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

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InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,0.16666667163372,1.24813079833984,9.22469139099121,0.554880321025848,,0.467361837625504,0.0,4.35397911071777,0.249296993017197,0.681388914585114,6.75450992584229,-0.246836364269257,16.3718814849854,8.45763683319092,0.350694715976715,4.782310962677,-0.0536391399800777,6.84000015258789,7.0,0.0,3.61370658874512,4.4963264465332,0.114303968846798,0.0,1.0,1274.09997558594,1.0,0.800000011920929,-0.071491114795208,1.70994091033936,1454.19665527344,0.25,1977.39721679688,2.35476040840149,0.0,802.0,0.206168875098228,1799.701171875,1.45804238319397,3.81979632377625,2.32824087142944,1717.74694824219,0.0,0.444444447755814,4.0,4.62952470779419,102.0,6.47435474395752,0.636082768440247,0.0,2.93766689300537,1.63339912891388,2.10257887840271,1.0,1.64580571651459,305.0,0.0559016987681389,1.83555817604065,3.04879641532898,1301.06005859375,0.0600526407361031,2.0,0.072150856256485,30.3416557312012,12.6985683441162,0.0,0.0,2.0,27.0,0.333333343267441,25.1389274597168,6.92963314056396,0.0,6.18760967254639,37.5021171569824,1.0,3.24919033050537,35.7742614746094,14.7507123947144,0.144337564706802,0.5,9.3760290145874,1.0,1.95267963409424,32.7127952575684
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InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,0.0,0.0,1.73205077648163,,57.2000007629395,0.193335801362991,0.0,0.0,0.0,0.0,0.0,-0.145001843571663,4.0,0.0,0.0,0.0,0.0483339503407478,1.33333337306976,0.0,0.0,0.0,,0.0,0.0,0.0,88.1253967285156,0.0,1.0,0.0,0.0,69.4881134033203,0.0,62.2679405212402,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.5,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,3.03999996185303,0.0,0.0,0.0,49.5814971923828,2.78045749664307,1.5,0.0,0.0,0.0,0.0,26.5859260559082,1.60356748104095,0.0,0.327326834201813,5.32340717315674,2.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,0.0,0.0
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InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,0.232307806611061,2.86309313774109,6.53948402404785,0.757625222206116,,0.716129004955292,0.0,0.0,0.300349175930023,2.40738558769226,5.5490779876709,-0.558658480644226,14.0625,0.81649661064148,1.74768614768982,3.34803152084351,0.404795527458191,6.07438039779663,0.0,1.0,2.1934506893158,3.76923084259033,-0.377963572740555,1.0,0.0,1121.36865234375,3.0,0.800000011920929,0.273106426000595,2.52608823776245,1267.97473144531,0.335410207509995,1659.59936523438,1.46130645275116,0.650697648525238,471.0,0.0395284704864025,1393.51989746094,0.777895987033844,3.23994326591492,1.53326976299286,1041.43579101562,0.0,0.444444447755814,0.0,3.72170567512512,76.0,2.95650362968445,0.117851130664349,2.0,0.696238338947296,4.84628915786743,0.5,1.0,4.73431158065796,220.0,0.079056940972805,2.88943338394165,1.22054314613342,601.099975585938,0.120451420545578,1.0,0.159559890627861,43.8515243530273,12.3805389404297,0.0,0.0,0.0,21.0,0.57235711812973,40.168758392334,9.28397274017334,0.0,10.0856027603149,56.9230194091797,1.0,8.24663734436035,42.0769119262695,12.1817979812622,0.096225045621395,0.0,7.54215383529663,1.0,4.28214693069458,33.4333229064941
InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,0.0833333358168602,0.409326761960983,4.40548419952393,0.816319525241852,32.6699981689453,0.115254864096642,0.0,3.30192732810974,0.131445854902267,0.162500277161598,3.509202003479,-0.0475583486258984,9.09090900421143,5.65685415267944,0.048956498503685,2.18823194503784,0.0221574641764164,4.13265323638916,6.0,0.0,1.62847018241882,2.5,-0.023359015583992,0.0,0.0,452.202880859375,0.0,0.75,-0.023189190775156,0.237529680132866,495.525665283203,0.0,615.223083496094,0.95981514453888,0.0,160.0,0.0333333350718021,517.897277832031,0.396574229001999,1.49750399589539,0.6910440325737,277.186370849609,1.0,0.428571432828903,4.0,1.6887115240097,50.0,1.85322630405426,0.117851130664349,0.0,1.15470051765442,0.422969400882721,0.333333343267441,0.0,0.37721773982048,113.0,0.0,0.314856290817261,0.63245552778244,214.039993286133,0.0277777779847383,0.0,0.0229216124862432,13.9964895248413,5.99004125595093,0.0,0.0,2.0,13.0,0.0,12.8276100158691,3.06374406814575,0.0,2.08167314529419,16.3817768096924,1.0,1.32276964187622,15.4924955368042,8.26758480072021,0.0,0.0,5.23638200759888,1.0,0.703969180583954,9.7445249557495
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InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,0.12359693646431,1.15106785297394,6.71815967559814,0.875243008136749,50.189998626709,0.351704865694046,1.0,2.40685200691223,0.321635603904724,0.612984657287598,5.21746969223022,-0.120316907763481,11.484375,10.3580589294434,0.373950779438019,4.60364437103271,-0.022724574431777,4.47258996963501,0.0,0.0,3.54362607002258,2.24000000953674,-0.166245371103287,0.0,2.0,1003.21527099609,0.0,0.75,0.231123596429825,0.600024223327637,1179.29602050781,0.0,1657.2158203125,2.18626070022583,0.0,334.0,0.0849360674619675,1635.85534667969,1.60719788074493,2.62310361862183,1.27157127857208,1195.46789550781,0.0,0.428571432828903,4.0,4.58098888397217,78.0,6.3558669090271,0.303080826997757,0.0,0.0,1.02386450767517,7.03056669235229,1.0,1.37711954116821,169.0,0.0,1.59996509552002,0.0,231.050003051758,0.0394672341644764,0.0,0.0965886190533638,32.3344345092773,8.87986373901367,0.5,1.0,3.0,24.0,0.0,20.9000301361084,4.82013893127441,1.0,3.79642915725708,32.7441596984863,1.0,2.50419282913208,36.2423324584961,10.9996356964111,0.0,0.0,7.09222412109375,0.0,1.75336956977844,37.762939453125
InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,0.0555555559694767,1.7229015827179,6.88522672653198,0.773333072662354,69.5899963378906,0.504551112651825,0.0,0.333333343267441,0.205950379371643,0.954301357269287,5.65634155273438,-0.385308176279068,14.0625,5.65685415267944,0.489313811063766,3.40952301025391,0.310848027467728,5.55765581130981,6.0,1.0,2.6831591129303,3.49519896507263,-0.241101905703545,1.0,3.0,1016.98089599609,3.0,1.0,-0.0259905904531479,1.4627867937088,1153.85168457031,0.111803397536278,1558.91845703125,1.53990840911865,1.5,434.0,0.145718693733215,1490.85278320312,0.797337174415588,3.75468635559082,1.80055010318756,1102.97241210938,0.0,0.5,2.0,4.28588771820068,78.0,5.41668701171875,0.284517794847488,0.0,0.730296730995178,2.77381730079651,3.30192732810974,0.0,2.73961186408997,194.0,0.0,3.03362774848938,1.48600459098816,336.079986572266,0.020833333954215,0.0,0.0793735086917877,53.2398338317871,12.3475112915039,0.0,0.0,4.0,24.0,0.0,36.0421905517578,7.66249656677246,0.0,6.97092723846436,50.1037330627441,0.0,5.08245897293091,57.1789360046387,12.3449354171753,0.0,0.0,7.4148325920105,0.0,2.40399289131165,49.269718170166
InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,0.0833333358168602,2.41595697402954,9.36729717254639,0.815859735012054,74.3000030517578,0.416964501142502,0.0,3.30192732810974,0.131445854902267,1.37274444103241,5.90552663803101,-0.359250247478485,17.0526313781738,5.65685415267944,0.431366205215454,3.81332755088806,0.250029951334,6.18549346923828,5.0,0.0,3.52311825752258,4.79500532150269,0.0220525972545147,0.0,2.0,1790.22680664062,0.0,1.0,-0.319171071052551,2.69251680374146,2063.91381835938,0.326488703489304,2894.41381835938,1.87506985664368,0.0,664.0,0.411673933267593,2880.67236328125,0.97091519832611,4.77382040023804,3.33321189880371,2615.27783203125,0.0,0.5,4.0,5.46258783340454,96.0,8.59252643585205,0.934867918491364,1.0,2.86494064331055,2.97250461578369,0.333333343267441,0.0,3.92145895957947,239.0,0.0,5.52895736694336,1.56827390193939,682.090026855469,0.0277777779847383,0.0,0.0402003787457943,50.4519729614258,13.2579307556152,0.5,0.0,2.0,28.0,0.0,37.1067924499512,7.40593099594116,0.0,7.9176812171936,77.688591003418,2.0,4.49834871292114,52.1278686523438,14.8449354171753,0.0,0.0,8.53752899169922,2.0,3.18651390075684,61.1453018188477
InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.20412415266037,0.829344630241394,4.7961802482605,0.726026296615601,0.0,0.0,0.0,15.6903028488159,0.117851130664349,0.320750147104263,3.96632647514343,0.0,8.59171581268311,9.4902057647705,0.185185179114342,3.21114253997803,0.0,4.296875,10.0,0.0,2.55807828903198,2.25,0.0,0.0,0.0,707.348266601562,0.0,0.75,0.0,0.16666667163372,789.162780761719,0.0,987.413391113281,1.17851126194,0.0,198.0,0.0277777779847383,853.910400390625,0.833333313465118,0.942809045314789,0.333333343267441,564.817626953125,0.0,0.428571432828903,10.0,1.5,58.0,1.88561809062958,0.0833333358168602,0.0,0.0,0.38490018248558,1.0,0.0,0.5,140.0,0.0,0.513200223445892,0.0,397.0,0.0641500279307365,0.0,0.0320750139653683,12.0,6.77350282669067,0.0,0.0,2.0,14.0,0.0,13.0,4.07136726379395,0.0,2.73205089569092,16.0,0.0,1.88091146945953,14.0,8.22576808929443,0.0,0.0,5.96632671356201,0.0,1.26120591163635,10.0
InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,0.138888895511627,2.29146075248718,8.78791236877441,0.869909763336182,42.5200004577637,0.269040733575821,0.0,4.67853116989136,0.319444447755814,1.36948323249817,7.05129194259644,-0.0588252022862434,15.3900003433228,12.8784227371216,0.630745947360992,5.19205951690674,-0.0105730900540948,5.78000020980835,12.0,0.0,4.00021934509277,3.19113564491272,-0.0523757971823215,0.0,4.0,1811.25793457031,0.0,1.0,-0.0357447862625122,1.2711638212204,2128.53686523438,0.0361295826733112,3058.81372070312,2.62926650047302,0.0,672.0,0.344117164611816,3100.12768554688,1.21674132347107,4.73345041275024,2.16865420341492,2486.38891601562,0.0,0.5,6.0,6.60638332366943,100.0,9.3353271484375,0.814938127994537,0.0,0.0,2.61526226997375,4.86291837692261,0.0,3.14166283607483,294.0,0.0,4.27630472183228,0.0,334.070007324219,0.0486111119389534,0.0,0.144516557455063,57.5277061462402,12.6832818984985,0.5,0.0,6.0,32.0,0.0,36.2593193054199,7.31895685195923,0.0,6.39008474349976,54.3958778381348,2.0,4.74743032455444,71.5430374145508,14.2067422866821,0.0,0.0,8.81940460205078,0.0,3.12286019325256,63.2122230529785
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.144337564706802,0.0441941730678082,2.38962864875793,0.478016197681427,59.939998626709,0.143685355782509,0.0,0.0,0.0,0.0,1.64384686946869,-0.117957346141338,4.16666650772095,0.5,0.0,1.12993609905243,0.0580769814550877,1.63265311717987,0.0,0.0,0.288675129413605,0.979591846466064,-0.0119623141363263,0.0,0.0,212.850067138672,0.0,0.5,0.0,0.0625,221.123748779297,0.0,248.555191040039,0.0,0.0,26.0,0.0,56.8419914245605,0.0,0.40824830532074,0.288675129413605,0.0,0.0,0.333333343267441,0.0,0.433012694120407,26.0,0.0,0.0,0.0,0.0,0.0754441767930984,0.0,1.0,0.0662912577390671,29.0,0.0441941730678082,0.0,0.0,114.040000915527,0.0220970865339041,1.0,0.0,7.43995237350464,3.20710682868958,0.0,0.0,0.0,2.0,0.0,7.19091415405273,1.70710682868958,0.0,1.03033006191254,8.77232265472412,0.0,0.566941738128662,2.52617335319519,4.40577745437622,0.144337564706802,1.88988161087036,2.8938467502594,0.0,0.309359222650528,0.0
InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,0.170103460550308,1.75979053974152,10.0018424987793,0.83219850063324,46.6100006103516,0.47928249835968,0.0,9.75809478759766,0.24753525853157,0.862528026103973,8.31307792663574,-0.287081509828568,20.3136005401611,15.8459873199463,0.442169219255447,6.57124948501587,0.0442177765071392,9.62975788116455,9.0,0.0,4.93246650695801,5.25,0.105088397860527,0.0,0.0,1609.12536621094,1.0,1.0,-0.207697778940201,0.768739402294159,1857.9052734375,0.0,2543.49389648438,2.80748152732849,0.0,1272.0,0.153112486004829,2769.869140625,1.69267928600311,3.85157823562622,1.56160545349121,2663.30249023438,0.0,0.5,8.0,6.32007503509521,118.0,9.33304405212402,0.472972095012665,0.0,5.97701930999756,1.55912888050079,7.93769073486328,2.0,2.27691268920898,393.0,0.0,2.77243638038635,8.3903112411499,1752.0400390625,0.0561312772333622,1.0,0.081551268696785,26.6833953857422,14.5752172470093,0.200000002980232,2.0,4.0,38.0,0.63245552778244,26.8269233703613,7.95386600494385,0.0,5.86566495895386,37.1551361083984,2.0,4.0768575668335,41.9304084777832,17.6898708343506,0.0,0.0,11.4515962600708,1.0,2.85160541534424,42.9856605529785
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InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,0.364276707172394,3.12132024765015,0.770122289657593,24.0599994659424,0.0592663437128067,,5.29643678665161,0.0,0.213388353586197,1.95710682868958,-0.00691558886319399,10.0,0.0,0.119638346135616,1.20710682868958,-0.0337733179330826,9.0,0.0,,0.728553414344788,9.14285755157471,0.00616881065070629,,,420.019256591797,,0.800000011920929,0.00406665913760662,0.0,392.238128662109,0.0,350.513763427734,0.426776707172394,0.0,165.0,0.0,302.890960693359,0.239276692271233,0.0,0.0,253.846069335938,,0.444444447755814,0.0,0.0,34.0,0.0,0.0,,3.37623620033264,0.0,0.0,0.0,0.0,122.0,0.0,0.0,0.0,751.02001953125,0.0,6.0,0.0,10.7199764251709,7.24264049530029,0.0,0.0,0.0,7.0,0.0,9.6923589706421,4.37132024765015,,2.56066012382507,8.66474056243896,,1.43566012382507,7.66474103927612,7.65685415267944,0.0,1.0,4.91421365737915,,0.70710676908493,6.66474103927612
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InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.0833333358168602,0.636608183383942,5.38323068618774,0.702086925506592,52.5999984741211,0.562051951885223,0.0,3.96540641784668,0.096225045621395,0.255171269178391,4.62456274032593,-0.391043871641159,12.0714282989502,6.87156677246094,0.105044350028038,3.2067391872406,0.231138527393341,5.77777767181396,4.0,0.0,2.44273996353149,2.99432897567749,-0.0625985562801361,0.0,0.0,651.363159179688,2.0,0.75,-0.306934177875519,0.227670907974243,729.574279785156,0.0,945.051940917969,1.28027105331421,0.200000002980232,295.0,0.0448895953595638,945.112548828125,0.625942349433899,2.08355402946472,0.743570029735565,727.098876953125,0.0,0.428571432828903,4.0,3.09615325927734,64.0,4.18144035339355,0.248005643486977,0.0,1.61641240119934,0.529799103736877,3.96540641784668,2.0,0.661310255527496,148.0,0.0,0.67640632390976,2.41710042953491,394.040008544922,0.0277777779847383,0.0,0.0277777779847383,17.0978755950928,7.9423942565918,0.200000002980232,2.0,2.0,20.0,1.26491105556488,15.9925518035889,3.96034336090088,0.0,2.52874708175659,20.8773059844971,2.0,1.73768270015717,23.3209190368652,10.5520420074463,0.0,0.0,6.70190715789795,0.0,1.05902874469757,21.9851036071777
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InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,0.253436774015427,2.1231734752655,11.2046709060669,0.888930380344391,,0.711455285549164,0.0,15.5708599090576,0.325880169868469,1.13411295413971,9.59919834136963,-0.409012377262115,21.7027339935303,23.84543800354,0.695627570152283,7.59811925888062,-0.0707837417721748,10.6837606430054,11.0,0.0,6.24378967285156,5.75778532028198,0.278423577547073,0.0,1.0,1862.4814453125,3.0,1.0,-0.245933249592781,0.710176825523376,2163.16943359375,0.0,2951.74438476562,3.96862125396729,0.434126824140549,1836.0,0.0883537232875824,3135.26538085938,2.87758421897888,3.75809693336487,1.49379348754883,2883.888671875,0.0,0.5,7.0,5.59574365615845,136.0,7.62748765945435,0.337267220020294,0.0,3.42771625518799,1.4532151222229,6.64349460601807,2.0,1.782719373703,523.0,0.0,1.9645448923111,2.85837030410767,1899.06005859375,0.0974775850772858,4.0,0.0998776853084564,38.1706161499023,16.1613292694092,0.0,1.0,5.0,42.0,0.458566069602966,33.7749366760254,9.06597995758057,0.0,6.50876235961914,46.2801399230957,1.0,4.69231748580933,49.722240447998,19.2254047393799,0.0,0.0,13.1177234649658,1.0,3.0910267829895,44.6050262451172
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InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,0.0,0.728197395801544,5.98896408081055,0.776450276374817,54.5699996948242,0.739598512649536,0.0,0.0,0.0,0.27329483628273,3.98449015617371,-0.663879036903381,13.0,0.0,0.0,1.58406031131744,0.540416538715363,4.48148155212402,0.0,1.0,1.17221164703369,4.15224933624268,-0.281187504529953,0.0,2.0,793.076232910156,3.0,1.0,-0.161739096045494,3.33353495597839,858.232055664062,0.747574687004089,1088.31823730469,0.433012694120407,1.5,248.0,1.32844984531403,851.012023925781,0.0,3.93712306022644,2.49692630767822,579.505065917969,0.0,0.5,0.0,3.31286859512329,60.0,3.70475006103516,0.61237245798111,0.0,0.0,5.41833448410034,0.0,0.0,3.47051763534546,114.0,0.0,3.11068367958069,0.5,205.089996337891,0.0,0.0,0.0,123.689979553223,11.5772085189819,0.0,0.0,0.0,17.0,1.5,37.9461097717285,5.68663454055786,0.0,6.61643362045288,95.7728805541992,1.0,4.15257549285889,131.981796264648,10.6986703872681,0.0,0.0,5.74914741516113,0.0,1.05312252044678,65.9625015258789
InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,1.1016058921814,2.31452298164368,13.0147409439087,0.81541633605957,59.3199996948242,0.631684482097626,0.0,10.2044124603271,1.40459990501404,1.10724103450775,9.9403142929077,-0.288121998310089,23.6586894989014,19.6294040679932,0.525345504283905,7.96026802062988,-0.061634935438633,10.0799999237061,12.0,0.0,6.40257167816162,5.82579278945923,0.16561795771122,0.0,2.0,1826.70385742188,2.0,0.875,-0.136566579341888,1.84618031978607,2142.56469726562,0.16666667163372,2762.05981445312,3.88840484619141,0.200000002980232,2425.0,0.225947737693787,2703.07104492188,2.62241744995117,4.8864049911499,2.70853662490845,2595.4443359375,0.0,0.466666668653488,8.0,7.09278106689453,152.0,9.59420013427734,0.483302026987076,0.0,2.40250897407532,2.49684023857117,9.42908191680908,2.0,2.70376133918762,703.0,0.407229274511337,3.17473649978638,3.86244177818298,1589.06994628906,0.576754927635193,0.0,0.640931010246277,48.6109466552734,17.2459125518799,0.0,2.0,4.0,42.0,0.534522473812103,37.3119049072266,9.64611625671387,0.0,8.33999919891357,58.3771896362305,1.0,5.13575649261475,52.5467910766602,21.1814346313477,0.496193736791611,0.0,13.7344188690186,0.0,3.31092739105225,55.7862701416016
InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,0.315898060798645,1.28845059871674,9.59767055511475,0.663981854915619,,0.574943542480469,0.0,1.98270320892334,0.603152692317963,0.822535634040833,6.91688203811646,-0.414250105619431,17.3553714752197,9.84980869293213,0.364492654800415,6.49101209640503,0.399855703115463,7.05078125,6.0,0.0,4.12562656402588,4.05000019073486,-0.441376090049744,0.0,2.0,1388.92944335938,0.0,1.0,0.21503446996212,0.995753526687622,1622.19384765625,0.0,2274.90991210938,3.07228994369507,0.0,915.0,0.0752226859331131,2192.85986328125,1.65272998809814,3.65136551856995,2.06331372261047,2039.75610351562,1.0,0.5,3.0,6.79193878173828,108.0,8.59389019012451,0.37306547164917,0.0,1.06365919113159,1.27205157279968,6.05824279785156,3.0,1.86974239349365,333.0,0.0353553406894207,1.92393565177917,2.97564768791199,805.080017089844,0.0882791131734848,1.0,0.145135462284088,39.8288803100586,12.8896455764771,0.696238338947296,1.0,3.0,32.0,0.0,28.2292327880859,6.92212057113647,1.0,5.62123441696167,44.6234588623047,2.0,3.12200856208801,44.5125389099121,15.7316865921021,0.078567422926426,0.0,9.79060173034668,2.0,2.39520812034607,56.1704788208008
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InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,0.0,0.0,2.18252205848694,,70.0,0.383322209119797,0.0,0.0,0.0,0.0,0.866025388240814,-0.331193804740906,6.0,0.0,0.0,0.577350258827209,0.191814437508583,3.20000004768372,0.0,0.0,0.0,5.33333349227905,-0.0394734553992748,0.0,0.0,74.9427642822266,1.0,1.0,-0.0128082726150751,0.111803397536278,65.1851119995117,0.0,53.243824005127,0.0,0.0,32.0,0.0,34.7199935913086,0.0,0.288675129413605,0.40824830532074,18.3927516937256,0.0,0.5,0.0,0.288675129413605,20.0,0.0,0.0,0.0,1.0,0.079056940972805,0.0,0.0,0.079056940972805,31.0,0.0,0.0,0.0,114.040000915527,0.0,1.0,0.0,13.9738206863403,4.47081708908081,0.5,0.0,0.0,3.0,1.0,12.6378469467163,2.8913471698761,1.0,1.5194103717804,9.23433876037598,1.0,0.803438544273376,5.24302339553833,4.99156379699707,0.0,0.0,2.77005553245544,0.0,0.370425850152969,2.66418385505676
