,9.0,24.06,0.0,9.14285714285714,124.101997375488,0.0,2.0,2.0,0.777777777777778,1.6808,45.8214,0.0,34.0
InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,14.0,4.48148148148148,26.02,0.0,2.47933884297521,158.138996124268,12.0,1.0,1.0,0.0714285714285714,2.9358,56.2904,0.0,64.0
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,4.0,2.25,0.0,0.0,4.0,130.380996704102,0.0,0.0,0.0,0.25,2.0289,26.214,0.0,16.0
InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,9.0,3.92,32.67,0.0,2.3801652892562,116.078997612,0.0,3.0,3.0,0.111111111111111,1.4817,33.6162,1.0,38.0
InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,22.0,11.522633744856,62.05,1.0,9.03686087990488,278.201992988586,6.0,4.0,4.0,0.409090909090909,4.6299,90.8726,0.0,98.0
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%2C1-4H3,20.0,7.1358024691358,6.48,0.0,4.5,232.200994491577,12.0,2.0,2.0,0.2,3.4094,84.344,0.0,94.0
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%29,63.0,17.8752,437.74,0.0,10.52734375,852.645988464355,24.0,18.0,22.0,0.142857142857143,5.1616,199.1444,0.0,326.0
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.0,4.0,0.0,0.0,4.0,106.938997268677,0.0,0.0,0.0,0.25,1.9777,25.713,0.0,14.0
InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,5.0,1.63265306122449,0.0,0.0,5.33333333333333,165.833995819092,0.0,0.0,0.0,0.2,2.5954,31.01,0.0,24.0
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%29,21.0,9.20918367346939,113.04,1.0,9.58579881656805,289.155993461609,5.0,5.0,6.0,0.428571428571429,1.5092,70.3366,1.0,98.0
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,8.0,2.52,26.02,0.0,1.8,98.0839977264404,6.0,1.0,1.0,0.0,1.5772,35.5914,0.0,36.0
InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,5.0,3.2,53.31,1.0,5.33333333333333,82.0379981994629,0.0,3.0,3.0,0.4,0.6393,21.6375,0.0,20.0
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,19.0,6.43786982248521,55.05,0.0,3.99583766909469,277.041993141174,12.0,3.0,1.0,0.157894736842105,5.2171,71.8,0.0,90.0
InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29,21.0,5.78,131.08,0.0,2.88,242.180995941162,16.0,5.0,5.0,0.0476190476190476,0.4458,68.9132,2.0,102.0
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,2.0,0.0,0.0,0.0,82.9169979095459,0.0,0.0,0.0,0.0,1.4215,16.573,0.0,6.0
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,5.0,1.63265306122449,9.23,0.0,5.33333333333333,76.0539979934692,0.0,1.0,1.0,0.2,1.4313,26.762,0.0,24.0
InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,7.0,7.0,29.46,1.0,7.2,104.063997268677,0.0,2.0,2.0,0.714285714285714,0.7954,32.8128,0.0,26.0
InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,10.0,8.1,32.67,0.0,7.90123456790123,140.10099697113,0.0,3.0,3.0,0.6,1.6407,46.461,0.0,40.0
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%2C1-2H3,19.0,6.43786982248521,70.5,0.0,3.32179930795848,228.165994644165,12.0,4.0,4.0,0.157894736842105,2.5352,73.8068,0.0,90.0
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%29,16.0,3.53875236294896,56.94,0.0,1.546875,176.137996673584,15.0,2.0,3.0,0.0,1.2951,52.9034,3.0,78.0
InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,17.0,4.3491124260355,62.68,0.0,2.48828125,292.5299949646,0.0,4.0,4.0,0.117647058823529,2.8514,62.8682,1.0,86.0
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%29,21.0,6.40582726326743,132.68,1.0,4.25,303.17699432373,10.0,5.0,5.0,0.19047619047619,3.9848,64.4168,2.0,104.0
InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,4.0,4.0,37.3,1.0,4.0,68.0309982299805,0.0,2.0,2.0,0.25,0.257,17.8328,0.0,14.0
InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,21.0,2.86127547666009,0.0,0.0,0.855424370683894,356.849990844727,0.0,0.0,0.0,0.0,5.2702,78.054,0.0,120.0
InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,12.0,3.1640625,26.02,0.0,1.45124716553288,134.116996765137,11.0,1.0,1.0,0.0,2.422,48.3604,0.0,56.0
InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,8.0,2.52,40.46,0.0,1.8,104.063997268677,6.0,2.0,2.0,0.0,1.0978,29.7716,0.0,36.0
InChI%3D1S%2FC16H12N2O2%2Fc19-15-13-7-3-1-5-11%2813%299-17-16%2820%2914-8-4-2-6-12%2814%2910-18%2815%2917%2Fh1-8H%2C9-10H2,23.0,5.32525951557093,40.62,0.0,2.2032,252.187994003296,12.0,4.0,4.0,0.0,2.0892,68.1914,2.0,114.0
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%29,49.0,27.5625,301.45,3.0,24.1229672532858,662.365983009338,0.0,11.0,15.0,0.63265306122449,-3.49139999999999,170.6585,0.0,226.0
InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,13.0,5.671875,74.58,1.0,4.1522491349481,170.106996536255,6.0,5.0,5.0,0.230769230769231,0.702799999999999,47.441,1.0,58.0
InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,9.0,5.76,93.07,0.0,5.53086419753086,150.137998580933,0.0,2.0,3.0,0.555555555555556,-1.51,42.1196,0.0,38.0
InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,7.0,2.34375,32.67,0.0,1.18518518518519,92.0569982528687,0.0,3.0,3.0,0.142857142857143,0.7015,24.3822,1.0,30.0
InChI%3D1S%2FC24H34O9%2Fc1-12%282%297-18%2827%2932-16-9-23%2810-29-14%284%2925%2917%288-13%2816%293%2933-21-19%2828%2920%2831-15%285%2926%2922%2823%2C6%2924%2821%2911-30-24%2Fh8%2C12%2C16-17%2C19-21%2C28H%2C7%2C9-11H2%2C1-6H3,36.0,9.14149821640904,120.89,1.0,3.8939967550027,432.254988670349,0.0,9.0,9.0,0.25,1.6927,113.7868,2.0,188.0
InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,9.0,2.72222222222222,66.24,0.0,1.70414201183432,127.053997039795,6.0,4.0,4.0,0.0,0.0268999999999999,25.3196,1.0,42.0
InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,3.0,1.33333333333333,62.65,0.0,0.0,70.0960006713867,0.0,2.0,2.0,0.0,0.9134,22.3867,0.0,12.0
InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,13.0,8.32,54.57,0.0,7.04,273.394994735718,0.0,4.0,4.0,0.692307692307692,2.8607,57.6225,0.0,56.0
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,8.0,3.11111111111111,0.0,0.0,1.8,96.0879974365234,6.0,0.0,0.0,0.125,2.249,35.82,0.0,34.0
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%29,17.0,3.7856,55.43,0.0,1.64571428571429,186.152996063232,15.0,1.0,1.0,0.0,2.4371,60.7471,2.0,84.0
InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,6.0,4.16666666666667,52.82,2.0,3.84,94.0489978790283,0.0,3.0,3.0,0.333333333333333,0.0787,27.3466,0.0,24.0
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%29,16.0,4.88842975206612,138.14,0.0,2.57142857142857,220.168997764587,10.0,5.0,5.0,0.1875,2.1201,56.4481,2.0,76.0
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%29,18.0,5.32544378698225,82.25,2.0,2.29072315558802,220.142994880676,6.0,5.0,5.0,0.111111111111111,1.2522,58.317,1.0,88.0
InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,8.0,2.52,84.81,0.0,1.8,124.123999595642,6.0,4.0,4.0,0.0,0.4709,30.9488,1.0,36.0
InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,4.0,2.25,32.67,0.0,4.0,68.0349988937378,0.0,3.0,3.0,0.25,0.2294,19.482,0.0,16.0
InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,15.0,4.68,26.02,0.0,2.75,177.136995315552,12.0,1.0,1.0,0.0666666666666667,3.0749,56.2484,0.0,70.0
InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,8.0,4.83950617283951,96.98,2.0,3.55555555555556,126.05099773407,0.0,6.0,6.0,0.5,-0.5451,29.9423,0.0,34.0
InChI%3D1S%2FC42H50Cl4N2O4%2Fc1-42-17-16-36-35-13-11-34%2851-40%2849%2926-29-2-7-32%288-3-29%2947%2822-18-43%2923-19-44%2928-31%2835%296-12-37%2836%2938%2842%2914-15-39%2842%2952-41%2850%2927-30-4-9-33%2810-5-30%2948%2824-20-45%2925-21-46%2Fh2-5%2C7-11%2C13%2C28%2C36-39H%2C6%2C12%2C14-27H2%2C1H3,57.0,19.921875,59.08,0.0,10.3105799175154,738.283981323242,18.0,6.0,6.0,0.315789473684211,9.41330000000001,214.172,0.0,274.0
InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,9.0,2.72222222222222,26.02,0.0,1.70414201183432,133.536996841431,6.0,1.0,1.0,0.0,2.2306,40.6014,0.0,42.0
InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,6.0,1.85185185185185,40.46,2.0,2.66666666666667,162.378995895386,0.0,2.0,2.0,0.166666666666667,1.5911,27.4046,0.0,30.0
InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,19.0,7.1358024691358,54.57,0.0,4.23140495867769,356.89199256897,6.0,4.0,4.0,0.263157894736842,5.6015,78.0115,0.0,92.0
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%29,15.0,4.68,105.2,0.0,2.5344,196.193998336792,11.0,4.0,5.0,0.133333333333333,1.6779,59.7725,1.0,70.0
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%2C1-6H3,49.0,14.6319444444444,118.98,0.0,6.43681025275899,568.367985725403,16.0,9.0,9.0,0.204081632653061,4.3232,159.4301,3.0,242.0
InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,7.0,5.14285714285714,44.08,1.0,7.2,102.071997642517,0.0,2.0,2.0,0.571428571428571,2.102,34.4975,0.0,28.0
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%29,18.0,5.76,145.57,1.0,3.48444444444444,248.178997039795,10.0,6.0,6.0,0.166666666666667,2.8374,61.8308,2.0,86.0
InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29,30.0,6.76801332778009,65.18,2.0,3.33615504566719,336.264991760254,0.0,4.0,4.0,0.0666666666666667,4.9307,107.8758,1.0,158.0
InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,6.0,3.06122448979592,76.75,1.0,2.66666666666667,98.0409984588623,0.0,5.0,5.0,0.333333333333333,0.0924,23.9135,0.0,26.0
InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,9.0,3.92,38.05,0.0,2.3801652892562,112.090997695923,6.0,2.0,2.0,0.222222222222222,0.6499,37.4691,0.0,38.0
InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,12.0,3.1640625,30.21,0.0,1.6,140.096996307373,11.0,1.0,2.0,0.0,1.793,42.484,1.0,56.0
InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,3.0,0.222222222222222,12.53,0.0,0.0,40.0209989547729,0.0,1.0,1.0,0.0,0.0166,10.819,1.0,12.0
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%29,18.0,4.03292181069959,55.43,0.0,1.67521367521368,198.163995742798,15.0,1.0,1.0,0.0,2.7455,65.4841,2.0,90.0
InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,13.0,3.39506172839506,74.5,0.0,1.70132325141777,158.095996856689,10.0,3.0,1.0,0.0769230769230769,1.9943,44.9157,1.0,62.0
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%29,18.0,5.76,124.22,1.0,3.48444444444444,232.110995292664,5.0,7.0,6.0,0.166666666666667,0.8105,52.2612,2.0,86.0
