diff options
Diffstat (limited to 'cv/data/csv/FHM_constitutional.csv')
| -rw-r--r-- | cv/data/csv/FHM_constitutional.csv | 1072 |
1 files changed, 536 insertions, 536 deletions
diff --git a/cv/data/csv/FHM_constitutional.csv b/cv/data/csv/FHM_constitutional.csv index 553fdde..950e9cb 100644 --- a/cv/data/csv/FHM_constitutional.csv +++ b/cv/data/csv/FHM_constitutional.csv @@ -1,536 +1,536 @@ -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 -InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,26.0,49.8727989196777,4.0,0.203581437468529,6.0,6.0,4.0,-0.451200008392334,7.0,3.0,2.45000004768372,11.0,2.52900004386902 -InChI%3D1S%2FC14H18O4%2Fc1-3-17-13%2815%2912%2814%2816%2918-4-2%2910-11-8-6-5-7-9-11%2Fh5-9%2C12H%2C3-4%2C10H2%2C1-2H3,36.0,70.6763000488281,3.0,3.63855624198914,6.0,6.0,12.0,1.90750002861023,6.0,8.0,2.55999994277954,18.0,2.86299991607666 -InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,44.0,60.3731994628906,6.0,2.94053912162781,0.0,0.0,18.0,-1.71480000019073,3.0,13.0,2.55999994277954,17.0,3.34800004959106 -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 -InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,20.0,45.7897987365723,2.0,0.103555239737034,6.0,6.0,4.0,0.321799993515015,10.0,1.0,2.00999999046326,11.0,0.61599999666214 -InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,16.0,25.1109008789062,4.0,0.172474086284637,0.0,0.0,6.0,0.415300011634827,1.0,2.0,1.89999997615814,5.0,1.66400003433228 -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 -InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,14.0,5.45039987564087,0.0,0.256947606801987,6.0,6.0,2.0,-0.506900012493134,10.0,1.0,1.46000003814697,10.0,1.35899996757507 -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 -InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,40.0,47.8146018981934,6.0,6.75272178649902,0.0,0.0,13.0,-2.59859991073608,0.0,10.0,2.67000007629395,12.0,4.80000019073486 -InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,26.0,50.0533981323242,3.0,2.21414399147034,0.0,0.0,12.0,1.48800003528595,6.0,4.0,1.67999994754791,11.0,2.26799988746643 -InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,25.0,32.8647003173828,8.0,1.74187207221985,0.0,0.0,9.0,-1.31980001926422,1.0,5.0,2.23000001907349,8.0,2.71399998664856 -InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,13.0,16.86669921875,0.0,0.499707609415054,0.0,0.0,0.0,-0.706900000572205,0.0,0.0,1.78999996185303,5.0,0.526000022888184 -InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,34.0,57.8796005249023,4.0,0.0317552387714386,0.0,0.0,12.0,0.178200006484985,0.0,9.0,2.33999991416931,11.0,4.42999982833862 -InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,16.0,27.3187999725342,6.0,0.190969005227089,0.0,0.0,8.0,-0.437000006437302,2.0,3.0,1.89999997615814,7.0,0.228000000119209 -InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,13.0,42.9810981750488,0.0,4.56164169311523,0.0,0.0,0.0,2.13579988479614,0.0,0.0,1.24000000953674,8.0,1.71099996566772 -InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,25.0,65.397102355957,0.0,0.400562405586243,12.0,12.0,0.0,0.63289999961853,15.0,2.0,2.45000004768372,16.0,1.5789999961853 -InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,15.0,37.6351013183594,0.0,0.204575285315514,6.0,6.0,2.0,0.452300012111664,9.0,1.0,2.00999999046326,9.0,0.989000022411346 -InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,15.0,45.1693000793457,0.0,0.819024980068207,6.0,6.0,2.0,0.90499997138977,9.0,1.0,1.89999997615814,10.0,1.53100001811981 -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 -InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,17.0,40.3115997314453,0.0,2.13685917854309,6.0,6.0,1.0,1.4617999792099,8.0,1.0,2.23000001907349,9.0,1.45500004291534 -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 -InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,18.0,11.8850002288818,0.0,0.349517434835434,6.0,6.0,3.0,0.591199994087219,10.0,2.0,1.46000003814697,14.0,2.83400011062622 -InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,16.0,,0.0,,6.0,6.0,3.0,,10.0,1.0,1.78999996185303,10.0,1.71000003814697 -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 -InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,19.0,50.75830078125,0.0,1.91739404201508,10.0,11.0,0.0,1.38469994068146,11.0,0.0,2.45000004768372,12.0,1.87699997425079 -InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,10.0,20.8950004577637,4.0,0.603729009628296,0.0,0.0,5.0,0.77700001001358,2.0,1.0,1.78999996185303,4.0,0.675999999046326 -InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,16.0,41.1487998962402,0.0,4.60102510452271,6.0,6.0,3.0,2.14499998092651,8.0,1.0,1.89999997615814,12.0,1.54799997806549 -InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,19.0,11.273699760437,0.0,0.301181435585022,6.0,6.0,2.0,0.548799991607666,12.0,2.0,1.57000005245209,13.0,2.68199992179871 -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 -InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,13.0,41.9936981201172,0.0,2.48913717269897,6.0,6.0,0.0,1.57770001888275,7.0,0.0,1.78999996185303,9.0,1.88900005817413 -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 -InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,19.0,27.7865009307861,4.0,0.0310112107545137,0.0,0.0,6.0,-0.176100000739098,0.0,1.0,1.89999997615814,5.0,0.972000002861023 -InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,42.0,73.9672012329102,4.0,0.0384944416582584,6.0,6.0,7.0,-0.196199998259544,12.0,10.0,2.77999997138977,20.0,3.64599990844727 -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 -InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,21.0,32.2430000305176,3.0,0.486227303743362,0.0,0.0,7.0,0.697300016880035,0.0,3.0,1.67999994754791,6.0,1.69799995422363 -InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,26.0,26.8626003265381,0.0,0.000585640023928136,6.0,6.0,4.0,-0.0241999998688698,15.0,5.0,1.78999996185303,17.0,1.79900002479553 -InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,12.0,36.4945983886719,0.0,0.698060274124146,6.0,6.0,0.0,0.835500001907349,7.0,0.0,1.67999994754791,8.0,1.0 -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 -InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,17.0,57.5004005432129,0.0,5.18973970413208,6.0,6.0,0.0,2.27810001373291,7.0,0.0,1.78999996185303,12.0,1.77900004386902 -InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,14.0,53.3703994750977,0.0,2.82744216918945,6.0,6.0,0.0,1.68149995803833,7.0,0.0,1.57000005245209,11.0,2.63199996948242 -InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1,29.0,,0.0,,10.0,11.0,3.0,,17.0,2.0,1.46000003814697,18.0, -InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,28.0,44.1259002685547,0.0,2.4922935962677,0.0,0.0,0.0,-1.5786999464035,0.0,0.0,2.45000004768372,13.0,2.31200003623962 -InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,52.0,90.3136978149414,3.0,1.89695525169373,0.0,0.0,3.0,1.37730002403259,4.0,2.0,3.44000005722046,24.0,6.11299991607666 -InChI%3D1S%2FC15H12O%2Fc1-2-15%2816%2C13-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh1%2C3-12%2C16H,28.0,72.1032028198242,3.0,5.93068599700928,12.0,12.0,4.0,2.43530011177063,6.0,2.0,3.0,17.0,2.07500004768372 -InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,12.0,33.2155990600586,0.0,1.54306089878082,6.0,6.0,0.0,1.2422000169754,7.0,0.0,1.67999994754791,8.0,0.824000000953674 -InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,40.0,81.5680999755859,2.0,4.06869220733643,6.0,6.0,9.0,2.0171000957489,11.0,7.0,2.00999999046326,19.0,3.07500004768372 -InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,18.0,39.5197982788086,0.0,5.27253437042236,6.0,6.0,0.0,2.29620003700256,6.0,0.0,2.33999991416931,8.0,2.8659999370575 -InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,13.0,32.4600982666016,0.0,0.448096364736557,6.0,6.0,2.0,-0.669399976730347,8.0,1.0,1.89999997615814,8.0,-0.426999986171722 -InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,28.0,33.975399017334,8.0,4.56976127624512,0.0,0.0,9.0,-2.13770008087158,0.0,5.0,2.23000001907349,8.0,2.95099997520447 -InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,52.0,90.2817993164062,3.0,4.61562252044678,0.0,0.0,3.0,2.14840006828308,4.0,1.0,3.44000005722046,24.0,5.77600002288818 -InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,30.0,37.6071014404297,6.0,3.18051552772522,0.0,0.0,6.0,-1.78340005874634,3.0,5.0,2.33999991416931,12.0,3.31299996376038 -InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,28.0,57.7896003723145,2.0,10.731520652771,6.0,6.0,3.0,3.27589988708496,8.0,2.0,2.77999997138977,12.0,4.70900011062622 -InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,28.0,58.2363014221191,2.0,1.65688383579254,6.0,6.0,5.0,1.28719997406006,9.0,4.0,2.45000004768372,13.0,1.80999994277954 -InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,14.0,52.6082000732422,0.0,2.5115909576416,6.0,6.0,2.0,1.58480000495911,9.0,0.0,1.78999996185303,11.0,1.88199996948242 -InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,17.0,39.2047996520996,0.0,0.116758890450001,6.0,6.0,2.0,0.341699987649918,8.0,1.0,2.00999999046326,9.0,0.975000023841858 -InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,29.0,62.6654014587402,0.0,0.00559504004195333,6.0,6.0,2.0,0.0747999995946884,10.0,2.0,2.00999999046326,16.0,0.861000001430511 -InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H,35.0,97.8239974975586,0.0,3.65039229393005,18.0,18.0,2.0,1.91059994697571,20.0,3.0,3.22000002861023,22.0,1.97699999809265 -InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,19.0,32.6875991821289,0.0,0.00822648964822292,0.0,0.0,0.0,-0.0907000005245209,4.0,0.0,1.57000005245209,9.0,1.33200001716614 -InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,28.0,57.1595001220703,2.0,0.00913935992866755,6.0,6.0,7.0,0.095600001513958,7.0,5.0,2.23000001907349,13.0,0.14300000667572 -InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,21.0,30.2702007293701,2.0,0.110955610871315,0.0,0.0,2.0,-0.333099991083145,2.0,0.0,2.23000001907349,9.0,1.35000002384186 -InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,29.0,59.494701385498,0.0,0.737193942070007,6.0,6.0,0.0,0.85860002040863,6.0,2.0,2.45000004768372,14.0,0.559000015258789 -InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,17.0,45.1990013122559,0.0,1.05472898483276,6.0,6.0,2.0,1.02699995040894,13.0,2.0,1.35000002384186,13.0,0.903999984264374 -InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,17.0,43.5037994384766,0.0,1.04407525062561,6.0,6.0,0.0,1.02180004119873,7.0,0.0,2.00999999046326,9.0,1.29299998283386 -InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,8.0,16.3659992218018,3.0,0.166790559887886,0.0,0.0,4.0,0.408399999141693,4.0,1.0,1.67999994754791,3.0,0.293000012636185 -InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,15.0,5.45039987564087,0.0,0.256947606801987,6.0,6.0,2.0,-0.506900012493134,10.0,1.0,1.67999994754791,10.0,1.72000002861023 -InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H,29.0,73.7113037109375,0.0,2.35714602470398,12.0,12.0,0.0,1.5353000164032,9.0,1.0,2.89000010490417,19.0,1.87699997425079 -InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,29.0,44.032600402832,0.0,1.71845877170563,0.0,0.0,0.0,1.31089997291565,0.0,0.0,2.45000004768372,12.0,2.59500002861023 -InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%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%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,53.0,49.9654006958008,3.0,4.12496089935303,12.0,12.0,5.0,-2.03099989891052,6.0,4.0,2.67000007629395,24.0,5.40000009536743 -InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,20.0,28.360200881958,7.0,0.311922252178192,0.0,0.0,8.0,-0.558499991893768,2.0,3.0,2.11999988555908,7.0,1.79100000858307 -InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,14.0,31.8628005981445,0.0,0.117580406367779,6.0,6.0,0.0,-0.342900007963181,6.0,0.0,2.00999999046326,7.0,0.140000000596046 -InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,17.0,30.7087001800537,6.0,1.34536802768707,0.0,0.0,7.0,1.15989995002747,2.0,3.0,2.00999999046326,6.0,1.20299994945526 -InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1,31.0,44.9238014221191,3.0,0.430729687213898,0.0,0.0,3.0,0.656300008296967,0.0,1.0,2.45000004768372,11.0,3.21099996566772 -InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,27.0,70.1010971069336,0.0,2.30948805809021,12.0,12.0,3.0,1.519700050354,16.0,2.0,2.55999994277954,17.0,1.89600002765656 -InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,23.0,61.2478981018066,0.0,0.218088999390602,12.0,12.0,2.0,0.467000007629395,14.0,2.0,2.55999994277954,15.0,0.776000022888184 -InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,17.0,8.38790035247803,0.0,0.354501157999039,6.0,6.0,2.0,0.595399975776672,9.0,1.0,1.89999997615814,10.0,3.21700000762939 -InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,17.0,28.6380996704102,2.0,0.349990546703339,0.0,0.0,7.0,0.591600000858307,3.0,3.0,1.57000005245209,6.0,0.570999979972839 -InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,15.0,44.2002983093262,0.0,0.171810254454613,6.0,6.0,2.0,0.414499998092651,9.0,0.0,1.89999997615814,10.0,0.541999995708466 -InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,20.0,31.2166004180908,2.0,0.907065749168396,0.0,0.0,8.0,0.952400028705597,3.0,2.0,1.89999997615814,7.0,1.54100000858307 -InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,21.0,59.7458992004395,0.0,1.87115037441254,13.0,15.0,0.0,1.36790001392365,13.0,0.0,2.67000007629395,15.0,1.91700005531311 -InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,34.0,60.6614990234375,4.0,2.48629832267761,0.0,0.0,5.0,1.57679998874664,6.0,2.0,2.77999997138977,14.0,3.65000009536743 -InChI%3D1S%2FC18H15O4P%2Fc19-23%2820-16-10-4-1-5-11-16%2C21-17-12-6-2-7-13-17%2922-18-14-8-3-9-15-18%2Fh1-15H,38.0,101.859199523926,0.0,7.67899513244629,18.0,18.0,5.0,2.77110004425049,23.0,6.0,2.89000010490417,25.0,3.05100011825562 -InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29,28.0,55.0839004516602,3.0,3.73880887031555,6.0,6.0,4.0,1.93359994888306,9.0,2.0,2.45000004768372,13.0,2.02600002288818 -InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,33.0,36.4682998657227,10.0,7.29756212234497,0.0,0.0,11.0,-2.7014000415802,0.0,8.0,2.45000004768372,10.0,4.2649998664856 -InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,23.0,48.5247993469238,0.0,0.726926743984222,6.0,6.0,2.0,0.85259997844696,8.0,2.0,2.23000001907349,11.0,1.47699999809265 -InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3,37.0,65.877197265625,6.0,1.37639820575714,6.0,6.0,7.0,-1.17320001125336,10.0,8.0,2.67000007629395,17.0,3.39800000190735 -InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,9.0,28.215799331665,2.0,1.53636026382446,0.0,0.0,6.0,1.23950004577637,0.0,1.0,1.24000000953674,5.0,1.33700001239777 -InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,6.0,,0.0,,0.0,0.0,3.0,,3.0,0.0,1.01999998092651,2.0,-1.67900002002716 -InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,20.0,13.8382997512817,0.0,0.0078322496265173,6.0,6.0,2.0,0.0885000005364418,13.0,2.0,1.46000003814697,14.0,2.57699990272522 -InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,19.0,26.7140998840332,0.0,1.03286564350128,0.0,0.0,2.0,-1.01629996299744,3.0,0.0,1.89999997615814,8.0,1.16299998760223 -InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,28.0,32.3026008605957,8.0,5.83222484588623,0.0,0.0,9.0,-2.41499996185303,0.0,6.0,2.23000001907349,8.0,3.05999994277954 -InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,15.0,35.2378005981445,0.0,3.42176008224487,6.0,6.0,0.0,1.84979999065399,6.0,0.0,2.23000001907349,7.0,2.47399997711182 -InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,20.0,45.7897987365723,2.0,0.103555239737034,6.0,6.0,4.0,0.321799993515015,10.0,1.0,2.00999999046326,11.0,0.61599999666214 -InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,8.0,25.7096996307373,2.0,3.8239803314209,0.0,0.0,5.0,1.95550000667572,0.0,1.0,1.35000002384186,4.0,2.15799999237061 -InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,23.0,47.7383995056152,2.0,1.32641291618347,6.0,6.0,4.0,1.15170001983643,6.0,3.0,2.33999991416931,10.0,1.33899998664856 -InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,33.0,40.3105010986328,5.0,3.08458971977234,0.0,0.0,11.0,-1.75629997253418,0.0,8.0,2.45000004768372,10.0,3.85800004005432 -InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,11.0,21.3423004150391,4.0,0.614185690879822,0.0,0.0,5.0,0.783699989318848,2.0,0.0,1.78999996185303,4.0,0.368000000715256 -InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,26.0,63.7247009277344,0.0,3.01439046859741,10.0,11.0,5.0,1.73619997501373,14.0,2.0,2.45000004768372,16.0,2.29200005531311 -InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,34.0,41.5994987487793,11.0,4.76898241043091,0.0,0.0,12.0,-2.18379998207092,1.0,8.0,2.55999994277954,11.0,4.4210000038147 -InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,12.0,35.6720008850098,0.0,3.14033842086792,6.0,6.0,0.0,1.77209997177124,6.0,0.0,2.00999999046326,7.0,1.60399997234344 -InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,11.0,19.6254005432129,4.0,0.0933302491903305,0.0,0.0,5.0,0.305500000715256,2.0,0.0,1.78999996185303,4.0,0.294999986886978 -InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%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%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,25.0,61.5298004150391,2.0,0.401702433824539,6.0,6.0,4.0,0.633800029754639,10.0,4.0,2.11999988555908,14.0,1.66600000858307 -InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,17.0,40.8736000061035,0.0,1.6741771697998,6.0,6.0,2.0,1.29390001296997,13.0,2.0,1.35000002384186,13.0,1.12300002574921 -InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,14.0,48.6542015075684,0.0,1.72344386577606,6.0,6.0,0.0,1.3128000497818,7.0,0.0,1.67999994754791,10.0,2.0550000667572 -InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,19.0,34.2309989929199,2.0,7.53941774368286,0.0,0.0,3.0,-2.74580001831055,6.0,1.0,2.00999999046326,9.0,0.787999987602234 -InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3,35.0,83.4536972045898,2.0,2.54945087432861,6.0,6.0,9.0,1.59669995307922,13.0,7.0,1.89999997615814,18.0,1.81099998950958 -InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,21.0,33.0928993225098,0.0,0.78872162103653,0.0,0.0,0.0,-0.888100028038025,5.0,0.0,1.57000005245209,9.0,1.12999999523163 -InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,17.0,32.8685989379883,0.0,0.0144480401650071,0.0,0.0,0.0,0.120200000703335,3.0,0.0,1.67999994754791,8.0,1.33299994468689 -InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,30.0,33.5567016601562,9.0,5.82449960708618,0.0,0.0,10.0,-2.41339993476868,0.0,7.0,2.33999991416931,9.0,3.69600009918213 -InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,24.0,39.128101348877,4.0,0.0730620920658112,0.0,0.0,9.0,0.270300000905991,1.0,3.0,2.00999999046326,8.0,0.160999998450279 -InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,32.0,40.8348999023438,2.0,0.595675230026245,0.0,0.0,5.0,-0.771799981594086,0.0,3.0,2.45000004768372,11.0,2.73699998855591 -InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,17.0,39.8465003967285,0.0,0.764050781726837,6.0,6.0,0.0,0.874100029468536,7.0,0.0,2.23000001907349,10.0,1.067999958992 -InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,17.0,25.2385997772217,3.0,0.0938196927309036,0.0,0.0,7.0,-0.306300014257431,3.0,3.0,1.78999996185303,6.0,1.02199995517731 -InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,22.0,42.6319999694824,3.0,0.534361004829407,0.0,0.0,8.0,0.731000006198883,0.0,5.0,1.89999997615814,7.0,2.99799990653992 -InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,13.0,46.7098999023438,0.0,3.78847289085388,6.0,6.0,0.0,1.94640004634857,7.0,0.0,1.67999994754791,10.0,2.46600008010864 -InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,31.0,43.4654998779297,3.0,0.438376396894455,0.0,0.0,10.0,-0.66210001707077,0.0,6.0,2.33999991416931,9.0,2.40599989891052 -InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,28.0,48.9063987731934,0.0,0.758466839790344,0.0,0.0,0.0,-0.870899975299835,6.0,0.0,1.67999994754791,15.0,-1.36300003528595 -InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,18.0,,0.0,,0.0,0.0,5.0,,0.0,0.0,1.67999994754791,4.0,0.38400000333786 -InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,23.0,48.7392997741699,0.0,2.06554388999939,6.0,6.0,4.0,1.4371999502182,6.0,2.0,2.33999991416931,10.0,1.15499997138977 -InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,21.0,31.9680995941162,0.0,0.00988036021590233,0.0,0.0,0.0,-0.0993999987840652,0.0,0.0,1.89999997615814,8.0,0.940999984741211 -InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,26.0,62.0632019042969,2.0,0.687572658061981,12.0,12.0,2.0,-0.829200029373169,6.0,3.0,2.55999994277954,15.0,0.151999995112419 -InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,19.0,35.5802993774414,3.0,3.17516756057739,0.0,0.0,9.0,1.78190004825592,5.0,4.0,2.00999999046326,8.0,1.3289999961853 -InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1,44.0,63.4715995788574,3.0,0.812521934509277,6.0,6.0,3.0,0.901400029659271,17.0,2.0,3.44000005722046,24.0,7.94600009918213 -InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,19.0,30.7434997558594,0.0,0.0668222531676292,0.0,0.0,0.0,-0.258500009775162,0.0,0.0,1.78999996185303,7.0,-0.532999992370605 -InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,10.0,17.423999786377,3.0,0.0669774413108826,0.0,0.0,4.0,0.258799999952316,2.0,1.0,1.67999994754791,3.0,0.11599999666214 -InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,12.0,32.6370010375977,0.0,0.101187609136105,6.0,6.0,2.0,-0.31810000538826,8.0,0.0,1.89999997615814,8.0,-0.400000005960464 -InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,14.0,36.029598236084,0.0,1.03103721141815,6.0,6.0,2.0,1.01540005207062,8.0,1.0,2.11999988555908,8.0,1.06299996376038 -InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,31.0,56.019401550293,4.0,0.0901800915598869,0.0,0.0,4.0,-0.300300002098083,3.0,2.0,1.89999997615814,14.0,1.00399994850159 -InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,19.0,29.5874004364014,5.0,0.125174432992935,0.0,0.0,7.0,0.353799998760223,1.0,2.0,2.00999999046326,6.0,1.51499998569489 -InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,19.0,39.9272994995117,0.0,0.269568651914597,6.0,6.0,3.0,-0.519200026988983,7.0,1.0,2.00999999046326,9.0,0.493000000715256 -InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,26.0,73.0833969116211,0.0,1.75244641304016,12.0,12.0,1.0,1.32379996776581,15.0,2.0,2.55999994277954,17.0,1.72500002384186 -InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,17.0,40.5060997009277,2.0,0.90992522239685,6.0,6.0,3.0,0.95389997959137,8.0,1.0,2.23000001907349,9.0,1.24399995803833 -InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,27.0,40.6617012023926,4.0,0.189747363328934,0.0,0.0,9.0,-0.435600012540817,0.0,6.0,2.23000001907349,8.0,3.88100004196167 -InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1,29.0,44.2816009521484,0.0,0.889626264572144,0.0,0.0,0.0,0.94319999217987,0.0,0.0,2.45000004768372,12.0,2.73399996757507 -InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,19.0,28.9101009368896,5.0,0.0147136896848679,0.0,0.0,7.0,0.121299996972084,1.0,3.0,2.00999999046326,6.0,2.01799988746643 -InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,27.0,34.4873008728027,4.0,1.39310812950134,0.0,0.0,9.0,-1.18029999732971,0.0,6.0,2.23000001907349,8.0,2.72000002861023 -InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,20.0,44.855598449707,0.0,0.393881767988205,6.0,6.0,2.0,0.627600014209747,10.0,2.0,2.00999999046326,11.0,1.2059999704361 -InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,30.0,59.443000793457,2.0,1.77369129657745,6.0,6.0,6.0,1.33179998397827,7.0,4.0,2.45000004768372,13.0,1.66700005531311 -InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,8.0,26.2173004150391,2.0,4.11805868148804,0.0,0.0,5.0,2.02929997444153,0.0,0.0,1.35000002384186,4.0,2.46900010108948 -InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,24.0,63.7915992736816,0.0,1.43041598796844,12.0,12.0,0.0,1.19599997997284,14.0,2.0,2.55999994277954,15.0,1.87100005149841 -InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,17.0,23.17919921875,0.0,1.11978721618652,0.0,0.0,0.0,-1.05820000171661,2.0,0.0,2.00999999046326,7.0,0.9200000166893 -InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,20.0,30.8563995361328,6.0,0.0401200912892818,0.0,0.0,7.0,-0.200299993157387,0.0,4.0,2.00999999046326,6.0,3.80100011825562 -InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,22.0,34.0391998291016,6.0,0.37136834859848,0.0,0.0,8.0,0.609399974346161,1.0,3.0,2.11999988555908,7.0,2.08400011062622 -InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,30.0,45.8223991394043,5.0,0.0497736111283302,0.0,0.0,11.0,0.223100006580353,1.0,6.0,2.23000001907349,10.0,1.07200002670288 -InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,38.0,61.5191993713379,8.0,2.57025027275085,6.0,6.0,8.0,-1.60319995880127,7.0,7.0,2.89000010490417,15.0,4.80499982833862 -InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%2B%3B%2Fm00.%2Fs1,101.0,148.869995117188,0.0,4.95507621765137,12.0,12.0,5.0,-2.2260000705719,9.0,0.0,4.65000009536743,66.0,1.69799995422363 -InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,26.0,55.9600982666016,0.0,0.23078416287899,6.0,6.0,2.0,-0.480399996042252,11.0,4.0,2.11999988555908,14.0,1.14999997615814 -InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,29.0,41.1623001098633,10.0,1.40327715873718,0.0,0.0,11.0,-1.1845999956131,2.0,5.0,2.45000004768372,10.0,3.67700004577637 -InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,30.0,61.0800018310547,2.0,2.35745310783386,6.0,6.0,5.0,1.53540003299713,12.0,6.0,2.33999991416931,16.0,1.79200005531311 -InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,15.0,35.3656005859375,0.0,3.09619212150574,6.0,6.0,0.0,1.75960004329681,6.0,0.0,2.11999988555908,8.0,1.32400000095367 -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 -InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,21.0,48.0999984741211,4.0,2.77888894081116,6.0,6.0,5.0,1.66700005531311,6.0,1.0,2.45000004768372,11.0,1.24000000953674 -InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,38.0,54.5499992370605,4.0,1.29686546325684,0.0,0.0,16.0,-1.13880002498627,3.0,11.0,2.33999991416931,15.0,2.63199996948242 -InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,25.0,67.2599029541016,0.0,1.87991523742676,12.0,12.0,2.0,1.37109994888306,15.0,3.0,2.67000007629395,16.0,1.56599998474121 -InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,29.0,35.1367988586426,9.0,3.54079484939575,0.0,0.0,11.0,-1.88170003890991,3.0,7.0,2.23000001907349,10.0,3.58699989318848 -InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,19.0,30.0331993103027,0.0,0.648186028003693,0.0,0.0,0.0,-0.80510002374649,0.0,0.0,1.78999996185303,7.0,-0.312000006437302 -InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,17.0,39.2047996520996,0.0,0.116758890450001,6.0,6.0,2.0,0.341699987649918,8.0,1.0,2.00999999046326,9.0,0.975000023841858 -InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,26.0,69.3609008789062,0.0,1.46289026737213,12.0,12.0,3.0,1.20949995517731,15.0,3.0,2.67000007629395,16.0,1.40799999237061 -InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,22.0,35.3549003601074,2.0,0.282598555088043,0.0,0.0,3.0,-0.531599998474121,0.0,2.0,1.78999996185303,9.0,-1.0460000038147 -InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,16.0,23.2810001373291,2.0,0.0812250003218651,0.0,0.0,5.0,0.284999996423721,0.0,2.0,1.78999996185303,4.0,0.670000016689301 -InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,12.0,22.1889991760254,3.0,0.0879122465848923,0.0,0.0,5.0,0.296499997377396,0.0,1.0,1.57000005245209,4.0,0.726000010967255 -InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,26.0,59.8922004699707,3.0,1.31675624847412,6.0,6.0,4.0,1.14750003814697,11.0,3.0,2.45000004768372,13.0,1.44700002670288 -InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,27.0,34.1161003112793,9.0,2.58309173583984,0.0,0.0,10.0,-1.60720002651215,1.0,6.0,2.33999991416931,9.0,3.69799995422363 -InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,18.0,29.6734008789062,0.0,0.055601641535759,0.0,0.0,0.0,0.235799998044968,0.0,0.0,1.89999997615814,8.0,2.71000003814697 -InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,20.0,45.7897987365723,2.0,0.103555239737034,6.0,6.0,4.0,0.321799993515015,10.0,1.0,2.00999999046326,11.0,0.61599999666214 -InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,17.0,29.3903999328613,5.0,0.419644832611084,0.0,0.0,7.0,0.647800028324127,0.0,4.0,1.78999996185303,6.0,2.81399989128113 -InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,12.0,29.4885005950928,4.0,4.65394306182861,0.0,0.0,6.0,2.15729999542236,2.0,2.0,1.67999994754791,5.0,2.02500009536743 -InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,12.0,33.0279006958008,0.0,0.00159201002679765,6.0,6.0,0.0,0.0399000011384487,7.0,0.0,1.67999994754791,8.0,0.455000013113022 -InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,11.0,19.4927997589111,4.0,0.326955229043961,0.0,0.0,5.0,0.571799993515015,2.0,1.0,1.78999996185303,4.0,-0.0729999989271164 -InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,14.0,36.7667007446289,0.0,1.50822961330414,6.0,6.0,0.0,1.22809994220734,6.0,0.0,1.89999997615814,8.0,1.08599996566772 -InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,17.0,46.8578987121582,0.0,1.1835263967514,10.0,11.0,0.0,1.08790004253387,10.0,0.0,2.33999991416931,11.0,0.874000012874603 -InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,25.0,50.4679985046387,3.0,4.84396076202393,6.0,6.0,4.0,2.20090007781982,7.0,1.0,2.45000004768372,11.0,2.71799993515015 -InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,21.0,32.7500991821289,2.0,0.0197683591395617,0.0,0.0,9.0,0.140599995851517,3.0,5.0,1.78999996185303,8.0,0.474000006914139 -InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,18.0,41.7619018554688,0.0,0.00497025018557906,6.0,6.0,3.0,-0.0705000013113022,10.0,1.0,1.89999997615814,10.0,0.902999997138977 -InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,32.0,63.6052017211914,2.0,2.23084092140198,6.0,6.0,9.0,1.49360001087189,6.0,6.0,2.23000001907349,15.0,1.45899999141693 -InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,25.0,48.0792007446289,3.0,0.432963997125626,0.0,0.0,13.0,0.657999992370605,6.0,5.0,1.35000002384186,12.0,0.270999997854233 -InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,20.0,9.5034999847412,2.0,6.57050704956055,0.0,6.0,4.0,-2.56329989433289,3.0,2.0,1.78999996185303,10.0,0.781000018119812 -InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,11.0,23.5671997070312,3.0,1.4976863861084,0.0,0.0,5.0,1.22379994392395,0.0,2.0,1.57000005245209,4.0,2.09800004959106 -InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,15.0,5.45039987564087,0.0,0.256947606801987,6.0,6.0,2.0,-0.506900012493134,10.0,1.0,1.67999994754791,10.0,2.57800006866455 -InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,22.0,29.9531002044678,7.0,1.06461119651794,0.0,0.0,8.0,-1.03180003166199,1.0,4.0,2.11999988555908,7.0,2.14499998092651 -InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%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%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,15.0,18.9986991882324,4.0,0.947507560253143,0.0,0.0,5.0,-0.973399996757507,0.0,2.0,1.78999996185303,4.0,0.851000010967255 -InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,16.0,39.2406005859375,0.0,0.0122766401618719,6.0,6.0,2.0,-0.110799998044968,10.0,1.0,1.89999997615814,10.0,0.697000026702881 -InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,16.0,26.2418003082275,5.0,0.00839055981487036,0.0,0.0,6.0,-0.0916000008583069,1.0,2.0,1.89999997615814,5.0,0.690999984741211 -InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,29.0,42.7302017211914,2.0,0.133809641003609,0.0,0.0,7.0,-0.365799993276596,4.0,4.0,2.00999999046326,13.0,2.95799994468689 -InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,14.0,36.157398223877,0.0,0.855995059013367,6.0,6.0,2.0,0.92519998550415,8.0,1.0,2.00999999046326,9.0,0.757000029087067 -InChI%3D1S%2FC16H27N%2Fc1-2-3-4-5-6-7-8-9-10-15-11-13-16%2817%2914-12-15%2Fh11-14H%2C2-10%2C17H2%2C1H3,44.0,67.342399597168,10.0,4.7489128112793,6.0,6.0,10.0,-2.17919993400574,7.0,9.0,3.10999989509583,17.0,5.94299983978271 -InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,21.0,35.9161987304688,3.0,1.24322497844696,0.0,0.0,9.0,1.11500000953674,5.0,3.0,2.00999999046326,8.0,1.59700000286102 -InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,18.0,39.5197982788086,0.0,5.27253437042236,6.0,6.0,0.0,2.29620003700256,6.0,0.0,2.33999991416931,8.0,2.8659999370575 -InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,21.0,48.4429016113281,3.0,1.57577812671661,6.0,6.0,4.0,1.25530004501343,7.0,3.0,2.33999991416931,10.0,1.61300003528595 -InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,30.0,61.6697998046875,0.0,0.413577616214752,6.0,6.0,5.0,0.643100023269653,11.0,4.0,2.23000001907349,15.0,2.27300000190735 -InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,28.0,35.7762985229492,9.0,2.58502078056335,0.0,0.0,10.0,-1.60780000686646,1.0,6.0,2.33999991416931,9.0,3.28299999237061 -InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,17.0,39.4080009460449,0.0,0.300632894039154,6.0,6.0,2.0,0.54830002784729,7.0,1.0,2.00999999046326,9.0,0.902999997138977 -InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,27.0,30.6450996398926,8.0,4.51732492446899,0.0,0.0,9.0,-2.12540006637573,0.0,6.0,2.23000001907349,8.0,3.12700009346008 -InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,16.0,41.1487998962402,0.0,4.60102510452271,6.0,6.0,3.0,2.14499998092651,8.0,1.0,1.89999997615814,12.0,1.75899994373322 -InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,24.0,49.2165985107422,2.0,2.64387607574463,6.0,6.0,2.0,1.62600004673004,6.0,2.0,2.55999994277954,10.0,3.79399991035461 -InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,12.0,45.1044006347656,0.0,6.2975902557373,6.0,6.0,0.0,2.50950002670288,6.0,0.0,1.78999996185303,9.0,2.54699993133545 -InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,26.0,53.1624984741211,2.0,2.80629515647888,6.0,6.0,5.0,1.67519998550415,7.0,3.0,2.45000004768372,11.0,2.40700006484985 -InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,17.0,39.280200958252,0.0,0.407682240009308,6.0,6.0,2.0,0.638499975204468,7.0,1.0,2.11999988555908,8.0,0.998000025749207 -InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,15.0,26.0900001525879,5.0,0.223728999495506,0.0,0.0,7.0,-0.47299998998642,1.0,2.0,1.78999996185303,6.0,0.231000006198883 -InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,16.0,7.10790014266968,0.0,0.634412229061127,6.0,6.0,2.0,-0.796500027179718,10.0,1.0,1.67999994754791,10.0,1.65299999713898 -InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,22.0,26.4794006347656,6.0,3.38192105293274,0.0,0.0,7.0,-1.83899998664856,0.0,4.0,2.00999999046326,6.0,1.92200005054474 -InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,52.0,89.8181991577148,2.0,3.8734176158905,0.0,0.0,2.0,1.96809995174408,3.0,2.0,3.44000005722046,24.0,6.31599998474121 -InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,14.0,53.0316009521484,0.0,3.06950402259827,6.0,6.0,0.0,1.75199997425079,8.0,0.0,1.46000003814697,12.0,3.39100003242493 -InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,37.0,,2.0,,6.0,6.0,8.0,,6.0,5.0,2.67000007629395,14.0,4.56099987030029 -InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,17.0,29.6931991577148,0.0,0.184212639927864,0.0,0.0,0.0,0.429199993610382,2.0,0.0,2.23000001907349,8.0,2.99699997901917 -InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,21.0,34.8385009765625,3.0,0.0197121594101191,0.0,0.0,7.0,0.140400007367134,0.0,4.0,2.00999999046326,6.0,2.74300003051758 -InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,11.0,17.4127998352051,0.0,0.000445209996541962,0.0,0.0,5.0,0.0210999995470047,3.0,1.0,1.57000005245209,4.0,0.24099999666214 -InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%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%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 -InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,28.0,55.3855018615723,4.0,2.75427222251892,6.0,6.0,6.0,1.65960001945496,6.0,3.0,2.55999994277954,12.0,2.61899995803833 -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
\ No newline at end of file +SMILES,ALogp2,AMR,nAtomLAC,nAtomLC,nAtomP,nAtom,naAromAtom,nAromBond,ALogP,nRotB,nB,XLogP,MLogP +InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,0.924097716808319,60.601001739502,3.0,3.0,7.0,32.0,6.0,6.0,0.961300015449524,2.0,13.0,2.83299994468689,2.67000007629395 +InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,3.7939248085022,49.1528015136719,0.0,0.0,10.0,18.0,10.0,11.0,1.94780004024506,0.0,11.0,3.22399997711182,2.55999994277954 +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,16.7772159576416,94.7104034423828,2.0,6.0,6.0,29.0,12.0,12.0,4.09600019454956,3.0,21.0,3.36500000953674,2.33999991416931 +InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.602641701698303,36.6795997619629,8.0,9.0,0.0,26.0,0.0,0.0,-0.776300013065338,6.0,8.0,4.93900012969971,2.23000001907349 +InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,0.489020496606827,11.7442998886108,0.0,2.0,12.0,17.0,6.0,6.0,-0.699299991130829,2.0,12.0,1.37100005149841,1.67999994754791 +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%29,0.00708964001387358,64.2021026611328,2.0,2.0,8.0,29.0,6.0,6.0,0.0842000022530556,2.0,18.0,2.11100006103516,2.23000001907349 +InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,2.80026745796204,46.2430000305176,3.0,3.0,7.0,20.0,6.0,6.0,1.67340004444122,2.0,10.0,1.98300004005432,2.33999991416931 +InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,0.0416568107903004,48.5723991394043,2.0,3.0,10.0,22.0,6.0,6.0,0.204099997878075,3.0,12.0,1.01199996471405,2.11999988555908 +InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,3.80523037910461,20.5205001831055,0.0,0.0,0.0,19.0,0.0,0.0,-1.95070004463196,0.0,7.0,1.3289999961853,2.00999999046326 +InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,1.91573286056519,40.7458000183105,0.0,2.0,8.0,14.0,6.0,6.0,1.38409996032715,1.0,9.0,1.00699996948242,2.00999999046326 +InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,9.5753116607666,76.1539993286133,0.0,2.0,6.0,24.0,12.0,12.0,3.09439992904663,3.0,15.0,2.39199995994568,2.55999994277954 +InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.0272250007838011,31.6683006286621,0.0,0.0,6.0,14.0,6.0,6.0,0.165000006556511,0.0,7.0,0.140000000596046,2.00999999046326 +InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,,,0.0,0.0,0.0,17.0,0.0,6.0,,0.0,8.0,2.8989999294281,1.78999996185303 +InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,0.133517161011696,43.8916015625,2.0,4.0,7.0,20.0,6.0,6.0,0.365399986505508,3.0,10.0,0.558000028133392,2.11999988555908 +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%2C1-3H3,4.12374258041382,93.4414978027344,4.0,26.0,5.0,65.0,0.0,0.0,-2.03069996833801,21.0,25.0,2.78999996185303,2.55999994277954 +InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.000331240007653832,49.3166007995605,0.0,2.0,10.0,22.0,6.0,6.0,0.0182000007480383,3.0,12.0,0.910000026226044,2.11999988555908 +InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,11.4000768661499,41.8779983520508,2.0,8.0,0.0,8.0,0.0,0.0,3.37639999389648,1.0,7.0,3.88199996948242,1.01999998092651 +InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,1.5109326839447,26.5454998016357,4.0,10.0,0.0,18.0,0.0,0.0,1.22920000553131,2.0,9.0,2.16799998283386,1.46000003814697 +InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,16.0632629394531,72.6567001342773,0.0,3.0,7.0,40.0,6.0,6.0,4.00790023803711,2.0,16.0,4.46000003814697,3.0 +InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.076839841902256,34.1668014526367,0.0,0.0,8.0,14.0,6.0,6.0,0.277200013399124,0.0,8.0,1.08299994468689,1.89999997615814 +InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,3.47300505638123,47.6445007324219,0.0,3.0,9.0,16.0,6.0,6.0,1.86360001564026,1.0,11.0,1.90900003910065,1.78999996185303 +InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,0.00835395976901054,94.743797302246,0.0,0.0,9.0,41.0,12.0,12.0,0.091399997472763,2.0,28.0,-0.104000002145767,2.89000010490417 +InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.3331598341465,16.37619972229,2.0,4.0,2.0,6.0,0.0,0.0,0.577199995517731,0.0,3.0,0.26800000667572,1.46000003814697 +InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,0.0412496104836464,40.9314994812012,0.0,3.0,12.0,17.0,6.0,6.0,-0.203099995851517,2.0,12.0,-0.569000005722046,1.67999994754791 +InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,3.43175625801086,61.0769004821777,0.0,0.0,13.0,23.0,12.0,12.0,1.85249996185303,1.0,14.0,2.57100009918213,2.67000007629395 +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%2C1-5H3,1.43400621414185,70.8125,2.0,18.0,0.0,47.0,0.0,0.0,1.19749999046326,12.0,17.0,1.34300005435944,2.33999991416931 +InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,1.93961334228516,49.0773010253906,3.0,3.0,8.0,23.0,6.0,6.0,1.39269995689392,2.0,11.0,2.42300009727478,2.45000004768372 +InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,8.10000017281709e-07,32.9935989379883,5.0,8.0,1.0,22.0,0.0,0.0,-0.000899999984540045,3.0,7.0,2.52600002288818,2.11999988555908 +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%29,1.90743720531464,73.2116012573242,8.0,9.0,10.0,44.0,6.0,6.0,-1.3811000585556,9.0,19.0,4.56300020217896,2.89000010490417 +InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.141150489449501,25.0331993103027,4.0,5.0,0.0,14.0,0.0,0.0,0.375699996948242,2.0,4.0,2.66300010681152,1.78999996185303 +InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.335704356431961,38.6211013793945,6.0,11.0,5.0,27.0,0.0,0.0,-0.57940000295639,7.0,10.0,3.02099990844727,2.23000001907349 +InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,0.00121103995479643,50.8577003479004,3.0,4.0,0.0,34.0,0.0,0.0,-0.0348000004887581,1.0,12.0,1.442999958992,2.33999991416931 +InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,2.4922935962677,62.4416999816895,0.0,0.0,13.0,23.0,12.0,12.0,1.5786999464035,2.0,16.0,1.97300004959106,2.45000004768372 +InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.465533286333084,22.5650005340576,5.0,6.0,1.0,16.0,0.0,0.0,-0.682299971580505,3.0,5.0,1.72500002384186,1.89999997615814 +InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.357484400272369,18.7175006866455,2.0,3.0,11.0,23.0,6.0,6.0,-0.597899973392487,3.0,13.0,2.49000000953674,1.78999996185303 +InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0660490021109581,48.0512008666992,6.0,10.0,0.0,28.0,0.0,0.0,0.256999999284744,7.0,9.0,3.71399998664856,2.11999988555908 +InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.440497696399689,22.1215991973877,3.0,4.0,0.0,11.0,0.0,0.0,0.663699984550476,1.0,3.0,2.09400010108948,1.67999994754791 +InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,2.98598408699036,17.4696006774902,0.0,0.0,0.0,18.0,0.0,0.0,-1.72800004482269,0.0,6.0,3.41400003433228,2.11999988555908 +InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.0145926401019096,16.6464996337891,3.0,4.0,1.0,9.0,0.0,0.0,0.120800003409386,0.0,3.0,0.284000009298325,1.67999994754791 +InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.527802228927612,33.8956985473633,0.0,0.0,7.0,12.0,6.0,6.0,0.726499974727631,0.0,8.0,0.824000000953674,1.67999994754791 +InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,2.97493505477905,61.4402008056641,2.0,7.0,9.0,31.0,6.0,6.0,1.72479999065399,4.0,14.0,2.15199995040894,2.55999994277954 +InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.963931262493134,26.8162994384766,0.0,6.0,0.0,18.0,0.0,0.0,0.981800019741058,1.0,5.0,1.32000005245209,1.89999997615814 +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-,1.82276999950409,62.1725006103516,0.0,2.0,15.0,25.0,12.0,12.0,1.35010004043579,2.0,16.0,2.50799989700317,2.45000004768372 +InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,4.09536170959473,29.5827007293701,3.0,6.0,2.0,12.0,0.0,0.0,2.02369999885559,2.0,5.0,1.47800004482269,1.67999994754791 +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%2C1-4H3,3.85768890380859,77.2726974487305,4.0,19.0,4.0,38.0,0.0,0.0,1.96410000324249,11.0,18.0,2.00699996948242,1.57000005245209 +InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,0.722500026226044,40.4035987854004,0.0,0.0,0.0,26.0,0.0,0.0,-0.850000023841858,0.0,12.0,4.76599979400635,2.55999994277954 +InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,1.02616894245148,33.1419982910156,8.0,10.0,2.0,22.0,0.0,0.0,-1.01300001144409,5.0,9.0,1.36600005626678,2.11999988555908 +InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,2.86049580574036,49.9384994506836,2.0,3.0,8.0,17.0,6.0,6.0,1.69130003452301,1.0,11.0,1.76499998569489,2.00999999046326 +InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.553238451480865,27.0415000915527,6.0,7.0,1.0,19.0,0.0,0.0,-0.743799984455109,3.0,6.0,1.57599997520447,2.00999999046326 +InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,2.2284517288208,63.867000579834,0.0,0.0,13.0,24.0,12.0,12.0,1.49279999732971,2.0,14.0,1.89400005340576,2.67000007629395 +InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,4.75022029876709,45.407299041748,0.0,0.0,7.0,22.0,6.0,6.0,2.17950010299683,0.0,10.0,1.70000004768372,2.33999991416931 +InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,9.18393039703369,72.6323013305664,2.0,14.0,4.0,33.0,0.0,0.0,3.03049993515015,9.0,13.0,4.16699981689453,1.67999994754791 +InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1,0.0472627617418766,51.6875991821289,0.0,0.0,6.0,29.0,6.0,6.0,-0.217399999499321,1.0,14.0,2.51300001144409,2.67000007629395 +InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,5.48824310302734,40.3272018432617,3.0,10.0,2.0,19.0,0.0,0.0,2.34270000457764,3.0,9.0,0.866999983787537,2.33999991416931 +InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.25482302904129,25.2794990539551,2.0,6.0,0.0,17.0,0.0,0.0,-0.504800021648407,3.0,5.0,-0.462000012397766,1.67999994754791 +InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,3.29277324676514,32.1021995544434,6.0,6.0,4.0,16.0,0.0,0.0,1.81459999084473,1.0,5.0,3.00399994850159,2.11999988555908 +InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,10.5521020889282,54.5880012512207,3.0,10.0,0.0,28.0,0.0,0.0,3.24839997291565,3.0,9.0,3.66599988937378,2.11999988555908 +InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,4.44577217102051,76.6922988891602,0.0,2.0,15.0,25.0,12.0,12.0,2.1085000038147,3.0,18.0,2.5090000629425,2.45000004768372 +InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,0.203581437468529,49.8727989196777,4.0,4.0,7.0,26.0,6.0,6.0,-0.451200008392334,3.0,11.0,2.52900004386902,2.45000004768372 +InChI%3D1S%2FC14H18O4%2Fc1-3-17-13%2815%2912%2814%2816%2918-4-2%2910-11-8-6-5-7-9-11%2Fh5-9%2C12H%2C3-4%2C10H2%2C1-2H3,3.63855624198914,70.6763000488281,3.0,12.0,6.0,36.0,6.0,6.0,1.90750002861023,8.0,18.0,2.86299991607666,2.55999994277954 +InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,2.94053912162781,60.3731994628906,6.0,18.0,3.0,44.0,0.0,0.0,-1.71480000019073,13.0,17.0,3.34800004959106,2.55999994277954 +InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,2.53669333457947,39.8740997314453,7.0,9.0,2.0,23.0,0.0,0.0,1.59270000457764,3.0,8.0,1.7960000038147,2.23000001907349 +InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,0.23843689262867,33.7680015563965,7.0,8.0,0.0,23.0,0.0,0.0,-0.488299995660782,5.0,7.0,4.36999988555908,2.11999988555908 +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%2C1H3,1.5815577507019,62.486499786377,9.0,9.0,7.0,40.0,6.0,6.0,-1.25759994983673,8.0,16.0,5.78499984741211,3.0 +InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.103555239737034,45.7897987365723,2.0,4.0,10.0,20.0,6.0,6.0,0.321799993515015,1.0,11.0,0.61599999666214,2.00999999046326 +InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.172474086284637,25.1109008789062,4.0,6.0,1.0,16.0,0.0,0.0,0.415300011634827,2.0,5.0,1.66400003433228,1.89999997615814 +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-,0.403479039669037,82.0260009765625,5.0,6.0,15.0,40.0,6.0,6.0,-0.635200023651123,4.0,23.0,2.51799988746643,2.89000010490417 +InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,0.296916007995605,50.9221000671387,0.0,2.0,11.0,23.0,6.0,6.0,-0.544900000095367,3.0,13.0,1.25800001621246,2.00999999046326 +InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,0.89113599061966,101.295303344727,0.0,2.0,10.0,14.0,6.0,6.0,-0.944000005722046,1.0,10.0,1.13800001144409,1.46000003814697 +InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,0.680955052375793,69.9002990722656,0.0,2.0,8.0,28.0,12.0,12.0,0.825200021266937,3.0,16.0,1.65600001811981,2.67000007629395 +InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,6.75272178649902,47.8146018981934,6.0,13.0,0.0,40.0,0.0,0.0,-2.59859991073608,10.0,12.0,4.80000019073486,2.67000007629395 +InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,2.21414399147034,50.0533981323242,3.0,12.0,6.0,26.0,0.0,0.0,1.48800003528595,4.0,11.0,2.26799988746643,1.67999994754791 +InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,1.74187207221985,32.8647003173828,8.0,9.0,1.0,25.0,0.0,0.0,-1.31980001926422,5.0,8.0,2.71399998664856,2.23000001907349 +InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.499707609415054,16.86669921875,0.0,0.0,0.0,13.0,0.0,0.0,-0.706900000572205,0.0,5.0,0.526000022888184,1.78999996185303 +InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.0317552387714386,57.8796005249023,4.0,12.0,0.0,34.0,0.0,0.0,0.178200006484985,9.0,11.0,4.42999982833862,2.33999991416931 +InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.190969005227089,27.3187999725342,6.0,8.0,2.0,16.0,0.0,0.0,-0.437000006437302,3.0,7.0,0.228000000119209,1.89999997615814 +InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,4.56164169311523,42.9810981750488,0.0,0.0,0.0,13.0,0.0,0.0,2.13579988479614,0.0,8.0,1.71099996566772,1.24000000953674 +InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,0.400562405586243,65.397102355957,0.0,0.0,15.0,25.0,12.0,12.0,0.63289999961853,2.0,16.0,1.5789999961853,2.45000004768372 +InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,0.204575285315514,37.6351013183594,0.0,2.0,9.0,15.0,6.0,6.0,0.452300012111664,1.0,9.0,0.989000022411346,2.00999999046326 +InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.819024980068207,45.1693000793457,0.0,2.0,9.0,15.0,6.0,6.0,0.90499997138977,1.0,10.0,1.53100001811981,1.89999997615814 +InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,2.38177490234375,41.535701751709,7.0,10.0,2.0,26.0,0.0,0.0,1.54330003261566,3.0,9.0,2.40899991989136,2.33999991416931 +InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,1.65559685230255,36.8432998657227,0.0,0.0,7.0,16.0,6.0,6.0,1.28670001029968,0.0,8.0,1.33800005912781,2.11999988555908 +InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,2.13685917854309,40.3115997314453,0.0,1.0,8.0,17.0,6.0,6.0,1.4617999792099,1.0,9.0,1.45500004291534,2.23000001907349 +InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,2.52079129219055,46.440299987793,0.0,4.0,9.0,18.0,6.0,6.0,1.58770000934601,2.0,11.0,1.24699997901917,2.00999999046326 +InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.0933302491903305,40.9855003356934,3.0,7.0,5.0,26.0,0.0,0.0,0.305500000715256,4.0,12.0,1.06700003147125,2.11999988555908 +InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,0.349517434835434,11.8850002288818,0.0,3.0,10.0,18.0,6.0,6.0,0.591199994087219,2.0,14.0,2.83400011062622,1.46000003814697 +InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,,,0.0,3.0,10.0,16.0,6.0,6.0,,1.0,10.0,1.71000003814697,1.78999996185303 +InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,1.6643580198288,32.5850982666016,3.0,6.0,0.0,12.0,0.0,0.0,1.29009997844696,2.0,5.0,1.5809999704361,1.46000003814697 +InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,8.33938884735107,36.3208999633789,2.0,7.0,0.0,8.0,0.0,0.0,2.88779997825623,1.0,6.0,3.22900009155273,1.12999999523163 +InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,0.905542552471161,41.6916999816895,2.0,2.0,7.0,19.0,6.0,6.0,0.951600015163422,1.0,9.0,1.80200004577637,2.23000001907349 +InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,1.91739404201508,50.75830078125,0.0,0.0,11.0,19.0,10.0,11.0,1.38469994068146,0.0,12.0,1.87699997425079,2.45000004768372 +InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.603729009628296,20.8950004577637,4.0,5.0,2.0,10.0,0.0,0.0,0.77700001001358,1.0,4.0,0.675999999046326,1.78999996185303 +InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,4.60102510452271,41.1487998962402,0.0,3.0,8.0,16.0,6.0,6.0,2.14499998092651,1.0,12.0,1.54799997806549,1.89999997615814 +InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.301181435585022,11.273699760437,0.0,2.0,12.0,19.0,6.0,6.0,0.548799991607666,2.0,13.0,2.68199992179871,1.57000005245209 +InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,2.49292516708374,45.7462997436523,0.0,3.0,9.0,16.0,6.0,6.0,1.57889997959137,1.0,10.0,1.50800001621246,1.89999997615814 +InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,0.116758890450001,39.2047996520996,0.0,4.0,12.0,20.0,6.0,6.0,0.341699987649918,3.0,14.0,0.975000023841858,1.67999994754791 +InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,3.8282835483551,57.7610015869141,3.0,4.0,0.0,38.0,0.0,0.0,-1.95659995079041,6.0,14.0,-1.12999999523163,2.11999988555908 +InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.000282240012893453,47.4860000610352,6.0,14.0,3.0,32.0,0.0,0.0,0.0167999994009733,9.0,13.0,1.49399995803833,2.11999988555908 +InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,2.48913717269897,41.9936981201172,0.0,0.0,7.0,13.0,6.0,6.0,1.57770001888275,0.0,9.0,1.88900005817413,1.78999996185303 +InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,0.0862596929073334,29.7889003753662,0.0,0.0,0.0,20.0,0.0,0.0,-0.293700009584427,0.0,9.0,1.22500002384186,2.11999988555908 +InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.102080248296261,45.2775993347168,3.0,10.0,0.0,29.0,0.0,0.0,-0.319499999284744,4.0,9.0,1.12000000476837,2.11999988555908 +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,7.24740219116211,85.9643020629883,0.0,0.0,18.0,31.0,18.0,18.0,2.69210004806519,2.0,20.0,2.77099990844727,3.22000002861023 +InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,4.54286575317383,64.6414031982422,2.0,14.0,4.0,33.0,0.0,0.0,2.1314001083374,9.0,13.0,2.21600008010864,1.67999994754791 +InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,0.0310112107545137,27.7865009307861,4.0,6.0,0.0,19.0,0.0,0.0,-0.176100000739098,1.0,5.0,0.972000002861023,1.89999997615814 +InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0384944416582584,73.9672012329102,4.0,7.0,12.0,42.0,6.0,6.0,-0.196199998259544,10.0,20.0,3.64599990844727,2.77999997138977 +InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,3.17089247703552,44.0035018920898,3.0,3.0,6.0,21.0,6.0,6.0,1.78069996833801,1.0,9.0,3.44199991226196,2.45000004768372 +InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,7.20278263092041,56.1422996520996,0.0,0.0,7.0,13.0,6.0,6.0,2.68379998207092,0.0,12.0,3.61999988555908,1.46000003814697 +InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,0.486227303743362,32.2430000305176,3.0,7.0,0.0,21.0,0.0,0.0,0.697300016880035,3.0,6.0,1.69799995422363,1.67999994754791 +InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,0.000585640023928136,26.8626003265381,0.0,4.0,15.0,26.0,6.0,6.0,-0.0241999998688698,5.0,17.0,1.79900002479553,1.78999996185303 +InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.698060274124146,36.4945983886719,0.0,0.0,7.0,12.0,6.0,6.0,0.835500001907349,0.0,8.0,1.0,1.67999994754791 +InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.155472487211227,19.6534004211426,4.0,5.0,1.0,13.0,0.0,0.0,-0.394300013780594,2.0,4.0,1.15600001811981,1.78999996185303 +InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,5.18973970413208,57.5004005432129,0.0,0.0,7.0,17.0,6.0,6.0,2.27810001373291,0.0,12.0,1.77900004386902,1.78999996185303 +InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,2.82744216918945,53.3703994750977,0.0,0.0,7.0,14.0,6.0,6.0,1.68149995803833,0.0,11.0,2.63199996948242,1.57000005245209 +InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1,,,0.0,3.0,17.0,29.0,10.0,11.0,,2.0,18.0,,1.46000003814697 +InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,2.4922935962677,44.1259002685547,0.0,0.0,0.0,28.0,0.0,0.0,-1.5786999464035,0.0,13.0,2.31200003623962,2.45000004768372 +InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,1.89695525169373,90.3136978149414,3.0,3.0,4.0,52.0,0.0,0.0,1.37730002403259,2.0,24.0,6.11299991607666,3.44000005722046 +InChI%3D1S%2FC15H12O%2Fc1-2-15%2816%2C13-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh1%2C3-12%2C16H,5.93068599700928,72.1032028198242,3.0,4.0,6.0,28.0,12.0,12.0,2.43530011177063,2.0,17.0,2.07500004768372,3.0 +InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,1.54306089878082,33.2155990600586,0.0,0.0,7.0,12.0,6.0,6.0,1.2422000169754,0.0,8.0,0.824000000953674,1.67999994754791 +InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,4.06869220733643,81.5680999755859,2.0,9.0,11.0,40.0,6.0,6.0,2.0171000957489,7.0,19.0,3.07500004768372,2.00999999046326 +InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,5.27253437042236,39.5197982788086,0.0,0.0,6.0,18.0,6.0,6.0,2.29620003700256,0.0,8.0,2.8659999370575,2.33999991416931 +InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,0.448096364736557,32.4600982666016,0.0,2.0,8.0,13.0,6.0,6.0,-0.669399976730347,1.0,8.0,-0.426999986171722,1.89999997615814 +InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,4.56976127624512,33.975399017334,8.0,9.0,0.0,28.0,0.0,0.0,-2.13770008087158,5.0,8.0,2.95099997520447,2.23000001907349 +InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,4.61562252044678,90.2817993164062,3.0,3.0,4.0,52.0,0.0,0.0,2.14840006828308,1.0,24.0,5.77600002288818,3.44000005722046 +InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,3.18051552772522,37.6071014404297,6.0,6.0,3.0,30.0,0.0,0.0,-1.78340005874634,5.0,12.0,3.31299996376038,2.33999991416931 +InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,10.731520652771,57.7896003723145,2.0,3.0,8.0,28.0,6.0,6.0,3.27589988708496,2.0,12.0,4.70900011062622,2.77999997138977 +InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,1.65688383579254,58.2363014221191,2.0,5.0,9.0,28.0,6.0,6.0,1.28719997406006,4.0,13.0,1.80999994277954,2.45000004768372 +InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,2.5115909576416,52.6082000732422,0.0,2.0,9.0,14.0,6.0,6.0,1.58480000495911,0.0,11.0,1.88199996948242,1.78999996185303 +InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,0.116758890450001,39.2047996520996,0.0,2.0,8.0,17.0,6.0,6.0,0.341699987649918,1.0,9.0,0.975000023841858,2.00999999046326 +InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,0.00559504004195333,62.6654014587402,0.0,2.0,10.0,29.0,6.0,6.0,0.0747999995946884,2.0,16.0,0.861000001430511,2.00999999046326 +InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H,3.65039229393005,97.8239974975586,0.0,2.0,20.0,35.0,18.0,18.0,1.91059994697571,3.0,22.0,1.97699999809265,3.22000002861023 +InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,0.00822648964822292,32.6875991821289,0.0,0.0,4.0,19.0,0.0,0.0,-0.0907000005245209,0.0,9.0,1.33200001716614,1.57000005245209 +InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,0.00913935992866755,57.1595001220703,2.0,7.0,7.0,28.0,6.0,6.0,0.095600001513958,5.0,13.0,0.14300000667572,2.23000001907349 +InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,0.110955610871315,30.2702007293701,2.0,2.0,2.0,21.0,0.0,0.0,-0.333099991083145,0.0,9.0,1.35000002384186,2.23000001907349 +InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,0.737193942070007,59.494701385498,0.0,0.0,6.0,29.0,6.0,6.0,0.85860002040863,2.0,14.0,0.559000015258789,2.45000004768372 +InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,1.05472898483276,45.1990013122559,0.0,2.0,13.0,17.0,6.0,6.0,1.02699995040894,2.0,13.0,0.903999984264374,1.35000002384186 +InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,1.04407525062561,43.5037994384766,0.0,0.0,7.0,17.0,6.0,6.0,1.02180004119873,0.0,9.0,1.29299998283386,2.00999999046326 +InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.166790559887886,16.3659992218018,3.0,4.0,4.0,8.0,0.0,0.0,0.408399999141693,1.0,3.0,0.293000012636185,1.67999994754791 +InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,0.256947606801987,5.45039987564087,0.0,2.0,10.0,15.0,6.0,6.0,-0.506900012493134,1.0,10.0,1.72000002861023,1.67999994754791 +InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H,2.35714602470398,73.7113037109375,0.0,0.0,9.0,29.0,12.0,12.0,1.5353000164032,1.0,19.0,1.87699997425079,2.89000010490417 +InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,1.71845877170563,44.032600402832,0.0,0.0,0.0,29.0,0.0,0.0,1.31089997291565,0.0,12.0,2.59500002861023,2.45000004768372 +InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.33108514547348,39.2218017578125,0.0,0.0,7.0,14.0,6.0,6.0,0.575399994850159,0.0,8.0,0.901000022888184,1.89999997615814 +InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,4.12496089935303,49.9654006958008,3.0,5.0,6.0,53.0,12.0,12.0,-2.03099989891052,4.0,24.0,5.40000009536743,2.67000007629395 +InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,0.311922252178192,28.360200881958,7.0,8.0,2.0,20.0,0.0,0.0,-0.558499991893768,3.0,7.0,1.79100000858307,2.11999988555908 +InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.117580406367779,31.8628005981445,0.0,0.0,6.0,14.0,6.0,6.0,-0.342900007963181,0.0,7.0,0.140000000596046,2.00999999046326 +InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,1.34536802768707,30.7087001800537,6.0,7.0,2.0,17.0,0.0,0.0,1.15989995002747,3.0,6.0,1.20299994945526,2.00999999046326 +InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1,0.430729687213898,44.9238014221191,3.0,3.0,0.0,31.0,0.0,0.0,0.656300008296967,1.0,11.0,3.21099996566772,2.45000004768372 +InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,2.30948805809021,70.1010971069336,0.0,3.0,16.0,27.0,12.0,12.0,1.519700050354,2.0,17.0,1.89600002765656,2.55999994277954 +InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,0.218088999390602,61.2478981018066,0.0,2.0,14.0,23.0,12.0,12.0,0.467000007629395,2.0,15.0,0.776000022888184,2.55999994277954 +InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,0.354501157999039,8.38790035247803,0.0,2.0,9.0,17.0,6.0,6.0,0.595399975776672,1.0,10.0,3.21700000762939,1.89999997615814 +InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,0.94711822271347,18.5475997924805,0.0,0.0,0.0,14.0,0.0,0.0,-0.973200023174286,0.0,5.0,0.330000013113022,1.78999996185303 +InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,0.171810254454613,44.2002983093262,0.0,2.0,9.0,15.0,6.0,6.0,0.414499998092651,0.0,10.0,0.541999995708466,1.89999997615814 +InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.907065749168396,31.2166004180908,2.0,8.0,3.0,20.0,0.0,0.0,0.952400028705597,2.0,7.0,1.54100000858307,1.89999997615814 +InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,1.87115037441254,59.7458992004395,0.0,0.0,13.0,21.0,13.0,15.0,1.36790001392365,0.0,15.0,1.91700005531311,2.67000007629395 +InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,2.48629832267761,60.6614990234375,4.0,5.0,6.0,34.0,0.0,0.0,1.57679998874664,2.0,14.0,3.65000009536743,2.77999997138977 +InChI%3D1S%2FC18H15O4P%2Fc19-23%2820-16-10-4-1-5-11-16%2C21-17-12-6-2-7-13-17%2922-18-14-8-3-9-15-18%2Fh1-15H,7.67899513244629,101.859199523926,0.0,5.0,23.0,38.0,18.0,18.0,2.77110004425049,6.0,25.0,3.05100011825562,2.89000010490417 +InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29,3.73880887031555,55.0839004516602,3.0,4.0,9.0,28.0,6.0,6.0,1.93359994888306,2.0,13.0,2.02600002288818,2.45000004768372 +InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,7.29756212234497,36.4682998657227,10.0,11.0,0.0,33.0,0.0,0.0,-2.7014000415802,8.0,10.0,4.2649998664856,2.45000004768372 +InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.726926743984222,48.5247993469238,0.0,2.0,8.0,23.0,6.0,6.0,0.85259997844696,2.0,11.0,1.47699999809265,2.23000001907349 +InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3,1.37639820575714,65.877197265625,6.0,7.0,10.0,37.0,6.0,6.0,-1.17320001125336,8.0,17.0,3.39800000190735,2.67000007629395 +InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,1.53636026382446,28.215799331665,2.0,6.0,0.0,9.0,0.0,0.0,1.23950004577637,1.0,5.0,1.33700001239777,1.24000000953674 +InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,,,0.0,3.0,3.0,6.0,0.0,0.0,,0.0,2.0,-1.67900002002716,1.01999998092651 +InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,0.0078322496265173,13.8382997512817,0.0,2.0,13.0,20.0,6.0,6.0,0.0885000005364418,2.0,14.0,2.57699990272522,1.46000003814697 +InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,1.03286564350128,26.7140998840332,0.0,2.0,3.0,19.0,0.0,0.0,-1.01629996299744,0.0,8.0,1.16299998760223,1.89999997615814 +InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,5.83222484588623,32.3026008605957,8.0,9.0,0.0,28.0,0.0,0.0,-2.41499996185303,6.0,8.0,3.05999994277954,2.23000001907349 +InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,3.42176008224487,35.2378005981445,0.0,0.0,6.0,15.0,6.0,6.0,1.84979999065399,0.0,7.0,2.47399997711182,2.23000001907349 +InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.103555239737034,45.7897987365723,2.0,4.0,10.0,20.0,6.0,6.0,0.321799993515015,1.0,11.0,0.61599999666214,2.00999999046326 +InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,3.8239803314209,25.7096996307373,2.0,5.0,0.0,8.0,0.0,0.0,1.95550000667572,1.0,4.0,2.15799999237061,1.35000002384186 +InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,1.32641291618347,47.7383995056152,2.0,4.0,6.0,23.0,6.0,6.0,1.15170001983643,3.0,10.0,1.33899998664856,2.33999991416931 +InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,3.08458971977234,40.3105010986328,5.0,11.0,0.0,33.0,0.0,0.0,-1.75629997253418,8.0,10.0,3.85800004005432,2.45000004768372 +InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,0.614185690879822,21.3423004150391,4.0,5.0,2.0,11.0,0.0,0.0,0.783699989318848,0.0,4.0,0.368000000715256,1.78999996185303 +InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,3.01439046859741,63.7247009277344,0.0,5.0,14.0,26.0,10.0,11.0,1.73619997501373,2.0,16.0,2.29200005531311,2.45000004768372 +InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,4.76898241043091,41.5994987487793,11.0,12.0,1.0,34.0,0.0,0.0,-2.18379998207092,8.0,11.0,4.4210000038147,2.55999994277954 +InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,3.14033842086792,35.6720008850098,0.0,0.0,6.0,12.0,6.0,6.0,1.77209997177124,0.0,7.0,1.60399997234344,2.00999999046326 +InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,0.0933302491903305,19.6254005432129,4.0,5.0,2.0,11.0,0.0,0.0,0.305500000715256,0.0,4.0,0.294999986886978,1.78999996185303 +InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,1.46168100833893,37.2775001525879,0.0,0.0,7.0,13.0,6.0,6.0,1.20899999141693,0.0,8.0,1.31200003623962,1.89999997615814 +InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,0.401702433824539,61.5298004150391,2.0,4.0,10.0,25.0,6.0,6.0,0.633800029754639,4.0,14.0,1.66600000858307,2.11999988555908 +InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,1.6741771697998,40.8736000061035,0.0,2.0,13.0,17.0,6.0,6.0,1.29390001296997,2.0,13.0,1.12300002574921,1.35000002384186 +InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,1.72344386577606,48.6542015075684,0.0,0.0,7.0,14.0,6.0,6.0,1.3128000497818,0.0,10.0,2.0550000667572,1.67999994754791 +InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,7.53941774368286,34.2309989929199,2.0,3.0,6.0,19.0,0.0,0.0,-2.74580001831055,1.0,9.0,0.787999987602234,2.00999999046326 +InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3,2.54945087432861,83.4536972045898,2.0,9.0,13.0,35.0,6.0,6.0,1.59669995307922,7.0,18.0,1.81099998950958,1.89999997615814 +InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,0.78872162103653,33.0928993225098,0.0,0.0,5.0,21.0,0.0,0.0,-0.888100028038025,0.0,9.0,1.12999999523163,1.57000005245209 +InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,0.0144480401650071,32.8685989379883,0.0,0.0,3.0,17.0,0.0,0.0,0.120200000703335,0.0,8.0,1.33299994468689,1.67999994754791 +InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,5.82449960708618,33.5567016601562,9.0,10.0,0.0,30.0,0.0,0.0,-2.41339993476868,7.0,9.0,3.69600009918213,2.33999991416931 +InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.0730620920658112,39.128101348877,4.0,9.0,1.0,24.0,0.0,0.0,0.270300000905991,3.0,8.0,0.160999998450279,2.00999999046326 +InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.595675230026245,40.8348999023438,2.0,5.0,0.0,32.0,0.0,0.0,-0.771799981594086,3.0,11.0,2.73699998855591,2.45000004768372 +InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,0.764050781726837,39.8465003967285,0.0,0.0,7.0,17.0,6.0,6.0,0.874100029468536,0.0,10.0,1.067999958992,2.23000001907349 +InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.0938196927309036,25.2385997772217,3.0,7.0,3.0,17.0,0.0,0.0,-0.306300014257431,3.0,6.0,1.02199995517731,1.78999996185303 +InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,0.534361004829407,42.6319999694824,3.0,8.0,0.0,22.0,0.0,0.0,0.731000006198883,5.0,7.0,2.99799990653992,1.89999997615814 +InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,3.78847289085388,46.7098999023438,0.0,0.0,7.0,13.0,6.0,6.0,1.94640004634857,0.0,10.0,2.46600008010864,1.67999994754791 +InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,0.438376396894455,43.4654998779297,3.0,10.0,0.0,31.0,0.0,0.0,-0.66210001707077,6.0,9.0,2.40599989891052,2.33999991416931 +InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,0.758466839790344,48.9063987731934,0.0,0.0,6.0,28.0,0.0,0.0,-0.870899975299835,0.0,15.0,-1.36300003528595,1.67999994754791 +InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,,,0.0,5.0,0.0,18.0,0.0,0.0,,0.0,4.0,0.38400000333786,1.67999994754791 +InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,2.06554388999939,48.7392997741699,0.0,4.0,6.0,23.0,6.0,6.0,1.4371999502182,2.0,10.0,1.15499997138977,2.33999991416931 +InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,0.00988036021590233,31.9680995941162,0.0,0.0,0.0,21.0,0.0,0.0,-0.0993999987840652,0.0,8.0,0.940999984741211,1.89999997615814 +InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,0.687572658061981,62.0632019042969,2.0,2.0,6.0,26.0,12.0,12.0,-0.829200029373169,3.0,15.0,0.151999995112419,2.55999994277954 +InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,3.17516756057739,35.5802993774414,3.0,9.0,5.0,19.0,0.0,0.0,1.78190004825592,4.0,8.0,1.3289999961853,2.00999999046326 +InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1,0.812521934509277,63.4715995788574,3.0,3.0,17.0,44.0,6.0,6.0,0.901400029659271,2.0,24.0,7.94600009918213,3.44000005722046 +InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,0.0668222531676292,30.7434997558594,0.0,0.0,0.0,19.0,0.0,0.0,-0.258500009775162,0.0,7.0,-0.532999992370605,1.78999996185303 +InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,0.0669774413108826,17.423999786377,3.0,4.0,2.0,10.0,0.0,0.0,0.258799999952316,1.0,3.0,0.11599999666214,1.67999994754791 +InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,0.101187609136105,32.6370010375977,0.0,2.0,8.0,12.0,6.0,6.0,-0.31810000538826,0.0,8.0,-0.400000005960464,1.89999997615814 +InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,1.03103721141815,36.029598236084,0.0,2.0,8.0,14.0,6.0,6.0,1.01540005207062,1.0,8.0,1.06299996376038,2.11999988555908 +InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,0.0901800915598869,56.019401550293,4.0,4.0,3.0,31.0,0.0,0.0,-0.300300002098083,2.0,14.0,1.00399994850159,1.89999997615814 +InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.125174432992935,29.5874004364014,5.0,7.0,1.0,19.0,0.0,0.0,0.353799998760223,2.0,6.0,1.51499998569489,2.00999999046326 +InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,0.269568651914597,39.9272994995117,0.0,3.0,7.0,19.0,6.0,6.0,-0.519200026988983,1.0,9.0,0.493000000715256,2.00999999046326 +InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,1.75244641304016,73.0833969116211,0.0,1.0,15.0,26.0,12.0,12.0,1.32379996776581,2.0,17.0,1.72500002384186,2.55999994277954 +InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,0.90992522239685,40.5060997009277,2.0,3.0,8.0,17.0,6.0,6.0,0.95389997959137,1.0,9.0,1.24399995803833,2.23000001907349 +InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.189747363328934,40.6617012023926,4.0,9.0,0.0,27.0,0.0,0.0,-0.435600012540817,6.0,8.0,3.88100004196167,2.23000001907349 +InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1,0.889626264572144,44.2816009521484,0.0,0.0,0.0,29.0,0.0,0.0,0.94319999217987,0.0,12.0,2.73399996757507,2.45000004768372 +InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,0.0147136896848679,28.9101009368896,5.0,7.0,1.0,19.0,0.0,0.0,0.121299996972084,3.0,6.0,2.01799988746643,2.00999999046326 +InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,1.39310812950134,34.4873008728027,4.0,9.0,0.0,27.0,0.0,0.0,-1.18029999732971,6.0,8.0,2.72000002861023,2.23000001907349 +InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,0.393881767988205,44.855598449707,0.0,2.0,10.0,20.0,6.0,6.0,0.627600014209747,2.0,11.0,1.2059999704361,2.00999999046326 +InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,1.77369129657745,59.443000793457,2.0,6.0,7.0,30.0,6.0,6.0,1.33179998397827,4.0,13.0,1.66700005531311,2.45000004768372 +InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,4.11805868148804,26.2173004150391,2.0,5.0,0.0,8.0,0.0,0.0,2.02929997444153,0.0,4.0,2.46900010108948,1.35000002384186 +InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,1.43041598796844,63.7915992736816,0.0,0.0,14.0,24.0,12.0,12.0,1.19599997997284,2.0,15.0,1.87100005149841,2.55999994277954 +InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,1.11978721618652,23.17919921875,0.0,0.0,2.0,17.0,0.0,0.0,-1.05820000171661,0.0,7.0,0.9200000166893,2.00999999046326 +InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,0.0401200912892818,30.8563995361328,6.0,7.0,0.0,20.0,0.0,0.0,-0.200299993157387,4.0,6.0,3.80100011825562,2.00999999046326 +InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.37136834859848,34.0391998291016,6.0,8.0,1.0,22.0,0.0,0.0,0.609399974346161,3.0,7.0,2.08400011062622,2.11999988555908 +InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.0497736111283302,45.8223991394043,5.0,11.0,1.0,30.0,0.0,0.0,0.223100006580353,6.0,10.0,1.07200002670288,2.23000001907349 +InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,2.57025027275085,61.5191993713379,8.0,8.0,7.0,38.0,6.0,6.0,-1.60319995880127,7.0,15.0,4.80499982833862,2.89000010490417 +InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%2B%3B%2Fm00.%2Fs1,4.95507621765137,148.869995117188,0.0,5.0,9.0,101.0,12.0,12.0,-2.2260000705719,0.0,66.0,1.69799995422363,4.65000009536743 +InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,0.23078416287899,55.9600982666016,0.0,2.0,11.0,26.0,6.0,6.0,-0.480399996042252,4.0,14.0,1.14999997615814,2.11999988555908 +InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,1.40327715873718,41.1623001098633,10.0,11.0,2.0,29.0,0.0,0.0,-1.1845999956131,5.0,10.0,3.67700004577637,2.45000004768372 +InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,2.35745310783386,61.0800018310547,2.0,5.0,12.0,30.0,6.0,6.0,1.53540003299713,6.0,16.0,1.79200005531311,2.33999991416931 +InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,3.09619212150574,35.3656005859375,0.0,0.0,6.0,15.0,6.0,6.0,1.75960004329681,0.0,8.0,1.32400000095367,2.11999988555908 +InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,0.891324818134308,43.9379997253418,0.0,0.0,7.0,14.0,6.0,6.0,0.944100022315979,0.0,9.0,1.47800004482269,1.78999996185303 +InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,0.196958437561989,19.2717990875244,2.0,3.0,11.0,19.0,6.0,6.0,0.443800002336502,2.0,13.0,2.28099989891052,1.78999996185303 +InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,0.710817635059357,9.99370002746582,0.0,2.0,13.0,18.0,6.0,6.0,-0.843100011348724,2.0,13.0,2.39800000190735,1.35000002384186 +InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.42172035574913,13.7114000320435,2.0,6.0,0.0,9.0,0.0,0.0,0.649399995803833,1.0,5.0,0.925999999046326,1.24000000953674 +InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,0.00383161008358002,32.937198638916,3.0,9.0,5.0,19.0,0.0,0.0,0.0619000010192394,4.0,8.0,0.284000009298325,1.78999996185303 +InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,7.30620908737183,35.2141990661621,9.0,10.0,0.0,31.0,0.0,0.0,-2.70300006866455,7.0,9.0,3.62899994850159,2.33999991416931 +InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,0.318547368049622,36.6685981750488,0.0,2.0,8.0,14.0,6.0,6.0,0.564400017261505,1.0,13.0,1.00999999046326,1.57000005245209 +InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.941482067108154,25.4766006469727,6.0,7.0,1.0,19.0,0.0,0.0,-0.970300018787384,4.0,6.0,2.29399991035461,2.00999999046326 +InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,1.71767234802246,63.7770004272461,0.0,5.0,11.0,31.0,6.0,6.0,1.31060004234314,2.0,17.0,2.06800007820129,2.33999991416931 +InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0158508103340864,24.7532005310059,4.0,6.0,3.0,15.0,0.0,0.0,-0.125900000333786,1.0,5.0,0.680999994277954,1.67999994754791 +InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.164998441934586,44.2428016662598,0.0,2.0,8.0,20.0,6.0,6.0,0.406199991703033,2.0,10.0,1.2960000038147,2.11999988555908 +InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.033306248486042,11.7182998657227,2.0,3.0,1.0,7.0,0.0,0.0,-0.182500004768372,0.0,2.0,0.333999991416931,1.57000005245209 +InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,0.235807359218597,45.6109008789062,0.0,0.0,7.0,21.0,6.0,6.0,0.485599994659424,0.0,11.0,1.09200000762939,2.33999991416931 +InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.606062233448029,20.9622993469238,2.0,5.0,0.0,14.0,0.0,0.0,-0.778500020503998,2.0,4.0,-0.755999982357025,1.57000005245209 +InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,1.37921535968781,44.5749015808105,0.0,3.0,7.0,20.0,6.0,6.0,1.17439997196198,1.0,9.0,1.56099998950958,2.23000001907349 +InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,0.525480031967163,13.0840997695923,0.0,0.0,5.0,15.0,5.0,5.0,0.724900007247925,0.0,7.0,2.01200008392334,2.00999999046326 +InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,2.82710599899292,56.4434013366699,0.0,0.0,10.0,22.0,10.0,11.0,1.6813999414444,0.0,14.0,3.45799994468689,2.77999997138977 +InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,0.668960392475128,28.0611000061035,3.0,6.0,0.0,19.0,0.0,0.0,0.817900002002716,1.0,5.0,0.907000005245209,1.89999997615814 +InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,3.00363564491272,41.125301361084,0.0,0.0,7.0,19.0,6.0,6.0,1.73310005664825,0.0,9.0,1.51900005340576,2.23000001907349 +InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,2.25330114364624,25.2399997711182,3.0,5.0,0.0,11.0,0.0,0.0,1.50109994411469,1.0,4.0,2.03699994087219,1.57000005245209 +InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,0.0272250007838011,31.6683006286621,0.0,0.0,6.0,14.0,6.0,6.0,0.165000006556511,0.0,7.0,0.351000010967255,2.00999999046326 +InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,0.094249002635479,23.117000579834,4.0,6.0,2.0,12.0,0.0,0.0,-0.307000011205673,0.0,5.0,-0.879999995231628,1.67999994754791 +InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.207753643393517,24.1298999786377,5.0,6.0,1.0,16.0,0.0,0.0,-0.455799996852875,2.0,5.0,1.00699996948242,1.89999997615814 +InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,0.618424952030182,49.6487007141113,0.0,3.0,9.0,22.0,6.0,6.0,0.786400020122528,2.0,11.0,0.96399998664856,2.23000001907349 +InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,2.84091019630432,18.8316993713379,3.0,10.0,0.0,12.0,0.0,0.0,1.68550002574921,2.0,9.0,2.38800001144409,1.01999998092651 +InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,18.1254539489746,70.5457992553711,0.0,2.0,6.0,18.0,6.0,6.0,4.25740003585815,2.0,12.0,4.25400018692017,1.89999997615814 +InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.525480031967163,50.4012985229492,4.0,6.0,8.0,22.0,6.0,6.0,0.724900007247925,3.0,12.0,1.28999996185303,2.33999991416931 +InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,0.33108514547348,39.2218017578125,0.0,0.0,7.0,14.0,6.0,6.0,0.575399994850159,0.0,8.0,0.901000022888184,1.89999997615814 +InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,5.35968780517578,51.4261016845703,0.0,0.0,7.0,13.0,6.0,6.0,2.3150999546051,0.0,11.0,3.04299998283386,1.57000005245209 +InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.0092160003259778,34.0691986083984,0.0,0.0,0.0,20.0,0.0,0.0,0.096000000834465,0.0,9.0,-0.504000008106232,1.89999997615814 +InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,4.57831621170044,22.6184005737305,0.0,3.0,12.0,16.0,6.0,6.0,2.13969993591309,2.0,15.0,2.85800004005432,1.12999999523163 +InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,3.67718982696533,78.0609970092773,0.0,4.0,6.0,30.0,12.0,12.0,1.91760003566742,4.0,17.0,0.935999989509583,2.77999997138977 +InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,3.82750105857849,51.1565017700195,0.0,4.0,9.0,18.0,6.0,6.0,1.95640003681183,2.0,12.0,1.82400000095367,1.89999997615814 +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%2C1-3H3,1.08284831047058,77.7130966186523,2.0,8.0,9.0,38.0,6.0,6.0,1.04059994220734,7.0,18.0,2.22199988365173,2.55999994277954 +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-1,4.93550634384155,32.7785987854004,0.0,6.0,7.0,33.0,6.0,6.0,-2.22160005569458,2.0,15.0,0.619000017642975,1.89999997615814 +InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,2.84866881370544,69.5197982788086,0.0,0.0,7.0,13.0,6.0,6.0,1.6878000497818,0.0,10.0,3.80399990081787,1.67999994754791 +InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,2.28553915023804,20.6555995941162,2.0,4.0,0.0,8.0,0.0,0.0,1.51180005073547,1.0,3.0,1.74000000953674,1.46000003814697 +InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.588595867156982,46.9668998718262,2.0,3.0,9.0,21.0,6.0,6.0,0.767199993133545,3.0,11.0,1.09300005435944,2.23000001907349 +InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,1.93766403198242,69.7322006225586,0.0,2.0,14.0,24.0,12.0,12.0,1.39199995994568,2.0,15.0,0.108000002801418,2.55999994277954 +InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,1.59113001823425,21.9102993011475,5.0,6.0,0.0,18.0,0.0,0.0,-1.26139998435974,3.0,5.0,1.41999995708466,1.89999997615814 +InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0135722495615482,34.6333999633789,0.0,0.0,7.0,14.0,6.0,6.0,0.116499997675419,0.0,8.0,0.439999997615814,1.89999997615814 +InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.00527076004073024,28.3528003692627,3.0,8.0,5.0,16.0,0.0,0.0,0.0725999996066093,4.0,7.0,-0.175999999046326,1.67999994754791 +InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,0.0596824884414673,35.1445999145508,0.0,0.0,7.0,14.0,6.0,6.0,-0.244299992918968,0.0,12.0,0.903999984264374,1.46000003814697 +InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,,,5.0,5.0,8.0,35.0,0.0,0.0,,5.0,17.0,3.2720000743866,2.11999988555908 +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%2C5H2,6.1652889251709,76.7157974243164,0.0,0.0,7.0,27.0,12.0,12.0,2.48300004005432,2.0,18.0,2.26699995994568,2.45000004768372 +InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,1.54654097557068,37.8881988525391,9.0,10.0,1.0,28.0,0.0,0.0,-1.24360001087189,6.0,9.0,2.96700000762939,2.33999991416931 +InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,1.23298811912537,41.502799987793,3.0,12.0,3.0,23.0,0.0,0.0,1.11039996147156,6.0,11.0,1.38699996471405,1.67999994754791 +InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,13.278736114502,74.5431976318359,3.0,8.0,0.0,33.0,0.0,0.0,3.64400005340576,2.0,14.0,3.96099996566772,1.35000002384186 +InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,0.295500963926315,10.1204996109009,0.0,3.0,16.0,25.0,12.0,12.0,0.543600022792816,3.0,18.0,4.66699981689453,2.23000001907349 +InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,0.107518412172794,27.831600189209,6.0,7.0,2.0,19.0,0.0,0.0,-0.327899992465973,3.0,6.0,1.56900000572205,2.00999999046326 +InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,9.34463787078857,51.2977981567383,0.0,0.0,6.0,11.0,6.0,6.0,3.05690002441406,0.0,11.0,3.21300005912781,1.35000002384186 +InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,12.7234888076782,43.9490013122559,12.0,13.0,0.0,40.0,0.0,0.0,-3.56699991226196,10.0,12.0,5.33599996566772,2.67000007629395 +InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,1.16445684432983,48.6371994018555,0.0,2.0,8.0,17.0,6.0,6.0,1.07910001277924,1.0,11.0,2.12899994850159,1.78999996185303 +InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,1.65019714832306,41.7549018859863,3.0,11.0,5.0,25.0,0.0,0.0,1.28460001945496,6.0,10.0,0.947000026702881,2.00999999046326 +InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,2.77622246742249,51.1352005004883,0.0,0.0,1.0,27.0,0.0,0.0,1.66620004177094,0.0,13.0,2.53099989891052,2.33999991416931 +InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,0.0244922507554293,31.7752990722656,0.0,1.0,0.0,19.0,0.0,0.0,-0.156499996781349,1.0,8.0,2.0239999294281,1.89999997615814 +InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.142657294869423,19.5755004882812,0.0,4.0,2.0,12.0,0.0,0.0,-0.377700001001358,0.0,3.0,-1.38499999046326,1.46000003814697 +InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,2.77888894081116,48.0999984741211,4.0,5.0,6.0,21.0,6.0,6.0,1.66700005531311,1.0,11.0,1.24000000953674,2.45000004768372 +InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,1.29686546325684,54.5499992370605,4.0,16.0,3.0,38.0,0.0,0.0,-1.13880002498627,11.0,15.0,2.63199996948242,2.33999991416931 +InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,1.87991523742676,67.2599029541016,0.0,2.0,15.0,25.0,12.0,12.0,1.37109994888306,3.0,16.0,1.56599998474121,2.67000007629395 +InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,3.54079484939575,35.1367988586426,9.0,11.0,3.0,29.0,0.0,0.0,-1.88170003890991,7.0,10.0,3.58699989318848,2.23000001907349 +InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,0.648186028003693,30.0331993103027,0.0,0.0,0.0,19.0,0.0,0.0,-0.80510002374649,0.0,7.0,-0.312000006437302,1.78999996185303 +InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.116758890450001,39.2047996520996,0.0,2.0,8.0,17.0,6.0,6.0,0.341699987649918,1.0,9.0,0.975000023841858,2.00999999046326 +InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,1.46289026737213,69.3609008789062,0.0,3.0,15.0,26.0,12.0,12.0,1.20949995517731,3.0,16.0,1.40799999237061,2.67000007629395 +InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,0.282598555088043,35.3549003601074,2.0,3.0,0.0,22.0,0.0,0.0,-0.531599998474121,2.0,9.0,-1.0460000038147,1.78999996185303 +InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0812250003218651,23.2810001373291,2.0,5.0,0.0,16.0,0.0,0.0,0.284999996423721,2.0,4.0,0.670000016689301,1.78999996185303 +InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.0879122465848923,22.1889991760254,3.0,5.0,0.0,12.0,0.0,0.0,0.296499997377396,1.0,4.0,0.726000010967255,1.57000005245209 +InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,1.31675624847412,59.8922004699707,3.0,4.0,11.0,26.0,6.0,6.0,1.14750003814697,3.0,13.0,1.44700002670288,2.45000004768372 +InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,2.58309173583984,34.1161003112793,9.0,10.0,1.0,27.0,0.0,0.0,-1.60720002651215,6.0,9.0,3.69799995422363,2.33999991416931 +InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,0.055601641535759,29.6734008789062,0.0,0.0,0.0,18.0,0.0,0.0,0.235799998044968,0.0,8.0,2.71000003814697,1.89999997615814 +InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.103555239737034,45.7897987365723,2.0,4.0,10.0,20.0,6.0,6.0,0.321799993515015,1.0,11.0,0.61599999666214,2.00999999046326 +InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,0.419644832611084,29.3903999328613,5.0,7.0,0.0,17.0,0.0,0.0,0.647800028324127,4.0,6.0,2.81399989128113,1.78999996185303 +InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,4.65394306182861,29.4885005950928,4.0,6.0,2.0,12.0,0.0,0.0,2.15729999542236,2.0,5.0,2.02500009536743,1.67999994754791 +InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.00159201002679765,33.0279006958008,0.0,0.0,7.0,12.0,6.0,6.0,0.0399000011384487,0.0,8.0,0.455000013113022,1.67999994754791 +InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,0.326955229043961,19.4927997589111,4.0,5.0,2.0,11.0,0.0,0.0,0.571799993515015,1.0,4.0,-0.0729999989271164,1.78999996185303 +InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,1.50822961330414,36.7667007446289,0.0,0.0,6.0,14.0,6.0,6.0,1.22809994220734,0.0,8.0,1.08599996566772,1.89999997615814 +InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,1.1835263967514,46.8578987121582,0.0,0.0,10.0,17.0,10.0,11.0,1.08790004253387,0.0,11.0,0.874000012874603,2.33999991416931 +InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,4.84396076202393,50.4679985046387,3.0,4.0,7.0,25.0,6.0,6.0,2.20090007781982,1.0,11.0,2.71799993515015,2.45000004768372 +InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.0197683591395617,32.7500991821289,2.0,9.0,3.0,21.0,0.0,0.0,0.140599995851517,5.0,8.0,0.474000006914139,1.78999996185303 +InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,0.00497025018557906,41.7619018554688,0.0,3.0,10.0,18.0,6.0,6.0,-0.0705000013113022,1.0,10.0,0.902999997138977,1.89999997615814 +InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,2.23084092140198,63.6052017211914,2.0,9.0,6.0,32.0,6.0,6.0,1.49360001087189,6.0,15.0,1.45899999141693,2.23000001907349 +InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.00247009005397558,32.0097007751465,3.0,7.0,0.0,21.0,0.0,0.0,-0.0496999993920326,2.0,6.0,1.78600001335144,2.00999999046326 +InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,6.57050704956055,9.5034999847412,2.0,4.0,3.0,20.0,0.0,6.0,-2.56329989433289,2.0,10.0,0.781000018119812,1.78999996185303 +InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,1.4976863861084,23.5671997070312,3.0,5.0,0.0,11.0,0.0,0.0,1.22379994392395,2.0,4.0,2.09800004959106,1.57000005245209 +InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,0.256947606801987,5.45039987564087,0.0,2.0,10.0,15.0,6.0,6.0,-0.506900012493134,1.0,10.0,2.57800006866455,1.67999994754791 +InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,1.06461119651794,29.9531002044678,7.0,8.0,1.0,22.0,0.0,0.0,-1.03180003166199,4.0,7.0,2.14499998092651,2.11999988555908 +InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,4.58302450180054,40.3881988525391,0.0,0.0,6.0,12.0,6.0,6.0,2.14079999923706,0.0,8.0,1.97000002861023,1.89999997615814 +InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.947507560253143,18.9986991882324,4.0,5.0,0.0,15.0,0.0,0.0,-0.973399996757507,2.0,4.0,0.851000010967255,1.78999996185303 +InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,0.0122766401618719,39.2406005859375,0.0,2.0,10.0,16.0,6.0,6.0,-0.110799998044968,1.0,10.0,0.697000026702881,1.89999997615814 +InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.00839055981487036,26.2418003082275,5.0,6.0,1.0,16.0,0.0,0.0,-0.0916000008583069,2.0,5.0,0.690999984741211,1.89999997615814 +InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,0.133809641003609,42.7302017211914,2.0,7.0,4.0,29.0,0.0,0.0,-0.365799993276596,4.0,13.0,2.95799994468689,2.00999999046326 +InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,0.855995059013367,36.157398223877,0.0,2.0,8.0,14.0,6.0,6.0,0.92519998550415,1.0,9.0,0.757000029087067,2.00999999046326 +InChI%3D1S%2FC16H27N%2Fc1-2-3-4-5-6-7-8-9-10-15-11-13-16%2817%2914-12-15%2Fh11-14H%2C2-10%2C17H2%2C1H3,4.7489128112793,67.342399597168,10.0,10.0,7.0,44.0,6.0,6.0,-2.17919993400574,9.0,17.0,5.94299983978271,3.10999989509583 +InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,1.24322497844696,35.9161987304688,3.0,9.0,5.0,21.0,0.0,0.0,1.11500000953674,3.0,8.0,1.59700000286102,2.00999999046326 +InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,5.27253437042236,39.5197982788086,0.0,0.0,6.0,18.0,6.0,6.0,2.29620003700256,0.0,8.0,2.8659999370575,2.33999991416931 +InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,1.57577812671661,48.4429016113281,3.0,4.0,7.0,21.0,6.0,6.0,1.25530004501343,3.0,10.0,1.61300003528595,2.33999991416931 +InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,0.413577616214752,61.6697998046875,0.0,5.0,11.0,30.0,6.0,6.0,0.643100023269653,4.0,15.0,2.27300000190735,2.23000001907349 +InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,2.58502078056335,35.7762985229492,9.0,10.0,1.0,28.0,0.0,0.0,-1.60780000686646,6.0,9.0,3.28299999237061,2.33999991416931 +InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,0.300632894039154,39.4080009460449,0.0,2.0,7.0,17.0,6.0,6.0,0.54830002784729,1.0,9.0,0.902999997138977,2.00999999046326 +InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,4.51732492446899,30.6450996398926,8.0,9.0,0.0,27.0,0.0,0.0,-2.12540006637573,6.0,8.0,3.12700009346008,2.23000001907349 +InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,4.60102510452271,41.1487998962402,0.0,3.0,8.0,16.0,6.0,6.0,2.14499998092651,1.0,12.0,1.75899994373322,1.89999997615814 +InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,2.64387607574463,49.2165985107422,2.0,2.0,6.0,24.0,6.0,6.0,1.62600004673004,2.0,10.0,3.79399991035461,2.55999994277954 +InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,6.2975902557373,45.1044006347656,0.0,0.0,6.0,12.0,6.0,6.0,2.50950002670288,0.0,9.0,2.54699993133545,1.78999996185303 +InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,2.80629515647888,53.1624984741211,2.0,5.0,7.0,26.0,6.0,6.0,1.67519998550415,3.0,11.0,2.40700006484985,2.45000004768372 +InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,0.407682240009308,39.280200958252,0.0,2.0,7.0,17.0,6.0,6.0,0.638499975204468,1.0,8.0,0.998000025749207,2.11999988555908 +InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.223728999495506,26.0900001525879,5.0,7.0,1.0,15.0,0.0,0.0,-0.47299998998642,2.0,6.0,0.231000006198883,1.78999996185303 +InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,0.634412229061127,7.10790014266968,0.0,2.0,10.0,16.0,6.0,6.0,-0.796500027179718,1.0,10.0,1.65299999713898,1.67999994754791 +InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,3.38192105293274,26.4794006347656,6.0,7.0,0.0,22.0,0.0,0.0,-1.83899998664856,4.0,6.0,1.92200005054474,2.00999999046326 +InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,3.8734176158905,89.8181991577148,2.0,2.0,3.0,52.0,0.0,0.0,1.96809995174408,2.0,24.0,6.31599998474121,3.44000005722046 +InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,3.06950402259827,53.0316009521484,0.0,0.0,8.0,14.0,6.0,6.0,1.75199997425079,0.0,12.0,3.39100003242493,1.46000003814697 +InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,,,2.0,8.0,6.0,37.0,6.0,6.0,,5.0,14.0,4.56099987030029,2.67000007629395 +InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,0.184212639927864,29.6931991577148,0.0,0.0,2.0,17.0,0.0,0.0,0.429199993610382,0.0,8.0,2.99699997901917,2.23000001907349 +InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,0.0197121594101191,34.8385009765625,3.0,7.0,0.0,21.0,0.0,0.0,0.140400007367134,4.0,6.0,2.74300003051758,2.00999999046326 +InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.000445209996541962,17.4127998352051,0.0,5.0,3.0,11.0,0.0,0.0,0.0210999995470047,1.0,4.0,0.24099999666214,1.57000005245209 +InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,4.75022029876709,45.407299041748,0.0,0.0,7.0,22.0,6.0,6.0,2.17950010299683,0.0,10.0,1.70000004768372,2.33999991416931 +InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,0.135350406169891,24.4908008575439,5.0,6.0,2.0,14.0,0.0,0.0,0.367900013923645,1.0,5.0,0.386999994516373,1.89999997615814 +InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.0180364903062582,24.4582996368408,4.0,6.0,1.0,16.0,0.0,0.0,-0.134299993515015,2.0,5.0,1.44900000095367,1.89999997615814 +InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,0.464305967092514,10.3273000717163,0.0,3.0,12.0,18.0,6.0,6.0,-0.681400001049042,2.0,12.0,1.19200003147125,1.67999994754791 +InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,0.101124003529549,43.6360015869141,2.0,2.0,7.0,20.0,6.0,6.0,0.317999988794327,1.0,9.0,1.39100003242493,2.23000001907349 +InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,0.255631357431412,29.3173007965088,6.0,7.0,2.0,19.0,0.0,0.0,-0.505599975585938,3.0,6.0,1.47300004959106,2.00999999046326 +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%2C1-2H3,15.8834133148193,92.4509963989258,2.0,11.0,6.0,34.0,6.0,6.0,3.98539996147156,8.0,18.0,4.23000001907349,1.89999997615814 +InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.706104099750519,32.5612983703613,0.0,0.0,7.0,13.0,6.0,6.0,0.840300023555756,0.0,7.0,0.94599997997284,2.00999999046326 +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,13.7003622055054,73.6714019775391,12.0,16.0,2.0,42.0,0.0,0.0,3.7014000415802,7.0,15.0,4.28999996185303,3.0 +InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2,8.86669731140137,137.143600463867,0.0,4.0,6.0,33.0,6.0,6.0,2.97769999504089,3.0,18.0,3.79500007629395,2.23000001907349 +InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,5.32594060897827,28.8584003448486,4.0,6.0,4.0,16.0,0.0,0.0,2.30780005455017,1.0,5.0,2.74000000953674,2.11999988555908 +InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.30969226360321,23.1618003845215,0.0,0.0,0.0,15.0,0.0,0.0,-0.556500017642975,0.0,6.0,0.0209999997168779,1.67999994754791 +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%2C1-4H3,1.02697956562042,77.3302001953125,3.0,7.0,9.0,42.0,6.0,6.0,-1.01339995861053,9.0,19.0,1.1710000038147,2.45000004768372 +InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,0.0571210011839867,9.17969989776611,0.0,2.0,11.0,16.0,6.0,6.0,-0.238999992609024,2.0,11.0,2.33400011062622,1.78999996185303 +InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,2.2943160533905,40.0862007141113,2.0,2.0,6.0,18.0,6.0,6.0,1.51470005512238,1.0,8.0,2.93799996376038,2.33999991416931 +InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,0.255631357431412,29.3173007965088,6.0,7.0,2.0,19.0,0.0,0.0,-0.505599975585938,3.0,6.0,1.47300004959106,2.00999999046326 +InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,0.0519384108483791,33.1856002807617,2.0,3.0,0.0,22.0,0.0,0.0,0.227899998426437,2.0,8.0,1.84599995613098,1.78999996185303 +InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,1.43448531627655,20.7954998016357,3.0,5.0,0.0,14.0,0.0,0.0,-1.19770002365112,1.0,4.0,-0.814999997615814,1.57000005245209 +InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,9.68703365325928,40.2053985595703,6.0,8.0,4.0,22.0,0.0,0.0,3.11240005493164,1.0,7.0,3.12800002098083,2.33999991416931 +InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,1.02941310405731,43.5992012023926,0.0,0.0,8.0,14.0,6.0,6.0,1.01460003852844,0.0,10.0,2.23699998855591,1.67999994754791 +InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,1.78302609920502,47.8559989929199,2.0,3.0,7.0,23.0,6.0,6.0,1.33529996871948,2.0,10.0,1.81299996376038,2.33999991416931 +InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,1.28867900371552,59.1324005126953,10.0,18.0,3.0,44.0,0.0,0.0,-1.13520002365112,13.0,17.0,3.76999998092651,2.55999994277954 +InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0108576398342848,16.9463996887207,3.0,5.0,2.0,7.0,0.0,0.0,0.10419999808073,0.0,4.0,-0.657000005245209,1.57000005245209 +InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.728291571140289,42.521800994873,0.0,0.0,2.0,25.0,0.0,0.0,-0.853399991989136,0.0,13.0,1.84200000762939,2.45000004768372 +InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,0.486785292625427,8.50139999389648,0.0,3.0,9.0,14.0,6.0,6.0,0.697700023651123,1.0,10.0,2.77900004386902,1.67999994754791 +InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,0.00272484007291496,12.72350025177,0.0,2.0,10.0,16.0,6.0,6.0,-0.0522000007331371,1.0,11.0,1.74899995326996,1.57000005245209 +InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.0197683591395617,15.2531995773315,2.0,4.0,3.0,9.0,0.0,0.0,-0.140599995851517,0.0,3.0,0.577000021934509,1.46000003814697 +InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.674040973186493,42.3512992858887,0.0,2.0,9.0,15.0,6.0,6.0,0.82099997997284,1.0,10.0,1.35500001907349,1.89999997615814 +InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,8.94608116149902,38.1258010864258,10.0,11.0,0.0,34.0,0.0,0.0,-2.9909999370575,8.0,10.0,4.19799995422363,2.45000004768372 +InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,0.716562271118164,31.2717990875244,8.0,9.0,2.0,23.0,0.0,0.0,-0.846499979496002,4.0,8.0,2.35999989509583,2.23000001907349 +InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.00988036021590233,31.9680995941162,0.0,0.0,0.0,21.0,0.0,0.0,-0.0993999987840652,0.0,8.0,0.940999984741211,1.89999997615814 +InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.0402804911136627,4.5048999786377,0.0,3.0,16.0,25.0,12.0,12.0,-0.200699999928474,3.0,17.0,4.78200006484985,2.33999991416931 +InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0495062507688999,27.1746006011963,5.0,7.0,2.0,17.0,0.0,0.0,0.222499996423721,1.0,6.0,0.763000011444092,2.00999999046326 +InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,1.59516894817352,20.6562004089355,4.0,5.0,0.0,16.0,0.0,0.0,-1.26300001144409,2.0,4.0,0.783999979496002,1.78999996185303 +InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,5.33055734634399,46.0242004394531,0.0,0.0,6.0,12.0,6.0,6.0,2.30879998207092,0.0,8.0,2.32200002670288,1.89999997615814 +InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.51609855890274,45.6068992614746,0.0,3.0,0.0,5.0,0.0,0.0,0.718400001525879,0.0,3.0,3.68799996376038,1.24000000953674 +InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,1.26202750205994,23.8766002655029,2.0,6.0,3.0,9.0,0.0,0.0,1.12339997291565,1.0,5.0,0.976999998092651,1.24000000953674 +InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.301950246095657,32.9366989135742,0.0,0.0,0.0,21.0,0.0,0.0,-0.549499988555908,0.0,8.0,0.34400001168251,1.89999997615814 +InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,2.96390652656555,41.8714981079102,5.0,9.0,0.0,28.0,0.0,0.0,1.72160005569458,2.0,8.0,2.77500009536743,2.23000001907349 +InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,0.00214368989691138,44.2785987854004,0.0,2.0,10.0,19.0,6.0,6.0,-0.0463000014424324,2.0,11.0,0.58899998664856,2.00999999046326 +InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,2.62828946113586,49.1105003356934,0.0,3.0,9.0,19.0,6.0,6.0,1.62119996547699,1.0,11.0,1.21899998188019,2.00999999046326 +InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,7.52185487747192,43.8017997741699,0.0,0.0,6.0,21.0,6.0,6.0,2.74259996414185,0.0,9.0,3.25799989700317,2.45000004768372 +InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,1.1972736120224,35.3437995910645,3.0,9.0,5.0,21.0,0.0,0.0,1.09420001506805,4.0,8.0,1.61099994182587,2.00999999046326 +InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,1.36960208415985,33.9734001159668,6.0,10.0,3.0,26.0,0.0,0.0,-1.17030000686646,6.0,9.0,2.72900009155273,2.11999988555908 +InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,0.00868623983114958,5.77159976959229,0.0,3.0,12.0,16.0,6.0,6.0,-0.0931999981403351,2.0,12.0,2.5699999332428,1.46000003814697 +InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,2.28856372833252,29.534200668335,3.0,5.0,0.0,11.0,0.0,0.0,1.51279997825623,2.0,4.0,2.7739999294281,1.57000005245209 +InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,0.534214794635773,36.9365997314453,2.0,3.0,8.0,16.0,6.0,6.0,-0.73089998960495,1.0,9.0,-0.24600000679493,2.00999999046326 +InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.233965694904327,18.8031997680664,0.0,0.0,3.0,11.0,0.0,0.0,-0.483700007200241,0.0,5.0,0.757000029087067,1.78999996185303 +InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.0384944416582584,73.9672012329102,4.0,7.0,12.0,42.0,6.0,6.0,-0.196199998259544,10.0,20.0,3.22399997711182,2.77999997138977 +InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,1.11957561969757,46.7025985717773,0.0,4.0,11.0,19.0,6.0,6.0,1.05809998512268,2.0,12.0,0.310999989509583,2.11999988555908 +InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,3.3441436290741,51.3498992919922,2.0,16.0,10.0,31.0,0.0,0.0,1.8286999464035,9.0,15.0,1.37399995326996,1.67999994754791 +InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,1.03836095333099,39.847900390625,0.0,3.0,7.0,17.0,6.0,6.0,1.01900005340576,1.0,12.0,1.32000005245209,1.67999994754791 +InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,3.47300505638123,47.6445007324219,0.0,3.0,9.0,16.0,6.0,6.0,1.86360001564026,1.0,11.0,1.90900003910065,1.78999996185303 +InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,0.950625002384186,17.7446002960205,3.0,4.0,0.0,13.0,0.0,0.0,-0.975000023841858,1.0,3.0,0.215000003576279,1.67999994754791 +InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,2.74034905433655,41.5595016479492,0.0,0.0,7.0,16.0,6.0,6.0,1.6554000377655,0.0,9.0,1.49300003051758,2.00999999046326 +InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,1.57954621315002,9.67249965667725,0.0,2.0,11.0,17.0,6.0,6.0,-1.25680005550385,1.0,11.0,1.54799997806549,1.57000005245209 +InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,1.40896904468536,16.2110996246338,2.0,4.0,0.0,11.0,0.0,0.0,-1.18700003623962,1.0,3.0,-1.27499997615814,1.46000003814697 +InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,2.75427222251892,55.3855018615723,4.0,6.0,6.0,28.0,6.0,6.0,1.65960001945496,3.0,12.0,2.61899995803833,2.55999994277954 +InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3,0.910116016864777,55.6199989318848,4.0,16.0,8.0,36.0,0.0,0.0,-0.953999996185303,10.0,15.0,2.92600011825562,2.33999991416931 +InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,2.68304395675659,60.3110008239746,4.0,17.0,5.0,44.0,0.0,0.0,-1.63800001144409,12.0,16.0,3.35999989509583,2.23000001907349 +InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.0837523564696312,48.3367004394531,4.0,5.0,7.0,25.0,6.0,6.0,0.289400011301041,4.0,11.0,2.61700010299683,2.45000004768372 +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%29,3.32734084129333,62.086799621582,0.0,6.0,10.0,24.0,6.0,6.0,1.82410001754761,2.0,14.0,2.31599998474121,1.89999997615814 +InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,0.0536385588347912,40.9931983947754,2.0,2.0,6.0,20.0,6.0,6.0,-0.231600001454353,1.0,9.0,0.785000026226044,2.23000001907349 +InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.875721633434296,26.4787998199463,4.0,6.0,0.0,14.0,0.0,0.0,0.935800015926361,3.0,5.0,2.45600008964539,1.67999994754791 +InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,2.38795208930969,38.0587005615234,0.0,0.0,0.0,25.0,0.0,0.0,1.54530000686646,0.0,9.0,2.27999997138977,2.23000001907349 +InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,3.11381316184998,20.7801990509033,3.0,5.0,0.0,15.0,0.0,0.0,-1.76460003852844,2.0,4.0,-0.984000027179718,1.57000005245209 +InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,0.306362241506577,8.33619976043701,0.0,2.0,13.0,17.0,6.0,6.0,-0.55349999666214,2.0,13.0,2.46499991416931,1.35000002384186 +InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,0.00214368989691138,44.2785987854004,0.0,2.0,10.0,19.0,6.0,6.0,-0.0463000014424324,2.0,11.0,1.01800000667572,2.00999999046326 +InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,6.10682964324951,42.8508987426758,12.0,13.0,1.0,36.0,0.0,0.0,-2.47119998931885,9.0,12.0,5.40500020980835,2.67000007629395 +InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.00217155995778739,2.88579988479614,0.0,3.0,9.0,14.0,6.0,6.0,-0.0465999990701675,1.0,9.0,2.89400005340576,1.78999996185303 +InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,1.06523036956787,32.6320991516113,5.0,8.0,2.0,20.0,0.0,0.0,1.0320999622345,1.0,7.0,1.05999994277954,2.11999988555908 +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,,,5.0,5.0,8.0,34.0,0.0,0.0,,4.0,16.0,2.61400008201599,2.00999999046326 +InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,0.534068644046783,55.9019012451172,0.0,0.0,12.0,21.0,12.0,12.0,0.730799973011017,1.0,13.0,1.79499995708466,2.55999994277954 +InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,4.52412891387939,29.3910007476807,7.0,8.0,0.0,25.0,0.0,0.0,-2.12700009346008,5.0,7.0,2.4909999370575,2.11999988555908 +InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,2.30493116378784,25.2765998840332,3.0,5.0,2.0,9.0,0.0,0.0,1.51820003986359,1.0,4.0,2.09899997711182,1.57000005245209 +InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,0.0116208400577307,48.7551002502441,0.0,2.0,10.0,22.0,6.0,6.0,-0.107799999415874,2.0,12.0,1.19900000095367,2.11999988555908 +InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,0.165160953998566,51.812801361084,0.0,2.0,10.0,19.0,6.0,6.0,0.406399995088577,2.0,12.0,1.34200000762939,1.89999997615814 +InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,2.28070402145386,67.9163970947266,0.0,3.0,16.0,26.0,12.0,12.0,1.51020002365112,3.0,17.0,2.125,2.55999994277954 +InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.764050781726837,39.8465003967285,0.0,0.0,7.0,17.0,6.0,6.0,0.874100029468536,0.0,10.0,1.067999958992,2.23000001907349 +InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.426539599895477,38.7876014709473,0.0,0.0,7.0,17.0,6.0,6.0,0.65310001373291,0.0,8.0,0.926999986171722,2.11999988555908 +InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,0.00861184019595385,44.9351005554199,0.0,4.0,11.0,20.0,6.0,6.0,0.092799998819828,2.0,12.0,0.936999976634979,1.89999997615814 +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%29,6.51474571228027,63.434398651123,0.0,5.0,10.0,32.0,6.0,6.0,2.5524001121521,3.0,15.0,3.13299989700317,2.45000004768372 +InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.0589518398046494,44.0559005737305,2.0,3.0,9.0,19.0,6.0,6.0,-0.242799997329712,1.0,10.0,0.119000002741814,2.11999988555908 +InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0743652880191803,49.567699432373,2.0,5.0,10.0,23.0,6.0,6.0,0.272700011730194,3.0,12.0,0.601000010967255,2.11999988555908 +InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,0.255328088998795,14.7952995300293,0.0,2.0,11.0,16.0,6.0,6.0,0.505299985408783,2.0,12.0,2.4300000667572,1.67999994754791 +InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,,,0.0,3.0,9.0,15.0,6.0,6.0,,1.0,9.0,2.18499994277954,1.89999997615814 +InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,0.971604466438293,22.3290004730225,4.0,5.0,0.0,16.0,0.0,0.0,-0.985700011253357,1.0,4.0,0.675000011920929,1.78999996185303 +InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.0571210011839867,9.17969989776611,0.0,2.0,11.0,16.0,6.0,6.0,-0.238999992609024,2.0,11.0,2.54500007629395,1.78999996185303 +InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,6.69360399246216,44.6702003479004,0.0,0.0,6.0,15.0,6.0,6.0,2.58719992637634,0.0,9.0,2.36199998855591,2.00999999046326 +InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,4.2435998916626,54.6547012329102,2.0,3.0,8.0,17.0,6.0,6.0,2.05999994277954,1.0,12.0,2.34200000762939,1.89999997615814 +InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,3.59405755996704,38.6879005432129,10.0,11.0,1.0,31.0,0.0,0.0,-1.89579999446869,7.0,10.0,3.85199999809265,2.45000004768372 +InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,0.317081600427628,39.8176002502441,0.0,3.0,10.0,17.0,6.0,6.0,0.563099980354309,1.0,10.0,1.31400001049042,1.89999997615814 +InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.0999824404716492,15.0410003662109,3.0,4.0,2.0,8.0,0.0,0.0,0.316199988126755,0.0,3.0,-0.231000006198883,1.67999994754791 +InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,0.821379661560059,47.6234016418457,2.0,5.0,10.0,22.0,6.0,6.0,0.906300008296967,3.0,12.0,1.65199995040894,2.11999988555908 +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%2Fs1,6.27151870727539,89.8442993164062,5.0,7.0,2.0,55.0,0.0,0.0,2.50430011749268,4.0,22.0,7.24399995803833,3.54999995231628 +InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,,,0.0,4.0,7.0,25.0,6.0,6.0,,1.0,10.0,3.46499991416931,2.23000001907349 +InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,1.18265628814697,38.6932983398438,2.0,3.0,0.0,24.0,0.0,0.0,-1.08749997615814,2.0,9.0,-1.30900001525879,1.78999996185303 +InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,13.2059564590454,50.6963996887207,4.0,10.0,4.0,10.0,0.0,0.0,3.6340000629425,1.0,9.0,4.4520001411438,1.24000000953674 +InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,5.20843696594238,55.1688003540039,3.0,7.0,6.0,25.0,6.0,6.0,2.28220009803772,4.0,13.0,1.80599999427795,2.45000004768372 +InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0943718403577805,17.6046009063721,2.0,4.0,0.0,9.0,0.0,0.0,0.307200014591217,1.0,3.0,0.266000002622604,1.46000003814697 +InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,1.96953153610229,30.9557991027832,0.0,0.0,6.0,12.0,6.0,6.0,1.40339994430542,0.0,6.0,2.08200001716614,2.11999988555908 +InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,4.83296251296997,55.1638984680176,0.0,0.0,7.0,13.0,6.0,6.0,2.19840002059937,0.0,10.0,2.99399995803833,1.67999994754791 +InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,4.6302433013916,64.8173980712891,0.0,2.0,14.0,24.0,12.0,12.0,2.15179991722107,2.0,15.0,2.26600003242493,2.77999997138977 +InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.266565680503845,35.464900970459,6.0,10.0,3.0,26.0,0.0,0.0,-0.516300022602081,6.0,9.0,2.62400007247925,2.11999988555908 +InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,7.0639009475708,46.7944984436035,3.0,9.0,0.0,27.0,0.0,0.0,2.65779995918274,2.0,8.0,3.41100001335144,2.23000001907349 +InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,0.0262764096260071,56.0421981811523,0.0,4.0,13.0,26.0,6.0,6.0,-0.162100002169609,4.0,15.0,0.460999995470047,2.00999999046326 +InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,1.03571331501007,26.4020004272461,6.0,8.0,3.0,20.0,0.0,0.0,-1.01769995689392,4.0,7.0,1.87999999523163,1.89999997615814 +InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.606996834278107,28.2206993103027,5.0,7.0,0.0,21.0,0.0,0.0,-0.779100000858307,2.0,6.0,1.51699995994568,2.00999999046326 +InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,2.40064024925232,24.8218994140625,6.0,7.0,0.0,21.0,0.0,0.0,-1.54939997196198,4.0,6.0,1.9889999628067,2.00999999046326 +InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.0737122520804405,21.706600189209,2.0,6.0,3.0,14.0,0.0,0.0,0.271499991416931,2.0,5.0,0.663999974727631,1.67999994754791 +InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.23078416287899,25.8570003509521,4.0,6.0,1.0,16.0,0.0,0.0,0.480399996042252,1.0,5.0,0.731000006198883,1.89999997615814 +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%29,1.33888041973114,35.7252006530762,0.0,5.0,6.0,33.0,6.0,6.0,-1.1570999622345,1.0,17.0,-0.279000014066696,1.78999996185303 +InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,0.00125315994955599,14.8741998672485,0.0,4.0,12.0,20.0,6.0,6.0,-0.0353999994695187,3.0,13.0,2.2409999370575,1.78999996185303 +InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,1.58911240100861,35.0635986328125,7.0,9.0,0.0,27.0,0.0,0.0,-1.26059997081757,5.0,8.0,2.85500001907349,2.23000001907349 +InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,6.10979509353638,44.511100769043,12.0,13.0,1.0,37.0,0.0,0.0,-2.47180008888245,9.0,12.0,4.98999977111816,2.67000007629395 +InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,3.48120975494385,55.3163986206055,4.0,5.0,7.0,28.0,6.0,6.0,1.86580002307892,2.0,12.0,3.28699994087219,2.55999994277954 +InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,6.12859535217285,48.9906005859375,2.0,2.0,8.0,19.0,6.0,6.0,2.47560000419617,2.0,10.0,2.72199988365173,2.33999991416931 +InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,1.54853141307831,62.1787986755371,0.0,2.0,9.0,14.0,6.0,6.0,1.24440002441406,0.0,11.0,2.42199993133545,1.78999996185303 +InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,1.03836095333099,39.847900390625,0.0,3.0,7.0,17.0,6.0,6.0,1.01900005340576,1.0,12.0,1.32000005245209,1.67999994754791 +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%2C1-2H3,18.5795478820801,75.2729034423828,4.0,4.0,13.0,29.0,6.0,6.0,-4.31040000915527,4.0,17.0,4.0939998626709,1.78999996185303 +InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,0.413191825151443,22.4853992462158,0.0,0.0,6.0,26.0,6.0,6.0,-0.642799973487854,2.0,13.0,3.64199995994568,2.23000001907349 +InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,2.18034744262695,17.8686008453369,2.0,4.0,0.0,12.0,0.0,0.0,-1.47660005092621,1.0,3.0,-1.34200000762939,1.46000003814697 +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%2C1-2H3,13.5306262969971,95.1718978881836,3.0,3.0,7.0,33.0,12.0,12.0,3.67840003967285,2.0,22.0,4.97800016403198,2.45000004768372 +InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,1.35536158084869,32.1264991760254,0.0,0.0,0.0,13.0,0.0,0.0,1.16419994831085,0.0,6.0,2.30599999427795,1.67999994754791 +InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,4.233717918396,44.9324989318848,0.0,1.0,8.0,16.0,6.0,6.0,2.0576000213623,0.0,10.0,1.63699996471405,2.11999988555908 +InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,3.03735184669495,25.2621994018555,2.0,5.0,2.0,6.0,0.0,0.0,1.74279999732971,0.0,4.0,2.64199995994568,1.35000002384186 +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%29,1.98584461212158,63.4287986755371,0.0,5.0,11.0,31.0,6.0,6.0,1.40919995307922,3.0,15.0,1.86500000953674,2.23000001907349 +InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.499707609415054,16.86669921875,0.0,0.0,0.0,13.0,0.0,0.0,-0.706900000572205,0.0,5.0,0.526000022888184,1.78999996185303 +InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0277555603533983,49.0793991088867,3.0,4.0,9.0,22.0,6.0,6.0,-0.166600003838539,2.0,11.0,0.372000008821487,2.23000001907349 +InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.0154256401583552,21.5445995330811,3.0,5.0,0.0,15.0,0.0,0.0,0.124200001358986,1.0,4.0,0.578999996185303,1.78999996185303 +InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.568817615509033,52.0564002990723,3.0,10.0,0.0,28.0,0.0,0.0,0.754199981689453,7.0,9.0,3.71399998664856,2.11999988555908 +InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.079185962677002,27.3862991333008,0.0,0.0,6.0,11.0,6.0,6.0,-0.281399995088577,0.0,6.0,-0.0410000011324883,1.89999997615814 +InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,2.40560102462769,23.5678005218506,5.0,6.0,0.0,19.0,0.0,0.0,-1.55099999904633,3.0,5.0,1.35300004482269,1.89999997615814 +InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,4.8651123046875,29.6690998077393,3.0,6.0,0.0,11.0,0.0,0.0,2.2056999206543,2.0,5.0,2.37899994850159,1.46000003814697 +InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,0.221276164054871,45.0168991088867,3.0,3.0,7.0,22.0,6.0,6.0,0.470400005578995,2.0,10.0,2.37100005149841,2.33999991416931 +InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,0.0189612898975611,27.659200668335,0.0,2.0,13.0,21.0,6.0,6.0,0.137700006365776,3.0,15.0,1.36099994182587,1.57000005245209 +InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,2.00732231140137,46.9721984863281,0.0,2.0,9.0,14.0,6.0,6.0,1.41680002212524,0.0,11.0,1.52999997138977,1.78999996185303 +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%29,2.88490223884583,58.6402015686035,3.0,5.0,9.0,22.0,6.0,6.0,1.6985000371933,2.0,13.0,2.10400009155273,2.00999999046326 +InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,3.37603878974915,27.7334995269775,7.0,8.0,0.0,24.0,0.0,0.0,-1.83739995956421,5.0,7.0,2.55800008773804,2.11999988555908 +InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,1.66952240467072,53.7331008911133,0.0,0.0,12.0,21.0,6.0,6.0,1.29209995269775,0.0,14.0,0.672999978065491,2.45000004768372 +InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,4.58302450180054,40.3881988525391,0.0,0.0,6.0,12.0,6.0,6.0,2.14079999923706,0.0,8.0,1.97000002861023,1.89999997615814 +InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,10.7518405914307,41.0373992919922,11.0,12.0,0.0,37.0,0.0,0.0,-3.27900004386902,9.0,11.0,4.76700019836426,2.55999994277954 +InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,1.6741771697998,40.8736000061035,0.0,2.0,8.0,14.0,6.0,6.0,1.29390001296997,1.0,10.0,1.12300002574921,1.89999997615814 +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,,,5.0,5.0,8.0,34.0,0.0,0.0,,4.0,16.0,3.06900000572205,2.00999999046326 +InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,3.09443283081055,62.1861000061035,0.0,0.0,13.0,23.0,12.0,12.0,1.75909996032715,2.0,14.0,2.16300010681152,2.67000007629395 +InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,2.20017886161804,57.7097015380859,6.0,7.0,8.0,33.0,6.0,6.0,-1.48329997062683,6.0,14.0,3.05200004577637,2.55999994277954 +InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,5.35968780517578,51.4261016845703,0.0,0.0,7.0,13.0,6.0,6.0,2.3150999546051,0.0,11.0,3.04299998283386,1.57000005245209 +InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.311363995075226,37.1136016845703,3.0,11.0,3.0,23.0,0.0,0.0,0.558000028133392,6.0,10.0,1.18900001049042,1.78999996185303 +InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,0.831196904182434,42.168701171875,0.0,1.0,9.0,19.0,6.0,6.0,0.911700010299683,0.0,11.0,0.25,2.00999999046326 +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%29,0.0541492886841297,58.051399230957,4.0,5.0,8.0,34.0,0.0,0.0,-0.232700005173683,4.0,16.0,3.06900000572205,2.11999988555908 +InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,2.99255394935608,41.6621017456055,4.0,11.0,3.0,30.0,0.0,0.0,-1.72990000247955,7.0,10.0,2.31599998474121,2.23000001907349 +InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,2.6153359413147,21.364200592041,0.0,3.0,0.0,5.0,0.0,0.0,1.6172000169754,0.0,3.0,2.07399988174438,1.24000000953674 +InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,0.524320781230927,59.8418006896973,2.0,5.0,10.0,29.0,6.0,6.0,0.72409999370575,4.0,14.0,2.15799999237061,2.33999991416931 +InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,2.85238313674927,40.2163009643555,0.0,1.0,8.0,16.0,6.0,6.0,1.68889999389648,0.0,9.0,1.48199999332428,2.23000001907349 +InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,1.65276730060577,45.9776000976562,3.0,8.0,0.0,22.0,0.0,0.0,1.28559994697571,3.0,7.0,2.87599992752075,1.89999997615814 +InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,1.26832640171051,38.212100982666,0.0,3.0,9.0,16.0,6.0,6.0,1.12619996070862,1.0,9.0,1.38800001144409,2.00999999046326 +InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,0.860256254673004,37.1203994750977,2.0,5.0,10.0,32.0,6.0,6.0,-0.927500009536743,3.0,16.0,,1.78999996185303 +InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,0.0384944416582584,73.9672012329102,4.0,7.0,12.0,42.0,6.0,6.0,-0.196199998259544,10.0,20.0,3.43499994277954,2.77999997138977 +InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.118542492389679,24.4801998138428,0.0,0.0,0.0,16.0,0.0,0.0,-0.344300001859665,0.0,6.0,-0.174999997019768,1.67999994754791 +InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,0.0711288899183273,36.8862991333008,2.0,2.0,6.0,17.0,6.0,6.0,-0.266699999570847,1.0,8.0,0.39300000667572,2.11999988555908 +InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,5.89906930923462,30.9454002380371,2.0,6.0,2.0,6.0,0.0,0.0,2.42880010604858,0.0,5.0,3.02600002288818,1.24000000953674 +InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,0.209306254982948,49.2346000671387,5.0,5.0,6.0,27.0,6.0,6.0,0.457500010728836,4.0,11.0,4.64499998092651,2.67000007629395 +InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,1.65559685230255,36.8432998657227,0.0,0.0,7.0,16.0,6.0,6.0,1.28670001029968,0.0,8.0,1.12699997425079,2.11999988555908 +InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,0.0982822477817535,71.4662017822266,0.0,3.0,17.0,28.0,12.0,12.0,0.313499987125397,3.0,18.0,1.42200005054474,2.45000004768372 +InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,1.77902245521545,50.815601348877,4.0,10.0,0.0,28.0,0.0,0.0,1.33379995822906,7.0,9.0,3.71399998664856,2.11999988555908 +InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.391500502824783,32.7098999023438,3.0,9.0,5.0,19.0,0.0,0.0,0.625699996948242,4.0,8.0,0.00499999988824129,1.78999996185303 +InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,1.84334933757782,52.703498840332,0.0,2.0,9.0,15.0,6.0,6.0,1.35769999027252,1.0,11.0,2.28399991989136,1.78999996185303 +InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.434808373451233,42.0397987365723,0.0,0.0,7.0,14.0,6.0,6.0,0.65939998626709,0.0,8.0,1.07700002193451,1.89999997615814 +InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,5.75616073608398,30.7637996673584,2.0,6.0,0.0,8.0,0.0,0.0,2.39919996261597,1.0,5.0,2.57599997520447,1.24000000953674 +InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,2.62699270248413,48.8568992614746,0.0,2.0,7.0,23.0,6.0,6.0,1.62080001831055,1.0,10.0,1.95299994945526,2.33999991416931 +InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.946145296096802,40.3573989868164,0.0,10.0,6.0,20.0,0.0,0.0,0.972699999809265,3.0,9.0,1.63300001621246,1.46000003814697 +InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,3.67834043502808,41.2440986633301,0.0,3.0,8.0,17.0,6.0,6.0,1.91789996623993,2.0,12.0,1.52100002765656,1.89999997615814 +InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,1.46168100833893,37.2775001525879,0.0,0.0,7.0,13.0,6.0,6.0,1.20899999141693,0.0,8.0,1.31200003623962,1.89999997615814 +InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,0.599385619163513,40.8443984985352,10.0,10.0,2.0,28.0,0.0,0.0,0.774200022220612,7.0,9.0,5.2979998588562,2.55999994277954 +InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.961772501468658,34.3196983337402,3.0,5.0,5.0,25.0,0.0,0.0,-0.980700016021729,3.0,11.0,2.36100006103516,2.23000001907349 +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%2C1-3H3,7.46218490600586,85.1666030883789,3.0,4.0,15.0,37.0,12.0,12.0,2.73169994354248,4.0,20.0,3.33800005912781,3.10999989509583 +InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.35319247841835,28.1501998901367,4.0,8.0,3.0,20.0,0.0,0.0,-0.594299972057343,4.0,7.0,1.59099996089935,1.89999997615814 +InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,0.417186796665192,38.882999420166,0.0,0.0,8.0,14.0,6.0,6.0,0.645900011062622,0.0,9.0,1.6599999666214,1.78999996185303 +InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,0.220430254936218,38.6699981689453,0.0,2.0,6.0,17.0,6.0,6.0,0.469500005245209,1.0,8.0,0.526000022888184,2.11999988555908 +InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.403352022171021,34.4981002807617,5.0,8.0,0.0,24.0,0.0,0.0,0.63510000705719,2.0,7.0,1.69400000572205,2.11999988555908 +InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,2.21206140518188,22.4529991149902,3.0,5.0,0.0,15.0,0.0,0.0,-1.48730003833771,1.0,4.0,-0.882000029087067,1.57000005245209 +InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.584613144397736,52.3466987609863,2.0,2.0,8.0,25.0,0.0,0.0,0.764599978923798,2.0,13.0,-0.247999995946884,1.78999996185303 +InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,3.0723078250885,45.4620018005371,0.0,2.0,8.0,14.0,6.0,6.0,1.75279998779297,1.0,10.0,1.58399999141693,1.89999997615814 +InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,1.32549166679382,41.2200012207031,3.0,4.0,6.0,21.0,6.0,6.0,-1.15129995346069,3.0,10.0,-0.381000012159348,2.11999988555908 +InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,1.15111446380615,16.4382991790771,0.0,2.0,0.0,5.0,0.0,0.0,1.07290005683899,0.0,2.0,1.51900005340576,1.35000002384186 +InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,3.64733600616455,44.9924011230469,2.0,8.0,0.0,22.0,0.0,0.0,1.90980005264282,5.0,7.0,2.99799990653992,1.89999997615814 +InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.0792422518134117,34.8680000305176,2.0,8.0,0.0,23.0,0.0,0.0,0.28150001168251,4.0,7.0,0.200000002980232,1.89999997615814 +InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.667652428150177,104.348098754883,0.0,3.0,9.0,14.0,6.0,6.0,0.817099988460541,1.0,10.0,2.72399997711182,1.67999994754791 +InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,1.69598531723022,29.8971996307373,4.0,7.0,1.0,19.0,0.0,0.0,1.30229997634888,1.0,6.0,0.931999981403351,2.00999999046326 +InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,0.293655604124069,60.4365997314453,0.0,2.0,11.0,29.0,6.0,6.0,-0.541899979114532,4.0,15.0,1.3309999704361,2.23000001907349 +InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,7.61649608612061,47.4226989746094,13.0,14.0,1.0,40.0,0.0,0.0,-2.75979995727539,10.0,13.0,5.55900001525879,2.77999997138977 +InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,1.10124039649963,23.4437999725342,6.0,6.0,0.0,20.0,0.0,0.0,-1.04939997196198,3.0,5.0,3.75399994850159,2.11999988555908 +InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,9.88976669311523,54.5499992370605,0.0,2.0,6.0,15.0,6.0,6.0,3.14479994773865,1.0,11.0,2.80200004577637,1.78999996185303 +InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.283662766218185,53.7678985595703,2.0,14.0,9.0,27.0,0.0,0.0,0.532599985599518,5.0,13.0,0.953999996185303,1.46000003814697 +InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,0.845848083496094,68.782096862793,0.0,2.0,14.0,23.0,12.0,12.0,0.919700026512146,2.0,16.0,0.896000027656555,2.45000004768372 +InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.939542472362518,43.7625007629395,0.0,0.0,1.0,27.0,0.0,0.0,0.969299972057343,0.0,12.0,2.12700009346008,2.45000004768372 +InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0427248887717724,34.5055999755859,0.0,0.0,7.0,14.0,6.0,6.0,0.206699997186661,0.0,7.0,0.535000026226044,2.00999999046326
\ No newline at end of file |