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InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,0.0833333358168602,0.562857329845428,5.13946437835693,0.7638800740242,46.5299987792969,0.326969474554062,0.0,5.03405094146729,0.131445854902267,0.239338234066963,3.87827062606812,-0.202349692583084,11.0769233703613,8.10121250152588,0.0983586758375168,2.6167004108429,0.0776524692773819,5.671875,5.0,0.0,2.04807662963867,3.70370364189148,-0.00718582887202501,0.0,0.0,577.852966308594,1.0,0.800000011920929,-0.00793563667684793,0.199535593390465,622.098754882812,0.0,752.699890136719,1.20447516441345,0.0,274.0,0.0138888889923692,669.858520507812,0.514425337314606,1.42846834659576,0.6910440325737,463.675109863281,0.0,0.444444447755814,4.0,1.67441380023956,58.0,2.04430079460144,0.117851130664349,0.0,1.53778803348541,0.327908039093018,1.31037068367004,1.0,0.329024136066437,172.0,0.0,0.336629718542099,0.552604734897614,469.029998779297,0.0277777779847383,2.0,0.0263114888221025,15.3234071731567,7.48732471466064,0.16666667163372,1.0,2.0,15.0,0.577350258827209,14.3283681869507,4.19900417327881,1.0,2.68279314041138,18.434928894043,1.0,1.54028749465942,17.6567363739014,9.6817979812622,0.0,0.0,6.23638200759888,0.0,0.875606000423431,12.9925518035889
InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,0.0,0.0,3.0,0.616914629936218,0.0,0.222923904657364,0.0,0.0,0.0,0.0,0.0,-0.173871904611588,5.0,0.0,0.0,0.0,0.0624099485576153,1.0,0.0,0.0,0.0,,0.0,0.0,3.0,198.49528503418,0.0,1.0,0.0,1.4578629732132,189.3271484375,0.275510191917419,190.608612060547,0.0,0.0,16.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.5,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,4.03999996185303,0.0,0.0,0.0,29.6403045654297,4.27964496612549,0.0,0.0,0.0,0.0,0.0,10.4369974136353,1.88982236385345,0.0,2.57142853736877,40.1453018188477,0.0,0.0,0.0,4.5,0.0,0.0,2.0,0.0,0.0,0.0
InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,0.0833333358168602,0.630167424678802,7.55258321762085,0.811499059200287,35.8300018310547,0.475821405649185,0.0,3.53277564048767,0.100592233240604,0.270296722650528,4.85074377059937,-0.373039305210114,14.0625,5.77497339248657,0.14745432138443,3.08958840370178,0.25887194275856,5.55765581130981,0.0,0.0,2.51276445388794,4.42361116409302,-0.10073284059763,0.0,0.0,706.29638671875,0.0,1.0,-0.117929123342037,0.560337424278259,784.760131835938,0.0134987309575081,1021.42913818359,1.39882230758667,0.0,457.0,0.080435648560524,933.098510742188,1.07689714431763,3.39971566200256,2.283522605896,731.449401855469,1.0,0.5,4.0,3.26556587219238,78.0,4.3537712097168,0.668714940547943,0.0,1.40537643432617,0.73736035823822,1.19055080413818,1.0,0.559092283248901,200.0,0.0,0.601892173290253,1.65096366405487,489.059997558594,0.0277777779847383,0.0,0.0263114888221025,22.0005779266357,8.7849349975586,0.0,0.0,2.0,21.0,0.0,18.9083728790283,4.42716836929321,1.0,3.35431790351868,31.0507774353027,0.0,1.80258059501648,26.3179130554199,12.3449354171753,0.0,0.0,7.30354881286621,1.0,0.967251718044281,21.8196353912354
InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,0.0,2.96262621879578,4.76776695251465,0.52244621515274,86.7099990844727,0.286580353975296,0.0,2.89720273017883,0.0,1.43813097476959,3.12132024765015,-0.242748066782951,13.0,0.0,0.740656554698944,2.18566012382507,0.2088283598423,7.40816307067871,0.0,1.0,1.45710682868958,6.12244892120361,-0.118126168847084,0.0,0.0,790.868957519531,1.0,1.0,-0.00190092669799924,1.09599328041077,822.57568359375,0.16778901219368,928.455749511719,0.592830061912537,0.0,276.0,0.0,893.053466796875,0.301776707172394,1.43566012382507,0.926776707172394,784.805786132812,0.0,0.5,0.0,2.17049503326416,52.0,2.00888347625732,0.0,2.0,4.15736055374146,1.8405876159668,0.0,0.0,2.75828766822815,138.0,0.0,2.76215481758118,0.0,805.049987792969,0.0,5.0,0.0,32.4548568725586,10.4726762771606,0.0,0.0,0.0,14.0,0.5,32.3120613098145,7.33403301239014,0.0,6.33054780960083,39.5359992980957,1.0,5.16705656051636,30.4156894683838,10.1568546295166,0.0,0.0,6.1819806098938,0.0,3.89250564575195,25.4972801208496
InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,0.493120849132538,1.42742276191711,8.35424041748047,0.894833862781525,,0.61980938911438,0.0,4.87876176834106,0.789246201515198,0.812174081802368,6.66306924819946,-0.47565495967865,13.0050001144409,12.2839937210083,0.47149869799614,6.06377601623535,0.274719446897507,4.83555555343628,5.0,0.0,4.66369438171387,2.40000009536743,-0.10408503562212,0.0,0.0,981.357421875,2.0,1.0,0.0108337011188269,0.55030745267868,1186.80590820312,0.0119047621265054,1728.79443359375,3.0883526802063,0.5,555.0,0.104725830256939,1542.90002441406,2.16496467590332,3.24401473999023,1.94868838787079,1354.5654296875,0.0,0.5,3.0,5.9260950088501,100.0,8.07156562805176,0.247193872928619,0.0,0.0,1.15677285194397,5.67623996734619,0.0,1.69709599018097,246.0,0.10416666418314,1.81945860385895,0.0,594.059997558594,0.145582914352417,2.0,0.162817075848579,23.2730026245117,9.32060432434082,0.0,0.0,3.0,27.0,0.0,22.9904937744141,5.5963716506958,0.0,4.34232664108276,38.5317687988281,0.0,3.23851728439331,31.6523418426514,12.7507123947144,0.201184466481209,0.0,8.60528469085693,0.0,2.42321848869324,31.0123291015625
InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,0.0,0.354670852422714,4.11573791503906,0.634630382061005,94.0,0.417277187108994,0.0,0.0,0.0,0.0,2.608154296875,-0.369916975498199,10.0,0.0,0.0,1.5242737531662,0.349547892808914,4.0,0.0,1.0,0.577350258827209,3.70247936248779,-0.282145082950592,0.0,0.0,367.042053222656,1.0,0.666666686534882,0.11801590025425,0.587174296379089,374.647430419922,0.0612678863108158,444.134765625,0.0,0.0,122.0,0.0,382.892211914062,0.0,1.94841480255127,1.33502495288849,268.755554199219,1.0,0.400000005960464,0.0,2.64946508407593,42.0,1.86913502216339,0.0,1.0,0.0,1.01645171642303,0.0,1.0,1.08075726032257,70.0,0.0,0.594219148159027,1.19055080413818,271.059997558594,0.0,0.0,0.0,24.4615612030029,7.10682487487793,0.25,1.0,0.0,11.0,0.70710676908493,24.2630100250244,4.25034856796265,1.0,3.18897604942322,26.8959255218506,1.0,2.13226652145386,20.346492767334,8.19867038726807,0.0,0.0,4.53782272338867,0.0,1.02398812770844,15.4393062591553
InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,0.136082768440247,1.30798602104187,11.3438882827759,0.868036210536957,80.6699981689453,0.671149611473083,0.0,4.52188587188721,0.276854544878006,0.613401293754578,7.9840874671936,-0.316678464412689,20.3136005401611,14.4383792877197,0.331163734197617,6.15186405181885,0.0776693597435951,8.13148307800293,10.0,0.0,5.14406204223633,5.25,0.0330509319901466,0.0,1.0,1216.50219726562,1.0,1.0,-0.3865966796875,0.727733850479126,1424.49877929688,0.0134987309575081,1982.07556152344,3.12564563751221,0.0,1421.0,0.116858467459679,2007.41613769531,2.19868588447571,5.11621618270874,3.05568814277649,1684.88427734375,0.0,0.5,6.0,6.55718564987183,124.0,9.29257202148438,0.878584921360016,0.0,0.0,1.24337410926819,6.48384094238281,1.0,1.37565720081329,465.0,0.0,1.51420867443085,0.0,472.100006103516,0.0481125228106976,0.0,0.0817336365580559,40.4512176513672,12.2593088150024,1.62865054607391,1.0,6.0,38.0,0.730296730995178,31.2985782623291,6.53469562530518,1.0,4.89344024658203,51.6930084228516,3.0,3.17750811576843,52.8098297119141,18.0685501098633,0.0,0.0,11.0912427902222,0.0,2.01516962051392,49.9362373352051
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%29,0.151374712586403,0.969816863536835,6.14849710464478,0.73384690284729,41.8199996948242,0.27905410528183,0.0,8.73702907562256,0.251375645399094,0.464180260896683,5.12524175643921,-0.258491635322571,11.484375,11.1401453018188,0.250395506620407,4.04780149459839,0.199997544288635,5.36507940292358,8.0,,3.36411070823669,2.76543211936951,-0.0879223123192787,,,846.215026855469,1.0,1.0,0.00060497474623844,0.255252510309219,968.264526367188,0.0,1294.69812011719,2.09264492988586,0.0,362.0,0.0410666055977345,1243.97448730469,1.38631558418274,1.81439781188965,0.75809121131897,913.325561523438,1.0,0.5,7.0,2.83498930931091,74.0,3.97108125686646,0.136082768440247,,1.07576775550842,0.570337891578674,3.14734530448914,1.0,0.765579283237457,194.0,0.0,0.857429087162018,1.01626551151276,519.030029296875,0.0518340393900871,0.0,0.0675251036882401,16.9089260101318,8.3441276550293,0.0,0.0,1.0,21.0,0.5,17.3286457061768,4.62404251098633,1.0,3.08552765846252,23.5455856323242,0.0,2.14216327667236,23.1587371826172,10.6733617782593,0.0,0.0,7.30886173248291,0.0,1.42868208885193,18.9928302764893
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.102062076330185,0.31843826174736,2.74318218231201,0.44438824057579,0.0,0.0253398139029741,,6.08364343643188,0.102062076330185,0.0727392956614494,1.89384686946869,-0.00822960771620274,5.14285707473755,3.04182171821594,0.0,1.30671286582947,-0.0041178073734045,2.34375,6.0,,0.901047587394714,1.5,-0.000310150673612952,,,338.915740966797,,0.333333343267441,-1.23409672596608e-05,0.188982233405113,351.276214599609,0.0,386.591156005859,0.20412415266037,0.0,42.0,0.0,229.686569213867,0.0,0.40824830532074,0.288675129413605,38.188850402832,,0.25,5.0,0.433012694120407,30.0,0.40824830532074,0.0,,0.0,0.218217894434929,0.0,0.0,0.188982233405113,45.0,0.0,0.145478591322899,0.0,102.01000213623,0.0320750139653683,0.0,0.0363696478307247,14.7127532958984,4.5206446647644,0.0,0.0,1.0,5.0,0.0,8.95173740386963,2.4776303768158,,1.73200392723083,11.9034748077393,,0.985086858272552,8.90347480773926,5.11288404464722,0.0,0.0,3.3938467502594,,0.560145676136017,2.95173740386963
InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,0.393634557723999,7.03657674789429,12.7133007049561,0.840462446212769,57.5299987792969,0.267301738262177,0.0,13.497633934021,0.976046919822693,5.27171230316162,10.8875417709351,-0.116824418306351,20.2800006866455,25.3226547241211,4.11148309707642,9.24518871307373,-0.0112868472933769,7.35626983642578,0.0,0.0,7.76904773712158,3.33615493774414,-0.00525162275880575,0.0,0.0,2401.64306640625,0.0,1.0,-0.000274349440587685,2.44885730743408,2983.21728515625,0.235702261328697,4688.267578125,5.68195104598999,0.0,1772.0,1.02234101295471,5092.56982421875,4.49253940582275,6.93012809753418,2.95213150978088,4363.2294921875,0.0,0.5,0.0,11.8592329025269,154.0,17.4724674224854,1.02234101295471,0.0,7.54717350006104,6.48212814331055,7.27739477157593,1.0,11.4271841049194,603.0,0.0833333358168602,16.3264007568359,6.02293872833252,4198.02978515625,0.393634557723999,11.0,0.94347369670868,29.3234062194824,17.6223011016846,0.409913837909698,1.0,0.0,53.0,0.0,30.9962768554688,11.6528759002686,2.0,11.2231683731079,49.1028366088867,1.0,10.211859703064,54.328369140625,19.3969764709473,0.0833333358168602,0.0,12.7536916732788,0.0,8.7630443572998,49.328369140625
InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,0.318041384220123,1.93850481510162,11.202486038208,0.87500262260437,,0.705131709575653,0.0,12.3567848205566,0.441747069358826,1.08461558818817,9.618745803833,-0.448169529438019,21.7027339935303,16.3070964813232,0.601916432380676,7.59929370880127,0.0666452944278717,10.6837606430054,11.0,0.0,5.8189582824707,5.75778532028198,0.138980746269226,0.0,1.0,1679.76818847656,3.0,0.875,-0.152998298406601,0.675431251525879,1934.95239257812,0.0,2607.95239257812,3.78682804107666,0.669432938098907,2067.0,0.0734880417585373,2534.701171875,2.50060105323792,3.73083829879761,1.50066709518433,2282.53393554688,0.0,0.466666668653488,8.0,5.7233247756958,136.0,7.30600070953369,0.303155303001404,0.0,2.77119731903076,1.32937717437744,3.24218940734863,1.0,1.67420542240143,665.0,0.0645497217774391,1.77848434448242,2.05043816566467,1899.07995605469,0.114182732999325,3.0,0.145061954855919,38.8905944824219,15.9787864685059,0.0,0.0,4.0,40.0,0.908560276031494,34.6886711120605,8.90849208831787,0.0,6.35760688781738,48.3285636901855,1.0,4.47845315933228,50.1582832336426,19.2254047393799,0.117851130664349,0.0,13.1177234649658,2.0,2.99605178833008,45.8195114135742
InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,0.0,0.538121998310089,5.44885015487671,0.612772583961487,65.5699996948242,0.704494714736938,0.0,0.0,0.0,0.0,3.95977830886841,-0.361801147460938,12.0,0.0,0.0,1.90775752067566,0.00805314723402262,3.80622839927673,0.0,1.0,0.61237245798111,2.77777767181396,-0.225631818175316,0.0,3.0,528.940979003906,2.0,0.666666686534882,0.352173954248428,2.16845107078552,579.542602539062,0.447214275598526,764.9052734375,0.0,0.5,185.0,0.377528458833694,659.521057128906,0.0,4.10631465911865,2.31294894218445,464.619964599609,0.0,0.400000005960464,0.0,5.50168991088867,56.0,5.88670253753662,0.709305644035339,0.0,0.0,2.17930173873901,0.0,0.0,2.579829454422,86.0,0.0,2.66908669471741,0.666666686534882,229.080001831055,0.0,0.0,0.0,43.8865509033203,8.82214546203613,0.333333343267441,0.0,0.0,18.0,1.63299322128296,26.7360820770264,4.27369785308838,1.0,4.76484298706055,56.8170166015625,1.0,2.31156826019287,51.2801818847656,9.99156379699707,0.0,0.0,5.27602100372314,0.0,1.21872746944427,41.0520553588867
InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,0.295360922813416,1.29169356822968,8.50371170043945,0.573845982551575,,0.563475012779236,0.0,5.97891187667847,0.509192645549774,0.744679570198059,6.93421602249146,-0.564393401145935,17.3553714752197,9.36579990386963,0.439144015312195,5.66351318359375,0.566846787929535,8.58501815795898,6.0,0.0,4.46563529968262,4.48753452301025,-0.520853102207184,0.0,0.0,1243.20520019531,1.0,0.833333313465118,0.440394252538681,0.34454944729805,1436.88830566406,0.0,1978.05712890625,3.27417540550232,0.0,944.0,0.0646115019917488,1958.98767089844,2.29967975616455,2.64256739616394,1.10490465164185,1813.93151855469,2.0,0.454545468091965,4.0,4.56873512268066,102.0,6.4831428527832,0.247525274753571,0.0,2.31448364257812,0.781716525554657,4.17979383468628,2.0,1.13643515110016,360.0,0.0322748608887196,1.28214597702026,1.78482556343079,1344.06994628906,0.095616765320301,3.0,0.12275443226099,24.7633590698242,12.1523876190186,0.16666667163372,0.0,2.0,30.0,0.577350258827209,24.8240356445312,6.85977077484131,2.0,4.55622959136963,34.2592124938965,0.0,3.08841872215271,34.4853324890137,15.2422761917114,0.078567422926426,0.94494080543518,10.16823387146,1.0,2.01892852783203,36.3665313720703
InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,0.0555555559694767,1.5752956867218,10.2648763656616,0.818809390068054,94.879997253418,0.544643223285675,0.0,4.84461307525635,0.124002821743488,0.927684962749481,6.90275955200195,-0.18773090839386,21.043478012085,8.86262512207031,0.411104530096054,5.49538612365723,-0.0354810021817684,8.90909099578857,0.0,0.0,4.86656904220581,5.5,0.165213361382484,0.0,1.0,1184.12048339844,0.0,0.800000011920929,-0.086608499288559,0.588813781738281,1376.68359375,0.0134987309575081,1908.01538085938,3.78215932846069,0.0,1082.0,0.114049226045609,2167.85717773438,2.03072142601013,4.56718683242798,2.72697305679321,2153.13745117188,0.0,0.444444447755814,2.0,6.19432258605957,112.0,9.86476612091064,0.851455628871918,0.0,1.78549027442932,1.13761103153229,3.53277564048767,0.0,1.60648703575134,309.0,0.0,2.05003142356873,0.777652323246002,790.109985351562,0.020833333954215,4.0,0.0383675172924995,39.3967247009277,12.7255487442017,1.44224953651428,0.0,4.0,37.0,0.0,29.7418823242188,7.01411056518555,0.0,4.92907810211182,45.4100112915039,4.0,3.12361669540405,47.4729919433594,17.7840919494629,0.0,0.0,10.6284465789795,1.0,2.28157877922058,56.1204414367676
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0555555559694767,0.630813658237457,4.380539894104,0.509390473365784,26.0200004577637,0.0189050417393446,0.0,0.333333343267441,0.222222223877907,0.205973982810974,3.42994904518127,-0.00777870789170265,8.10000038146973,5.65685415267944,0.0328614637255669,2.10210156440735,-0.00169519090559334,2.93877553939819,3.0,0.0,1.57683420181274,1.75,0.000671955232974142,0.0,0.0,575.280090332031,0.0,0.666666686534882,0.0014538960531354,0.516346037387848,632.276123046875,0.0,832.702697753906,0.601579308509827,0.0,111.0,0.131445854902267,699.80517578125,0.111111111938953,2.15380668640137,0.942809045314789,288.913543701172,0.0,0.400000005960464,2.0,2.17273211479187,48.0,3.37359476089478,0.333333343267441,0.0,2.44948983192444,1.01162731647491,3.30192732810974,0.0,0.882540822029114,80.0,0.0,1.17420744895935,5.42161178588867,439.010009765625,0.020833333954215,0.0,0.0745281279087067,10.3599882125854,6.73205089569092,0.0,0.0,4.0,13.0,0.0,10.1661853790283,3.44337558746338,0.0,2.79305505752563,14.3323707580566,0.0,1.88237142562866,13.498556137085,7.72361469268799,0.0,0.0,4.60906076431274,0.0,0.982852399349213,6.33237028121948
InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,0.0,0.0,3.0,0.603206872940063,0.0,0.274052321910858,0.0,0.0,0.0,0.0,0.0,-0.213030725717545,5.0,0.0,0.0,0.0,0.0760045647621155,1.0,0.0,0.0,0.0,,0.0,0.0,2.0,117.402870178223,0.0,1.0,0.0,0.647939085960388,110.674240112305,0.0918367356061935,113.677749633789,0.0,0.0,16.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.5,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,4.03999996185303,0.0,0.0,0.0,23.4295959472656,3.52371573448181,0.0,0.0,0.0,0.0,0.0,9.06704521179199,1.51185786724091,0.0,1.57142853736877,29.8908538818359,0.0,0.0,0.0,4.5,0.0,0.0,2.0,0.0,0.0,0.0
InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,0.268728733062744,1.93493592739105,9.52598857879639,0.631440043449402,,0.293274015188217,2.0,14.0052347183228,0.301031023263931,1.02913534641266,8.29075717926025,-0.160541728138924,16.84375,18.0313930511475,0.573522448539734,6.78583812713623,0.104362353682518,7.2664361000061,10.0,0.0,5.46850252151489,3.44047069549561,-0.178412735462189,0.0,2.0,1720.2841796875,0.0,0.800000011920929,0.157623410224915,0.821686208248138,2049.92797851562,0.0279508493840694,2945.77465820312,3.35092282295227,0.0,942.0,0.213764876127243,3230.16455078125,2.2491466999054,4.19486522674561,1.52712869644165,2997.294921875,0.0,0.444444447755814,11.0,7.2463264465332,116.0,10.7125568389893,0.688258171081543,0.0,0.0,1.76092565059662,3.5395290851593,0.0,2.47250819206238,333.0,0.0,3.08598327636719,0.0,834.049987792969,0.0748005658388138,0.0,0.100394360721111,38.9199523925781,12.960280418396,0.0,2.0,5.0,38.0,0.0,28.9003086090088,7.36636352539062,1.0,5.66793870925903,43.4955825805664,0.0,4.08555698394775,50.4159812927246,15.5791397094727,0.0,0.5,10.6200456619263,0.0,2.80778479576111,51.8389778137207
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InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,0.0555555559694767,0.74420577287674,7.52898454666138,0.855408430099487,,0.538541257381439,2.0,0.0,0.182469829916954,0.418345719575882,5.67658662796021,-0.533352255821228,15.0588235855103,0.0,0.165921494364738,3.46146535873413,0.569532632827759,6.25,1.0,0.0,2.94857883453369,4.0,-0.482667744159698,0.0,0.0,904.244812011719,1.0,1.0,0.33500662446022,0.811649680137634,1007.97808837891,0.0,1356.84362792969,1.95408260822296,0.0,518.0,0.160712629556656,1355.66052246094,1.06658256053925,3.73761868476868,1.66385459899902,1087.04895019531,0.0,0.5,0.0,3.65201091766357,82.0,5.61052131652832,0.63467675447464,0.0,0.0,1.23545789718628,4.61053943634033,1.0,0.925720572471619,209.0,0.0,1.13728260993958,8.7578649520874,953.059997558594,0.0125000001862645,0.0,0.0356932729482651,19.9888896942139,11.1053504943848,0.0,1.0,4.0,25.0,0.5,19.6581287384033,5.2428674697876,0.0,4.19599342346191,28.3454780578613,1.0,2.28188681602478,29.6509590148926,13.1627721786499,0.0,0.5,7.82427501678467,2.0,1.06164133548737,23.3493118286133
InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,0.248005643486977,2.46282744407654,11.4758338928223,0.935185492038727,,0.743053436279297,0.0,28.676248550415,0.302175432443619,1.52827513217926,8.67444324493408,-0.245461076498032,28.033332824707,9.97117710113525,0.962372779846191,5.97578382492065,-0.271552234888077,18.5599994659424,0.0,0.0,3.97343325614929,13.9171600341797,0.193350970745087,0.0,0.0,1491.71130371094,2.0,1.0,-0.0558077432215214,0.434377789497375,1560.8828125,0.0,1762.59350585938,2.51323699951172,0.25,3915.0,0.0723477751016617,1634.27465820312,1.58533012866974,2.53502583503723,1.08861255645752,1468.12524414062,0.0,0.5,0.0,3.32755064964294,130.0,3.77308320999146,0.310875236988068,0.0,2.33638644218445,0.792209148406982,4.32963848114014,1.0,0.89466255903244,1119.0,0.0555555559694767,0.784355700016022,0.244005858898163,4906.06005859375,0.0817654132843018,18.0,0.0768247172236443,34.6468124389648,19.1037082672119,1.18558597564697,1.0,0.0,34.0,2.21305155754089,32.6567344665527,12.3730545043945,3.0,8.80599689483643,39.7595710754395,1.0,5.9690318107605,40.8611717224121,22.0288867950439,0.096225045621395,0.0,14.55774974823,0.0,3.95050001144409,34.5377655029297