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,8.0,2.52,52.04,0.0,1.48760330578512,100.079998016357,6.0,2.0,2.0,0.0,0.851,35.2668,0.0,36.0
InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,19.0,2.93877551020408,0.0,0.0,0.900890548692904,368.280990600586,0.0,0.0,0.0,0.0,5.2415,76.098,0.0,108.0
InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,8.0,2.52,34.14,0.0,1.8,104.063997268677,0.0,2.0,2.0,0.0,0.2506,28.294,0.0,36.0
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%29,19.0,6.43786982248521,116.18,1.0,3.75,240.129994392395,10.0,4.0,4.0,0.210526315789474,3.3799,64.4645,2.0,90.0
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%2C1-4H3,21.0,7.31985731272295,23.55,0.0,4.25,248.199994087219,12.0,3.0,3.0,0.19047619047619,3.0496,84.9705,0.0,100.0
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,3.0,3.0,0.0,0.0,4.0,94.9279975891113,0.0,0.0,0.0,0.333333333333333,1.464,21.44,0.0,10.0
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%29,12.0,6.45333333333333,124.83,0.0,8.33333333333333,182.066995620728,0.0,3.0,6.0,0.5,-6.879,34.7782,0.0,54.0
InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,10.0,5.625,114.37,0.0,3.78698224852071,154.064997673035,0.0,7.0,5.0,0.5,0.229,38.1994,0.0,44.0
InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,23.0,5.32525951557093,0.0,0.0,2.11764705882353,240.219993591309,21.0,0.0,0.0,0.0,5.763,88.434,0.0,114.0
InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,16.0,4.88842975206612,113.7,0.0,2.76543209876543,214.184997558594,11.0,3.0,2.0,0.125,2.6541,58.7824,1.0,76.0
InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,11.0,3.6,71.84,0.0,2.21453287197232,144.088996887207,6.0,3.0,1.0,0.0909090909090909,2.0086,44.4134,0.0,52.0
InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,22.0,6.62993572084481,95.75,0.0,3.85484830458061,294.22699546814,11.0,4.0,7.0,0.181818181818182,1.5041,78.7584,1.0,110.0
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%2C1-6H2,19.0,10.6875,54.57,0.0,9.5625,682.492992401123,0.0,4.0,4.0,0.631578947368421,5.6195,104.9895,0.0,86.0
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%29,17.0,8.16326530612245,106.62,2.0,6.47933884297521,224.130994796753,6.0,6.0,6.0,0.411764705882353,1.789,61.798,0.0,76.0
InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,4.0,4.0,38.05,0.0,4.0,64.0469989776611,0.0,2.0,2.0,0.5,-0.3643,22.3871,0.0,14.0
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,16.0,5.36507936507936,35.25,0.0,3.5,209.5909948349,12.0,2.0,2.0,0.125,3.7145,62.3804,0.0,74.0
InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,25.0,8.13148283418554,95.18,0.0,5.25,354.602990150452,12.0,4.0,3.0,0.2,3.946,76.809,0.0,124.0
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,3.0,3.0,0.0,0.0,4.0,94.9279975891113,0.0,0.0,0.0,0.0,1.3824,19.482,0.0,10.0
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,8.0,3.92,40.46,2.0,2.0,251.860996246338,0.0,2.0,2.0,0.5,0.7472,44.1926,0.0,36.0
InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,6.0,4.16666666666667,38.66,0.0,6.0,94.0489978790283,0.0,3.0,1.0,0.5,1.3404,26.585,0.0,24.0
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,4.0,2.25,0.0,0.0,4.0,83.496997833252,0.0,0.0,0.0,0.25,1.8013,25.534,0.0,16.0
InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,3.0,3.0,20.23,1.0,4.0,119.924998283386,0.0,1.0,1.0,0.333333333333333,0.3736,20.8798,0.0,10.0
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%29,20.0,4.01388888888889,80.26,0.0,1.36979785969084,384.812990188599,0.0,2.0,4.0,0.1,0.5641,68.704,0.0,112.0
InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,15.0,5.77777777777778,24.06,0.0,3.59183673469388,172.14599609375,12.0,2.0,2.0,0.2,3.1256,60.1294,0.0,66.0
InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,16.0,3.53875236294896,39.16,0.0,1.546875,174.13799571991,15.0,1.0,2.0,0.0,3.1682,58.1324,1.0,78.0
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%29,17.0,8.99173553719008,163.25,5.0,5.68047337278106,250.101994514465,0.0,10.0,10.0,0.470588235294118,-2.8439,58.58,0.0,78.0
InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,13.0,4.02216066481994,9.23,0.0,1.77514792899408,277.340992927551,6.0,1.0,1.0,0.0769230769230769,4.9622,58.044,0.0,64.0
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,12.0,3.39506172839506,0.0,0.0,1.5625,284.783992767334,6.0,0.0,0.0,0.0,5.607,56.502,0.0,60.0
InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29,24.0,10.0957336108221,100.99,0.0,5.78566732412886,296.200993537903,11.0,6.0,6.0,0.375,2.4621,84.717,1.0,110.0
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%29,14.0,5.77777777777778,127.43,1.0,4.38781163434903,192.089996337891,5.0,6.0,5.0,0.285714285714286,1.1273,48.6152,1.0,64.0
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%29,19.0,4.93827160493827,57.46,0.0,2.29072315558802,212.17099571228,16.0,2.0,3.0,0.0526315789473684,2.0479,66.3554,2.0,92.0
InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,7.0,5.14285714285714,29.26,0.0,5.0,100.079998016357,0.0,2.0,2.0,0.571428571428571,0.5341,36.1544,0.0,28.0
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%2C15H2,19.0,4.59183673469388,60.16,0.0,1.96,214.158994674683,12.0,3.0,3.0,0.0,2.0442,64.1614,0.0,94.0
InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,20.0,6.18549346016647,106.35,0.0,4.23140495867769,264.224996566772,12.0,6.0,6.0,0.15,2.5572,73.2131,1.0,98.0
InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,5.0,3.2,26.3,0.0,5.33333333333333,80.0419979095459,0.0,2.0,2.0,0.4,0.693,21.963,0.0,20.0
InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,15.0,4.68,52.04,0.0,2.75,172.14599609375,12.0,2.0,2.0,0.0666666666666667,2.518,60.7028,0.0,70.0
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,10.0,2.31952662721893,13.14,0.0,0.996539792387543,112.086997032166,10.0,0.0,1.0,0.0,2.4328,36.214,1.0,46.0
InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,16.0,3.53875236294896,55.43,0.0,1.546875,174.141996383667,15.0,1.0,1.0,0.0,2.1287,56.0101,2.0,78.0
InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,5.0,1.63265306122449,51.75,0.0,5.33333333333333,104.085999488831,0.0,3.0,3.0,0.2,0.6732,21.897,0.0,24.0
InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,8.0,3.11111111111111,21.76,0.0,1.8,104.063997268677,0.0,2.0,2.0,0.5,0.5878,30.756,1.0,34.0
InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,7.0,5.14285714285714,46.33,0.0,5.0,104.067997932434,0.0,3.0,3.0,0.571428571428571,0.1186,31.8654,0.0,28.0
InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,7.0,1.85185185185185,20.31,0.0,0.96,90.0609979629517,0.0,2.0,2.0,0.0,0.1765,24.6512,1.0,32.0