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

SMILES,nAtom,AMR,nAtomLAC,ALogp2,naAromAtom,nAromBond,nAtomLC,ALogP,nAtomP,nRotB,MLogP,nB,XLogP
InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,32.0,60.601001739502,3.0,0.924097716808319,6.0,6.0,3.0,0.961300015449524,7.0,2.0,2.67000007629395,13.0,2.83299994468689
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,18.0,49.1528015136719,0.0,3.7939248085022,10.0,11.0,0.0,1.94780004024506,10.0,0.0,2.55999994277954,11.0,3.22399997711182
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,29.0,94.7104034423828,2.0,16.7772159576416,12.0,12.0,6.0,4.09600019454956,6.0,3.0,2.33999991416931,21.0,3.36500000953674
InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,26.0,36.6795997619629,8.0,0.602641701698303,0.0,0.0,9.0,-0.776300013065338,0.0,6.0,2.23000001907349,8.0,4.93900012969971
InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,17.0,11.7442998886108,0.0,0.489020496606827,6.0,6.0,2.0,-0.699299991130829,12.0,2.0,1.67999994754791,12.0,1.37100005149841
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%29,29.0,64.2021026611328,2.0,0.00708964001387358,6.0,6.0,2.0,0.0842000022530556,8.0,2.0,2.23000001907349,18.0,2.11100006103516
InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,20.0,46.2430000305176,3.0,2.80026745796204,6.0,6.0,3.0,1.67340004444122,7.0,2.0,2.33999991416931,10.0,1.98300004005432
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,22.0,48.5723991394043,2.0,0.0416568107903004,6.0,6.0,3.0,0.204099997878075,10.0,3.0,2.11999988555908,12.0,1.01199996471405
InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,19.0,20.5205001831055,0.0,3.80523037910461,0.0,0.0,0.0,-1.95070004463196,0.0,0.0,2.00999999046326,7.0,1.3289999961853
InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,14.0,40.7458000183105,0.0,1.91573286056519,6.0,6.0,2.0,1.38409996032715,8.0,1.0,2.00999999046326,9.0,1.00699996948242
InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,24.0,76.1539993286133,0.0,9.5753116607666,12.0,12.0,2.0,3.09439992904663,6.0,3.0,2.55999994277954,15.0,2.39199995994568
InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,14.0,31.6683006286621,0.0,0.0272250007838011,6.0,6.0,0.0,0.165000006556511,6.0,0.0,2.00999999046326,7.0,0.140000000596046
InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,17.0,,0.0,,0.0,6.0,0.0,,0.0,0.0,1.78999996185303,8.0,2.8989999294281
InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,20.0,43.8916015625,2.0,0.133517161011696,6.0,6.0,4.0,0.365399986505508,7.0,3.0,2.11999988555908,10.0,0.558000028133392
InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,65.0,93.4414978027344,4.0,4.12374258041382,0.0,0.0,26.0,-2.03069996833801,5.0,21.0,2.55999994277954,25.0,2.78999996185303
InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,22.0,49.3166007995605,0.0,0.000331240007653832,6.0,6.0,2.0,0.0182000007480383,10.0,3.0,2.11999988555908,12.0,0.910000026226044
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,8.0,41.8779983520508,2.0,11.4000768661499,0.0,0.0,8.0,3.37639999389648,0.0,1.0,1.01999998092651,7.0,3.88199996948242
InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,18.0,26.5454998016357,4.0,1.5109326839447,0.0,0.0,10.0,1.22920000553131,0.0,2.0,1.46000003814697,9.0,2.16799998283386
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,40.0,72.6567001342773,0.0,16.0632629394531,6.0,6.0,3.0,4.00790023803711,7.0,2.0,3.0,16.0,4.46000003814697
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,14.0,34.1668014526367,0.0,0.076839841902256,6.0,6.0,0.0,0.277200013399124,8.0,0.0,1.89999997615814,8.0,1.08299994468689
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,16.0,19.7075996398926,0.0,1.97964894771576,6.0,6.0,3.0,1.40699994564056,9.0,1.0,1.78999996185303,11.0,2.63100004196167
InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,41.0,94.743797302246,0.0,0.00835395976901054,12.0,12.0,0.0,0.091399997472763,9.0,2.0,2.89000010490417,28.0,-0.104000002145767
InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,6.0,16.37619972229,2.0,0.3331598341465,0.0,0.0,4.0,0.577199995517731,2.0,0.0,1.46000003814697,3.0,0.26800000667572
InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,17.0,40.9314994812012,0.0,0.0412496104836464,6.0,6.0,3.0,-0.203099995851517,12.0,2.0,1.67999994754791,12.0,-0.569000005722046
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,23.0,61.0769004821777,0.0,3.43175625801086,12.0,12.0,0.0,1.85249996185303,13.0,1.0,2.67000007629395,14.0,2.57100009918213
InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,9.0,22.2912998199463,0.0,0.854330480098724,0.0,0.0,5.0,0.924300014972687,0.0,2.0,1.35000002384186,4.0,0.833999991416931
InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,23.0,49.0773010253906,3.0,1.93961334228516,6.0,6.0,3.0,1.39269995689392,8.0,2.0,2.45000004768372,11.0,2.42300009727478
InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,22.0,32.9935989379883,5.0,8.10000017281709e-07,0.0,0.0,8.0,-0.000899999984540045,1.0,3.0,2.11999988555908,7.0,2.52600002288818
InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,44.0,73.2116012573242,8.0,1.90743720531464,6.0,6.0,9.0,-1.3811000585556,10.0,9.0,2.89000010490417,19.0,4.56300020217896
InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,14.0,25.0331993103027,4.0,0.141150489449501,0.0,0.0,5.0,0.375699996948242,0.0,2.0,1.78999996185303,4.0,2.66300010681152
InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,27.0,38.6211013793945,6.0,0.335704356431961,0.0,0.0,11.0,-0.57940000295639,5.0,7.0,2.23000001907349,10.0,3.02099990844727
InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,34.0,50.8577003479004,3.0,0.00121103995479643,0.0,0.0,4.0,-0.0348000004887581,0.0,1.0,2.33999991416931,12.0,1.442999958992
InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,23.0,62.4416999816895,0.0,2.4922935962677,12.0,12.0,0.0,1.5786999464035,13.0,2.0,2.45000004768372,16.0,1.97300004959106
InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,16.0,22.5650005340576,5.0,0.465533286333084,0.0,0.0,6.0,-0.682299971580505,1.0,3.0,1.89999997615814,5.0,1.72500002384186
InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,23.0,18.7175006866455,2.0,0.357484400272369,6.0,6.0,3.0,-0.597899973392487,11.0,3.0,1.78999996185303,13.0,2.49000000953674
InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,28.0,48.0512008666992,6.0,0.0660490021109581,0.0,0.0,10.0,0.256999999284744,0.0,7.0,2.11999988555908,9.0,3.71399998664856
InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,11.0,22.1215991973877,3.0,0.440497696399689,0.0,0.0,4.0,0.663699984550476,0.0,1.0,1.67999994754791,3.0,2.09400010108948
InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,18.0,17.4696006774902,0.0,2.98598408699036,0.0,0.0,0.0,-1.72800004482269,0.0,0.0,2.11999988555908,6.0,3.41400003433228
InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,9.0,16.6464996337891,3.0,0.0145926401019096,0.0,0.0,4.0,0.120800003409386,1.0,0.0,1.67999994754791,3.0,0.284000009298325
InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,12.0,33.8956985473633,0.0,0.527802228927612,6.0,6.0,0.0,0.726499974727631,7.0,0.0,1.67999994754791,8.0,0.824000000953674
InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,31.0,61.4402008056641,2.0,2.97493505477905,6.0,6.0,7.0,1.72479999065399,9.0,4.0,2.55999994277954,14.0,2.15199995040894
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,18.0,26.8162994384766,0.0,0.963931262493134,0.0,0.0,6.0,0.981800019741058,0.0,1.0,1.89999997615814,5.0,1.32000005245209
InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,25.0,62.1725006103516,0.0,1.82276999950409,12.0,12.0,2.0,1.35010004043579,15.0,2.0,2.45000004768372,16.0,2.50799989700317
InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,12.0,29.5827007293701,3.0,4.09536170959473,0.0,0.0,6.0,2.02369999885559,2.0,2.0,1.67999994754791,5.0,1.47800004482269
InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,38.0,77.2726974487305,4.0,3.85768890380859,0.0,0.0,19.0,1.96410000324249,4.0,11.0,1.57000005245209,18.0,2.00699996948242
InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,26.0,40.4035987854004,0.0,0.722500026226044,0.0,0.0,0.0,-0.850000023841858,0.0,0.0,2.55999994277954,12.0,4.76599979400635
InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,22.0,33.1419982910156,8.0,1.02616894245148,0.0,0.0,10.0,-1.01300001144409,2.0,5.0,2.11999988555908,9.0,1.36600005626678
InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,17.0,49.9384994506836,2.0,2.86049580574036,6.0,6.0,3.0,1.69130003452301,8.0,1.0,2.00999999046326,11.0,1.76499998569489
InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,19.0,27.0415000915527,6.0,0.553238451480865,0.0,0.0,7.0,-0.743799984455109,1.0,3.0,2.00999999046326,6.0,1.57599997520447
InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,24.0,63.867000579834,0.0,2.2284517288208,12.0,12.0,0.0,1.49279999732971,13.0,2.0,2.67000007629395,14.0,1.89400005340576
InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,22.0,45.407299041748,0.0,4.75022029876709,6.0,6.0,0.0,2.17950010299683,7.0,0.0,2.33999991416931,10.0,1.70000004768372
InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,33.0,72.6323013305664,2.0,9.18393039703369,0.0,0.0,14.0,3.03049993515015,4.0,9.0,1.67999994754791,13.0,4.16699981689453
InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1,29.0,51.6875991821289,0.0,0.0472627617418766,6.0,6.0,0.0,-0.217399999499321,6.0,1.0,2.67000007629395,14.0,2.51300001144409
InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,19.0,40.3272018432617,3.0,5.48824310302734,0.0,0.0,10.0,2.34270000457764,2.0,3.0,2.33999991416931,9.0,0.866999983787537
InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,17.0,25.2794990539551,2.0,0.25482302904129,0.0,0.0,6.0,-0.504800021648407,0.0,3.0,1.67999994754791,5.0,-0.462000012397766
InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,16.0,32.1021995544434,6.0,3.29277324676514,0.0,0.0,6.0,1.81459999084473,4.0,1.0,2.11999988555908,5.0,3.00399994850159
InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,28.0,54.5880012512207,3.0,10.5521020889282,0.0,0.0,10.0,3.24839997291565,0.0,3.0,2.11999988555908,9.0,3.66599988937378
InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,25.0,76.6922988891602,0.0,4.44577217102051,12.0,12.0,2.0,2.1085000038147,15.0,3.0,2.45000004768372,18.0,2.5090000629425
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InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,23.0,39.8740997314453,7.0,2.53669333457947,0.0,0.0,9.0,1.59270000457764,2.0,3.0,2.23000001907349,8.0,1.7960000038147
InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,23.0,33.7680015563965,7.0,0.23843689262867,0.0,0.0,8.0,-0.488299995660782,0.0,5.0,2.11999988555908,7.0,4.36999988555908
InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,40.0,62.486499786377,9.0,1.5815577507019,6.0,6.0,9.0,-1.25759994983673,7.0,8.0,3.0,16.0,5.78499984741211
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InChI%3D1S%2FC17H19NO3%2Fc19-17%2818-10-4-1-5-11-18%297-3-2-6-14-8-9-15-16%2812-14%2921-13-20-15%2Fh2-3%2C6-9%2C12H%2C1%2C4-5%2C10-11%2C13H2%2Fb6-2-%2C7-3-,40.0,82.0260009765625,5.0,0.403479039669037,6.0,6.0,6.0,-0.635200023651123,15.0,4.0,2.89000010490417,23.0,2.51799988746643
InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,23.0,50.9221000671387,0.0,0.296916007995605,6.0,6.0,2.0,-0.544900000095367,11.0,3.0,2.00999999046326,13.0,1.25800001621246
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InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,28.0,69.9002990722656,0.0,0.680955052375793,12.0,12.0,2.0,0.825200021266937,8.0,3.0,2.67000007629395,16.0,1.65600001811981
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InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,26.0,41.535701751709,7.0,2.38177490234375,0.0,0.0,10.0,1.54330003261566,2.0,3.0,2.33999991416931,9.0,2.40899991989136
InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,16.0,36.8432998657227,0.0,1.65559685230255,6.0,6.0,0.0,1.28670001029968,7.0,0.0,2.11999988555908,8.0,1.33800005912781
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InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,18.0,46.440299987793,0.0,2.52079129219055,6.0,6.0,4.0,1.58770000934601,9.0,2.0,2.00999999046326,11.0,1.24699997901917
InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,26.0,40.9855003356934,3.0,0.0933302491903305,0.0,0.0,7.0,0.305500000715256,5.0,4.0,2.11999988555908,12.0,1.06700003147125
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InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,12.0,32.5850982666016,3.0,1.6643580198288,0.0,0.0,6.0,1.29009997844696,0.0,2.0,1.46000003814697,5.0,1.5809999704361
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,8.0,36.3208999633789,2.0,8.33938884735107,0.0,0.0,7.0,2.88779997825623,0.0,1.0,1.12999999523163,6.0,3.22900009155273
InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,19.0,41.6916999816895,2.0,0.905542552471161,6.0,6.0,2.0,0.951600015163422,7.0,1.0,2.23000001907349,9.0,1.80200004577637
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InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,16.0,45.7462997436523,0.0,2.49292516708374,6.0,6.0,3.0,1.57889997959137,9.0,1.0,1.89999997615814,10.0,1.50800001621246
InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,20.0,39.2047996520996,0.0,0.116758890450001,6.0,6.0,4.0,0.341699987649918,12.0,3.0,1.67999994754791,14.0,0.975000023841858
InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,38.0,57.7610015869141,3.0,3.8282835483551,0.0,0.0,4.0,-1.95659995079041,0.0,6.0,2.11999988555908,14.0,-1.12999999523163
InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,32.0,47.4860000610352,6.0,0.000282240012893453,0.0,0.0,14.0,0.0167999994009733,3.0,9.0,2.11999988555908,13.0,1.49399995803833
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InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,20.0,29.7889003753662,0.0,0.0862596929073334,0.0,0.0,0.0,-0.293700009584427,0.0,0.0,2.11999988555908,9.0,1.22500002384186
InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,29.0,45.2775993347168,3.0,0.102080248296261,0.0,0.0,10.0,-0.319499999284744,0.0,4.0,2.11999988555908,9.0,1.12000000476837
InChI%3D1S%2FC17H13N%2Fc1-3-8-14%289-4-1%2916-12-7-13-17%2818-16%2915-10-5-2-6-11-15%2Fh1-13H,31.0,85.9643020629883,0.0,7.24740219116211,18.0,18.0,0.0,2.69210004806519,18.0,2.0,3.22000002861023,20.0,2.77099990844727
InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,33.0,64.6414031982422,2.0,4.54286575317383,0.0,0.0,14.0,2.1314001083374,4.0,9.0,1.67999994754791,13.0,2.21600008010864
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InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,21.0,44.0035018920898,3.0,3.17089247703552,6.0,6.0,3.0,1.78069996833801,6.0,1.0,2.45000004768372,9.0,3.44199991226196
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,13.0,56.1422996520996,0.0,7.20278263092041,6.0,6.0,0.0,2.68379998207092,7.0,0.0,1.46000003814697,12.0,3.61999988555908