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InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,3.41489005088806,13.1021499633789,11.7900638580322,0.68657386302948,0.0,0.537679433822632,0.0,0.0,10.5035638809204,10.4271688461304,13.9834394454956,0.0640422403812408,13.4399995803833,0.0,7.06581735610962,12.7873115539551,-0.113140396773815,2.22222232818604,0.0,0.0,11.3360023498535,0.473372787237167,-0.516125321388245,0.0,11.0,3737.89013671875,0.0,1.0,0.098790593445301,5.49936676025391,5521.00732421875,0.850397050380707,10761.94140625,8.92353630065918,0.0,612.0,7.32742929458618,11185.0244140625,6.01158380508423,17.9416656494141,4.779700756073,5540.1494140625,0.0,0.5,0.0,37.7298583984375,164.0,74.986930847168,5.76606512069702,0.0,0.0,21.6349868774414,0.0,0.0,46.4662895202637,218.0,0.937809228897095,95.3409118652344,0.0,256.109985351562,3.85983943939209,0.0,12.4850835800171,105.840286254883,17.550178527832,0.0,0.0,0.0,70.0,0.0,46.4691123962402,9.85243892669678,0.0,13.0620403289795,125.025894165039,0.0,15.9948968887329,277.422973632812,16.0773506164551,0.875347077846527,0.0,9.1160249710083,0.0,14.6378126144409,257.476348876953
InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,0.253436774015427,1.76038193702698,8.35203170776367,0.96276432275772,,0.564009070396423,0.0,7.14792346954346,0.244929805397987,1.07954955101013,6.38686609268188,-0.52638852596283,16.3718814849854,5.09195375442505,0.621914625167847,5.5659065246582,0.47345107793808,7.85204076766968,6.0,1.0,3.55050802230835,4.76470565795898,-0.378824293613434,1.0,0.0,1106.587890625,3.0,0.833333313465118,0.213353931903839,1.1253889799118,1254.04626464844,0.111803397536278,1661.89782714844,2.33011746406555,1.5,876.0,0.0263523142784834,1510.95178222656,1.62145793437958,2.63327765464783,1.46423423290253,1443.50720214844,0.0,0.454545468091965,5.0,4.59542989730835,98.0,4.79465436935425,0.0833333358168602,0.0,2.46817970275879,1.77220225334167,0.333333343267441,0.0,2.76216554641724,352.0,0.0456435456871986,2.30330276489258,0.63245552778244,1301.07995605469,0.0735306888818741,3.0,0.0750136449933052,35.1815376281738,13.3237657546997,0.0,0.0,1.0,26.0,0.0,36.3778915405273,9.11863040924072,0.0,6.98641395568848,46.0511436462402,0.0,5.09321546554565,41.8908805847168,14.4244394302368,0.117851130664349,0.5,9.66594505310059,1.0,3.88431334495544,42.8579940795898
InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0370370373129845,0.88941341638565,5.58067274093628,0.573016762733459,47.5800018310547,0.327585756778717,0.0,0.25,0.200526431202888,0.434356480836868,5.30288314819336,-0.0217668302357197,12.0714282989502,5.24148273468018,0.11242251843214,4.02093982696533,-0.0224696286022663,4.67999982833862,4.0,0.0,2.23224329948425,2.02040815353394,-0.168950691819191,0.0,4.0,1059.82678222656,0.0,0.5,0.0194336883723736,0.691946685314178,1238.884765625,0.0,1739.90417480469,1.30823826789856,0.0,272.0,0.302450954914093,1806.13317871094,0.438459068536758,3.33378648757935,1.04196584224701,1119.21826171875,0.0,0.333333343267441,0.0,5.4429349899292,68.0,7.34114503860474,0.536491930484772,0.0,0.0,1.95765221118927,9.1254653930664,0.0,2.62753510475159,132.0,0.0,3.17249298095703,0.0,14.0600004196167,0.015625,0.0,0.0864933356642723,45.5709915161133,9.4300012588501,0.0,0.0,6.0,25.0,0.0,22.1393203735352,4.71500062942505,0.0,3.74139356613159,35.9462699890137,0.0,3.1923041343689,64.5110931396484,10.8783149719238,0.0,0.0,6.54011106491089,0.0,1.89992594718933,65.2825164794922
InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,0.0,0.90626209974289,5.9423942565918,0.774623095989227,79.4800033569336,0.290184408426285,0.0,0.0,0.0,0.160761013627052,3.56673288345337,-0.211660414934158,14.0,1.0,0.0836516320705414,2.04865097999573,0.0710713490843773,6.47750854492188,1.0,0.0,1.37197804450989,6.1875,0.0193056203424931,0.0,0.0,809.082336425781,1.0,1.0,0.00876501575112343,1.36988174915314,842.775024414062,0.25,1037.52941894531,0.794627845287323,0.0,332.0,0.237170830368996,945.833984375,0.377961158752441,2.35468101501465,1.7990380525589,783.345153808594,2.0,0.5,0.0,2.44177794456482,60.0,2.54156088829041,0.433012694120407,1.0,1.57347917556763,1.29109275341034,0.333333343267441,2.0,1.64220476150513,159.0,0.0,1.80019319057465,2.98176050186157,779.049987792969,0.0,1.0,0.0,22.3966674804688,10.1817407608032,0.0,0.0,0.0,16.0,0.5,18.0557765960693,5.69905614852905,1.0,4.68448734283447,21.3818340301514,0.0,2.13768196105957,22.5236263275146,11.1902341842651,0.0,0.333333343267441,6.41323232650757,0.0,1.41240847110748,23.3926792144775
InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,0.268728733062744,4.09958267211914,9.77401638031006,,,0.333167254924774,3.0,14.3924131393433,0.301031023263931,2.79740881919861,8.1002082824707,-0.172647923231125,16.84375,14.4207906723022,1.55802536010742,6.34225368499756,0.00860782526433468,7.2664361000061,0.0,0.0,4.76872539520264,3.92561984062195,0.000497816887218505,0.0,0.0,1262.48315429688,0.0,1.0,0.0127953626215458,2.40846300125122,1494.43286132812,0.265165030956268,2120.81225585938,3.454585313797,0.0,1003.0,0.780330061912537,2137.22827148438,2.15388417243958,3.96077990531921,1.76291561126709,1984.61486816406,0.0,0.5,10.0,5.99977159500122,116.0,8.01576519012451,0.488641947507858,0.0,3.1865541934967,5.32858180999756,1.53261888027191,0.0,7.29906415939331,357.0,0.0298142395913601,8.26193523406982,1.26491105556488,1059.06005859375,0.0766374096274376,1.0,0.135954141616821,30.5519638061523,13.078179359436,0.0,0.0,4.0,33.0,0.0,31.7079105377197,9.6303825378418,0.0,9.57409572601318,44.6260566711426,0.0,8.07918643951416,44.4106216430664,15.5791397094727,0.144337564706802,0.5,10.5763349533081,0.0,5.93760204315186,40.0688934326172
InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,0.829890787601471,5.9508228302002,8.97211360931396,0.646016597747803,0.0,0.342368513345718,0.0,0.0,2.45943522453308,4.23353624343872,9.32112979888916,-0.0140093760564923,13.0050001144409,3.14734530448914,2.29388308525085,7.34281063079834,-0.11138341575861,3.17896270751953,2.0,0.0,5.83734703063965,0.998959422111511,-0.0686454325914383,0.0,8.0,2474.07348632812,0.0,0.5,-0.0426623672246933,2.99182367324829,3269.501953125,0.324377715587616,5767.56982421875,4.10719728469849,0.0,459.0,2.90385413169861,5729.45654296875,2.28477692604065,9.36445236206055,2.80291223526001,3299.20776367188,0.0,0.333333343267441,0.0,16.4300899505615,114.0,27.4662532806396,2.54480147361755,0.0,0.0,10.2446041107178,7.24288654327393,2.0,17.654426574707,192.0,0.151484087109566,29.7396392822266,0.0,370.079986572266,0.810432255268097,1.0,2.47151970863342,79.7020263671875,14.5876550674438,0.0,0.0,0.0,45.0,0.0,35.613899230957,8.35483455657959,0.0,9.29447555541992,79.8440246582031,0.0,9.79196166992188,159.398941040039,13.6712083816528,0.161900758743286,0.0,8.11393165588379,0.0,7.46047782897949,124.881561279297
InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.347716152667999,1.84061539173126,7.7590389251709,0.865129709243774,62.6800003051758,0.436678647994995,0.0,3.96540641784668,0.615596115589142,0.98825889825821,5.42431783676147,-0.261816471815109,12.4567470550537,6.87156677246094,0.641666293144226,4.68657207489014,0.110318750143051,4.34911251068115,4.0,0.0,3.92355966567993,2.48828125,0.0260087978094816,0.0,3.0,1365.7646484375,0.0,0.75,-0.228164657950401,3.46349477767944,1611.15539550781,0.892755091190338,2272.47412109375,2.06961703300476,0.0,405.0,0.103087343275547,1974.83276367188,1.42892241477966,3.06982517242432,2.35380864143372,1635.98510742188,0.0,0.428571432828903,4.0,5.29395484924316,86.0,8.15641498565674,0.36982524394989,1.0,0.0,1.9916273355484,4.24264049530029,2.0,2.9832911491394,183.0,0.0279508493840694,3.666170835495,0.0,201.070007324219,0.117107070982456,0.0,0.171335071325302,47.1749382019043,10.6995363235474,0.25,2.0,2.0,24.0,0.0,27.6350154876709,6.04374742507935,0.0,7.10094261169434,75.3890151977539,2.0,3.29388976097107,42.1041107177734,11.9222850799561,0.0641500279307365,0.0,7.39966535568237,1.0,2.54415130615234,39.1493873596191
InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.102062076330185,0.632392168045044,2.74318218231201,0.322628349065781,17.0699996948242,0.119860500097275,0.0,6.08364343643188,0.102062076330185,0.0721687823534012,1.89384686946869,-0.0240863692015409,5.14285707473755,3.04182171821594,0.0,1.30671286582947,-0.0319590643048286,2.34375,1.0,0.0,0.901047587394714,1.5,-0.00359773938544095,0.0,0.0,282.326141357422,0.0,0.333333343267441,-0.000287080794805661,0.102062076330185,292.196197509766,0.0,321.069000244141,0.20412415266037,0.0,42.0,0.0,188.0625,0.0,0.40824830532074,0.288675129413605,27.6939754486084,0.0,0.25,0.0,0.433012694120407,30.0,0.40824830532074,0.0,0.0,0.0,0.144337564706802,0.0,1.0,0.153093114495277,45.0,0.0,0.144337564706802,0.0,247.009994506836,0.0883883461356163,5.0,0.0360843911767006,7.77446889877319,4.44378232955933,0.0,0.0,0.0,5.0,0.0,7.33209180831909,2.91123104095459,0.0,2.09933519363403,8.66418361663818,1.0,1.4112309217453,5.66418409347534,5.11288404464722,0.0,0.0,3.3938467502594,0.0,0.946114242076874,1.33209192752838
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InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,0.157617628574371,3.5913724899292,8.8524751663208,0.718216001987457,,0.385847330093384,0.0,8.3165111541748,0.234186708927155,1.98993325233459,7.11196231842041,-0.0798235014081001,18.3402652740479,16.4871616363525,1.34679663181305,6.21246337890625,-0.050405390560627,9.33333301544189,3.0,0.0,4.68354272842407,4.99671268463135,-0.134456500411034,0.0,0.0,1601.94946289062,1.0,1.0,-0.0170368682593107,0.628559231758118,1829.66186523438,0.0,2444.97412109375,3.1129903793335,0.0,1086.0,0.141514807939529,2567.93286132812,2.0134174823761,2.68069767951965,1.08251559734344,2340.74169921875,0.0,0.5,0.0,4.97807788848877,106.0,6.81432247161865,0.296023726463318,1.0,3.05166077613831,1.58955371379852,7.13593721389771,4.0,2.61138033866882,403.0,0.0,3.32676243782043,2.15865564346313,2038.05004882812,0.212861090898514,9.0,0.170400381088257,30.8111476898193,14.4681510925293,0.25,0.0,0.0,33.0,0.400000005960464,28.0554981231689,9.57429885864258,0.0,7.28036165237427,35.8306770324707,2.0,5.69771766662598,39.6610488891602,15.9493827819824,0.0,0.0,10.66823387146,0.0,4.63077735900879,42.7083549499512
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InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,0.0680413842201233,0.433317959308624,3.95757436752319,0.664063572883606,23.7900009155273,0.156838670372963,0.0,2.94168281555176,0.184195280075073,0.216540738940239,3.25214004516602,-0.0218074358999729,8.10000038146973,6.4474196434021,0.0380355231463909,2.55553245544434,-0.0151198050007224,3.40828394889832,5.0,0.0,1.23876953125,1.75,-0.108632676303387,0.0,2.0,588.423583984375,0.0,0.666666686534882,0.0678894370794296,0.389826834201813,652.109436035156,0.0,824.450744628906,0.652908384799957,0.0,112.0,0.0818317085504532,703.993286132812,0.19245009124279,1.53953051567078,0.607487261295319,316.796356201172,0.0,0.400000005960464,3.0,2.45907616615295,46.0,2.35705637931824,0.19245009124279,0.0,0.0,0.75816535949707,2.38110160827637,0.0,0.971701979637146,74.0,0.0,0.813612163066864,0.0,79.0299987792969,0.0240562614053488,0.0,0.0665826052427292,25.7854957580566,6.44705104827881,0.0,0.0,3.0,13.0,0.0,14.0696601867676,3.35151720046997,0.0,2.52286243438721,20.9731349945068,0.0,1.7045065164566,25.0427951812744,7.56047773361206,0.0,0.0,4.75321865081787,0.0,1.08658933639526,24.8331432342529
InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.970098853111267,5.89081382751465,9.15251350402832,0.813495635986328,0.0,0.254131346940994,0.0,1.88988161087036,2.74808025360107,4.16053533554077,9.63646221160889,-0.00357348960824311,11.7959184646606,7.7707200050354,2.56172347068787,8.21460342407227,-0.103815689682961,2.86127543449402,4.0,0.0,6.56834268569946,0.855424344539642,-0.12751305103302,0.0,6.0,2413.42651367188,0.0,0.5,0.0828616917133331,2.75688409805298,3243.2490234375,0.324377715587616,5806.5712890625,4.79024696350098,0.0,448.0,2.70829272270203,5480.29931640625,3.16466569900513,9.02845096588135,2.68646693229675,3404.0166015625,0.0,0.333333343267441,0.0,16.5834712982178,120.0,27.8911323547363,2.41360354423523,0.0,0.0,9.48432064056396,7.38313722610474,2.0,16.9049129486084,198.0,0.230051502585411,28.0790271759033,0.0,535.059997558594,0.845332324504852,1.0,2.54049110412598,64.2765197753906,13.4745693206787,0.0,0.0,0.0,43.0,0.0,32.7104225158691,8.04552745819092,0.0,8.9014196395874,74.0370788574219,0.0,9.41585636138916,139.927490234375,13.0854215621948,0.279751896858215,0.0,8.27572727203369,0.0,7.61427307128906,113.313598632812
InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.355904757976532,2.00973010063171,7.00652360916138,0.883378088474274,,0.312437683343887,2.0,1.65096366405487,0.584163963794708,1.21293890476227,5.68994283676147,-0.164254426956177,10.1730108261108,7.05972480773926,0.850699126720428,5.03026342391968,-0.00729036005213857,3.78559994697571,5.0,0.0,4.19219064712524,1.8512396812439,-0.105811543762684,0.0,0.0,1284.7685546875,0.0,1.0,0.178751662373543,0.875813603401184,1541.76293945312,0.0,2214.49047851562,2.84533095359802,0.0,341.0,0.0916666686534882,1876.92956542969,2.11367774009705,2.43835973739624,1.24401688575745,1328.30102539062,0.0,0.5,3.0,3.9429612159729,84.0,5.56265640258789,0.16666667163372,2.0,1.31037068367004,1.4838535785675,5.77347040176392,1.0,2.09020113945007,203.0,0.1875,2.26133227348328,1.62648916244507,319.049987792969,0.280807912349701,0.0,0.280443072319031,28.7499504089355,9.48421573638916,0.0,2.0,3.0,22.0,0.0,24.6759738922119,6.03607511520386,0.0,5.46184968948364,44.8041610717773,1.0,4.03639268875122,31.5877819061279,10.4138488769531,0.096225045621395,0.333333343267441,7.22034692764282,0.0,3.20356154441833,24.2846279144287
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,1.73205077648163,0.516010105609894,0.0,0.113729648292065,0.0,0.0,0.0,0.0,0.0,-0.084744393825531,4.0,0.0,0.0,0.0,0.0278795715421438,1.33333337306976,0.0,0.0,0.0,,0.0,0.0,1.0,284.861633300781,0.0,1.0,0.0,2.5250928401947,242.417053222656,0.0,168.016525268555,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.5,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,98.2289352416992,5.6391658782959,0.0,0.0,0.0,0.0,0.0,16.2570877075195,2.92244052886963,0.0,4.79835081100464,83.5319900512695,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,0.0,0.0
InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.0680413842201233,0.682373344898224,5.96255350112915,0.829784691333771,,0.360783010721207,0.0,0.0,0.164266422390938,0.463609933853149,3.63973236083984,-0.337742358446121,12.0714282989502,1.07456994056702,0.144208952784538,3.40121817588806,0.359437346458435,5.77777767181396,0.0,0.0,2.16166663169861,4.3878116607666,-0.39618182182312,0.0,1.0,820.031860351562,0.0,1.0,0.28693875670433,0.533665716648102,895.083557128906,0.0,1123.84509277344,1.70418262481689,0.0,319.0,0.0,1023.17156982422,0.670489072799683,1.30262875556946,1.10517168045044,886.213745117188,2.0,0.5,0.0,2.45553708076477,64.0,2.7310836315155,0.0,0.0,0.819827675819397,0.485017627477646,2.38110160827637,2.0,0.697168111801147,166.0,0.0,0.655602872371674,3.46729731559753,718.059997558594,0.0180421955883503,1.0,0.0365953594446182,23.5126934051514,9.39012813568115,0.0,0.0,0.0,16.0,0.0,17.6135902404785,5.11545133590698,0.0,3.60706901550293,25.9030170440674,0.0,1.68543088436127,21.7315120697021,10.5520420074463,0.0,4.0612621307373,6.61339235305786,0.0,1.23819923400879,25.4038944244385
InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,0.16666667163372,1.80698800086975,9.26991653442383,0.709316194057465,18.4599990844727,0.43133157491684,0.0,8.69190216064453,0.214076176285744,0.958912312984467,6.95325899124146,-0.241818204522133,17.3553714752197,15.6241292953491,0.684352219104767,5.71030807495117,-0.00276222778484225,7.51300716400146,10.0,0.0,4.30807209014893,4.48753452301025,0.0342177674174309,0.0,3.0,1633.5625,2.0,1.0,0.0553606562316418,2.2430944442749,1902.03674316406,0.420848786830902,2643.697265625,2.70415639877319,0.100000001490116,932.0,0.326477825641632,2704.96557617188,2.21941924095154,3.37696051597595,2.20383214950562,2513.65771484375,0.0,0.5,8.0,5.78261709213257,106.0,7.50969409942627,0.38490018248558,0.0,2.95115184783936,2.23351287841797,3.34162521362305,0.0,3.58294439315796,376.0,0.0,4.0894718170166,1.8851683139801,949.049987792969,0.0555555559694767,0.0,0.054755475372076,45.687198638916,13.9143295288086,0.0,0.0,4.0,32.0,0.0,29.1835803985596,7.43434476852417,0.0,6.88988399505615,61.3218421936035,0.0,3.88025116920471,45.0387916564941,15.4578189849854,0.0,0.0,9.9520378112793,0.0,2.91906452178955,56.085033416748
InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,0.125,0.172132596373558,2.12132024765015,0.445633083581924,12.5299997329712,0.0791397169232368,1.0,6.08364343643188,0.0,0.0,1.5,-0.0437007546424866,4.16666650772095,0.0,0.0,1.06066012382507,0.000813454913441092,2.22222232818604,3.0,0.0,0.75,1.33333337306976,0.00331744039431214,0.0,0.0,211.321029663086,0.0,0.0,0.0,0.0,211.235198974609,0.0,211.081634521484,0.0,0.0,27.0,0.0,105.502426147461,0.0,0.0,0.0,0.0,0.0,0.0,5.0,0.0,24.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,36.0,0.0,0.0,0.0,91.0100021362305,0.0286887660622597,0.0,0.0,6.35998821258545,3.33396482467651,0.0,2.0,0.0,3.0,0.0,6.33237028121948,1.84973108768463,0.0,1.02456390857697,6.33237028121948,0.0,0.566487431526184,3.16618514060974,4.24264049530029,0.0,0.0,3.0,0.0,0.312602013349533,0.0
InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.0,0.0,3.31066012382507,0.968279778957367,0.0,0.164992839097977,0.0,1.0,0.0,0.0,1.0,-0.106648869812489,7.0,0.0,0.0,0.75,-0.0220172274857759,2.34375,0.0,0.0,0.0,6.0,0.0825010687112808,0.0,1.0,346.570983886719,0.0,1.0,-0.0363313965499401,2.20710682868958,337.362945556641,0.5,381.983642578125,0.0,0.0,46.0,0.0,188.636016845703,0.0,0.75,1.56066012382507,102.967315673828,0.0,0.5,0.0,1.0,28.0,0.25,0.0,0.0,2.44948983192444,1.06066012382507,0.0,0.0,1.55622899532318,38.0,0.0,0.400891870260239,0.0,319.019989013672,0.0,2.0,0.0,15.0727415084839,6.25521373748779,0.0,0.0,0.0,4.0,0.0,8.6164779663086,3.92310404777527,0.0,4.54182052612305,10.1179227828979,0.0,1.46155202388763,6.44227266311646,5.91421365737915,0.0,0.0,3.06066012382507,0.0,1.20267558097839,8.85521221160889
InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,0.0,1.43685436248779,4.51760244369507,0.731464564800262,,0.208221346139908,0.0,8.68816184997559,0.0,0.983522832393646,3.44858479499817,-0.177005678415298,10.0833330154419,2.55709981918335,0.418756365776062,2.5710232257843,0.144118443131447,5.61224508285522,0.0,0.0,1.70877695083618,3.515625,-0.0687424167990685,0.0,0.0,784.076599121094,0.0,0.75,-0.00669821258634329,0.223606795072556,831.910400390625,0.0,961.127075195312,1.19206821918488,0.0,206.0,0.0559016987681389,1049.89172363281,0.485702246427536,1.02022004127502,0.402368932962418,608.254516601562,0.0,0.428571432828903,0.0,1.37377345561981,52.0,1.54044008255005,0.117851130664349,1.0,1.51917147636414,0.577858865261078,0.0,1.0,0.825392305850983,130.0,0.0,0.962945997714996,0.333333343267441,709.030029296875,0.0,7.0,0.0,19.2622108459473,8.529953956604,0.0,0.0,0.0,16.0,0.0,16.1702175140381,5.74569129943848,0.0,4.31544828414917,21.2254848480225,1.0,2.9258987903595,20.8344020843506,8.81155490875244,0.0,0.0,5.8425350189209,1.0,2.08011984825134,14.5020313262939
InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,0.210300281643867,1.62491834163666,9.79503440856934,0.777424871921539,,0.602609217166901,0.0,3.34538722038269,0.367546856403351,0.915609657764435,8.79161262512207,-0.282973170280457,20.3136005401611,9.95123195648193,0.490573167800903,6.72612142562866,0.0534510537981987,9.08734703063965,5.0,0.0,4.59790468215942,4.60117721557617,-0.342015713453293,0.0,0.0,1505.16125488281,3.0,0.833333313465118,0.544021427631378,1.21936345100403,1739.03552246094,0.144337564706802,2417.63452148438,2.92516112327576,0.57235711812973,1387.0,0.237589150667191,2426.97827148438,1.93724417686462,4.75842714309692,1.83119428157806,2149.87646484375,0.0,0.454545468091965,3.0,7.37516307830811,120.0,8.31999588012695,0.46597146987915,0.0,5.77135133743286,2.90659403800964,5.9316611289978,1.0,3.50545406341553,437.0,0.0481125228106976,2.65460801124573,5.83828783035278,2257.06005859375,0.0721687823534012,3.0,0.113803200423717,27.8178520202637,15.1410646438599,0.0,1.0,3.0,39.0,0.75,28.0445728302002,8.41655445098877,0.0,6.38476419448853,39.2625007629395,1.0,5.20592308044434,44.0101127624512,17.7422771453857,0.117851130664349,0.333333343267441,11.4840421676636,0.0,3.02591371536255,46.190746307373
InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,0.0555555559694767,2.14187836647034,9.01656055450439,0.800518929958344,80.6999969482422,0.419388145208359,0.0,5.75488233566284,0.182469829916954,1.45473980903625,6.73872137069702,-0.0960025191307068,21.043478012085,13.1906394958496,0.847343504428864,5.82631206512451,-0.0349220894277096,11.5362663269043,4.0,0.0,3.69288873672485,7.18367338180542,-0.184261217713356,0.0,1.0,1591.19213867188,1.0,0.875,0.00995975360274315,0.999350070953369,1750.13720703125,0.0,2210.35717773438,2.64937853813171,0.0,1350.0,0.0581814795732498,2331.06860351562,1.58150470256805,2.55430054664612,1.24198162555695,2223.56665039062,0.0,0.466666668653488,0.0,4.82684516906738,104.0,5.99905204772949,0.212690398097038,1.0,4.23978900909424,1.61959934234619,6.38240623474121,4.0,2.58987092971802,489.0,0.0,2.71071481704712,3.93523001670837,1895.06005859375,0.0360843911767006,6.0,0.0730204954743385,39.5239028930664,15.6354246139526,0.25,1.0,0.0,32.0,0.400000005960464,30.0072345733643,9.55563259124756,0.0,7.57154893875122,38.4522018432617,2.0,5.01460123062134,39.2750930786133,17.2422771453857,0.0,0.0,11.027606010437,0.0,3.84466648101807,45.6403388977051
InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,0.16666667163372,2.13424253463745,10.6070957183838,0.935847640037537,63.9700012207031,0.485722661018372,0.0,10.4750785827637,0.218443363904953,1.12639367580414,7.52967262268066,-0.362083852291107,20.3136005401611,12.3311290740967,0.688834369182587,5.7846508026123,0.186341911554337,9.62975788116455,5.0,0.0,4.62201595306396,6.68244552612305,-0.0424199961125851,0.0,0.0,1590.98645019531,3.0,1.0,-0.119259305298328,1.65282416343689,1787.86242675781,0.25,2380.26635742188,2.99884748458862,0.965489387512207,1515.0,0.277777791023254,2302.57055664062,2.08542537689209,3.5387556552887,2.33649563789368,2025.26916503906,0.0,0.5,4.0,4.65104818344116,118.0,5.66813182830811,0.516346037387848,0.0,6.1673264503479,1.88816690444946,2.10257887840271,0.0,2.16108584403992,519.0,0.0,2.16405510902405,2.88597559928894,2049.05004882812,0.111111111938953,5.0,0.0932705029845238,33.2256278991699,15.0770893096924,0.0,0.0,2.0,33.0,1.10520946979523,33.9975662231445,8.88961791992188,0.0,7.49029874801636,41.987621307373,1.0,4.49201726913452,42.4368362426758,17.5791397094727,0.0,0.0,11.3971967697144,0.0,3.08753371238708,40.8866729736328
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InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,0.185395404696465,1.04990708827972,8.80479335784912,0.93981271982193,60.2799987792969,0.571014583110809,0.0,14.6162824630737,0.19001992046833,0.460962653160095,6.69850826263428,-0.386050939559937,18.3402652740479,12.4944868087769,0.270337343215942,5.21305704116821,0.124246083199978,10.7142858505249,12.0,0.0,3.93696022033691,7.421875,0.0232594627887011,0.0,0.0,1086.61706542969,3.0,1.0,-0.223575279116631,0.244948968291283,1184.26123046875,0.0,1449.57104492188,2.28642749786377,0.476220309734344,1386.0,0.0,1346.48217773438,1.69268429279327,1.65431356430054,0.901047587394714,1118.65356445312,1.0,0.5,9.0,2.30929589271545,102.0,2.65870952606201,0.0,0.0,1.3899552822113,0.409591197967529,1.25397157669067,1.0,0.508373141288757,555.0,0.0,0.490375965833664,0.522604525089264,1302.05004882812,0.0598527938127518,3.0,0.0357750318944454,25.4578647613525,12.4366445541382,0.0,0.0,3.0,26.0,0.646330416202545,25.6570148468018,7.09644603729248,1.0,4.33228826522827,32.7043228149414,0.0,2.68315649032593,29.7084789276123,15.6231098175049,0.0,0.0,10.7751884460449,0.0,1.7080545425415,24.6570148468018
InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,0.330933094024658,1.43291473388672,9.3929386138916,0.848474085330963,,0.53595107793808,0.0,1.65096366405487,0.608193516731262,0.846795797348022,8.000657081604,-0.347445696592331,17.3553714752197,8.07365989685059,0.478606551885605,5.70330286026001,0.139837875962257,6.62993574142456,3.0,0.0,4.36689805984497,3.34710741043091,-0.0393577180802822,0.0,0.0,1404.41857910156,1.0,0.800000011920929,-0.150588676333427,1.22873520851135,1663.48034667969,0.0721687823534012,2435.11645507812,3.1152229309082,0.0,869.0,0.47219306230545,2433.14965820312,2.08949446678162,5.61083364486694,2.14877486228943,2037.5263671875,1.0,0.444444447755814,3.0,7.51879787445068,110.0,9.59394645690918,1.05398595333099,0.0,3.01406526565552,2.62235641479492,7.53310680389404,3.0,2.48522448539734,304.0,0.0279508493840694,2.54020881652832,8.76936721801758,1344.05004882812,0.0935308560729027,0.0,0.157329797744751,24.0433826446533,12.9813594818115,0.142857149243355,3.0,3.0,36.0,0.534522473812103,23.9931087493896,6.89924383163452,0.0,5.78823328018188,36.6813087463379,2.0,4.02589321136475,40.5396842956543,15.7840929031372,0.0833333358168602,0.5,9.7907476425171,0.0,2.20586681365967,35.3183097839355
InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,0.151374712586403,1.8994026184082,13.2365217208862,0.718141973018646,,0.932417511940002,0.0,6.63197565078735,0.264858663082123,1.02089488506317,8.503662109375,-0.762904047966003,24.2711067199707,7.6848201751709,0.545308649539948,7.32618808746338,0.658267617225647,10.3469390869141,5.0,0.0,5.22646951675415,7.98676729202271,-0.63554322719574,0.0,0.0,1792.52465820312,1.0,1.0,0.588702917098999,1.00482678413391,2064.19897460938,0.0514053702354431,2864.96875,3.52724003791809,0.0,2205.0,0.117655076086521,2855.40844726562,2.29579472541809,4.5286340713501,3.88125324249268,2720.92529296875,2.0,0.5,4.0,7.57611083984375,142.0,9.38411235809326,0.343443363904953,0.0,1.12862730026245,1.56826853752136,4.09288930892944,2.0,2.12781453132629,625.0,0.0,2.28614616394043,2.71335864067078,1645.13000488281,0.0486111119389534,2.0,0.0823836997151375,43.5317001342773,15.445704460144,0.94494080543518,0.0,2.0,40.0,0.412740916013718,42.1333465576172,8.90116310119629,1.0,6.72618103027344,60.6787757873535,2.0,4.36311006546021,56.4076271057129,20.9493827819824,0.0,3.63872194290161,12.9981498718262,0.0,3.00996017456055,58.3582572937012
InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,0.0555555559694767,0.825921177864075,4.76262807846069,0.646095514297485,18.4599990844727,0.366532981395721,0.0,0.333333343267441,0.189678534865379,0.273515462875366,4.00729942321777,-0.174161747097969,10.0833330154419,5.65685415267944,0.110772527754307,2.94267082214355,-0.0576232820749283,4.296875,6.0,0.0,2.0565938949585,2.25,0.0239135846495628,0.0,2.0,699.827697753906,2.0,0.75,-0.00718636950477958,0.445177972316742,782.21923828125,0.0,1028.76110839844,1.00982761383057,0.200000002980232,192.0,0.0771516785025597,965.876586914062,0.482896149158478,2.03365111351013,0.804737865924835,568.75390625,0.0,0.428571432828903,2.0,2.78993105888367,56.0,3.54953527450562,0.235702261328697,0.0,1.15470051765442,0.86472499370575,3.30192732810974,0.0,1.02980756759644,118.0,0.0,1.18151795864105,2.41710042953491,268.040008544922,0.020833333954215,0.0,0.0642559081315994,28.9744453430176,8.23898410797119,0.0,0.0,4.0,17.0,0.0,17.2318420410156,4.01333904266357,0.0,2.93570041656494,25.1353168487549,0.0,2.0169792175293,31.99928855896,9.13782787322998,0.0,0.0,5.68507051467896,0.0,1.28480136394501,26.3351039886475
InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,0.0833333358168602,0.624105930328369,6.32801246643066,0.542564332485199,41.8199996948242,0.396930009126663,0.0,7.45430564880371,0.142258897423744,0.297938764095306,4.33117723464966,-0.332251310348511,14.0625,7.37723922729492,0.116120301187038,3.38026475906372,0.213571786880493,8.14404392242432,6.0,0.0,2.29065799713135,6.36999988555908,-0.0671512931585312,0.0,2.0,803.087219238281,1.0,0.833333313465118,-0.0469579882919788,0.304342657327652,851.584594726562,0.0,996.670837402344,1.44686317443848,0.0,537.0,0.0,879.089599609375,0.779138445854187,1.12162148952484,0.78147441148758,713.855102539062,1.0,0.454545468091965,4.0,1.73492097854614,70.0,1.96626496315002,0.0,0.0,0.0,0.370448738336563,1.19055080413818,1.0,0.448966205120087,273.0,0.0,0.410016417503357,0.0,385.049987792969,0.0277777779847383,2.0,0.043919637799263,33.3344345092773,9.79407691955566,0.0,0.0,2.0,17.0,0.5,21.232120513916,5.31082391738892,1.0,3.35380482673645,27.4010753631592,0.0,1.86692380905151,24.6821365356445,11.8031187057495,0.0,0.0,7.71954536437988,0.0,1.16631376743317,23.6706695556641
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InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,0.090721845626831,2.09383940696716,9.38041877746582,0.841468811035156,40.4599990844727,0.291775077581406,0.0,0.595275402069092,0.427037388086319,1.20944762229919,8.32312965393066,-0.0473481863737106,17.3553714752197,10.9242362976074,0.629848182201385,5.84993171691895,-0.0542925596237183,6.62993574142456,10.0,0.0,4.48265647888184,3.34710741043091,-0.0322443544864655,0.0,6.0,1835.46459960938,0.0,1.0,-0.0217030700296164,1.22670710086823,2166.58520507812,0.0,3092.42138671875,2.89143300056458,0.0,860.0,0.398520827293396,3270.96704101562,1.63741481304169,5.35011386871338,1.98477494716644,2545.82104492188,0.0,0.5,2.0,7.32470655441284,110.0,11.3090038299561,0.858600735664368,0.0,0.0,2.87041640281677,16.1332454681396,0.0,3.54094767570496,286.0,0.0,4.78059816360474,0.0,364.079986572266,0.0360843911767006,1.0,0.164400517940521,68.8254623413086,14.5595951080322,0.16666667163372,0.0,10.0,38.0,0.0,34.3746070861816,7.71070098876953,2.0,6.5242166519165,57.7492179870605,0.0,5.06316947937012,88.6063537597656,15.8948230743408,0.0,0.0,9.73495864868164,0.0,3.19599485397339,76.0386962890625
InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,0.0,0.0,0.0,0.926086783409119,23.7900009155273,0.118922658264637,0.0,0.0,0.0,0.0,0.0,-0.0594613291323185,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,11.7436246871948,0.0,0.0,0.0,0.0,5.85309076309204,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,2.00999999046326,0.0,0.0,0.0,2.35998797416687,1.02456390857697,0.0,0.0,0.0,0.0,0.0,1.16618525981903,0.258198887109756,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,1.0,0.0,0.0,0.0
InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,0.0,4.77620124816895,4.76776695251465,0.803883671760559,110.959999084473,0.324194967746735,0.0,1.47084140777588,0.0,3.56829428672791,3.0909903049469,-0.25776344537735,13.0,0.0,1.16189503669739,2.38388347625732,0.207857683300972,7.40816307067871,0.0,1.0,1.10355341434479,6.12244892120361,-0.19646829366684,1.0,0.0,920.453491210938,2.0,1.0,0.125257968902588,2.19089031219482,953.295166015625,0.335410207509995,1078.37683105469,0.728553414344788,0.5,280.0,0.0,1023.54962158203,0.25,1.43566012382507,0.926776707172394,869.674133300781,0.0,0.5,0.0,2.31066012382507,52.0,1.73299515247345,0.0,2.0,3.34758639335632,3.29203581809998,0.0,0.0,5.67750644683838,146.0,0.0,4.92355966567993,0.0,685.059997558594,0.0,4.0,0.0,38.5826110839844,11.6607990264893,0.0,0.0,0.0,14.0,0.0,34.3139381408691,9.67852687835693,0.0,9.97224903106689,44.3260612487793,0.0,8.14529705047607,34.389705657959,10.1568546295166,0.0,0.0,6.1819806098938,0.0,7.65718603134155,35.8325004577637
InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,0.0555555559694767,1.43785881996155,10.725323677063,0.869657576084137,94.879997253418,0.497004270553589,0.0,1.88988161087036,0.124002821743488,0.70361715555191,6.88235902786255,-0.180402263998985,21.043478012085,8.5908784866333,0.347575187683105,5.42603302001953,0.0293715000152588,8.39273357391357,0.0,0.0,4.89762687683105,5.5,0.0840741917490959,0.0,0.0,1184.10607910156,0.0,0.800000011920929,-0.122992776334286,0.838813781738281,1382.46472167969,0.0134987309575081,1943.64770507812,3.61649513244629,0.0,1078.0,0.114049226045609,2152.31225585938,1.94220995903015,4.830078125,3.13522124290466,2137.96752929688,0.0,0.444444447755814,2.0,6.51092433929443,114.0,10.3406858444214,0.851455628871918,0.0,3.25857257843018,1.25900554656982,4.13085174560547,1.0,1.68115901947021,309.0,0.0,2.1241626739502,3.91424512863159,863.099975585938,0.020833333954215,2.0,0.0383675172924995,31.6839733123779,12.3845481872559,1.44224953651428,1.0,4.0,37.0,0.0,27.7901458740234,6.41943359375,0.0,4.84636640548706,44.4582748413086,4.0,2.94912719726562,45.1969032287598,17.947229385376,0.0,0.0,10.4842882156372,1.0,2.04498720169067,52.2169647216797
InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,0.0,0.0,2.87132024765015,0.81477677822113,87.4300003051758,0.311242431402206,0.0,0.0,0.0,0.0,1.91421353816986,-0.270283311605453,7.0,0.0,0.0,0.25,0.206535488367081,2.34375,0.0,1.0,0.0,2.66666674613953,-0.106848865747452,0.0,0.0,224.317779541016,1.0,1.0,0.0149754844605923,0.589073300361633,218.237945556641,0.0790964961051941,237.654052734375,0.0,0.0,44.0,0.0,155.851867675781,0.0,1.70710682868958,1.20710682868958,27.5131607055664,0.0,0.5,0.0,1.0,28.0,0.0,0.0,1.0,0.0,0.91981852054596,0.0,0.0,0.488938212394714,34.0,0.0,0.0,0.0,154.050003051758,0.0,0.0,0.0,20.6870937347412,5.28974771499634,0.0,0.0,0.0,6.0,0.5,20.7647323608398,3.39047694206238,0.0,2.66997361183167,20.2653427124023,1.0,1.75136542320251,8.99843120574951,5.91421365737915,0.0,0.0,3.12132024765015,0.0,0.33557802438736,1.0
InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,0.234708055853844,0.469137102365494,5.46255350112915,0.855865478515625,,0.274559199810028,0.0,1.0,0.339345902204514,0.238987594842911,3.35105729103088,-0.257948398590088,8.59171581268311,2.71847081184387,0.103508926928043,3.01319003105164,0.281851977109909,3.3950617313385,0.0,0.0,1.86326289176941,2.49307489395142,-0.290753066539764,0.0,0.0,614.731079101562,0.0,1.0,0.160171255469322,0.310001134872437,701.56494140625,0.0,809.763977050781,1.33633148670197,0.0,201.0,0.0,699.65869140625,0.573766946792603,1.13807117938995,0.98559856414795,553.267578125,1.0,0.5,0.0,2.17271661758423,62.0,2.31975698471069,0.0,0.0,0.0,0.277726292610168,2.38110160827637,3.0,0.365296095609665,126.0,0.0,0.330557614564896,0.0,397.059997558594,0.0801747217774391,1.0,0.0710250064730644,14.1599283218384,6.43877744674683,0.0,0.0,0.0,13.0,0.0,14.6618528366089,3.7983021736145,0.0,2.83387994766235,18.5722637176514,0.0,1.30667591094971,14.8280382156372,8.55204200744629,0.0,2.67269611358643,5.73718357086182,0.0,0.831776738166809,14.8246688842773
InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.0833333358168602,5.11293649673462,7.32878637313843,0.447158604860306,110.959999084473,0.341792225837708,0.0,5.32517290115356,0.142258897423744,4.05038070678711,5.23523759841919,-0.258440911769867,16.0555553436279,5.51069116592407,2.44117069244385,4.01741123199463,0.201358571648598,8.22684288024902,6.0,,2.57637596130371,6.14400005340576,-0.194342568516731,,,1418.84057617188,,0.833333313465118,0.0954204350709915,2.58399653434753,1551.7314453125,0.335410207509995,1910.88977050781,1.54124927520752,0.5,708.0,0.0,1798.82666015625,0.836242616176605,2.27692127227783,1.41957592964172,1452.2431640625,0.0,0.454545468091965,4.0,3.26561498641968,82.0,2.90467572212219,0.0,,2.60468912124634,3.89029359817505,0.333333343267441,0.0,6.37894535064697,307.0,0.0,5.63368225097656,0.478091448545456,850.070007324219,0.0277777779847383,3.0,0.0655177310109138,51.2953643798828,14.3969869613647,0.0,0.0,2.0,22.0,0.0,42.2656745910645,11.1060810089111,,11.2886247634888,58.8993225097656,,9.15103435516357,49.6327514648438,13.4328746795654,0.0,0.0,8.59346580505371,,8.21018314361572,46.1238098144531
InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,0.175925925374031,3.71890878677368,8.4661693572998,0.828921914100647,,0.486324965953827,0.0,4.19578075408936,0.417773127555847,2.40251278877258,7.9914379119873,-0.114097781479359,14.9173555374146,14.3636169433594,1.52427458763123,6.77163600921631,-0.0961565524339676,6.01171875,10.0,0.0,5.76115036010742,2.49343585968018,0.0597569458186626,0.0,0.0,1881.42578125,0.0,0.800000011920929,-0.08978271484375,0.96083414554596,2310.60913085938,0.0,3404.0927734375,4.09578990936279,0.0,724.0,0.331546127796173,3657.9609375,2.90776705741882,3.89331889152527,1.26256453990936,2892.39599609375,0.0,0.444444447755814,4.0,6.67327117919922,108.0,10.3786191940308,0.508714139461517,0.0,0.0,2.72970271110535,12.7624530792236,6.0,3.99146032333374,306.0,0.0,5.61305141448975,0.0,296.059997558594,0.168402776122093,0.0,0.346851021051407,34.5244216918945,11.6245155334473,0.200000002980232,0.0,2.0,38.0,0.0,29.6756954193115,7.48245429992676,0.0,6.50081920623779,47.0190200805664,2.0,5.86903953552246,65.8111114501953,14.2756567001343,0.0,0.0,9.66823387145996,0.0,4.54733562469482,53.3403434753418
InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,0.0,0.0,3.0,,86.25,1127.91345214844,0.0,0.0,0.0,0.0,0.0,-902.330749511719,5.0,0.0,0.0,0.0,338.374053955078,1.0,0.0,0.0,0.0,,0.0,0.0,0.0,15.4143323898315,0.0,1.0,0.0,0.0,15.0307598114014,0.0,14.0874357223511,0.0,0.0,16.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.5,0.0,0.0,20.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,4.05000019073486,0.0,0.0,0.0,46.0090942382812,2.73203825950623,3.0,0.0,0.0,0.0,0.0,33.2377510070801,0.948683321475983,0.0,0.0,10.6468143463135,1.0,0.0,0.0,4.5,0.0,0.0,2.0,0.0,0.0,0.0
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.102062076330185,0.242140486836433,2.74318218231201,0.456924378871918,20.2299995422363,0.0549920089542866,,6.08364343643188,0.102062076330185,0.0286887660622597,1.89384686946869,-0.0175801925361156,5.14285707473755,3.04182171821594,0.0,1.30671286582947,-0.00918847601860762,2.34375,6.0,,0.901047587394714,1.5,-0.000699272553902119,,,270.770050048828,,0.333333343267441,-2.80631793430075e-05,0.0745356008410454,280.435668945312,0.0,309.035888671875,0.20412415266037,0.0,42.0,0.0,183.180419921875,0.0,0.40824830532074,0.288675129413605,28.9534301757812,,0.25,5.0,0.433012694120407,30.0,0.40824830532074,0.0,,0.0,0.086066298186779,0.0,0.0,0.0745356008410454,45.0,0.0,0.0573775321245193,0.0,127.01000213623,0.0320750139653683,0.0,0.0143443830311298,7.77446889877319,3.83396482467651,0.0,0.0,1.0,5.0,0.0,7.33209180831909,2.13429045677185,,1.33554911613464,8.66418361663818,,0.756193578243256,5.66418409347534,5.11288404464722,0.0,0.0,3.3938467502594,,0.427994102239609,1.33209192752838
InChI%3D1S%2FCBrN%2Fc2-1-3,0.0,0.0,0.70710676908493,0.642954468727112,23.7900009155273,0.11546678841114,0.0,0.0,0.0,0.0,0.0,-0.0575265251100063,3.0,0.0,0.0,0.0,-0.000206869022804312,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,73.8623504638672,0.0,1.0,0.0,0.0,51.1632652282715,0.0,20.2006053924561,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.01999998092651,0.0,0.0,0.0,46.6180801391602,2.91117453575134,0.0,0.0,0.0,0.0,0.0,7.81886053085327,1.20558726787567,0.0,0.439155042171478,7.75825214385986,0.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986,0.0,0.0,0.0
InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,0.136082768440247,1.51451098918915,13.5483522415161,0.623981416225433,95.9700012207031,1.05155885219574,0.0,5.83003234863281,0.276854544878006,0.757214725017548,9.75496673583984,-0.558466255664825,26.2539024353027,17.3613338470459,0.423099100589752,7.43822765350342,0.0591758377850056,11.7438020706177,10.0,0.0,5.98611402511597,7.82840251922607,0.220341101288795,0.0,1.0,1492.07922363281,3.0,1.0,-0.616881966590881,0.782682538032532,1724.41589355469,0.0134987309575081,2355.9091796875,3.86503672599792,0.608220219612122,2719.0,0.115710437297821,2448.91479492188,2.7624499797821,5.52587032318115,3.24673223495483,2200.4296875,0.0,0.5,6.0,7.19236278533936,150.0,9.98253154754639,0.838727176189423,0.0,1.14099156856537,1.33146333694458,7.40534687042236,2.0,1.50493860244751,737.0,0.0,1.65050780773163,1.00009059906006,1066.11999511719,0.0481125228106976,2.0,0.0817336365580559,48.0001564025879,15.9510536193848,1.19526600837708,2.0,6.0,46.0,2.51648926734924,38.6269454956055,8.56147193908691,0.0,5.96944141387939,60.7958450317383,4.0,3.79345273971558,63.0229530334473,22.4743270874023,0.0,0.0,14.0230941772461,0.0,2.41224527359009,60.5966949462891
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InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,0.0680413842201233,1.21840238571167,8.18744468688965,0.939216792583466,82.6699981689453,0.444013297557831,0.0,1.93097877502441,0.164266422390938,0.812628924846649,5.51601457595825,-0.440693289041519,17.0526313781738,6.11400985717773,0.385160058736801,4.93580198287964,0.405420958995819,7.69526624679565,5.0,1.0,2.7502920627594,5.47919130325317,-0.176020309329033,0.0,0.0,1049.50805664062,2.0,1.0,-0.0648840069770813,0.891286194324493,1150.36511230469,0.0228331927210093,1488.306640625,2.05519866943359,0.5,738.0,0.102062076330185,1451.59204101562,1.06612694263458,2.866854429245,1.9415180683136,1271.87658691406,0.0,0.5,3.0,5.26436519622803,90.0,5.40619039535522,0.117851130664349,1.0,4.24505424499512,1.48969662189484,1.89484846591949,0.0,2.05764985084534,289.0,0.0,1.73209011554718,4.96909332275391,1339.06005859375,0.0240562614053488,1.0,0.0633399710059166,33.4615631103516,13.1371536254883,0.0,0.0,3.0,26.0,1.0,32.4831008911133,7.87600564956665,0.0,5.69394445419312,39.388542175293,1.0,3.67634153366089,42.2247505187988,14.4662551879883,0.0,0.0,8.8979959487915,0.0,2.59409713745117,36.9753074645996
InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,0.253436774015427,2.23324537277222,15.6707019805908,0.897353768348694,71.3499984741211,0.858286559581757,0.0,14.5121641159058,0.329381465911865,1.20035684108734,11.8141860961914,-0.442383587360382,29.5544185638428,24.5746726989746,0.622400879859924,9.32054233551025,-0.0672165527939796,13.6930475234985,16.0,0.0,7.36962747573853,8.77198314666748,0.291839957237244,0.0,1.0,2124.35913085938,2.0,1.0,-0.322464466094971,1.20931839942932,2447.35620117188,0.0134987309575081,3305.8134765625,4.78556680679321,0.200000002980232,4160.0,0.199823915958405,3428.24951171875,3.23324394226074,5.99612665176392,3.35943198204041,3203.98608398438,0.0,0.5,12.0,8.18830871582031,178.0,10.7099618911743,0.866504967212677,0.0,3.13917946815491,1.99712836742401,10.8246412277222,1.0,2.18428802490234,1011.0,0.0,2.40214872360229,4.68361234664917,2291.09008789062,0.0839090570807457,0.0,0.0918058082461357,50.2622680664062,19.5999984741211,0.0,1.0,6.0,54.0,0.534522473812103,42.8561096191406,11.022518157959,0.0,8.39924049377441,66.4170913696289,1.0,5.33173513412476,69.3166122436523,25.5872116088867,0.0,0.0,16.5787372589111,0.0,3.43300366401672,66.4940414428711
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InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.0680413842201233,0.427555739879608,4.80337953567505,0.524643778800964,86.1800003051758,0.0961242616176605,0.0,1.65096366405487,0.175366476178169,0.120613142848015,3.37654876708984,0.00465727504342794,9.09090900421143,5.85380077362061,0.0325636155903339,2.50549149513245,-0.0179443098604679,3.59999990463257,6.0,0.0,1.89818668365479,2.21453285217285,-0.0474402830004692,0.0,0.0,481.759552001953,0.0,0.666666686534882,-0.0189049802720547,0.281375914812088,535.915954589844,0.0,692.737670898438,0.653482377529144,0.0,148.0,0.0322748608887196,587.988159179688,0.307529658079147,1.85140001773834,0.993793487548828,319.478485107422,0.0,0.400000005960464,3.0,2.5294976234436,52.0,3.35758996009827,0.232307806611061,0.0,0.0,0.43682649731636,1.65096366405487,0.0,0.44450169801712,89.0,0.0,0.444592177867889,0.0,214.050003051758,0.0240562614053488,0.0,0.0385360643267632,13.6289024353027,5.65046167373657,0.5,0.0,3.0,14.0,0.0,12.6054878234863,2.90413928031921,0.0,2.07536292076111,17.4357643127441,2.0,1.25118947029114,16.6854667663574,8.43072128295898,0.0,0.0,5.10906076431274,0.0,0.718813240528107,13.2938442230225
InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,0.16666667163372,1.48363316059113,8.27539825439453,0.692255258560181,51.75,0.29605770111084,0.0,7.8177809715271,0.267258912324905,0.844115853309631,6.07122993469238,-0.182741895318031,14.4099721908569,11.1876850128174,0.369522958993912,4.48547697067261,0.0960194766521454,5.96982145309448,12.0,0.0,3.60697960853577,3.99583768844604,-0.0200872048735619,0.0,2.0,1345.64794921875,1.0,0.833333313465118,-0.0446663424372673,0.8663010597229,1528.02380371094,0.0294996798038483,2084.94384765625,2.21104073524475,0.0,638.0,0.0722591653466225,1904.14294433594,1.22949576377869,3.22751998901367,1.97628879547119,1502.93249511719,0.0,0.454545468091965,8.0,4.29651832580566,92.0,5.41310501098633,0.348461717367172,0.0,0.0,1.26994800567627,1.32180213928223,0.0,1.31172931194305,310.0,0.0,1.46287882328033,0.0,423.059997558594,0.0555555559694767,0.0,0.0984206944704056,41.8766670227051,10.9784440994263,0.5,0.0,4.0,25.0,1.0,32.5745506286621,6.47629547119141,0.0,5.18718290328979,43.8001708984375,2.0,3.33471846580505,42.8070106506348,13.1733617782593,0.0,0.0,8.47116374969482,0.0,2.04089665412903,32.5658416748047
InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,0.375,0.666666686534882,6.3639612197876,,0.0,0.0,0.0,0.0,0.0,0.0,4.5,0.0,19.0,0.0,0.0,3.1819806098938,0.0,16.0555553436279,0.0,0.0,2.25,14.222222328186,0.0,0.0,0.0,704.031494140625,0.0,999.0009765625,0.0,0.0,701.635192871094,0.0,701.635192871094,0.0,0.0,125999996928.0,0.0,350.817596435547,0.0,0.0,0.0,0.0,0.0,0.999000012874603,18.0,0.0,72.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1640261632.0,0.0,0.0,0.0,1258.01000976562,0.111111111938953,0.0,0.0,115.686866760254,10.3923044204712,0.0,0.0,0.0,9.0,0.0,18.0,6.0,0.0,3.46410155296326,18.0,0.0,2.0,9.0,12.7279224395752,0.0,0.0,9.0,0.0,1.15470051765442,0.0
InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,0.654243350028992,2.85960912704468,9.34809875488281,0.952272951602936,,0.332660377025604,0.0,7.78182458877563,1.39050257205963,1.70617842674255,7.98821353912354,-0.140425428748131,14.9173555374146,10.0454368591309,0.676883399486542,6.19156312942505,-0.1067750826478,5.32525968551636,4.0,0.0,5.05755996704102,2.60302448272705,0.132175609469414,0.0,0.0,1370.97106933594,2.0,1.0,-0.0631379187107086,1.58112061023712,1636.99304199219,0.142258897423744,2461.25610351562,3.20818495750427,0.333333343267441,819.0,0.486932307481766,2071.79272460938,1.68083155155182,5.3557710647583,2.24775695800781,1477.51232910156,0.0,0.5,4.0,7.63768339157104,112.0,10.0710296630859,0.827156782150269,0.0,6.39328908920288,3.44332981109619,1.77103018760681,0.0,4.40237998962402,345.0,0.0926977023482323,5.40420722961426,4.39169979095459,1924.02001953125,0.366508632898331,4.0,0.747251510620117,21.5489387512207,13.1090250015259,0.0,0.0,2.0,31.0,0.0,23.3283672332764,7.8144884109497,0.0,7.06445741653442,36.988826751709,0.0,5.44647932052612,34.0991134643555,14.3804693222046,0.160557135939598,0.0,9.45174312591553,0.0,3.76619219779968,23.9925518035889
InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,0.0,1.28772461414337,5.01995182037354,0.642891108989716,121.26000213623,0.177577093243599,0.0,0.0,0.0,0.840137720108032,3.35349273681641,-0.155359894037247,12.0,0.0,0.224719107151031,1.19245004653931,0.0841490626335144,5.61224508285522,0.0,0.0,0.799572467803955,5.32544374465942,0.00510031124576926,2.0,0.0,1310.77294921875,0.0,0.75,-0.070487879216671,1.02779829502106,1365.89172363281,0.0,1562.30541992188,0.607122421264648,0.0,226.0,0.580584764480591,1346.36462402344,0.222222223877907,2.41421365737915,1.13807117938995,912.896911621094,0.0,0.428571432828903,0.0,1.19245004653931,50.0,1.2142448425293,0.471404522657394,2.0,0.0,2.79835605621338,0.333333343267441,2.0,2.04103374481201,122.0,0.0,1.99655795097351,2.52982211112976,397.059997558594,0.0,0.0,0.0,37.2309875488281,10.4639129638672,0.0,0.0,0.0,13.0,0.0,24.8040046691895,5.64440631866455,0.0,5.23244476318359,38.0489349365234,0.0,4.20304012298584,42.8407173156738,9.723614692688,0.0,0.0,5.44726467132568,2.0,1.94427692890167,18.3510818481445
InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,0.0555555559694767,0.696482062339783,6.86248731613159,0.826129913330078,45.060001373291,0.361986547708511,0.0,0.5,0.182469829916954,0.450664043426514,4.92679405212402,-0.314765930175781,14.0625,5.60977554321289,0.169980317354202,4.26518583297729,0.221973538398743,6.07438039779663,4.0,0.0,2.198317527771,3.76923084259033,-0.104654677212238,0.0,0.0,921.848571777344,1.0,0.800000011920929,-0.0337714366614819,0.677049815654755,1033.14611816406,0.0,1394.52294921875,1.79931449890137,0.0,450.0,0.120451420545578,1395.05151367188,0.863933205604553,2.61187124252319,1.40864825248718,1136.58337402344,1.0,0.444444447755814,2.0,4.71788215637207,76.0,4.89630651473999,0.268245965242386,0.0,2.74640130996704,1.09283721446991,4.38093566894531,1.0,1.8691246509552,214.0,0.0,1.56872057914734,7.68199014663696,916.039978027344,0.020833333954215,0.0,0.0594887882471085,18.268913269043,10.4045896530151,0.0,0.0,4.0,23.0,0.5,17.8272018432617,5.07540988922119,1.0,3.90834641456604,24.8779563903809,0.0,2.31221318244934,25.4913864135742,12.2925291061401,0.0,0.0,7.4515962600708,1.0,1.83155691623688,24.1590156555176
InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,0.0680413842201233,0.466823786497116,5.70230436325073,0.71807724237442,97.4599990844727,0.273471415042877,0.0,1.65096366405487,0.146608799695969,0.211075484752655,4.07534074783325,-0.0995837524533272,11.0769233703613,6.83080291748047,0.0781631097197533,3.05712747573853,0.0233176965266466,4.48148155212402,5.0,0.0,1.92928433418274,2.72108840942383,-0.0592423751950264,0.0,0.0,555.133056640625,0.0,0.75,0.036413986235857,0.312949061393738,628.626892089844,0.0,830.966979980469,1.22185516357422,0.0,246.0,0.0496550165116787,761.833862304688,0.868330419063568,2.486496925354,1.20511829853058,480.485900878906,0.0,0.428571432828903,3.0,3.18600940704346,62.0,3.51411080360413,0.398974478244781,0.0,0.0,0.551549732685089,3.14734530448914,1.0,0.561210513114929,135.0,0.0,0.494060397148132,0.0,205.059997558594,0.0240562614053488,0.0,0.0366753078997135,16.8178520202637,6.42857313156128,1.30139529705048,1.0,3.0,18.0,0.0,15.1034860610962,3.29319500923157,1.0,2.33381581306458,21.5420475006104,3.0,1.4763765335083,21.4876613616943,10.0080718994141,0.0,0.0,6.01974439620972,0.0,0.858450591564178,18.4560260772705
InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,0.170103460550308,1.52466058731079,7.84785556793213,0.871705710887909,,0.386661142110825,0.0,9.37767028808594,0.234292045235634,1.00441408157349,6.14264965057373,-0.240159466862679,15.3900003433228,11.8114175796509,0.518423974514008,5.03637409210205,0.0162620153278112,7.69526624679565,6.0,0.0,3.3944194316864,4.5,0.082661084830761,0.0,2.0,1304.86437988281,1.0,0.800000011920929,-0.103683397173882,0.677426218986511,1477.19299316406,0.0,1940.74572753906,2.46581244468689,0.0,721.0,0.0786107331514359,1833.34228515625,1.52085471153259,2.16528463363647,1.03125095367432,1696.07177734375,0.0,0.444444447755814,3.0,3.51384210586548,92.0,4.36996507644653,0.164266422390938,0.0,1.90865612030029,1.22619640827179,3.14734530448914,0.0,1.72813856601715,280.0,0.079056940972805,1.8248518705368,0.718608200550079,1102.05004882812,0.0799579620361328,5.0,0.100718222558498,35.9199523925781,12.2526407241821,0.0,1.0,3.0,24.0,0.0,25.3985843658447,7.06551456451416,0.0,5.35523653030396,35.6617698669434,0.0,3.65130186080933,35.6408004760742,13.6649255752563,0.144337564706802,0.0,9.20270824432373,1.0,2.66158413887024,42.4930610656738
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.102062076330185,0.268005818128586,2.91228413581848,0.386309921741486,0.0,0.147481873631477,0.0,3.96540641784668,0.0721687823534012,0.0486815720796585,2.30209517478943,-0.055682860314846,6.125,0.0,0.0111111113801599,1.59538793563843,-0.0484479926526546,3.11111116409302,2.0,0.0,1.10517168045044,1.79999995231628,0.0549362823367119,0.0,0.0,265.990264892578,1.0,0.666666686534882,-0.0238798297941685,0.0577350258827209,278.521118164062,0.0,310.947265625,0.348461717367172,0.0,64.0,0.0,212.722015380859,0.144337564706802,0.492799282073975,0.20412415266037,67.0353469848633,1.0,0.400000005960464,0.0,0.594861328601837,34.0,0.492799282073975,0.0,0.0,0.0,0.0977283865213394,0.0,0.0,0.0966604053974152,60.0,0.0,0.0719123482704163,0.0,140.039993286133,0.0304290316998959,2.0,0.0136082759127021,10.2689142227173,4.27983808517456,0.0,0.0,0.0,7.0,0.333333343267441,9.96519756317139,2.31988120079041,0.0,1.38356494903564,11.2696714401245,1.0,0.839112281799316,8.9372091293335,5.81999111175537,0.0,0.0,3.9318516254425,1.0,0.471429884433746,3.83036923408508
InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,0.151374712586403,0.900191307067871,5.54716634750366,0.836698830127716,34.1399993896484,0.0570435300469398,0.0,8.73702907562256,0.24254684150219,0.399133712053299,4.48649168014526,0.000557311635930091,9.55102062225342,10.127366065979,0.210860431194305,3.81595873832703,-0.0162229556590319,4.02216053009033,8.0,0.0,3.07484126091003,1.91999995708466,-0.0115078771486878,0.0,0.0,698.903930664062,0.0,1.0,-0.00129119679331779,0.257319629192352,813.083618164062,0.0,1100.84362792969,1.70910620689392,0.0,226.0,0.0534484498202801,1024.65747070312,1.1527236700058,1.88458144664764,0.772165536880493,652.684997558594,0.0,0.5,7.0,3.02254009246826,66.0,4.2090048789978,0.259679704904556,0.0,0.0,0.584611296653748,2.38110160827637,0.0,0.79638934135437,130.0,0.0,0.87075275182724,0.0,285.029998779297,0.0518340393900871,0.0,0.068462461233139,14.9089260101318,6.80516195297241,0.5,0.0,1.0,19.0,0.0,15.2731170654297,3.91012239456177,0.0,2.75538396835327,20.7710227966309,2.0,1.96331775188446,20.8269233703613,9.25914859771729,0.0,0.0,6.2876935005188,0.0,1.3675183057785,17.4911079406738
InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,0.20412415266037,0.644287526607513,6.23109436035156,0.879399299621582,,0.257276147603989,0.0,5.69588470458984,0.131094351410866,0.269269406795502,4.67089414596558,-0.151150017976761,11.484375,5.75657844543457,0.149924233555794,3.90320348739624,0.0412155240774155,5.91499996185303,6.0,0.0,2.43085741996765,3.81096410751343,0.0456386096775532,0.0,0.0,898.305236816406,0.0,0.800000011920929,-0.164017975330353,0.301312297582626,993.48828125,0.0,1223.16967773438,1.33397555351257,0.0,411.0,0.0,915.996765136719,0.893950521945953,1.14638590812683,0.696923434734344,806.70068359375,3.0,0.444444447755814,5.0,1.91570425033569,72.0,1.96180355548859,0.0,0.0,0.0,0.419836312532425,1.19055080413818,2.0,0.503469109535217,228.0,0.0707106813788414,0.357917159795761,0.0,415.059997558594,0.067430354654789,1.0,0.032022051513195,23.3421745300293,8.47770118713379,0.0,1.0,1.0,15.0,0.0,21.3062553405762,4.9884729385376,1.0,3.46341633796692,28.3607444763184,0.0,2.16759896278381,18.7186870574951,10.5102252960205,0.144337564706802,2.16745042800903,7.34333658218384,0.0,1.3986439704895,20.6632518768311
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0370370373129845,1.00110292434692,5.154700756073,0.374617755413055,0.0,0.189304560422897,0.0,0.0,0.222222223877907,0.45367643237114,4.97606754302979,-3.46944695195361e-18,10.0833330154419,0.0,0.120535716414452,2.87293410301208,-0.0946522802114487,3.3950617313385,6.0,0.0,1.65868926048279,1.5625,-0.0473261401057243,0.0,6.0,1112.02917480469,0.0,0.25,3.46944695195361e-18,0.85042005777359,1287.06384277344,0.0,1797.39135742188,0.829344630241394,0.0,174.0,0.482142865657806,1744.31628417969,0.222222223877907,3.64273452758789,1.15470051765442,845.620544433594,0.0,0.200000002980232,0.0,4.97606754302979,60.0,7.01965713500977,0.666666686534882,0.0,0.0,2.77899146080017,9.1254653930664,0.0,3.65978360176086,102.0,0.0,4.78164720535278,0.0,12.0600004196167,0.015625,0.0,0.106302507221699,58.2765197753906,9.80336093902588,0.0,0.0,6.0,21.0,0.0,23.7104244232178,4.90168046951294,0.0,4.15168046951294,41.4208488464355,0.0,4.0044116973877,90.6973724365234,9.46410179138184,0.0,0.0,5.46410179138184,0.0,2.00220584869385,69.986946105957
InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,0.151374712586403,1.57254135608673,14.038197517395,0.833206951618195,154.190002441406,1.45464694499969,2.0,3.10826730728149,0.234116762876511,0.821957111358643,9.41777324676514,-1.18726825714111,27.24609375,9.16432857513428,0.40568420290947,8.42908096313477,0.988088190555573,12.4592590332031,6.0,0.0,5.84530067443848,8.6982250213623,-0.931849837303162,0.0,0.0,1746.84399414062,3.0,1.0,0.804948806762695,0.827982544898987,2029.23486328125,0.0361295826733112,2839.3603515625,4.29439067840576,0.382096260786057,2872.0,0.120112083852291,2918.36889648438,2.49477934837341,4.76305818557739,3.25765705108643,2872.54711914062,1.0,0.5,5.0,8.52832508087158,154.0,10.9171991348267,0.428855359554291,0.0,0.846259415149689,1.39180076122284,7.98217487335205,2.0,1.88547956943512,704.0,0.0,1.98734414577484,1.32432758808136,1006.15997314453,0.0422115363180637,0.0,0.0562153607606888,49.9971656799316,15.658763885498,1.42381393909454,3.0,5.0,46.0,1.8318430185318,47.0432205200195,8.6140718460083,1.0,6.05782175064087,66.2425689697266,3.0,3.87954211235046,65.1478652954102,23.1814346313477,0.0,2.38110160827637,14.5120763778687,0.0,2.63299870491028,78.1131744384766
InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,1.08287715911865,2.18721675872803,14.3701820373535,0.925059080123901,59.3199996948242,0.813556492328644,0.0,12.9015808105469,1.33655846118927,1.15254080295563,10.7517795562744,-0.402275860309601,25.6198348999023,18.8104515075684,0.59084278345108,7.99652194976807,-0.0640037804841995,10.5081214904785,13.0,0.0,6.24100828170776,6.53333330154419,0.162132665514946,0.0,1.0,1809.13952636719,2.0,1.0,-0.106892615556717,1.72739160060883,2135.46630859375,0.180165395140648,2785.6416015625,4.09077978134155,0.200000002980232,2982.0,0.283230572938919,2722.4501953125,2.86434149742126,6.26239585876465,3.6721932888031,2581.1298828125,0.0,0.5,9.0,7.57810211181641,164.0,9.41362380981445,0.977823317050934,0.0,2.62408518791199,2.65281128883362,7.59643507003784,2.0,2.64596772193909,802.0,0.407229274511337,2.83434271812439,3.7276782989502,1774.07995605469,0.549978196620941,0.0,0.551956474781036,45.9022827148438,17.4452991485596,0.0,1.0,3.0,45.0,0.534522473812103,38.523738861084,9.79046726226807,0.0,8.17801570892334,59.7523536682129,1.0,5.42592525482178,64.0767974853516,22.8111896514893,0.496193736791611,0.0,14.5350608825684,0.0,3.28058481216431,53.4645805358887
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0833333358168602,0.59917026758194,3.3650438785553,0.551614582538605,0.0,0.0509229935705662,0.0,3.30192732810974,0.16666667163372,0.125988155603409,2.30453038215637,-0.0152897946536541,6.125,5.65685415267944,0.0,1.4267463684082,-0.00233003846369684,2.51999998092651,6.0,0.0,1.30473780632019,1.79999995231628,-0.00136178592219949,0.0,2.0,452.600219726562,0.0,0.666666686534882,-0.0231314580887556,0.377964466810226,480.79052734375,0.0,564.630737304688,0.333333343267441,0.0,62.0,0.0,375.508026123047,0.0,0.81649661064148,0.577350258827209,101.468994140625,0.0,0.400000005960464,4.0,0.760079681873322,36.0,1.13807117938995,0.0,0.0,0.0,0.436435788869858,0.333333343267441,0.0,0.344206035137177,58.0,0.0,0.499412149190903,0.0,88.0199966430664,0.0277777779847383,0.0,0.0629940778017044,23.4255065917969,5.57718801498413,0.0,0.0,2.0,7.0,0.0,11.9034748077393,2.95526051521301,0.0,2.30930733680725,17.8069496154785,0.0,1.30749583244324,14.8069496154785,5.98312759399414,0.0,0.0,3.78769373893738,0.0,0.681525647640228,5.90347480773926
InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,0.0555555559694767,1.00280737876892,6.62033891677856,0.910674154758453,46.5299987792969,0.447163045406342,0.0,0.333333343267441,0.205950379371643,0.445324182510376,5.00685262680054,-0.157512053847313,13.0666666030884,6.03235626220703,0.17229925096035,3.03159093856812,-0.194338232278824,5.36507940292358,6.0,0.0,2.52105569839478,3.5,0.164240017533302,0.0,3.0,930.577270507812,1.0,1.0,-0.00204457435756922,0.720471560955048,1047.67028808594,0.0,1391.07458496094,1.43489241600037,0.0,374.0,0.167235270142555,1304.79309082031,0.699505209922791,3.19981026649475,1.44280898571014,897.978942871094,0.0,0.5,2.0,2.98479056358337,72.0,4.72616195678711,0.520220041275024,0.0,0.447213590145111,1.36522090435028,5.79836463928223,1.0,1.24924266338348,181.0,0.0,1.73380899429321,2.00414514541626,274.059997558594,0.020833333954215,0.0,0.0793735086917877,40.4616661071777,9.89744091033936,0.5,1.0,4.0,21.0,0.666666686534882,22.1835803985596,5.08912324905396,1.0,4.01665639877319,35.4774436950684,1.0,2.64384078979492,46.2324714660645,11.5854215621948,0.0,0.0,6.9135913848877,0.0,1.41685914993286,34.4479637145996
InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,0.219416096806526,1.60073208808899,11.2188606262207,0.640739023685455,,0.740772068500519,2.0,7.44107437133789,0.426455110311508,0.746604859828949,9.03736305236816,-0.395265847444534,20.7270412445068,17.6330165863037,0.442419350147247,7.10737991333008,-0.152308851480484,9.97229957580566,12.0,0.0,5.91156578063965,5.99728393554688,0.277015149593353,0.0,1.0,1497.61169433594,3.0,0.888888895511627,-0.149510130286217,0.672832727432251,1709.32800292969,0.0,2289.68432617188,3.66904950141907,0.608220219612122,2011.0,0.0363085232675076,2235.75927734375,2.8011519908905,3.5709273815155,1.7057853937149,1836.17663574219,0.0,0.470588237047195,8.0,4.87999296188354,132.0,6.86026287078857,0.25,0.0,2.49999976158142,1.03859579563141,5.95735359191895,1.0,1.22557258605957,710.0,0.0,1.36988759040833,2.48815250396729,1375.06994628906,0.0662677958607674,1.0,0.094033494591713,37.5306053161621,15.0645732879639,0.0,3.0,4.0,38.0,0.825481832027435,32.9411239624023,8.46217250823975,0.0,5.86330652236938,47.5494422912598,1.0,3.6948127746582,47.8535308837891,18.5182971954346,0.0,0.333333343267441,12.5460453033447,0.0,2.40124607086182,39.8816719055176
InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,0.102062076330185,0.779039084911346,2.74318218231201,0.350457340478897,26.0200004577637,0.0269772820174694,0.0,6.08364343643188,0.102062076330185,0.117851130664349,1.89384686946869,-0.00865923427045345,5.14285707473755,3.04182171821594,0.0,1.30671286582947,-0.00447217142209411,2.34375,0.0,0.0,0.901047587394714,1.5,-0.000343292398611084,0.0,0.0,327.382263183594,0.0,0.333333343267441,-1.39431194838835e-05,0.16666667163372,338.857635498047,0.0,374.345489501953,0.20412415266037,0.0,42.0,0.0,222.997207641602,0.0,0.40824830532074,0.288675129413605,36.6865196228027,0.0,0.25,0.0,0.433012694120407,30.0,0.40824830532074,0.0,0.0,0.0,0.235702261328697,0.0,0.0,0.25,45.0,0.0,0.235702261328697,0.0,358.010009765625,0.102062076330185,5.0,0.0589255653321743,7.35998821258545,4.69023466110229,0.0,0.0,0.0,5.0,0.0,7.16618537902832,3.14982986450195,0.0,2.39809012413025,8.33237075805664,0.0,1.64982986450195,5.33237028121948,5.11288404464722,0.0,0.0,3.3938467502594,0.0,1.13416683673859,1.16618525981903
InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,0.0680413842201233,0.623534619808197,6.75492286682129,0.950120508670807,110.029998779297,0.298336118459702,0.0,1.65096366405487,0.184195280075073,0.313660830259323,3.87427687644958,-0.236037582159042,12.0714282989502,5.85380077362061,0.0884123668074608,2.77535319328308,0.0752434656023979,4.67999982833862,5.0,0.0,2.10221409797668,4.3878116607666,0.0536388121545315,0.0,0.0,789.323608398438,1.0,1.0,-0.0475464202463627,0.565622448921204,859.956176757812,0.0263853166252375,1144.84313964844,1.44199883937836,0.0,323.0,0.0416666679084301,945.917175292969,0.472422391176224,2.110426902771,2.25170421600342,681.85009765625,0.0,0.5,3.0,2.52277731895447,68.0,3.0443069934845,0.117851130664349,0.0,1.04004192352295,0.610434114933014,1.65096366405487,0.0,0.623062372207642,170.0,0.0,0.652079582214355,1.65096366405487,394.070007324219,0.0240562614053488,0.0,0.0499732792377472,23.9456043243408,7.84846973419189,1.5,0.0,3.0,16.0,1.5,25.1114349365234,4.43060493469238,1.0,3.26190948486328,27.7571105957031,2.0,1.67259275913239,20.8252925872803,10.7675848007202,0.0,0.0,6.38282871246338,0.0,1.00856387615204,17.8306789398193
InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.0833333358168602,0.57672393321991,5.44592428207397,0.725852787494659,52.5999984741211,0.560497939586639,0.0,3.30192732810974,0.096225045621395,0.270205736160278,4.71387338638306,-0.398015141487122,12.0714282989502,8.59655952453613,0.146443098783493,2.94971776008606,0.200271517038345,5.77777767181396,4.0,0.0,2.01174688339233,3.27272725105286,-0.0743746683001518,0.0,0.0,627.04638671875,2.0,0.800000011920929,0.0291616916656494,0.25,694.000244140625,0.0,883.712585449219,1.30858826637268,0.142857149243355,327.0,0.0277777779847383,839.52197265625,1.00191926956177,2.17851138114929,0.804737865924835,574.790283203125,0.0,0.444444447755814,4.0,2.61734342575073,64.0,2.65258955955505,0.235702261328697,0.0,1.78885436058044,0.50809121131897,2.40685200691223,2.0,0.528737425804138,184.0,0.0,0.459544599056244,2.00788974761963,394.040008544922,0.0277777779847383,0.0,0.0277777779847383,17.0978755950928,7.9423942565918,0.142857149243355,2.0,2.0,19.0,1.06904494762421,15.9925518035889,3.9543604850769,0.0,2.56051349639893,20.8773059844971,2.0,1.72709548473358,22.3209190368652,10.5520420074463,0.0,0.0,6.68507051467896,0.0,0.978095650672913,16.6567363739014
InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,0.136082768440247,1.58153247833252,13.8419399261475,0.865398168563843,118.480003356934,0.753110826015472,0.0,4.52188587188721,0.276854544878006,0.81821471452713,8.79303169250488,-0.371339350938797,24.2711067199707,14.4383792877197,0.467776983976364,7.15690565109253,0.121464982628822,9.42768573760986,10.0,0.0,5.58405637741089,7.038733959198,-0.0368135124444962,0.0,1.0,1668.76000976562,1.0,0.857142865657806,-0.245803594589233,1.25786304473877,1928.88525390625,0.0781292915344238,2724.533203125,3.66032886505127,0.0,2154.0,0.118116065859795,2691.50561523438,2.74849605560303,5.68117904663086,4.51871728897095,2528.32861328125,1.0,0.461538463830948,6.0,8.07079792022705,146.0,10.8452682495117,0.838727176189423,0.0,0.792028784751892,1.48486232757568,6.48384094238281,1.0,1.75102126598358,588.0,0.0,1.94033169746399,1.16361248493195,765.130004882812,0.0481125228106976,0.0,0.0817336365580559,51.7134284973145,14.9818801879883,2.19557762145996,1.0,6.0,43.0,0.812599003314972,44.0287208557129,8.51706409454346,1.0,6.66270399093628,62.6876525878906,4.0,3.72386336326599,62.3683853149414,21.27565574646,0.0,0.0,12.7756938934326,0.0,2.46102857589722,63.2957305908203
InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,0.268728733062744,1.84432637691498,12.0255289077759,0.438077092170715,27.6900005340576,0.433087289333344,0.0,21.7277736663818,0.290612131357193,1.02273321151733,9.36515808105469,-0.223544538021088,22.6800003051758,18.0246696472168,0.603829324245453,7.46414279937744,-0.0238341130316257,11.4075002670288,16.0,0.0,5.6310772895813,7.33506965637207,0.0377779640257359,0.0,0.0,1737.19714355469,3.0,1.0,-0.0549494549632072,1.36241543292999,1961.212890625,0.176776692271233,2588.88305664062,3.70964646339417,0.400594353675842,2492.0,0.201184466481209,2489.35864257812,2.59251117706299,3.74524021148682,2.01131105422974,2123.67895507812,0.0,0.5,13.0,5.30019283294678,140.0,5.92872953414917,0.348461717367172,0.0,7.11540079116821,1.82908844947815,1.9222846031189,0.0,2.1013240814209,814.0,0.0,1.89715969562531,2.53436899185181,2608.03002929688,0.087630569934845,3.0,0.0693057775497437,30.3234062194824,16.8516178131104,0.0,0.0,5.0,39.0,0.0,31.9925518035889,9.69602966308594,0.0,7.39659214019775,42.988826751709,0.0,4.55578422546387,42.6530113220215,19.8217792510986,0.0,0.0,13.564811706543,0.0,2.99976396560669,36.6567344665527
InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,0.0555555559694767,0.591205477714539,5.28918552398682,0.563085198402405,60.1599998474121,0.135993793606758,0.0,0.5,0.198741674423218,0.284130305051804,4.08701467514038,0.000715754518751055,10.0833330154419,5.11154460906982,0.0723724663257599,2.58578085899353,-0.0212455000728369,3.80622839927673,6.0,0.0,1.98182582855225,2.25,-0.033577099442482,0.0,2.0,671.283203125,0.0,0.5,-0.0715056657791138,0.511299014091492,759.587097167969,0.0,1009.60852050781,1.08014357089996,0.0,188.0,0.106913715600967,904.378234863281,0.420854866504669,2.66998910903931,1.16385459899902,485.589569091797,0.0,0.333333343267441,2.0,2.97765898704529,58.0,4.23471641540527,0.438832193613052,0.0,0.0,0.94173264503479,3.53277564048767,0.0,1.09986865520477,110.0,0.0,1.14176058769226,0.0,124.059997558594,0.020833333954215,0.0,0.0685906410217285,29.6944217681885,7.26354789733887,0.5,0.0,4.0,17.0,0.0,17.3427772521973,3.66602420806885,0.0,2.89460110664368,26.910343170166,2.0,1.90005350112915,31.6846027374268,9.30096530914307,0.0,0.0,5.51974439620972,0.0,1.15187275409698,29.1615123748779
InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.185395404696465,1.49697196483612,8.66006851196289,0.745176017284393,,0.400459736585617,1.0,15.0166501998901,0.176776692271233,0.818955838680267,6.61106395721436,-0.269580870866776,17.3553714752197,11.0710687637329,0.490683525800705,5.00257158279419,0.0625398606061935,9.20918369293213,8.0,0.0,4.16076517105103,5.9504132270813,0.0527611821889877,0.0,0.0,1287.078125,1.0,0.833333313465118,-0.10362783819437,0.67165869474411,1434.05639648438,0.0,1836.19482421875,2.60735750198364,0.0,1004.0,0.0288675129413605,1812.16625976562,1.81965374946594,2.10918354988098,1.14982986450195,1623.35498046875,0.0,0.454545468091965,8.0,2.78713035583496,100.0,3.64454054832458,0.0833333358168602,0.0,5.57715082168579,0.956827700138092,0.793700516223907,0.0,1.01747334003448,377.0,0.0,1.16747057437897,1.59398782253265,1605.0400390625,0.0526229776442051,3.0,0.0420931950211525,22.8544330596924,12.99001121521,0.0,2.0,3.0,27.0,0.0,23.9936656951904,7.1244912147522,0.0,5.26084232330322,30.0212841033936,0.0,3.32289505004883,29.1874694824219,15.0791397094727,0.0,0.0,10.1858720779419,2.0,2.08745241165161,25.8277587890625
InChI%3D1S%2FCClN%2Fc2-1-3,0.0,0.0,0.70710676908493,0.735866904258728,23.7900009155273,0.127181217074394,0.0,0.0,0.0,0.0,0.0,-0.0706582590937614,3.0,0.0,0.0,0.0,0.00706765288487077,2.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,47.3094863891602,0.0,1.0,0.0,0.0,32.8861351013184,0.0,13.36851978302,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,2.01999998092651,0.0,0.0,0.0,11.0727415084839,2.08110690116882,0.0,0.0,0.0,0.0,0.0,4.11792278289795,0.790553510189056,0.0,0.253546267747879,3.44227266311646,0.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986,0.0,0.0,0.0
InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,0.268728733062744,3.46967554092407,9.0899429321289,,,0.344862997531891,3.0,14.3924131393433,0.321817278862,2.2895667552948,7.41226863861084,-0.186039105057716,15.8790168762207,14.4207906723022,1.40211200714111,5.82879686355591,0.0073405560106039,7.51300716400146,5.0,0.0,4.62664175033569,4.26035499572754,0.00651648081839085,0.0,0.0,1149.76879882812,0.0,1.0,0.0237545687705278,0.98254805803299,1334.36315917969,0.0,1803.46496582031,3.11371231079102,0.0,925.0,0.176776692271233,1728.79504394531,2.17678999900818,2.58604741096497,1.25089049339294,1592.57690429688,0.0,0.5,6.0,3.69925904273987,108.0,5.05335521697998,0.136082768440247,0.0,0.0,2.27472257614136,1.53261888027191,1.0,3.15866279602051,346.0,0.0298142395913601,3.89306855201721,0.0,876.059997558594,0.0809346437454224,1.0,0.144024193286896,29.5519638061523,12.1555290222168,0.0,0.0,2.0,28.0,0.0,29.3695545196533,8.24893474578857,0.0,7.12454414367676,41.6260566711426,0.0,5.94784021377563,39.2444381713867,14.6564893722534,0.144337564706802,0.5,10.2203464508057,0.0,4.53839540481567,33.9027099609375
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.102062076330185,0.335167527198792,2.91228413581848,0.864959955215454,0.0,0.0,0.0,7.73231601715088,0.0721687823534012,0.0823979601264,2.30209517478943,0.0,6.125,3.96540641784668,0.0261891391128302,1.59538793563843,0.0,3.11111116409302,6.0,0.0,1.10517168045044,1.79999995231628,0.0,0.0,0.0,387.989349365234,0.0,0.666666686534882,0.0,0.096225045621395,404.009490966797,0.0,453.287109375,0.348461717367172,0.0,64.0,0.0,327.250152587891,0.144337564706802,0.492799282073975,0.20412415266037,119.919326782227,0.0,0.400000005960464,5.0,0.594861328601837,34.0,0.492799282073975,0.0,0.0,2.00414514541626,0.179152488708496,0.0,0.0,0.174792468547821,60.0,0.0,0.119434997439384,0.5,200.0,0.0320750139653683,0.0,0.0185185186564922,8.0,4.67120838165283,0.0,1.0,1.0,7.0,0.0,8.0,2.60760712623596,0.0,1.6148077249527,9.0,0.0,1.03527474403381,7.0,5.81999111175537,0.0,0.0,3.9318516254425,0.0,0.589121699333191,3.0
InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,0.0680413842201233,1.60089433193207,8.02384567260742,0.552558720111847,46.6100006103516,0.542907118797302,0.0,7.29205322265625,0.135508760809898,0.910751640796661,6.61249589920044,-0.286323249340057,19.0476188659668,14.2187824249268,0.45286962389946,5.21059322357178,-0.0641415268182755,9.90397834777832,4.0,0.0,4.04826259613037,5.28979587554932,0.222382694482803,0.0,1.0,1353.05261230469,1.0,0.800000011920929,-0.224290192127228,0.462558060884476,1533.67407226562,0.0,2049.28735351562,2.64796280860901,0.0,888.0,0.088229551911354,2320.94677734375,1.52387678623199,2.78817558288574,1.10490465164185,2265.66381835938,0.0,0.444444447755814,3.0,4.64399576187134,96.0,6.87403726577759,0.252697080373764,0.0,5.30713558197021,1.15230226516724,4.25141477584839,2.0,1.76410114765167,296.0,0.0,2.22228002548218,3.52267241477966,1429.05004882812,0.0240562614053488,5.0,0.0447789765894413,31.3961486816406,13.5734367370605,0.200000002980232,2.0,3.0,32.0,0.63245552778244,24.7786617279053,7.7458233833313,0.0,4.81777048110962,32.2727813720703,2.0,3.47140550613403,40.1422080993652,15.8280630111694,0.0,0.0,10.082447052002,1.0,2.40588784217834,42.2249526977539
InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,0.0,0.0,1.80209517478943,0.757214188575745,46.3300018310547,0.195165738463402,0.0,0.0,0.0,0.0,0.81649661064148,-0.13063557446003,5.0,0.0,0.0,0.0,0.0570457205176353,2.25,0.0,0.0,0.0,4.0,-0.023993007838726,0.0,0.0,117.620849609375,0.0,0.5,0.0,0.149071201682091,103.590843200684,0.0,90.324577331543,0.0,0.0,18.0,0.0,32.3028564453125,0.0,0.40824830532074,0.40824830532074,0.0,0.0,0.333333343267441,0.0,0.0,16.0,0.0,0.0,0.0,0.5,0.0608580633997917,0.0,0.0,0.0,19.0,0.0,0.0,0.0,80.0299987792969,0.0,0.0,0.0,6.49444532394409,3.01016235351562,0.0,0.0,0.0,2.0,0.0,5.02445030212402,1.19931364059448,0.0,0.770878255367279,4.88583660125732,1.0,0.166267320513725,2.88555788993835,4.28445720672607,0.0,0.0,2.27005553245544,1.0,0.0,0.0
InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,0.0680413842201233,0.699345469474792,6.23216390609741,0.8033367395401,45.060001373291,0.352709263563156,0.0,1.65096366405487,0.184195280075073,0.341015696525574,5.02725315093994,-0.191585466265678,13.0666666030884,6.4474196434021,0.161826550960541,3.03359055519104,-0.0297609008848667,5.91499996185303,6.0,0.0,2.16881251335144,3.81096410751343,0.108924016356468,0.0,2.0,867.3154296875,1.0,0.800000011920929,-0.0737990215420723,0.53787088394165,957.790771484375,0.0,1227.57019042969,1.33240854740143,0.0,394.0,0.125400274991989,1122.13122558594,0.785817086696625,2.66405010223389,1.14693319797516,770.507629394531,1.0,0.444444447755814,3.0,2.79942178726196,70.0,3.42391967773438,0.333333343267441,0.0,1.03570473194122,1.11230373382568,2.40685200691223,1.0,0.889656066894531,204.0,0.0,0.936864912509918,1.66633629798889,415.059997558594,0.0240562614053488,0.0,0.0653127580881119,32.6944198608398,9.74972629547119,0.0,0.0,3.0,20.0,0.333333343267441,20.7858657836914,4.80439043045044,1.0,3.50465774536133,30.4366092681885,0.0,2.42682385444641,38.1765632629395,11.4222850799561,0.0,0.0,7.04091262817383,1.0,1.11445260047913,22.3388557434082
InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,0.0680413842201233,1.3444105386734,4.80337953567505,0.730384647846222,20.2299995422363,0.0752622708678246,0.0,1.65096366405487,0.175366476178169,0.915320217609406,3.35415959358215,-0.0240425206720829,9.09090900421143,6.83080291748047,0.174703046679497,2.6792049407959,-0.0120851658284664,3.59999990463257,0.0,0.0,1.46274888515472,2.21453285217285,-0.00141777843236923,0.0,0.0,642.672729492188,0.0,1.0,-8.63958412082866e-05,0.863500475883484,708.489624023438,0.0,915.533935546875,1.04373681545258,0.0,150.0,0.179115906357765,795.748779296875,0.196418553590775,1.83847367763519,0.993793487548828,469.149505615234,0.0,0.5,0.0,2.72335362434387,52.0,2.77096581459045,0.232307806611061,0.0,2.88884544372559,1.52066850662231,3.14734530448914,0.0,1.88056206703186,95.0,0.0,1.93211650848389,4.83966255187988,851.010009765625,0.0680413842201233,3.0,0.137754127383232,11.7744693756104,7.87793493270874,0.0,0.0,0.0,14.0,0.0,11.3320922851562,4.78990936279297,1.0,4.39344358444214,15.6641836166382,0.0,2.98719000816345,14.9962759017944,8.43072128295898,0.0,0.0,5.10906076431274,0.0,2.15188241004944,11.3283681869507
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%2C1-2H3,0.0555555559694767,1.83714950084686,7.67812013626099,0.628029227256775,82.4800033569336,0.571382164955139,1.0,0.57235711812973,0.205950379371643,1.00972270965576,5.65634155273438,-0.443670034408569,16.0555553436279,3.48040437698364,0.558323085308075,4.40707874298096,0.329808801412582,6.96320009231567,3.0,1.0,3.02868127822876,4.56599283218384,-0.25175353884697,1.0,3.0,1099.60949707031,3.0,0.800000011920929,0.0662044435739517,1.41261446475983,1237.93249511719,0.111803397536278,1656.39868164062,1.80924606323242,1.5,612.0,0.112873218953609,1641.51721191406,1.007479429245,3.35823965072632,1.80055010318756,1381.26000976562,0.0,0.444444447755814,1.0,4.78171539306641,86.0,6.22201204299927,0.284517794847488,0.0,1.83426427841187,2.22813415527344,3.30192732810974,0.0,3.04332137107849,247.0,0.0,3.2469265460968,1.24957597255707,535.090026855469,0.0161374304443598,2.0,0.0614824593067169,55.5998229980469,13.6315879821777,0.0,2.0,4.0,26.0,0.0,38.3745613098145,8.70742702484131,0.0,7.02948188781738,53.8121948242188,0.0,4.97243309020996,63.9124336242676,13.7591485977173,0.0,0.0,8.41483306884766,0.0,3.59452939033508,60.8240852355957
InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,0.16666667163372,1.20643925666809,10.6620225906372,0.676620900630951,41.8199996948242,0.534758746623993,0.0,7.73910045623779,0.207630321383476,0.56406170129776,7.0639533996582,-0.315618097782135,19.3263893127441,13.9592924118042,0.29854542016983,6.11358737945557,0.0860730707645416,8.39273357391357,10.0,0.0,4.64497089385986,5.78566741943359,0.00443347822874784,0.0,0.0,1224.83715820312,1.0,0.833333313465118,-0.175160065293312,0.706757128238678,1398.60314941406,0.0134987309575081,1875.19946289062,2.73689436912537,0.0,1252.0,0.0661965683102608,1855.22973632812,1.78992223739624,3.6280472278595,2.67215824127197,1701.35424804688,1.0,0.454545468091965,8.0,5.85896444320679,116.0,8.01988983154297,0.497890949249268,0.0,2.34158778190613,0.927522778511047,4.75006055831909,1.0,1.21761894226074,419.0,0.0,1.21314382553101,2.70870018005371,1094.06005859375,0.0555555559694767,0.0,0.0515406094491482,29.4150581359863,12.6327209472656,0.0,1.0,4.0,33.0,0.16666667163372,27.0740013122559,6.98101139068604,1.0,5.14271450042725,42.9639701843262,0.0,2.89777374267578,38.8159103393555,17.0351696014404,0.0,0.0,10.7698755264282,0.0,2.00633978843689,42.4468231201172
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InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,0.0680413842201233,1.23251724243164,7.26689052581787,0.560673654079437,,0.328258574008942,0.0,0.0,0.144337564706802,0.858242869377136,4.17532110214233,-0.335463553667068,14.0625,0.94494080543518,0.506593585014343,3.71286463737488,0.381152480840683,6.07438039779663,0.0,0.0,2.59263896942139,5.26446294784546,-0.371913105249405,0.0,0.0,1134.984375,0.0,0.600000023841858,0.259397923946381,1.55484712123871,1250.59533691406,0.25,1630.1513671875,1.95772755146027,0.0,452.0,0.0,1489.47106933594,1.15188384056091,1.77000296115875,2.17303252220154,1391.44189453125,1.0,0.375,0.0,3.24501752853394,76.0,3.7614369392395,0.0,1.0,1.08712863922119,1.01815342903137,1.5,1.0,1.47036910057068,196.0,0.0,1.46226322650909,3.76471042633057,1281.06005859375,0.020833333954215,1.0,0.0452491343021393,23.9276924133301,11.5337657928467,0.0,0.0,0.0,19.0,0.0,21.0014228820801,6.87216854095459,0.0,5.66419172286987,29.411584854126,0.0,2.72152900695801,24.499979019165,12.1817979812622,0.0,4.0612621307373,7.44200134277344,0.0,1.92604613304138,28.7498378753662
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InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,0.25,1.30794787406921,8.52605056762695,0.802960276603699,,0.205220639705658,4.0,6.70422315597534,0.359116762876511,0.587034225463867,7.38314485549927,-0.0579583048820496,14.9173555374146,12.4174356460571,0.321749895811081,6.09181356430054,-0.0761639997363091,6.84000015258789,10.0,0.0,4.80068922042847,3.44250011444092,-0.050009161233902,0.0,2.0,1337.90588378906,0.0,0.833333313465118,0.0303353201597929,0.571664392948151,1548.69799804688,0.0,2093.9970703125,2.78136515617371,0.0,852.0,0.123358629643917,2063.58349609375,2.08330392837524,2.88035488128662,1.07690334320068,1622.25720214844,0.0,0.454545468091965,8.0,4.62608289718628,104.0,6.07457494735718,0.328532844781876,0.0,0.0,1.19823515415192,5.29643678665161,0.0,1.44020092487335,372.0,0.0,1.44028222560883,0.0,520.059997558594,0.0655555576086044,0.0,0.100771859288216,36.8654594421387,11.675443649292,0.0,2.0,6.0,31.0,0.0,27.2881927490234,6.58302116394043,0.0,4.8213062286377,39.8564071655273,0.0,3.36758232116699,45.4246215820312,13.9493827819824,0.0,3.30192732810974,9.75401973724365,0.0,2.1705105304718,42.3315277099609
InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,0.0555555559694767,1.62452936172485,10.9928312301636,0.88200318813324,140.059997558594,0.37146258354187,0.0,0.5,0.124002821743488,0.939735293388367,7.02354145050049,-0.0953986644744873,21.043478012085,5.60793161392212,0.491517186164856,5.75495624542236,-0.0313447676599026,7.92000007629395,6.0,0.0,4.68422794342041,4.9886622428894,0.0448005571961403,0.0,0.0,1601.95385742188,0.0,1.0,-0.0466497465968132,1.35506510734558,1880.13195800781,0.0417188480496407,2746.41015625,3.88191843032837,0.0,1042.0,0.310302168130875,3009.93505859375,1.59969186782837,5.45274448394775,3.33808398246765,2990.80493164062,0.0,0.5,2.0,7.7232494354248,116.0,11.4156951904297,1.05515933036804,0.0,1.60000002384186,2.14605331420898,6.35979080200195,0.0,2.999183177948,275.0,0.0,3.39197254180908,7.77664518356323,1175.10998535156,0.020833333954215,0.0,0.0460156425833702,35.2145195007324,13.5449914932251,3.1143274307251,0.0,4.0,39.0,0.0,34.9408378601074,7.52378988265991,0.0,6.34162855148315,45.5904998779297,6.0,3.63772749900818,48.3741340637207,18.1103668212891,0.0,0.0,10.3738040924072,1.0,2.70903849601746,58.9513359069824
InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,1.1257266998291,2.2006471157074,11.7762222290039,0.831699430942535,35.5299987792969,0.444388508796692,0.0,13.4274263381958,1.37706232070923,1.0022120475769,8.62395191192627,-0.260513782501221,20.7270412445068,16.5227203369141,0.467383503913879,7.03526210784912,0.089429996907711,9.0,12.0,,5.55336618423462,5.51770114898682,-0.0248885825276375,,,1666.56994628906,,0.875,-0.0457441247999668,1.76344215869904,1928.92138671875,0.16666667163372,2411.59497070312,3.16624927520752,0.200000002980232,1945.0,0.193447262048721,2218.34399414062,2.08709526062012,3.77821469306946,2.38108277320862,2065.16577148438,0.0,0.466666668653488,9.0,5.5912127494812,136.0,7.23982620239258,0.282117545604706,,2.66794109344482,2.27008318901062,5.31624794006348,2.0,2.46572494506836,644.0,0.407229274511337,2.89146399497986,3.33362126350403,1654.05004882812,0.584890842437744,1.0,0.644676744937897,43.7489128112793,16.1278419494629,0.0,2.0,3.0,34.0,0.534522473812103,33.5639343261719,9.14603614807129,0.0,7.95922899246216,51.7153396606445,1.0,4.81392240524292,41.5564880371094,18.7338409423828,0.496193736791611,0.0,12.3750476837158,0.0,3.14340925216675,44.7920532226562
InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,0.185395404696465,1.82313895225525,9.8298397064209,0.718470692634583,,0.268169939517975,0.0,9.97135829925537,0.193289935588837,1.1090407371521,7.26439476013184,-0.138427585363388,17.3553714752197,6.61037969589233,0.602760791778564,4.77535533905029,-0.0216099880635738,7.05078125,5.0,0.0,3.55136680603027,4.73338222503662,0.0330466330051422,0.0,1.0,1471.42553710938,0.0,0.833333313465118,-0.00495807779952884,2.06355404853821,1678.77221679688,0.305901706218719,2317.80737304688,2.27266907691956,0.0,963.0,0.849341630935669,2112.4228515625,1.37566339969635,5.18705177307129,2.67547678947449,1785.0439453125,0.0,0.454545468091965,4.0,5.41288042068481,108.0,6.30896711349487,1.43566012382507,0.0,5.41495227813721,3.23851037025452,0.333333343267441,0.0,3.0693359375,376.0,0.0559016987681389,3.17492485046387,0.948683321475983,1884.05004882812,0.067306250333786,5.0,0.0709031298756599,30.5671863555908,13.8732557296753,0.0,0.0,2.0,29.0,0.0,25.4747428894043,7.83930349349976,1.0,7.28543949127197,38.2844696044922,0.0,4.57131814956665,35.4500503540039,15.5102252960205,0.144337564706802,0.5,9.800443649292,1.0,2.66143131256104,28.3326835632324
InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,0.330660581588745,1.63957619667053,8.42608737945557,0.569624960422516,,0.556942045688629,0.0,7.40685415267944,0.415894269943237,1.09604012966156,6.98735857009888,-0.32766792178154,13.9591836929321,8.03965854644775,0.55140894651413,6.16994380950928,-0.036921925842762,5.78000020980835,5.0,0.0,3.9836163520813,2.88000011444092,0.112313844263554,0.0,2.0,1334.40026855469,2.0,0.800000011920929,-0.0099572381004691,0.781547605991364,1578.75598144531,0.0294627826660872,2251.54858398438,2.98522782325745,0.5,660.0,0.100940354168415,2078.9697265625,1.86952304840088,3.19980955123901,1.45614206790924,1976.88977050781,0.0,0.444444447755814,3.0,5.90913867950439,102.0,7.26711702346802,0.260110020637512,0.0,0.0,1.46335124969482,1.65096366405487,0.0,2.32610321044922,286.0,0.0975683629512787,2.4907500743866,0.0,954.070007324219,0.113880850374699,5.0,0.136699184775352,37.0544090270996,11.7990818023682,0.0,0.0,3.0,27.0,0.0,27.4227561950684,6.8778018951416,0.0,5.35858964920044,41.9586868286133,0.0,3.77241659164429,39.6925430297852,13.2946825027466,0.269337564706802,0.5,9.19510746002197,1.0,2.91507625579834,52.5285339355469
InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,0.0680413842201233,1.16360104084015,7.28612422943115,0.928123116493225,103.730003356934,0.470208436250687,0.0,1.65096366405487,0.155437618494034,0.720294833183289,5.68915414810181,-0.380379468202591,15.0588235855103,5.85380077362061,0.413613945245743,3.9424901008606,0.348315328359604,6.25,5.0,1.0,2.40138983726501,4.0,-0.233015611767769,1.0,0.0,796.617309570312,3.0,0.800000011920929,-0.00694260140880942,1.22706735134125,900.247680664062,0.111803397536278,1205.74035644531,1.72493016719818,1.5,540.0,0.0480260848999023,1163.7509765625,0.984835684299469,3.5762243270874,1.83601915836334,913.38818359375,0.0,0.444444447755814,3.0,4.84273242950439,82.0,4.54367780685425,0.232307806611061,0.0,2.07639455795288,2.21410799026489,1.65096366405487,0.0,2.25105738639832,233.0,0.0,1.68820190429688,2.36193585395813,569.080017089844,0.0240562614053488,0.0,0.0446354746818542,33.0105018615723,11.2868919372559,0.5,0.0,3.0,25.0,0.825481832027435,32.4600944519043,7.13374519348145,0.0,6.25799083709717,41.1643333435059,2.0,4.47626686096191,37.6506958007812,13.0520420074463,0.0,0.0,7.9148325920105,0.0,2.09586048126221,31.6485385894775
InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.102062076330185,1.89902973175049,5.23615217208862,0.93126654624939,45.6100006103516,0.206883445382118,0.0,7.47801208496094,0.0589255653321743,0.932142496109009,4.20165205001831,-0.173496082425117,12.0714282989502,5.72054958343506,0.497749954462051,3.43205499649048,0.13592617213726,6.47750854492188,0.0,0.0,2.11403369903564,3.59183669090271,-0.0589711889624596,0.0,0.0,964.311828613281,0.0,1.0,-0.0123607590794563,0.332189947366714,1049.00427246094,0.0,1281.53381347656,1.08106076717377,0.0,312.0,0.0912870913743973,1282.19982910156,0.597758710384369,1.4800351858139,0.538451671600342,1063.06201171875,0.0,0.5,0.0,2.53214144706726,62.0,2.84669256210327,0.164266422390938,1.0,3.22427701950073,0.930532336235046,0.5,1.0,1.62101149559021,166.0,0.0,1.89332687854767,1.17348229885101,1043.03002929688,0.102062076330185,7.0,0.0456435456871986,21.2622108459473,10.1073045730591,0.0,0.0,0.0,18.0,0.0,18.1702175140381,6.71126556396484,0.0,4.99203586578369,24.3916702270508,1.0,3.62861251831055,22.8344020843506,10.3889055252075,0.0,0.0,6.79122352600098,1.0,2.82641243934631,23.670093536377
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,1.73205077648163,0.486965835094452,0.0,0.129209727048874,0.0,0.0,0.0,0.0,0.0,-0.09635528922081,4.0,0.0,0.0,0.0,0.031750425696373,1.33333337306976,0.0,0.0,0.0,,0.0,0.0,2.0,228.361831665039,0.0,1.0,0.0,1.4578629732132,194.132553100586,0.0,135.155410766602,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.5,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,62.6835975646973,4.80909824371338,0.0,0.0,0.0,0.0,0.0,12.5561504364014,2.4432008266449,0.0,3.31373596191406,47.9866561889648,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,0.0,0.0
InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,0.0833333358168602,0.757674813270569,5.33472633361816,0.609668731689453,,0.240633562207222,1.0,2.38110160827637,0.125,0.24280709028244,3.16114091873169,-0.139710411429405,9.09090900421143,3.30192732810974,0.165980935096741,2.22068309783936,-0.0379353202879429,3.1640625,4.0,0.0,1.76329302787781,2.5,0.115531235933304,0.0,4.0,797.747131347656,0.0,0.666666686534882,-0.0812270641326904,1.90415191650391,889.320190429688,0.364465743303299,1154.87866210938,0.662478983402252,0.0,148.0,0.248977497220039,914.636352539062,0.426776707172394,2.21394371986389,1.7990380525589,587.211547851562,0.0,0.400000005960464,3.0,2.48772692680359,54.0,3.2981743812561,0.433012694120407,0.0,0.0,1.43480038642883,0.5,0.0,1.4123170375824,89.0,0.0,1.61534452438354,0.0,86.0500030517578,0.0215165745466948,0.0,0.035155788064003,42.2110023498535,8.2148380279541,0.0,1.0,2.0,13.0,0.0,19.1393203735352,4.20901727676392,0.0,4.51179122924805,49.8860397338867,0.0,1.79692077636719,30.2516899108887,8.48312759399414,0.0,0.0,4.99901866912842,0.0,1.04569065570831,24.613899230957
InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,0.0,0.721085786819458,8.32637882232666,0.730424046516418,159.699996948242,0.605052053928375,0.0,0.0,0.0,0.427973181009293,6.30984163284302,-0.452640533447266,21.0,0.0,0.212782487273216,3.12315368652344,0.20611684024334,11.5520000457764,0.0,0.0,2.3307478427887,9.58579921722412,-0.0712106227874756,0.0,0.0,1341.61596679688,2.0,1.0,0.17953260242939,1.16998076438904,1395.75463867188,0.0,1618.982421875,1.4548054933548,0.16666667163372,1140.0,0.0912870913743973,1580.68005371094,0.624482095241547,3.20057320594788,1.52015936374664,1414.15063476562,2.0,0.5,0.0,2.72750449180603,90.0,3.48418974876404,0.333333343267441,3.0,0.0,1.66264796257019,1.17598414421082,4.0,1.13448333740234,416.0,0.0,0.998708009719849,5.14380168914795,1024.10998535156,0.0,0.0,0.0,43.9210891723633,15.0960817337036,0.16666667163372,2.0,0.0,26.0,1.15470051765442,34.3384819030762,8.74017906188965,0.0,6.67671966552734,44.6973533630371,2.0,3.97332954406738,46.1549682617188,16.4138488769531,0.0,0.125,9.81096839904785,2.0,1.43757474422455,33.7734718322754
InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,0.0833333358168602,0.424472123384476,4.31112766265869,0.819393336772919,46.5299987792969,0.340864390134811,0.0,3.96540641784668,0.131445854902267,0.131597489118576,3.55267763137817,-0.202411592006683,9.09090900421143,5.55315780639648,0.0500529184937477,2.49305462837219,0.106573946774006,4.13265323638916,5.0,0.0,1.62917327880859,2.21453285217285,-0.161003842949867,0.0,0.0,471.500305175781,1.0,1.0,0.117230847477913,0.17838516831398,517.327819824219,0.0,646.600219726562,0.672679245471954,0.0,152.0,0.0306620299816132,574.255432128906,0.319417029619217,1.5687084197998,0.607487261295319,341.733489990234,0.0,0.5,4.0,2.29240942001343,50.0,2.61361408233643,0.19245009124279,0.0,0.80820620059967,0.367900490760803,2.38110160827637,1.0,0.404318660497665,99.0,0.0,0.365237325429916,1.04004192352295,251.029998779297,0.0277777779847383,0.0,0.0263114888221025,13.3234071731567,6.07311105728149,0.25,1.0,2.0,14.0,0.70710676908493,12.3283681869507,3.11745357513428,1.0,2.00873064994812,16.1028366088867,1.0,1.30935895442963,16.6567363739014,8.26758480072021,0.0,0.0,5.25321865081787,0.0,0.756208419799805,13.2093982696533
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,1.73205077648163,0.623574137687683,0.0,0.146240457892418,0.0,0.0,0.0,0.0,0.0,-0.109680347144604,4.0,0.0,0.0,0.0,0.0365601144731045,1.33333337306976,0.0,0.0,0.0,,0.0,0.0,3.0,177.885971069336,0.0,1.0,0.0,0.841697573661804,151.20263671875,0.0,105.975578308105,0.0,0.0,9.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.5,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,27.1382598876953,3.97903060913086,0.0,0.0,0.0,0.0,0.0,8.85521221160889,1.96396100521088,0.0,2.22692251205444,26.1382598876953,0.0,0.0,0.0,3.5773503780365,0.0,0.0,1.73205077648163,0.0,0.0,0.0
InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,0.151374712586403,1.27753162384033,8.93297672271729,0.603884935379028,106.349998474121,0.347420930862427,2.0,3.12415194511414,0.309195280075073,0.815415441989899,6.21194410324097,-0.224305689334869,15.3900003433228,7.8993673324585,0.335400491952896,5.23253726959229,0.152023047208786,6.18549346923828,9.0,0.0,3.46826529502869,4.23140478134155,-0.183246836066246,0.0,0.0,1372.60510253906,0.0,1.0,0.144401669502258,0.870458662509918,1568.55883789062,0.0361295826733112,2181.29443359375,2.79305267333984,0.0,722.0,0.0830857455730438,2038.53979492188,1.05802440643311,3.43296551704407,2.26496386528015,1713.87609863281,0.0,0.5,5.0,5.32456398010254,98.0,6.08337831497192,0.348461717367172,0.0,1.73987793922424,1.23224484920502,2.60639142990112,0.0,1.48014712333679,306.0,0.0,1.45091581344604,2.90183520317078,814.070007324219,0.0422115363180637,0.0,0.0762082859873772,28.1166439056396,11.0421352386475,0.5,0.0,5.0,27.0,0.0,29.893159866333,6.40692186355591,0.0,5.09433889389038,38.7982025146484,2.0,3.15368890762329,37.8885307312012,14.0436058044434,0.0,1.5,8.86501026153564,0.0,2.12812280654907,34.2134399414062
InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,0.0453609228134155,2.4225537776947,11.3352613449097,0.916435837745667,,0.857136726379395,1.0,0.0,0.133322894573212,1.64914071559906,7.78815793991089,-0.430049121379852,23.0400009155273,4.05879878997803,0.941136837005615,6.19296550750732,-0.0663617625832558,9.27392292022705,2.0,0.0,5.5895562171936,5.48960304260254,0.26993465423584,0.0,0.0,1735.22204589844,0.0,1.0,-0.124661579728127,1.16746771335602,2032.34765625,0.0134987309575081,2895.697265625,4.26201963424683,0.0,1278.0,0.169986292719841,3412.11279296875,2.69234395027161,5.19197750091553,3.19125032424927,3591.3857421875,0.0,0.5,0.0,8.1011791229248,124.0,13.5869464874268,0.822137475013733,2.0,1.26491105556488,1.84358870983124,15.1628198623657,2.0,2.78801798820496,315.0,0.0,3.97697925567627,8.76601886749268,1081.09997558594,0.0139754246920347,1.0,0.03891396895051,46.6746520996094,15.4648294448853,0.16666667163372,2.0,5.0,43.0,0.0,35.5846214294434,9.48825645446777,0.0,7.01187181472778,55.6983947753906,2.0,4.34520292282104,59.3024444580078,19.5245800018311,0.0,0.0,11.4498138427734,0.0,3.13783168792725,78.2380828857422
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0370370373129845,1.95223665237427,5.154700756073,0.531505107879639,0.0,0.298728197813034,0.0,0.0,0.222222223877907,0.998824298381805,4.97606754302979,3.46944695195361e-18,10.0833330154419,0.0,0.28571429848671,2.87293410301208,-0.149364098906517,3.3950617313385,0.0,0.0,1.65868926048279,1.5625,-0.0746820494532585,0.0,6.0,1161.49096679688,0.0,0.25,-3.46944695195361e-18,1.30930733680725,1349.00231933594,0.0,1878.3134765625,0.829344630241394,0.0,174.0,0.857142865657806,1810.26770019531,0.222222223877907,3.64273452758789,1.15470051765442,871.111022949219,0.0,0.200000002980232,0.0,4.97606754302979,60.0,7.01965713500977,0.666666686534882,0.0,0.0,4.48108768463135,9.1254653930664,0.0,6.42127370834351,102.0,0.0,9.34938430786133,0.0,192.059997558594,0.0370370373129845,0.0,0.251976311206818,58.2765197753906,10.2674617767334,0.0,0.0,0.0,21.0,0.0,23.7104244232178,5.92792224884033,0.0,5.69027423858643,41.4208488464355,0.0,5.8567099571228,90.6973724365234,9.46410179138184,0.0,0.0,5.46410179138184,0.0,3.38137316703796,69.986946105957
InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,0.433252096176147,3.05255317687988,10.0502815246582,0.75868558883667,,0.37355563044548,0.0,8.24514579772949,0.63140082359314,1.60999727249146,8.33642578125,-0.308638036251068,17.8111991882324,14.9977378845215,1.00985050201416,7.12530994415283,0.294597148895264,7.92000007629395,5.0,0.0,5.19036340713501,4.15879011154175,-0.258606433868408,0.0,1.0,1824.99157714844,0.0,0.857142865657806,0.110896676778793,0.988576531410217,2147.73315429688,0.0,3001.85205078125,3.22558522224426,0.0,1238.0,0.241781085729599,2868.939453125,2.25192809104919,3.59075164794922,1.5705144405365,2497.15112304688,1.0,0.461538463830948,4.0,6.22367143630981,120.0,8.03916931152344,0.367893666028976,1.0,1.59977662563324,2.31317949295044,6.71446418762207,2.0,3.3968391418457,478.0,0.0912870913743973,3.8081693649292,2.43554353713989,1610.06005859375,0.349681824445724,5.0,0.375352025032043,39.1094207763672,14.6855134963989,0.25,0.0,2.0,35.0,0.0,31.7864189147949,9.33859729766846,1.0,7.71669626235962,49.5980377197266,1.0,6.12692928314209,48.5722770690918,16.3969764709473,0.078567422926426,0.0,11.0585508346558,1.0,4.58054256439209,46.444953918457
InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,0.0,0.200148522853851,5.06383609771729,0.839513659477234,110.559997558594,0.561537504196167,0.0,0.16666667163372,0.0,0.0807488411664963,3.54420948028564,-0.271026283502579,14.0,2.2941734790802,0.0330535732209682,2.69957900047302,0.0140708051621914,8.31999969482422,1.0,0.0,1.28518486022949,6.1875,-0.213020637631416,0.0,0.0,519.741088867188,1.0,0.800000011920929,0.333767771720886,0.150623053312302,538.535583496094,0.0,616.236511230469,0.6305792927742,0.0,344.0,0.0111803403124213,608.035522460938,0.294512152671814,1.40924251079559,0.6910440325737,541.029602050781,3.0,0.444444447755814,0.0,2.08358860015869,56.0,2.03531241416931,0.117851130664349,0.0,1.03394627571106,0.224165916442871,1.65096366405487,3.0,0.223265647888184,174.0,0.0,0.162394344806671,1.38959658145905,347.070007324219,0.0,1.0,0.0,17.7633590698242,7.7986364364624,0.25,1.0,0.0,16.0,0.40824830532074,15.5468530654907,3.67940449714661,2.0,1.9440233707428,18.6816806793213,0.0,1.00571620464325,19.9307346343994,10.9746913909912,0.0,0.965489387512207,6.65059566497803,0.0,0.526973247528076,21.285530090332
InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,0.0,0.0,1.06066012382507,0.484119236469269,40.4599990844727,0.181732878088951,0.0,1.0,0.0,0.0,0.0,-0.0908664390444756,1.33333337306976,0.0,0.0,0.0,0.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,0.0,0.0,43.9687728881836,1.0,0.0,0.0,0.0,43.8190040588379,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,43.0099983215332,0.0,1.0,0.0,3.77446913719177,1.8224618434906,0.0,0.0,0.0,0.0,0.0,3.66418385505676,1.07735025882721,0.0,0.61237245798111,0.0,0.0,0.0,0.0,2.12132024765015,0.0,0.0,1.5,0.0,0.0,0.0
InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,0.0680413842201233,0.715730845928192,6.80342769622803,0.877278625965118,,0.357147037982941,0.0,0.0,0.164266422390938,0.528456151485443,3.74754691123962,-0.330898225307465,13.0666666030884,0.0,0.155965015292168,3.61638426780701,0.350153028964996,5.91499996185303,0.0,0.0,2.24336266517639,5.03999996185303,-0.387172669172287,0.0,1.0,905.2041015625,0.0,1.0,0.27184471487999,0.791864573955536,991.804870605469,0.0,1260.39147949219,1.91054344177246,0.0,386.0,0.0,1138.63293457031,0.716638624668121,1.51184463500977,1.51341998577118,1047.705078125,2.0,0.5,0.0,2.84965133666992,70.0,3.07304763793945,0.0,0.0,0.0,0.606863439083099,3.39504766464233,2.0,0.84347414970398,181.0,0.0,0.767728567123413,5.71476173400879,879.059997558594,0.0180421955883503,0.0,0.0365953594446182,24.5126934051514,10.2603712081909,0.0,0.0,0.0,17.0,0.0,18.6135902404785,5.5050163269043,0.0,4.35557508468628,28.0692024230957,0.0,1.75650143623352,22.7315120697021,11.4222850799561,0.0,4.0612621307373,6.96923446655273,0.0,1.32265496253967,27.7362632751465
InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,1.11689782142639,2.79886937141418,12.496955871582,0.807654798030853,59.3199996948242,0.536445260047913,0.0,12.9015808105469,1.35620033740997,1.34226477146149,9.39123249053955,-0.258158951997757,22.6800003051758,18.8104515075684,0.571451723575592,7.76993560791016,-0.00556599581614137,9.87128162384033,12.0,0.0,6.08528327941895,5.79561042785645,0.081038810312748,0.0,0.0,1971.08813476562,2.0,0.875,-0.149652361869812,2.54304909706116,2281.1796875,0.16666667163372,2876.61352539062,3.56999564170837,0.200000002980232,2244.0,0.213089123368263,2757.84741210938,2.44967555999756,4.28947687149048,2.51029205322266,2702.3046875,0.0,0.466666668653488,9.0,6.53918361663818,146.0,8.57184410095215,0.365450888872147,0.0,2.62408518791199,2.83225297927856,7.59643507003784,2.0,3.18116474151611,680.0,0.407229274511337,4.53275346755981,3.7276782989502,1645.06005859375,0.660349726676941,0.0,0.958907663822174,117.199577331543,18.6054344177246,0.0,2.0,3.0,39.0,0.534522473812103,43.1319961547852,10.3705348968506,0.0,9.9875831604004,98.1608352661133,1.0,5.32317113876343,54.6780128479004,20.3111896514893,0.496193736791611,0.0,13.3237352371216,0.0,3.59800577163696,67.4264526367188
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InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0,2.48803377151489,0.592580914497375,0.0,0.20918470621109,0.0,0.0,0.0,0.0,1.33333337306976,-0.0697282329201698,6.0,0.0,0.0,0.0,-0.104592353105545,2.22222232818604,0.0,0.0,0.0,3.0,0.0697282329201698,0.0,4.0,362.415679931641,0.0,0.5,0.0,0.857142865657806,350.808044433594,0.0,342.378082275391,0.0,0.0,29.0,0.551020383834839,172.777877807617,0.0,1.33333337306976,0.666666686534882,0.0,0.0,0.333333343267441,0.0,0.0,22.0,0.0,0.333333343267441,0.0,0.0,1.94381725788116,1.0,0.0,0.0,24.0,0.0,0.0,0.0,19.0400009155273,0.0,0.0,0.0,36.8510131835938,5.69027423858643,0.0,0.0,0.0,4.0,0.0,12.8069496154785,2.95194792747498,0.0,2.99647283554077,29.2324562072754,0.0,1.71428573131561,34.8510131835938,5.154700756073,0.0,0.0,2.64273452758789,0.0,0.0,0.0