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InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,13.0,19.6534004211426,4.0,0.155472487211227,0.0,0.0,5.0,-0.394300013780594,1.0,2.0,1.78999996185303,4.0,1.15600001811981
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InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,14.0,43.9379997253418,0.0,0.891324818134308,6.0,6.0,0.0,0.944100022315979,7.0,0.0,1.78999996185303,9.0,1.47800004482269
InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,19.0,19.2717990875244,2.0,0.196958437561989,6.0,6.0,3.0,0.443800002336502,11.0,2.0,1.78999996185303,13.0,2.28099989891052
InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,18.0,9.99370002746582,0.0,0.710817635059357,6.0,6.0,2.0,-0.843100011348724,13.0,2.0,1.35000002384186,13.0,2.39800000190735
InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,9.0,13.7114000320435,2.0,0.42172035574913,0.0,0.0,6.0,0.649399995803833,0.0,1.0,1.24000000953674,5.0,0.925999999046326
InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,19.0,32.937198638916,3.0,0.00383161008358002,0.0,0.0,9.0,0.0619000010192394,5.0,4.0,1.78999996185303,8.0,0.284000009298325
InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,31.0,35.2141990661621,9.0,7.30620908737183,0.0,0.0,10.0,-2.70300006866455,0.0,7.0,2.33999991416931,9.0,3.62899994850159
InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,14.0,36.6685981750488,0.0,0.318547368049622,6.0,6.0,2.0,0.564400017261505,8.0,1.0,1.57000005245209,13.0,1.00999999046326
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,19.0,25.4766006469727,6.0,0.941482067108154,0.0,0.0,7.0,-0.970300018787384,1.0,4.0,2.00999999046326,6.0,2.29399991035461
InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,31.0,63.7770004272461,0.0,1.71767234802246,6.0,6.0,5.0,1.31060004234314,11.0,2.0,2.33999991416931,17.0,2.06800007820129
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,46.0,88.3620986938477,2.0,2.29068231582642,6.0,6.0,2.0,1.51349997520447,7.0,0.0,3.44000005722046,25.0,3.49300003051758
InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,20.0,44.2428016662598,0.0,0.164998441934586,6.0,6.0,2.0,0.406199991703033,8.0,2.0,2.11999988555908,10.0,1.2960000038147
InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,7.0,11.7182998657227,2.0,0.033306248486042,0.0,0.0,3.0,-0.182500004768372,1.0,0.0,1.57000005245209,2.0,0.333999991416931
InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,21.0,45.6109008789062,0.0,0.235807359218597,6.0,6.0,0.0,0.485599994659424,7.0,0.0,2.33999991416931,11.0,1.09200000762939
InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,14.0,20.9622993469238,2.0,0.606062233448029,0.0,0.0,5.0,-0.778500020503998,0.0,2.0,1.57000005245209,4.0,-0.755999982357025
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,20.0,44.5749015808105,0.0,1.37921535968781,6.0,6.0,3.0,1.17439997196198,7.0,1.0,2.23000001907349,9.0,1.56099998950958
InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,15.0,13.0840997695923,0.0,0.525480031967163,5.0,5.0,0.0,0.724900007247925,5.0,0.0,2.00999999046326,7.0,2.01200008392334
InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,22.0,56.4434013366699,0.0,2.82710599899292,10.0,11.0,0.0,1.6813999414444,10.0,0.0,2.77999997138977,14.0,3.45799994468689
InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,19.0,28.0611000061035,3.0,0.668960392475128,0.0,0.0,6.0,0.817900002002716,0.0,1.0,1.89999997615814,5.0,0.907000005245209
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,19.0,41.125301361084,0.0,3.00363564491272,6.0,6.0,0.0,1.73310005664825,7.0,0.0,2.23000001907349,9.0,1.51900005340576
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,11.0,25.2399997711182,3.0,2.25330114364624,0.0,0.0,5.0,1.50109994411469,0.0,1.0,1.57000005245209,4.0,2.03699994087219
InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,14.0,31.6683006286621,0.0,0.0272250007838011,6.0,6.0,0.0,0.165000006556511,6.0,0.0,2.00999999046326,7.0,0.351000010967255
InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,12.0,23.117000579834,4.0,0.094249002635479,0.0,0.0,6.0,-0.307000011205673,2.0,0.0,1.67999994754791,5.0,-0.879999995231628
InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,16.0,24.1298999786377,5.0,0.207753643393517,0.0,0.0,6.0,-0.455799996852875,1.0,2.0,1.89999997615814,5.0,1.00699996948242
InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,22.0,49.6487007141113,0.0,0.618424952030182,6.0,6.0,3.0,0.786400020122528,9.0,2.0,2.23000001907349,11.0,0.96399998664856
InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,12.0,18.8316993713379,3.0,2.84091019630432,0.0,0.0,10.0,1.68550002574921,0.0,2.0,1.01999998092651,9.0,2.38800001144409
InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,18.0,70.5457992553711,0.0,18.1254539489746,6.0,6.0,2.0,4.25740003585815,6.0,2.0,1.89999997615814,12.0,4.25400018692017
InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,22.0,50.4012985229492,4.0,0.525480031967163,6.0,6.0,6.0,0.724900007247925,8.0,3.0,2.33999991416931,12.0,1.28999996185303
InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,14.0,39.2218017578125,0.0,0.33108514547348,6.0,6.0,0.0,0.575399994850159,7.0,0.0,1.89999997615814,8.0,0.901000022888184
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,13.0,51.4261016845703,0.0,5.35968780517578,6.0,6.0,0.0,2.3150999546051,7.0,0.0,1.57000005245209,11.0,3.04299998283386
InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,20.0,34.0691986083984,0.0,0.0092160003259778,0.0,0.0,0.0,0.096000000834465,0.0,0.0,1.89999997615814,9.0,-0.504000008106232
InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,16.0,22.6184005737305,0.0,4.57831621170044,6.0,6.0,3.0,2.13969993591309,12.0,2.0,1.12999999523163,15.0,2.85800004005432
InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,30.0,78.0609970092773,0.0,3.67718982696533,12.0,12.0,4.0,1.91760003566742,6.0,4.0,2.77999997138977,17.0,0.935999989509583
InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,18.0,51.1565017700195,0.0,3.82750105857849,6.0,6.0,4.0,1.95640003681183,9.0,2.0,1.89999997615814,12.0,1.82400000095367
InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,38.0,77.7130966186523,2.0,1.08284831047058,6.0,6.0,8.0,1.04059994220734,9.0,7.0,2.55999994277954,18.0,2.22199988365173
InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,33.0,32.7785987854004,0.0,4.93550634384155,6.0,6.0,6.0,-2.22160005569458,7.0,2.0,1.89999997615814,15.0,0.619000017642975
InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,13.0,69.5197982788086,0.0,2.84866881370544,6.0,6.0,0.0,1.6878000497818,7.0,0.0,1.67999994754791,10.0,3.80399990081787
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,8.0,20.6555995941162,2.0,2.28553915023804,0.0,0.0,4.0,1.51180005073547,0.0,1.0,1.46000003814697,3.0,1.74000000953674
InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,21.0,46.9668998718262,2.0,0.588595867156982,6.0,6.0,3.0,0.767199993133545,9.0,3.0,2.23000001907349,11.0,1.09300005435944
InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,24.0,69.7322006225586,0.0,1.93766403198242,12.0,12.0,2.0,1.39199995994568,14.0,2.0,2.55999994277954,15.0,0.108000002801418
InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,18.0,21.9102993011475,5.0,1.59113001823425,0.0,0.0,6.0,-1.26139998435974,0.0,3.0,1.89999997615814,5.0,1.41999995708466
InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,14.0,34.6333999633789,0.0,0.0135722495615482,6.0,6.0,0.0,0.116499997675419,7.0,0.0,1.89999997615814,8.0,0.439999997615814
InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,16.0,28.3528003692627,3.0,0.00527076004073024,0.0,0.0,8.0,0.0725999996066093,5.0,4.0,1.67999994754791,7.0,-0.175999999046326
InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,14.0,35.1445999145508,0.0,0.0596824884414673,6.0,6.0,0.0,-0.244299992918968,7.0,0.0,1.46000003814697,12.0,0.903999984264374
InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,35.0,,5.0,,0.0,0.0,5.0,,8.0,5.0,2.11999988555908,17.0,3.2720000743866
InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,27.0,76.7157974243164,0.0,6.1652889251709,12.0,12.0,0.0,2.48300004005432,7.0,2.0,2.45000004768372,18.0,2.26699995994568
InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,28.0,37.8881988525391,9.0,1.54654097557068,0.0,0.0,10.0,-1.24360001087189,1.0,6.0,2.33999991416931,9.0,2.96700000762939
InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,23.0,41.502799987793,3.0,1.23298811912537,0.0,0.0,12.0,1.11039996147156,3.0,6.0,1.67999994754791,11.0,1.38699996471405
InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,33.0,74.5431976318359,3.0,13.278736114502,0.0,0.0,8.0,3.64400005340576,0.0,2.0,1.35000002384186,14.0,3.96099996566772
InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,25.0,10.1204996109009,0.0,0.295500963926315,12.0,12.0,3.0,0.543600022792816,16.0,3.0,2.23000001907349,18.0,4.66699981689453
InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,19.0,27.831600189209,6.0,0.107518412172794,0.0,0.0,7.0,-0.327899992465973,2.0,3.0,2.00999999046326,6.0,1.56900000572205
InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,11.0,51.2977981567383,0.0,9.34463787078857,6.0,6.0,0.0,3.05690002441406,6.0,0.0,1.35000002384186,11.0,3.21300005912781
InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,40.0,43.9490013122559,12.0,12.7234888076782,0.0,0.0,13.0,-3.56699991226196,0.0,10.0,2.67000007629395,12.0,5.33599996566772
InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,17.0,48.6371994018555,0.0,1.16445684432983,6.0,6.0,2.0,1.07910001277924,8.0,1.0,1.78999996185303,11.0,2.12899994850159
InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,25.0,41.7549018859863,3.0,1.65019714832306,0.0,0.0,11.0,1.28460001945496,5.0,6.0,2.00999999046326,10.0,0.947000026702881
InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,27.0,51.1352005004883,0.0,2.77622246742249,0.0,0.0,0.0,1.66620004177094,1.0,0.0,2.33999991416931,13.0,2.53099989891052
InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,19.0,31.7752990722656,0.0,0.0244922507554293,0.0,0.0,1.0,-0.156499996781349,0.0,1.0,1.89999997615814,8.0,2.0239999294281
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,12.0,19.5755004882812,0.0,0.142657294869423,0.0,0.0,4.0,-0.377700001001358,2.0,0.0,1.46000003814697,3.0,-1.38499999046326
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InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,14.0,24.4908008575439,5.0,0.135350406169891,0.0,0.0,6.0,0.367900013923645,2.0,1.0,1.89999997615814,5.0,0.386999994516373
InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,16.0,24.4582996368408,4.0,0.0180364903062582,0.0,0.0,6.0,-0.134299993515015,1.0,2.0,1.89999997615814,5.0,1.44900000095367
InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,18.0,10.3273000717163,0.0,0.464305967092514,6.0,6.0,3.0,-0.681400001049042,12.0,2.0,1.67999994754791,12.0,1.19200003147125
InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,20.0,43.6360015869141,2.0,0.101124003529549,6.0,6.0,2.0,0.317999988794327,7.0,1.0,2.23000001907349,9.0,1.39100003242493
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,19.0,29.3173007965088,6.0,0.255631357431412,0.0,0.0,7.0,-0.505599975585938,2.0,3.0,2.00999999046326,6.0,1.47300004959106
InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,34.0,92.4509963989258,2.0,15.8834133148193,6.0,6.0,11.0,3.98539996147156,6.0,8.0,1.89999997615814,18.0,4.23000001907349
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,13.0,32.5612983703613,0.0,0.706104099750519,6.0,6.0,0.0,0.840300023555756,7.0,0.0,2.00999999046326,7.0,0.94599997997284
InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B,42.0,73.6714019775391,12.0,13.7003622055054,0.0,0.0,16.0,3.7014000415802,2.0,7.0,3.0,15.0,4.28999996185303
InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2,33.0,137.143600463867,0.0,8.86669731140137,6.0,6.0,4.0,2.97769999504089,6.0,3.0,2.23000001907349,18.0,3.79500007629395
InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,16.0,28.8584003448486,4.0,5.32594060897827,0.0,0.0,6.0,2.30780005455017,4.0,1.0,2.11999988555908,5.0,2.74000000953674
InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,15.0,23.1618003845215,0.0,0.30969226360321,0.0,0.0,0.0,-0.556500017642975,0.0,0.0,1.67999994754791,6.0,0.0209999997168779
InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,42.0,77.3302001953125,3.0,1.02697956562042,6.0,6.0,7.0,-1.01339995861053,9.0,9.0,2.45000004768372,19.0,1.1710000038147
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,16.0,9.17969989776611,0.0,0.0571210011839867,6.0,6.0,2.0,-0.238999992609024,11.0,2.0,1.78999996185303,11.0,2.33400011062622
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,18.0,40.0862007141113,2.0,2.2943160533905,6.0,6.0,2.0,1.51470005512238,6.0,1.0,2.33999991416931,8.0,2.93799996376038
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,19.0,29.3173007965088,6.0,0.255631357431412,0.0,0.0,7.0,-0.505599975585938,2.0,3.0,2.00999999046326,6.0,1.47300004959106
InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,22.0,33.1856002807617,2.0,0.0519384108483791,0.0,0.0,3.0,0.227899998426437,0.0,2.0,1.78999996185303,8.0,1.84599995613098
InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,14.0,20.7954998016357,3.0,1.43448531627655,0.0,0.0,5.0,-1.19770002365112,0.0,1.0,1.57000005245209,4.0,-0.814999997615814
InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,22.0,40.2053985595703,6.0,9.68703365325928,0.0,0.0,8.0,3.11240005493164,4.0,1.0,2.33999991416931,7.0,3.12800002098083
InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,14.0,43.5992012023926,0.0,1.02941310405731,6.0,6.0,0.0,1.01460003852844,8.0,0.0,1.67999994754791,10.0,2.23699998855591
InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,23.0,47.8559989929199,2.0,1.78302609920502,6.0,6.0,3.0,1.33529996871948,7.0,2.0,2.33999991416931,10.0,1.81299996376038
InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,44.0,59.1324005126953,10.0,1.28867900371552,0.0,0.0,18.0,-1.13520002365112,3.0,13.0,2.55999994277954,17.0,3.76999998092651
InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,7.0,16.9463996887207,3.0,0.0108576398342848,0.0,0.0,5.0,0.10419999808073,2.0,0.0,1.57000005245209,4.0,-0.657000005245209
InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,25.0,42.521800994873,0.0,0.728291571140289,0.0,0.0,0.0,-0.853399991989136,2.0,0.0,2.45000004768372,13.0,1.84200000762939
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,14.0,8.50139999389648,0.0,0.486785292625427,6.0,6.0,3.0,0.697700023651123,9.0,1.0,1.67999994754791,10.0,2.77900004386902
InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,16.0,12.72350025177,0.0,0.00272484007291496,6.0,6.0,2.0,-0.0522000007331371,10.0,1.0,1.57000005245209,11.0,1.74899995326996
InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,9.0,15.2531995773315,2.0,0.0197683591395617,0.0,0.0,4.0,-0.140599995851517,3.0,0.0,1.46000003814697,3.0,0.577000021934509
InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,15.0,42.3512992858887,0.0,0.674040973186493,6.0,6.0,2.0,0.82099997997284,9.0,1.0,1.89999997615814,10.0,1.35500001907349
InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,34.0,38.1258010864258,10.0,8.94608116149902,0.0,0.0,11.0,-2.9909999370575,0.0,8.0,2.45000004768372,10.0,4.19799995422363
InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,23.0,31.2717990875244,8.0,0.716562271118164,0.0,0.0,9.0,-0.846499979496002,2.0,4.0,2.23000001907349,8.0,2.35999989509583
InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,43.0,46.8605995178223,13.0,14.8610248565674,0.0,0.0,14.0,-3.85500001907349,0.0,11.0,2.77999997138977,13.0,5.90500020980835
InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,25.0,4.5048999786377,0.0,0.0402804911136627,12.0,12.0,3.0,-0.200699999928474,16.0,3.0,2.33999991416931,17.0,4.78200006484985
InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,17.0,27.1746006011963,5.0,0.0495062507688999,0.0,0.0,7.0,0.222499996423721,2.0,1.0,2.00999999046326,6.0,0.763000011444092
InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,16.0,20.6562004089355,4.0,1.59516894817352,0.0,0.0,5.0,-1.26300001144409,0.0,2.0,1.78999996185303,4.0,0.783999979496002
InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,12.0,46.0242004394531,0.0,5.33055734634399,6.0,6.0,0.0,2.30879998207092,6.0,0.0,1.89999997615814,8.0,2.32200002670288
InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,5.0,45.6068992614746,0.0,0.51609855890274,0.0,0.0,3.0,0.718400001525879,0.0,0.0,1.24000000953674,3.0,3.68799996376038
InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,9.0,23.8766002655029,2.0,1.26202750205994,0.0,0.0,6.0,1.12339997291565,3.0,1.0,1.24000000953674,5.0,0.976999998092651
InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,21.0,32.9366989135742,0.0,0.301950246095657,0.0,0.0,0.0,-0.549499988555908,0.0,0.0,1.89999997615814,8.0,0.34400001168251
InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,28.0,41.8714981079102,5.0,2.96390652656555,0.0,0.0,9.0,1.72160005569458,0.0,2.0,2.23000001907349,8.0,2.77500009536743
InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,19.0,44.2785987854004,0.0,0.00214368989691138,6.0,6.0,2.0,-0.0463000014424324,10.0,2.0,2.00999999046326,11.0,0.58899998664856
InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,19.0,49.1105003356934,0.0,2.62828946113586,6.0,6.0,3.0,1.62119996547699,9.0,1.0,2.00999999046326,11.0,1.21899998188019
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,21.0,43.8017997741699,0.0,7.52185487747192,6.0,6.0,0.0,2.74259996414185,6.0,0.0,2.45000004768372,9.0,3.25799989700317
InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,21.0,35.3437995910645,3.0,1.1972736120224,0.0,0.0,9.0,1.09420001506805,5.0,4.0,2.00999999046326,8.0,1.61099994182587
InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,26.0,33.9734001159668,6.0,1.36960208415985,0.0,0.0,10.0,-1.17030000686646,3.0,6.0,2.11999988555908,9.0,2.72900009155273
InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,16.0,5.77159976959229,0.0,0.00868623983114958,6.0,6.0,3.0,-0.0931999981403351,12.0,2.0,1.46000003814697,12.0,2.5699999332428
InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,11.0,29.534200668335,3.0,2.28856372833252,0.0,0.0,5.0,1.51279997825623,0.0,2.0,1.57000005245209,4.0,2.7739999294281
InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,16.0,36.9365997314453,2.0,0.534214794635773,6.0,6.0,3.0,-0.73089998960495,8.0,1.0,2.00999999046326,9.0,-0.24600000679493
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,11.0,18.8031997680664,0.0,0.233965694904327,0.0,0.0,0.0,-0.483700007200241,3.0,0.0,1.78999996185303,5.0,0.757000029087067
InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,42.0,73.9672012329102,4.0,0.0384944416582584,6.0,6.0,7.0,-0.196199998259544,12.0,10.0,2.77999997138977,20.0,3.22399997711182
InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,19.0,46.7025985717773,0.0,1.11957561969757,6.0,6.0,4.0,1.05809998512268,11.0,2.0,2.11999988555908,12.0,0.310999989509583
InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,31.0,51.3498992919922,2.0,3.3441436290741,0.0,0.0,16.0,1.8286999464035,10.0,9.0,1.67999994754791,15.0,1.37399995326996
InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,17.0,39.847900390625,0.0,1.03836095333099,6.0,6.0,3.0,1.01900005340576,7.0,1.0,1.67999994754791,12.0,1.32000005245209
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,16.0,47.6445007324219,0.0,3.47300505638123,6.0,6.0,3.0,1.86360001564026,9.0,1.0,1.78999996185303,11.0,1.90900003910065
InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,13.0,17.7446002960205,3.0,0.950625002384186,0.0,0.0,4.0,-0.975000023841858,0.0,1.0,1.67999994754791,3.0,0.215000003576279
InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,16.0,41.5595016479492,0.0,2.74034905433655,6.0,6.0,0.0,1.6554000377655,7.0,0.0,2.00999999046326,9.0,1.49300003051758
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,17.0,9.67249965667725,0.0,1.57954621315002,6.0,6.0,2.0,-1.25680005550385,11.0,1.0,1.57000005245209,11.0,1.54799997806549
InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,11.0,16.2110996246338,2.0,1.40896904468536,0.0,0.0,4.0,-1.18700003623962,0.0,1.0,1.46000003814697,3.0,-1.27499997615814
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InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3,36.0,55.6199989318848,4.0,0.910116016864777,0.0,0.0,16.0,-0.953999996185303,8.0,10.0,2.33999991416931,15.0,2.92600011825562
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,44.0,60.3110008239746,4.0,2.68304395675659,0.0,0.0,17.0,-1.63800001144409,5.0,12.0,2.23000001907349,16.0,3.35999989509583
InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,25.0,48.3367004394531,4.0,0.0837523564696312,6.0,6.0,5.0,0.289400011301041,7.0,4.0,2.45000004768372,11.0,2.61700010299683
InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,24.0,62.086799621582,0.0,3.32734084129333,6.0,6.0,6.0,1.82410001754761,10.0,2.0,1.89999997615814,14.0,2.31599998474121
InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,20.0,40.9931983947754,2.0,0.0536385588347912,6.0,6.0,2.0,-0.231600001454353,6.0,1.0,2.23000001907349,9.0,0.785000026226044
InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,14.0,26.4787998199463,4.0,0.875721633434296,0.0,0.0,6.0,0.935800015926361,0.0,3.0,1.67999994754791,5.0,2.45600008964539
InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,25.0,38.0587005615234,0.0,2.38795208930969,0.0,0.0,0.0,1.54530000686646,0.0,0.0,2.23000001907349,9.0,2.27999997138977
InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,15.0,20.7801990509033,3.0,3.11381316184998,0.0,0.0,5.0,-1.76460003852844,0.0,2.0,1.57000005245209,4.0,-0.984000027179718
InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,17.0,8.33619976043701,0.0,0.306362241506577,6.0,6.0,2.0,-0.55349999666214,13.0,2.0,1.35000002384186,13.0,2.46499991416931
InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,19.0,44.2785987854004,0.0,0.00214368989691138,6.0,6.0,2.0,-0.0463000014424324,10.0,2.0,2.00999999046326,11.0,1.01800000667572
InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,36.0,42.8508987426758,12.0,6.10682964324951,0.0,0.0,13.0,-2.47119998931885,1.0,9.0,2.67000007629395,12.0,5.40500020980835
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,14.0,2.88579988479614,0.0,0.00217155995778739,6.0,6.0,3.0,-0.0465999990701675,9.0,1.0,1.78999996185303,9.0,2.89400005340576
InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,20.0,32.6320991516113,5.0,1.06523036956787,0.0,0.0,8.0,1.0320999622345,2.0,1.0,2.11999988555908,7.0,1.05999994277954
InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,34.0,,5.0,,0.0,0.0,5.0,,8.0,4.0,2.00999999046326,16.0,2.61400008201599
InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,21.0,55.9019012451172,0.0,0.534068644046783,12.0,12.0,0.0,0.730799973011017,12.0,1.0,2.55999994277954,13.0,1.79499995708466
InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,25.0,29.3910007476807,7.0,4.52412891387939,0.0,0.0,8.0,-2.12700009346008,0.0,5.0,2.11999988555908,7.0,2.4909999370575
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,9.0,25.2765998840332,3.0,2.30493116378784,0.0,0.0,5.0,1.51820003986359,2.0,1.0,1.57000005245209,4.0,2.09899997711182
InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,22.0,48.7551002502441,0.0,0.0116208400577307,6.0,6.0,2.0,-0.107799999415874,10.0,2.0,2.11999988555908,12.0,1.19900000095367
InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,19.0,51.812801361084,0.0,0.165160953998566,6.0,6.0,2.0,0.406399995088577,10.0,2.0,1.89999997615814,12.0,1.34200000762939
InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,26.0,67.9163970947266,0.0,2.28070402145386,12.0,12.0,3.0,1.51020002365112,16.0,3.0,2.55999994277954,17.0,2.125
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,17.0,39.8465003967285,0.0,0.764050781726837,6.0,6.0,0.0,0.874100029468536,7.0,0.0,2.23000001907349,10.0,1.067999958992
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,17.0,38.7876014709473,0.0,0.426539599895477,6.0,6.0,0.0,0.65310001373291,7.0,0.0,2.11999988555908,8.0,0.926999986171722
InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,20.0,44.9351005554199,0.0,0.00861184019595385,6.0,6.0,4.0,0.092799998819828,11.0,2.0,1.89999997615814,12.0,0.936999976634979
InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29,32.0,63.434398651123,0.0,6.51474571228027,6.0,6.0,5.0,2.5524001121521,10.0,3.0,2.45000004768372,15.0,3.13299989700317
InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,19.0,44.0559005737305,2.0,0.0589518398046494,6.0,6.0,3.0,-0.242799997329712,9.0,1.0,2.11999988555908,10.0,0.119000002741814
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,23.0,49.567699432373,2.0,0.0743652880191803,6.0,6.0,5.0,0.272700011730194,10.0,3.0,2.11999988555908,12.0,0.601000010967255
InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,16.0,14.7952995300293,0.0,0.255328088998795,6.0,6.0,2.0,0.505299985408783,11.0,2.0,1.67999994754791,12.0,2.4300000667572
InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,15.0,,0.0,,6.0,6.0,3.0,,9.0,1.0,1.89999997615814,9.0,2.18499994277954
InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,16.0,22.3290004730225,4.0,0.971604466438293,0.0,0.0,5.0,-0.985700011253357,0.0,1.0,1.78999996185303,4.0,0.675000011920929
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,16.0,9.17969989776611,0.0,0.0571210011839867,6.0,6.0,2.0,-0.238999992609024,11.0,2.0,1.78999996185303,11.0,2.54500007629395
InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,15.0,44.6702003479004,0.0,6.69360399246216,6.0,6.0,0.0,2.58719992637634,6.0,0.0,2.00999999046326,9.0,2.36199998855591
InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,17.0,54.6547012329102,2.0,4.2435998916626,6.0,6.0,3.0,2.05999994277954,8.0,1.0,1.89999997615814,12.0,2.34200000762939
InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,31.0,38.6879005432129,10.0,3.59405755996704,0.0,0.0,11.0,-1.89579999446869,1.0,7.0,2.45000004768372,10.0,3.85199999809265
InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,17.0,39.8176002502441,0.0,0.317081600427628,6.0,6.0,3.0,0.563099980354309,10.0,1.0,1.89999997615814,10.0,1.31400001049042
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,8.0,15.0410003662109,3.0,0.0999824404716492,0.0,0.0,4.0,0.316199988126755,2.0,0.0,1.67999994754791,3.0,-0.231000006198883
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,22.0,47.6234016418457,2.0,0.821379661560059,6.0,6.0,5.0,0.906300008296967,10.0,3.0,2.11999988555908,12.0,1.65199995040894
InChI%3D1S%2FC20H34O%2Fc1-7-19%285%2C21%2914-11-16-15%282%299-10-17-18%283%2C4%2912-8-13-20%2816%2C17%296%2Fh7%2C16-17%2C21H%2C1-2%2C8-14H2%2C3-6H3%2Ft16-%2C17%3F%2C19%2B%2C20%2B%2Fm0%2Fs1,55.0,89.8442993164062,5.0,6.27151870727539,0.0,0.0,7.0,2.50430011749268,2.0,4.0,3.54999995231628,22.0,7.24399995803833
InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,25.0,,0.0,,6.0,6.0,4.0,,7.0,1.0,2.23000001907349,10.0,3.46499991416931
InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,24.0,38.6932983398438,2.0,1.18265628814697,0.0,0.0,3.0,-1.08749997615814,0.0,2.0,1.78999996185303,9.0,-1.30900001525879
InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,10.0,50.6963996887207,4.0,13.2059564590454,0.0,0.0,10.0,3.6340000629425,4.0,1.0,1.24000000953674,9.0,4.4520001411438
InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,25.0,55.1688003540039,3.0,5.20843696594238,6.0,6.0,7.0,2.28220009803772,6.0,4.0,2.45000004768372,13.0,1.80599999427795
InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,9.0,17.6046009063721,2.0,0.0943718403577805,0.0,0.0,4.0,0.307200014591217,0.0,1.0,1.46000003814697,3.0,0.266000002622604
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,12.0,30.9557991027832,0.0,1.96953153610229,6.0,6.0,0.0,1.40339994430542,6.0,0.0,2.11999988555908,6.0,2.08200001716614
InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,13.0,55.1638984680176,0.0,4.83296251296997,6.0,6.0,0.0,2.19840002059937,7.0,0.0,1.67999994754791,10.0,2.99399995803833
InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,24.0,64.8173980712891,0.0,4.6302433013916,12.0,12.0,2.0,2.15179991722107,14.0,2.0,2.77999997138977,15.0,2.26600003242493
InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,26.0,35.464900970459,6.0,0.266565680503845,0.0,0.0,10.0,-0.516300022602081,3.0,6.0,2.11999988555908,9.0,2.62400007247925
InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,27.0,46.7944984436035,3.0,7.0639009475708,0.0,0.0,9.0,2.65779995918274,0.0,2.0,2.23000001907349,8.0,3.41100001335144
InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,26.0,56.0421981811523,0.0,0.0262764096260071,6.0,6.0,4.0,-0.162100002169609,13.0,4.0,2.00999999046326,15.0,0.460999995470047
InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,20.0,26.4020004272461,6.0,1.03571331501007,0.0,0.0,8.0,-1.01769995689392,3.0,4.0,1.89999997615814,7.0,1.87999999523163
InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,21.0,28.2206993103027,5.0,0.606996834278107,0.0,0.0,7.0,-0.779100000858307,0.0,2.0,2.00999999046326,6.0,1.51699995994568
InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,21.0,24.8218994140625,6.0,2.40064024925232,0.0,0.0,7.0,-1.54939997196198,0.0,4.0,2.00999999046326,6.0,1.9889999628067
InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,14.0,21.706600189209,2.0,0.0737122520804405,0.0,0.0,6.0,0.271499991416931,3.0,2.0,1.67999994754791,5.0,0.663999974727631
InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,16.0,25.8570003509521,4.0,0.23078416287899,0.0,0.0,6.0,0.480399996042252,1.0,1.0,1.89999997615814,5.0,0.731000006198883
InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,33.0,35.7252006530762,0.0,1.33888041973114,6.0,6.0,5.0,-1.1570999622345,6.0,1.0,1.78999996185303,17.0,-0.279000014066696
InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,20.0,14.8741998672485,0.0,0.00125315994955599,6.0,6.0,4.0,-0.0353999994695187,12.0,3.0,1.78999996185303,13.0,2.2409999370575
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,27.0,35.0635986328125,7.0,1.58911240100861,0.0,0.0,9.0,-1.26059997081757,0.0,5.0,2.23000001907349,8.0,2.85500001907349
InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,37.0,44.511100769043,12.0,6.10979509353638,0.0,0.0,13.0,-2.47180008888245,1.0,9.0,2.67000007629395,12.0,4.98999977111816
InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,28.0,55.3163986206055,4.0,3.48120975494385,6.0,6.0,5.0,1.86580002307892,7.0,2.0,2.55999994277954,12.0,3.28699994087219
InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,19.0,48.9906005859375,2.0,6.12859535217285,6.0,6.0,2.0,2.47560000419617,8.0,2.0,2.33999991416931,10.0,2.72199988365173
InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,14.0,62.1787986755371,0.0,1.54853141307831,6.0,6.0,2.0,1.24440002441406,9.0,0.0,1.78999996185303,11.0,2.42199993133545
InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,17.0,39.847900390625,0.0,1.03836095333099,6.0,6.0,3.0,1.01900005340576,7.0,1.0,1.67999994754791,12.0,1.32000005245209
InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,29.0,91.2618026733398,4.0,3.9196081161499,6.0,6.0,4.0,1.97979998588562,13.0,4.0,1.78999996185303,17.0,4.05200004577637
InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,26.0,22.4853992462158,0.0,0.413191825151443,6.0,6.0,0.0,-0.642799973487854,6.0,2.0,2.23000001907349,13.0,3.64199995994568
InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,12.0,17.8686008453369,2.0,2.18034744262695,0.0,0.0,4.0,-1.47660005092621,0.0,1.0,1.46000003814697,3.0,-1.34200000762939
InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,33.0,95.1718978881836,3.0,13.5306262969971,12.0,12.0,3.0,3.67840003967285,7.0,2.0,2.45000004768372,22.0,4.97800016403198
InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,13.0,32.1264991760254,0.0,1.35536158084869,0.0,0.0,0.0,1.16419994831085,0.0,0.0,1.67999994754791,6.0,2.30599999427795
InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,16.0,44.9324989318848,0.0,4.233717918396,6.0,6.0,1.0,2.0576000213623,8.0,0.0,2.11999988555908,10.0,1.63699996471405
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,6.0,25.2621994018555,2.0,3.03735184669495,0.0,0.0,5.0,1.74279999732971,2.0,0.0,1.35000002384186,4.0,2.64199995994568
InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,31.0,63.4287986755371,0.0,1.98584461212158,6.0,6.0,5.0,1.40919995307922,11.0,3.0,2.23000001907349,15.0,1.86500000953674
InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,29.0,79.4259033203125,2.0,13.7522306442261,6.0,6.0,9.0,3.70840001106262,11.0,6.0,1.46000003814697,18.0,4.17500019073486
InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,22.0,49.0793991088867,3.0,0.0277555603533983,6.0,6.0,4.0,-0.166600003838539,9.0,2.0,2.23000001907349,11.0,0.372000008821487
InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,15.0,21.5445995330811,3.0,0.0154256401583552,0.0,0.0,5.0,0.124200001358986,0.0,1.0,1.78999996185303,4.0,0.578999996185303
InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,28.0,52.0564002990723,3.0,0.568817615509033,0.0,0.0,10.0,0.754199981689453,0.0,7.0,2.11999988555908,9.0,3.71399998664856
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,11.0,27.3862991333008,0.0,0.079185962677002,6.0,6.0,0.0,-0.281399995088577,6.0,0.0,1.89999997615814,6.0,-0.0410000011324883
InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,19.0,23.5678005218506,5.0,2.40560102462769,0.0,0.0,6.0,-1.55099999904633,0.0,3.0,1.89999997615814,5.0,1.35300004482269
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,11.0,29.6690998077393,3.0,4.8651123046875,0.0,0.0,6.0,2.2056999206543,0.0,2.0,1.46000003814697,5.0,2.37899994850159
InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,22.0,45.0168991088867,3.0,0.221276164054871,6.0,6.0,3.0,0.470400005578995,7.0,2.0,2.33999991416931,10.0,2.37100005149841
InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,21.0,27.659200668335,0.0,0.0189612898975611,6.0,6.0,2.0,0.137700006365776,13.0,3.0,1.57000005245209,15.0,1.36099994182587
InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,14.0,46.9721984863281,0.0,2.00732231140137,6.0,6.0,2.0,1.41680002212524,9.0,0.0,1.78999996185303,11.0,1.52999997138977
InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,22.0,58.6402015686035,3.0,2.88490223884583,6.0,6.0,5.0,1.6985000371933,9.0,2.0,2.00999999046326,13.0,2.10400009155273
InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,24.0,27.7334995269775,7.0,3.37603878974915,0.0,0.0,8.0,-1.83739995956421,0.0,5.0,2.11999988555908,7.0,2.55800008773804
InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,21.0,53.7331008911133,0.0,1.66952240467072,6.0,6.0,0.0,1.29209995269775,12.0,0.0,2.45000004768372,14.0,0.672999978065491
InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,12.0,40.3881988525391,0.0,4.58302450180054,6.0,6.0,0.0,2.14079999923706,6.0,0.0,1.89999997615814,8.0,1.97000002861023
InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,37.0,41.0373992919922,11.0,10.7518405914307,0.0,0.0,12.0,-3.27900004386902,0.0,9.0,2.55999994277954,11.0,4.76700019836426
InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,14.0,40.8736000061035,0.0,1.6741771697998,6.0,6.0,2.0,1.29390001296997,8.0,1.0,1.89999997615814,10.0,1.12300002574921
InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,34.0,,5.0,,0.0,0.0,5.0,,8.0,4.0,2.00999999046326,16.0,3.06900000572205
InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,23.0,62.1861000061035,0.0,3.09443283081055,12.0,12.0,0.0,1.75909996032715,13.0,2.0,2.67000007629395,14.0,2.16300010681152
InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,33.0,57.7097015380859,6.0,2.20017886161804,6.0,6.0,7.0,-1.48329997062683,8.0,6.0,2.55999994277954,14.0,3.05200004577637
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,13.0,51.4261016845703,0.0,5.35968780517578,6.0,6.0,0.0,2.3150999546051,7.0,0.0,1.57000005245209,11.0,3.04299998283386
InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,23.0,37.1136016845703,3.0,0.311363995075226,0.0,0.0,11.0,0.558000028133392,3.0,6.0,1.78999996185303,10.0,1.18900001049042
InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,19.0,42.168701171875,0.0,0.831196904182434,6.0,6.0,1.0,0.911700010299683,9.0,0.0,2.00999999046326,11.0,0.25
InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,34.0,58.051399230957,4.0,0.0541492886841297,0.0,0.0,5.0,-0.232700005173683,8.0,4.0,2.11999988555908,16.0,3.06900000572205
InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,30.0,41.6621017456055,4.0,2.99255394935608,0.0,0.0,11.0,-1.72990000247955,3.0,7.0,2.23000001907349,10.0,2.31599998474121
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,5.0,21.364200592041,0.0,2.6153359413147,0.0,0.0,3.0,1.6172000169754,0.0,0.0,1.24000000953674,3.0,2.07399988174438
InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,29.0,59.8418006896973,2.0,0.524320781230927,6.0,6.0,5.0,0.72409999370575,10.0,4.0,2.33999991416931,14.0,2.15799999237061
InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,16.0,40.2163009643555,0.0,2.85238313674927,6.0,6.0,1.0,1.68889999389648,8.0,0.0,2.23000001907349,9.0,1.48199999332428
InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,22.0,45.9776000976562,3.0,1.65276730060577,0.0,0.0,8.0,1.28559994697571,0.0,3.0,1.89999997615814,7.0,2.87599992752075
InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,16.0,38.212100982666,0.0,1.26832640171051,6.0,6.0,3.0,1.12619996070862,9.0,1.0,2.00999999046326,9.0,1.38800001144409
InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,32.0,37.1203994750977,2.0,0.860256254673004,6.0,6.0,5.0,-0.927500009536743,10.0,3.0,1.78999996185303,16.0,
InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,42.0,73.9672012329102,4.0,0.0384944416582584,6.0,6.0,7.0,-0.196199998259544,12.0,10.0,2.77999997138977,20.0,3.43499994277954
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,16.0,24.4801998138428,0.0,0.118542492389679,0.0,0.0,0.0,-0.344300001859665,0.0,0.0,1.67999994754791,6.0,-0.174999997019768
InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,17.0,36.8862991333008,2.0,0.0711288899183273,6.0,6.0,2.0,-0.266699999570847,6.0,1.0,2.11999988555908,8.0,0.39300000667572
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,6.0,30.9454002380371,2.0,5.89906930923462,0.0,0.0,6.0,2.42880010604858,2.0,0.0,1.24000000953674,5.0,3.02600002288818
InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,27.0,49.2346000671387,5.0,0.209306254982948,6.0,6.0,5.0,0.457500010728836,6.0,4.0,2.67000007629395,11.0,4.64499998092651
InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,16.0,36.8432998657227,0.0,1.65559685230255,6.0,6.0,0.0,1.28670001029968,7.0,0.0,2.11999988555908,8.0,1.12699997425079
InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,28.0,71.4662017822266,0.0,0.0982822477817535,12.0,12.0,3.0,0.313499987125397,17.0,3.0,2.45000004768372,18.0,1.42200005054474
InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,28.0,50.815601348877,4.0,1.77902245521545,0.0,0.0,10.0,1.33379995822906,0.0,7.0,2.11999988555908,9.0,3.71399998664856
InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,19.0,32.7098999023438,3.0,0.391500502824783,0.0,0.0,9.0,0.625699996948242,5.0,4.0,1.78999996185303,8.0,0.00499999988824129
InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,15.0,52.703498840332,0.0,1.84334933757782,6.0,6.0,2.0,1.35769999027252,9.0,1.0,1.78999996185303,11.0,2.28399991989136
InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,14.0,42.0397987365723,0.0,0.434808373451233,6.0,6.0,0.0,0.65939998626709,7.0,0.0,1.89999997615814,8.0,1.07700002193451
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,8.0,30.7637996673584,2.0,5.75616073608398,0.0,0.0,6.0,2.39919996261597,0.0,1.0,1.24000000953674,5.0,2.57599997520447
InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,23.0,48.8568992614746,0.0,2.62699270248413,6.0,6.0,2.0,1.62080001831055,7.0,1.0,2.33999991416931,10.0,1.95299994945526
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,20.0,40.3573989868164,0.0,0.946145296096802,0.0,0.0,10.0,0.972699999809265,6.0,3.0,1.46000003814697,9.0,1.63300001621246
InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,17.0,41.2440986633301,0.0,3.67834043502808,6.0,6.0,3.0,1.91789996623993,8.0,2.0,1.89999997615814,12.0,1.52100002765656
InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,13.0,37.2775001525879,0.0,1.46168100833893,6.0,6.0,0.0,1.20899999141693,7.0,0.0,1.89999997615814,8.0,1.31200003623962
InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,28.0,40.8443984985352,10.0,0.599385619163513,0.0,0.0,10.0,0.774200022220612,2.0,7.0,2.55999994277954,9.0,5.2979998588562
InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,25.0,34.3196983337402,3.0,0.961772501468658,0.0,0.0,5.0,-0.980700016021729,5.0,3.0,2.23000001907349,11.0,2.36100006103516
InChI%3D1S%2FC17H18O2%2Fc1-17%282%2C3%2914-7-9-15%2810-8-14%2919-16-6-4-5-13%2811-16%2912-18%2Fh4-12H%2C1-3H3,37.0,85.1666030883789,3.0,7.46218490600586,12.0,12.0,4.0,2.73169994354248,15.0,4.0,3.10999989509583,20.0,3.33800005912781
InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,20.0,28.1501998901367,4.0,0.35319247841835,0.0,0.0,8.0,-0.594299972057343,3.0,4.0,1.89999997615814,7.0,1.59099996089935
InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,14.0,38.882999420166,0.0,0.417186796665192,6.0,6.0,0.0,0.645900011062622,8.0,0.0,1.78999996185303,9.0,1.6599999666214
InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,17.0,38.6699981689453,0.0,0.220430254936218,6.0,6.0,2.0,0.469500005245209,6.0,1.0,2.11999988555908,8.0,0.526000022888184
InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,24.0,34.4981002807617,5.0,0.403352022171021,0.0,0.0,8.0,0.63510000705719,0.0,2.0,2.11999988555908,7.0,1.69400000572205
InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,15.0,22.4529991149902,3.0,2.21206140518188,0.0,0.0,5.0,-1.48730003833771,0.0,1.0,1.57000005245209,4.0,-0.882000029087067
InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,25.0,52.3466987609863,2.0,0.584613144397736,0.0,0.0,2.0,0.764599978923798,8.0,2.0,1.78999996185303,13.0,-0.247999995946884
InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,14.0,45.4620018005371,0.0,3.0723078250885,6.0,6.0,2.0,1.75279998779297,8.0,1.0,1.89999997615814,10.0,1.58399999141693
InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,21.0,41.2200012207031,3.0,1.32549166679382,6.0,6.0,4.0,-1.15129995346069,6.0,3.0,2.11999988555908,10.0,-0.381000012159348
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,5.0,16.4382991790771,0.0,1.15111446380615,0.0,0.0,2.0,1.07290005683899,0.0,0.0,1.35000002384186,2.0,1.51900005340576
InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,22.0,44.9924011230469,2.0,3.64733600616455,0.0,0.0,8.0,1.90980005264282,0.0,5.0,1.89999997615814,7.0,2.99799990653992
InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,23.0,34.8680000305176,2.0,0.0792422518134117,0.0,0.0,8.0,0.28150001168251,0.0,4.0,1.89999997615814,7.0,0.200000002980232
InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,14.0,104.348098754883,0.0,0.667652428150177,6.0,6.0,3.0,0.817099988460541,9.0,1.0,1.67999994754791,10.0,2.72399997711182
InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,19.0,29.8971996307373,4.0,1.69598531723022,0.0,0.0,7.0,1.30229997634888,1.0,1.0,2.00999999046326,6.0,0.931999981403351
InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,29.0,60.4365997314453,0.0,0.293655604124069,6.0,6.0,2.0,-0.541899979114532,11.0,4.0,2.23000001907349,15.0,1.3309999704361
InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,40.0,47.4226989746094,13.0,7.61649608612061,0.0,0.0,14.0,-2.75979995727539,1.0,10.0,2.77999997138977,13.0,5.55900001525879
InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,20.0,23.4437999725342,6.0,1.10124039649963,0.0,0.0,6.0,-1.04939997196198,0.0,3.0,2.11999988555908,5.0,3.75399994850159
InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,15.0,54.5499992370605,0.0,9.88976669311523,6.0,6.0,2.0,3.14479994773865,6.0,1.0,1.78999996185303,11.0,2.80200004577637
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,27.0,53.7678985595703,2.0,0.283662766218185,0.0,0.0,14.0,0.532599985599518,9.0,5.0,1.46000003814697,13.0,0.953999996185303
InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,23.0,68.782096862793,0.0,0.845848083496094,12.0,12.0,2.0,0.919700026512146,14.0,2.0,2.45000004768372,16.0,0.896000027656555
InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,27.0,43.7625007629395,0.0,0.939542472362518,0.0,0.0,0.0,0.969299972057343,1.0,0.0,2.45000004768372,12.0,2.12700009346008
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,14.0,34.5055999755859,0.0,0.0427248887717724,6.0,6.0,0.0,0.206699997186661,7.0,0.0,2.00999999046326,7.0,0.535000026226044