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,0.167138949036598,3.60419034957886,0.908558130264282,79.4800033569336,0.279083609580994,0.0,0.0,0.0,0.0954124182462692,2.54611206054688,-0.215917870402336,10.0,0.0,0.025000000372529,0.977283895015717,0.0902719870209694,5.76000022888184,0.0,0.0,0.721404492855072,5.53086423873901,0.0347242802381516,0.0,0.0,450.91650390625,1.0,0.75,-0.0830821320414543,0.314686119556427,435.928314208984,0.0,451.004272460938,0.402368932962418,0.0,141.0,0.0,377.007293701172,0.0833333358168602,0.98559856414795,0.577350258827209,265.070159912109,2.0,0.428571432828903,0.0,0.643950521945953,38.0,0.638071179389954,0.0,1.0,0.0,0.444746911525726,0.333333343267441,2.0,0.195091232657433,96.0,0.0,0.135339453816414,2.21041893959045,271.049987792969,0.0,0.0,0.0,18.3966674804688,6.97463417053223,0.0,1.0,0.0,9.0,0.5,14.0557765960693,3.84184956550598,1.0,2.41096806526184,16.3291130065918,0.0,1.40790450572968,13.6323146820068,7.98312759399414,0.0,0.333333343267441,4.70190715789795,0.0,0.294998288154602,8.66633987426758
InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,0.16666667163372,1.34212267398834,9.22469139099121,0.795287370681763,60.1699981689453,0.418490797281265,0.0,4.35397911071777,0.249296993017197,0.743900299072266,6.75450992584229,-0.232851639389992,16.3718814849854,8.45763683319092,0.38742607831955,4.782310962677,-0.0349109284579754,6.84000015258789,6.0,0.0,3.61370658874512,4.4963264465332,0.091221734881401,0.0,1.0,1296.13427734375,1.0,0.800000011920929,-0.0585300773382187,1.84972977638245,1479.79638671875,0.288675129413605,2016.54553222656,2.35476040840149,0.0,802.0,0.258731633424759,1840.57885742188,1.45804238319397,3.81979632377625,2.32824087142944,1753.09838867188,0.0,0.444444447755814,4.0,4.62952470779419,102.0,6.47435474395752,0.636082768440247,0.0,2.93766689300537,1.87243902683258,2.10257887840271,0.0,1.86849462985992,305.0,0.0559016987681389,2.107017993927,3.04879641532898,1469.06005859375,0.0600526407361031,2.0,0.0746473297476768,30.3416557312012,12.814884185791,0.0,0.0,2.0,27.0,0.333333343267441,25.1389274597168,7.06704139709473,1.0,6.42242479324341,37.5021171569824,0.0,3.476322889328,35.7742614746094,14.7507123947144,0.144337564706802,0.5,9.3760290145874,1.0,2.07447123527527,32.7127952575684
InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,1.11689782142639,2.28256034851074,12.496955871582,0.775332808494568,59.3199996948242,0.558789670467377,0.0,12.9015808105469,1.35620033740997,1.07736527919769,9.39123249053955,-0.271676242351532,22.6800003051758,18.8104515075684,0.520017266273499,7.76993560791016,-0.000114276852400508,9.87128162384033,12.0,0.0,6.08528327941895,5.79561042785645,0.0854881331324577,0.0,2.0,1811.08508300781,2.0,0.875,-0.148586750030518,1.80074167251587,2114.01782226562,0.16666667163372,2695.203125,3.56999564170837,0.200000002980232,2244.0,0.213089123368263,2598.23974609375,2.44967555999756,4.28947687149048,2.51029205322266,2520.44677734375,0.0,0.466666668653488,9.0,6.53918361663818,146.0,8.57184410095215,0.365450888872147,0.0,2.62408518791199,2.40368151664734,7.59643507003784,2.0,2.63956999778748,680.0,0.407229274511337,3.07159948348999,3.7276782989502,1645.06005859375,0.580476403236389,0.0,0.635506510734558,46.1089019775391,16.9452991485596,0.0,2.0,3.0,39.0,0.534522473812103,35.7301216125488,9.54046726226807,0.0,8.22262954711914,55.2136192321777,1.0,5.04648208618164,47.2761383056641,20.3111896514893,0.496193736791611,0.0,13.3237352371216,0.0,3.29991459846497,52.6226997375488
InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,0.138888895511627,2.71691417694092,7.96138000488281,0.890100419521332,130.029998779297,0.504751443862915,0.0,4.11402320861816,0.280444771051407,1.82020795345306,7.12082433700562,-0.357576221227646,15.3900003433228,6.5518536567688,1.13288271427155,4.87221908569336,0.293909937143326,6.63520431518555,5.0,,3.68945693969727,3.55555558204651,-0.354140281677246,,,1307.13879394531,2.0,1.0,0.258502542972565,2.45992827415466,1506.0458984375,0.335410207509995,2035.63879394531,2.57483100891113,0.5,728.0,0.0501469224691391,2011.57348632812,1.72535836696625,3.80316400527954,1.58864283561707,1496.37646484375,0.0,0.5,4.0,4.96548461914062,96.0,5.25096607208252,0.242833852767944,,1.31000518798828,4.74324178695679,2.38110160827637,1.0,4.57761096954346,306.0,0.0,2.79526042938232,0.863054394721985,814.090026855469,0.0417532026767731,1.0,0.0595027692615986,40.3092918395996,12.9795970916748,0.0,1.0,2.0,30.0,0.333333343267441,40.5249900817871,9.6092185974121,0.0,10.0795593261719,54.220458984375,1.0,8.13727188110352,48.3471717834473,13.8804693222046,0.0,1.0,9.09346580505371,1.0,4.12775993347168,37.1948661804199
InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,0.0,1.3264023065567,5.78513669967651,0.755986988544464,45.6100006103516,0.208113744854927,0.0,0.94494080543518,0.0,0.772484064102173,3.09706258773804,-0.177168428897858,14.0,3.91332173347473,0.31622776389122,2.46288251876831,0.144861578941345,7.3125,0.0,0.0,1.68591642379761,7.03999996185303,-0.0708579793572426,0.0,0.0,906.892700195312,0.0,0.75,-0.00427625421434641,1.04010343551636,948.465698242188,0.0,1109.357421875,0.793148458003998,0.0,326.0,0.0559016987681389,1069.05310058594,0.272165536880493,1.44837236404419,1.21886551380157,1058.50415039062,0.0,0.428571432828903,0.0,2.0526397228241,58.0,2.8844633102417,0.117851130664349,1.0,4.31086349487305,0.913992822170258,0.908560276031494,1.0,1.32603025436401,142.0,0.0,1.81865477561951,4.93842363357544,1114.03002929688,0.0,3.0,0.0,21.2622108459473,10.8562278747559,0.0,0.0,0.0,15.0,0.0,17.1702175140381,6.37158870697021,0.0,5.60686302185059,23.2254848480225,1.0,2.49090623855591,20.1667728424072,11.13782787323,0.0,0.0,6.46843290328979,1.0,1.89851129055023,21.5020313262939
InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,0.128694251179695,2.37747883796692,11.9942655563354,0.853270709514618,,0.971291303634644,1.0,1.02598559856415,0.229547947645187,1.67750775814056,8.43130302429199,-0.551568448543549,22.2908096313477,7.61990022659302,1.01265168190002,7.12264728546143,-0.0241425950080156,9.0,2.0,0.0,6.00067853927612,5.09342575073242,0.236136689782143,0.0,0.0,1711.43823242188,1.0,1.0,-0.121181078255177,1.09606504440308,2057.220703125,0.0134987309575081,2993.30590820312,4.83287715911865,0.0,1409.0,0.152135610580444,3255.21704101562,3.38229084014893,5.07971811294556,3.12221479415894,3564.81762695312,1.0,0.5,0.0,8.1603889465332,134.0,13.446964263916,0.799125611782074,1.0,1.71158242225647,1.70890617370605,15.1628198623657,2.0,2.67664432525635,346.0,0.136930644512177,3.63026452064514,6.76752805709839,1286.09997558594,0.0824407413601875,3.0,0.107379287481308,41.9068870544434,15.1015119552612,0.0,2.0,5.0,43.0,0.5,34.9095115661621,8.74050235748291,0.0,7.08116912841797,56.8059005737305,1.0,4.59855556488037,55.9631538391113,19.6459007263184,0.144337564706802,0.25,12.0736045837402,0.0,3.59945678710938,73.9738082885742
InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,0.0,0.0,1.80209517478943,0.491231739521027,53.310001373291,0.259615421295166,0.0,0.0,0.0,0.0,0.81649661064148,-0.229266658425331,5.0,0.0,0.0,0.0,0.142307981848717,2.25,0.0,0.0,0.0,4.0,-0.0428490415215492,0.0,0.0,93.8053283691406,1.0,0.5,0.0,0.0456435456871986,81.2131805419922,0.0,72.0409851074219,0.0,0.0,18.0,0.0,31.8128147125244,0.0,0.40824830532074,0.40824830532074,0.0,0.0,0.333333343267441,0.0,0.0,16.0,0.0,0.0,0.0,0.0,0.0456435456871986,0.0,1.0,0.0,19.0,0.0,0.0,0.5,61.0299987792969,0.0,0.0,0.0,6.90892601013184,2.85546183586121,0.0,0.0,0.0,2.0,0.5,5.16246128082275,1.08597922325134,1.0,0.509276688098907,5.88140106201172,0.0,0.193349167704582,2.49827718734741,4.28445720672607,0.0,0.0,2.27005553245544,0.0,0.0,0.0
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.136082768440247,1.17809188365936,7.43748807907104,0.579666972160339,70.5,0.340085357427597,0.0,5.46963167190552,0.310875236988068,0.634576857089996,6.52149343490601,-0.178155511617661,14.4099721908569,15.0080585479736,0.333140581846237,4.89777135848999,-0.0531510189175606,6.43787002563477,10.0,0.0,3.8245849609375,3.32179927825928,0.0924159958958626,0.0,0.0,1113.48059082031,2.0,0.800000011920929,-0.0247300174087286,0.451184451580048,1281.28930664062,0.0,1750.05871582031,2.57619261741638,0.142857149243355,613.0,0.0670614913105965,1759.42346191406,1.61506271362305,2.99437594413757,1.13807117938995,1331.70654296875,0.0,0.444444447755814,6.0,4.12112474441528,90.0,5.2467827796936,0.319035589694977,0.0,2.41317749023438,0.945359408855438,5.26933193206787,0.0,1.10783922672272,264.0,0.0,1.17347240447998,2.7623987197876,919.039978027344,0.0481125228106976,0.0,0.0714758932590485,20.268913269043,10.4352989196777,0.0,0.0,6.0,28.0,0.0,20.660737991333,5.52816295623779,0.0,3.91345882415771,27.9931087493896,0.0,2.800288438797,31.100040435791,13.1209554672241,0.0,0.0,8.65139675140381,0.0,1.78141415119171,23.9931087493896
InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,0.238835453987122,2.0638587474823,16.8730144500732,0.772259950637817,,0.735583603382111,0.0,18.7284889221191,0.396553069353104,1.10510015487671,11.5512113571167,-0.513915777206421,29.5544185638428,20.1678562164307,0.522680282592773,8.2292594909668,0.177283003926277,12.69753074646,13.0,0.0,6.67625570297241,10.0017232894897,0.0135939018800855,0.0,0.0,2024.63159179688,0.0,1.0,-0.0489122979342937,1.96494150161743,2300.72583007812,0.276997476816177,3067.30712890625,4.8347601890564,0.0,4426.0,0.0714285746216774,2934.60424804688,2.99500036239624,6.66292095184326,5.04432916641235,2450.2490234375,3.0,0.5,8.0,7.65622472763062,182.0,8.3704481124878,0.866025388240814,0.0,3.41147565841675,1.99808990955353,2.6993362903595,2.0,1.90088188648224,923.0,0.0,1.75991356372833,1.35937869548798,2174.10009765625,0.0835064053535461,0.0,0.12972991168499,45.4522171020508,19.0046310424805,0.0,2.0,4.0,50.0,0.0,41.8478088378906,10.6457033157349,0.0,8.73727607727051,68.5800476074219,0.0,5.05960083007812,59.6956214904785,25.692024230957,0.0,2.94168281555176,16.3164291381836,0.0,2.97998738288879,48.4770889282227
InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.151374712586403,0.839010834693909,4.72284078598022,0.898494958877563,,0.244870468974113,0.0,6.63197565078735,0.282117545604706,0.366250514984131,3.80187177658081,-0.141916289925575,7.63888883590698,8.44211196899414,0.177149802446365,3.1080687046051,0.0529459789395332,3.1640625,5.0,0.0,2.60960268974304,1.60000002384186,-0.0294161457568407,0.0,0.0,552.516235351562,1.0,1.0,-0.00431009288877249,0.219913199543953,629.067138671875,0.0,830.081115722656,1.43704426288605,0.0,144.0,0.0240562614053488,700.335083007812,0.811929047107697,1.29197371006012,0.622008442878723,352.019012451172,0.0,0.5,4.0,1.95425176620483,56.0,2.71106457710266,0.0833333358168602,0.0,0.0,0.441986858844757,1.65096366405487,1.0,0.569400668144226,108.0,0.0,0.627074122428894,0.0,290.019989013672,0.0532932952046394,2.0,0.0708615332841873,12.5489377975464,6.04011106491089,0.0,1.0,2.0,14.0,0.5,12.9962759017944,3.64682960510254,0.0,2.58179330825806,18.1028366088867,1.0,1.79486393928528,15.6604595184326,7.68179845809937,0.0,0.0,5.36017322540283,0.0,1.22033607959747,8.99627590179443
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,2.18252205848694,0.650118887424469,53.310001373291,0.251423269510269,0.0,0.0,0.0,0.0,0.866025388240814,-0.215733915567398,6.0,0.5,0.0,0.577350258827209,0.121631443500519,3.20000004768372,0.0,0.0,0.0,5.33333349227905,-0.0234279092401266,0.0,0.0,139.028106689453,1.0,1.0,-0.00818125810474157,0.0456435456871986,124.140464782715,0.0,112.48445892334,0.0,0.0,32.0,0.0,67.5381774902344,0.0,0.288675129413605,0.40824830532074,37.2463722229004,0.0,0.5,0.0,0.288675129413605,20.0,0.0,0.0,0.0,1.0,0.0322748608887196,0.0,1.0,0.0322748608887196,31.0,0.0,0.0,0.333333343267441,114.029998779297,0.0,1.0,0.0,7.90892601013184,3.56256866455078,0.0,0.0,0.0,3.0,0.5,6.16246128082275,1.67351281642914,1.0,0.738165259361267,7.21349287033081,0.0,0.281056076288223,3.49827718734741,4.99156379699707,0.0,0.0,2.77005553245544,0.0,0.136718511581421,2.49827718734741
InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,0.506729900836945,7.5932936668396,29.1637535095215,,,2.11632251739502,0.0,13.1667699813843,1.31107461452484,4.62508964538574,24.4122524261475,-1.07766318321228,51.8400001525879,45.442325592041,3.17408180236816,20.983907699585,-0.0454118326306343,21.9657135009766,7.0,0.0,17.2460155487061,11.4667711257935,-0.134347945451736,0.0,0.0,4942.9794921875,10.0,0.916666686534882,0.215791299939156,3.23596811294556,5924.15966796875,0.071288488805294,8713.416015625,12.1809005737305,6.05961799621582,18992.0,0.592726051807404,9852.1748046875,9.43714332580566,13.4904747009277,5.96148014068604,9957.6630859375,1.0,0.47826087474823,0.0,22.9466209411621,350.0,34.0477447509766,1.60626041889191,0.0,15.8393592834473,6.3322696685791,0.0,5.0,9.326904296875,2548.0,0.0416666679084301,11.4996032714844,29.6177463531494,16417.150390625,0.239431649446487,6.0,0.504789769649506,75.2025527954102,39.455982208252,0.607379555702209,2.0,0.0,123.0,4.11645174026489,78.3025741577148,23.2689037322998,3.0,19.4905586242676,121.437301635742,1.0,14.2921676635742,143.1455078125,46.2496185302734,0.0833333358168602,0.0,30.3532676696777,0.0,10.8400774002075,151.914642333984
InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,0.0555555559694767,0.676073610782623,7.15036106109619,0.493830353021622,137.460006713867,0.205123513936996,0.0,0.5,0.151780605316162,0.311330437660217,5.15594100952148,0.0514528416097164,14.0625,5.11154460906982,0.101455949246883,3.84511208534241,0.0278421845287085,5.55765581130981,0.0,0.0,2.87405204772949,3.25,-0.028685225173831,0.0,0.0,641.642272949219,0.0,0.5,-0.262828022241592,0.440438449382782,749.442321777344,0.0,1039.01818847656,2.1725332736969,0.0,408.0,0.0984888970851898,1047.21899414062,0.786863386631012,3.47864675521851,1.63128232955933,778.664245605469,0.0,0.333333343267441,2.0,4.55761384963989,78.0,6.33161878585815,0.595967054367065,0.0,0.666666686534882,0.878476858139038,3.53277564048767,0.0,0.983613908290863,158.0,0.0,1.05387628078461,2.0,201.089996337891,0.020833333954215,0.0,0.0487841814756393,21.7267780303955,7.94583129882812,3.1143274307251,0.0,4.0,25.0,0.0,19.8193511962891,3.92096614837646,0.0,2.88035082817078,28.3130702972412,6.0,1.94183719158173,30.3145866394043,12.4556655883789,0.0,0.0,7.34111166000366,0.0,1.15422284603119,29.8919906616211
InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,0.0555555559694767,2.33313965797424,8.68988037109375,0.789945840835571,81.0299987792969,0.404798656702042,0.0,4.64519691467285,0.182469829916954,1.68657195568085,6.37381029129028,-0.0324551537632942,20.0454540252686,13.5262975692749,0.936723589897156,5.69061088562012,-0.121960677206516,10.7142858505249,3.0,0.0,3.64927268028259,6.57439422607422,-0.177381709218025,0.0,0.0,1480.32507324219,1.0,0.857142865657806,0.0492611974477768,1.03424668312073,1640.74975585938,0.0,2102.47412109375,2.85413098335266,0.0,1139.0,0.0644884407520294,2225.64282226562,1.51284730434418,2.50548505783081,1.24198162555695,2153.13891601562,1.0,0.461538463830948,0.0,4.83079957962036,100.0,6.02659177780151,0.212690398097038,1.0,5.45093011856079,1.66449368000031,6.38240623474121,3.0,2.72431468963623,412.0,0.0,2.91651368141174,4.58241033554077,2139.05004882812,0.0416666679084301,7.0,0.0843168050050735,30.8111476898193,15.078501701355,0.25,0.0,0.0,31.0,0.400000005960464,27.0554981231689,9.43458557128906,0.0,7.60739374160767,35.5004615783691,2.0,4.98520183563232,35.9912605285645,16.5351696014404,0.0,0.0,10.527606010437,0.0,4.0403413772583,42.7083549499512
InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,0.0,1.06205248832703,9.52166557312012,0.903488218784332,35.5299987792969,0.437928080558777,0.0,7.21301317214966,0.0,0.934358060359955,5.57994174957275,-0.264170497655869,22.0,7.7428503036499,0.353515654802322,3.77066683769226,0.0441020168364048,11.5226335525513,3.0,0.0,1.82325112819672,13.1944446563721,0.0228212457150221,0.0,0.0,1209.50207519531,2.0,0.875,-0.031683687120676,1.58550930023193,1262.01391601562,0.144337564706802,1494.00817871094,1.63641583919525,0.0833333358168602,1414.0,0.0,1338.05395507812,0.734201729297638,2.8051815032959,2.48138046264648,1264.48999023438,0.0,0.466666668653488,0.0,3.30327105522156,96.0,2.23771119117737,0.0,0.0,9.20641326904297,1.66695773601532,1.57367265224457,2.0,1.53779053688049,486.0,0.0,0.939179301261902,5.29394674301147,2563.03002929688,0.0,4.0,0.0,24.3234062194824,15.439923286438,0.0,1.0,0.0,24.0,0.40824830532074,22.6604595184326,8.26603126525879,0.0,6.97328424453735,30.0991134643555,1.0,3.64492082595825,25.3283672332764,17.1733627319336,0.0,0.0,10.1587028503418,0.0,2.08273434638977,25.3246440887451
InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.0833333358168602,0.660433828830719,5.5829005241394,0.73164027929306,32.3400001525879,0.284462541341782,0.0,3.30192732810974,0.142258897423744,0.272253513336182,3.97861790657043,-0.240545764565468,11.0769233703613,6.29469060897827,0.112152680754662,2.36276650428772,0.208984345197678,5.02422142028809,0.0,0.0,2.03083920478821,3.70370364189148,-0.110226586461067,0.0,1.0,706.278747558594,0.0,1.0,-0.0174932423979044,0.541565895080566,765.173095703125,0.0,946.469360351562,1.00364136695862,0.0,268.0,0.0456435456871986,801.541137695312,0.59160703420639,1.99129748344421,1.0618349313736,540.240295410156,0.0,0.5,4.0,1.60202610492706,60.0,2.31512570381165,0.235702261328697,0.0,1.46059346199036,0.673308968544006,0.965489387512207,1.0,0.459647655487061,157.0,0.0,0.55603301525116,1.56827390193939,420.040008544922,0.0277777779847383,0.0,0.0453859269618988,22.2071990966797,8.29875659942627,0.0,0.0,2.0,15.0,0.0,16.1147556304932,4.21047210693359,0.0,3.26790857315063,22.7027645111084,1.0,1.75364923477173,20.730676651001,9.8449354171753,0.0,0.0,6.09222412109375,1.0,0.89448881149292,13.1144771575928
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.70710676908493,0.617250561714172,0.0,0.104592353105545,0.0,0.0,0.0,0.0,0.0,-0.0697282329201698,3.0,0.0,0.0,0.0,0.0174320582300425,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,91.8749542236328,0.0,1.0,0.0,0.0,64.7898406982422,0.0,24.6561908721924,0.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.0,10.0200004577637,0.0,1.0,0.0,18.4255065917969,2.97489356994629,0.0,0.0,0.0,0.0,0.0,5.90347480773926,1.60356748104095,0.0,0.909137308597565,8.71275329589844,0.0,0.0,0.0,2.70710682868958,0.0,0.0,1.41421353816986,0.0,0.0,0.0
InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,0.0555555559694767,1.43395364284515,7.95732975006104,0.761569321155548,54.5699996948242,0.666208922863007,0.0,0.908560276031494,0.198741674423218,0.720889091491699,6.68179798126221,-0.596909403800964,17.0526313781738,8.04132747650146,0.307068049907684,4.3146333694458,0.544003784656525,7.13580226898193,6.0,1.0,3.38010263442993,4.23140478134155,-0.2851822078228,0.0,4.0,1166.32177734375,3.0,0.800000011920929,-0.0866011530160904,0.804750144481659,1330.04467773438,0.0186432246118784,1811.876953125,2.01213026046753,1.5,690.0,0.171398758888245,1867.7900390625,0.998791873455048,4.22742748260498,1.93663287162781,1513.76220703125,0.0,0.444444447755814,2.0,5.31957340240479,92.0,6.78714323043823,0.330933094024658,0.0,1.00943446159363,1.72501111030579,5.08567523956299,1.0,1.88407516479492,260.0,0.0,2.41619873046875,1.71603500843048,442.089996337891,0.020833333954215,0.0,0.0812850072979927,58.5993041992188,13.0717735290527,0.0,1.0,4.0,30.0,1.5,37.5442314147949,6.66548347473145,0.0,5.01549291610718,50.7096786499023,1.0,3.59411907196045,63.0693283081055,14.6293916702271,0.0,0.0,8.86352062225342,0.0,2.09565162658691,62.7333717346191
InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,0.0680413842201233,0.366929084062576,3.74458813667297,0.675874888896942,20.2299995422363,0.0539319403469563,0.0,2.38110160827637,0.20412415266037,0.165854141116142,3.11406874656677,-0.0224312208592892,7.11111116409302,4.58575630187988,0.0215165745466948,1.84842574596405,0.00621890975162387,2.72222232818604,4.0,0.0,1.07210290431976,1.4693877696991,-0.0118222991004586,0.0,0.0,443.674011230469,0.0,0.333333343267441,0.00106863863766193,0.344576835632324,481.422241210938,0.0,608.240539550781,0.526099443435669,0.0,82.0,0.0645497217774391,489.168029785156,0.136082768440247,1.73396909236908,0.663854598999023,159.095596313477,0.0,0.25,3.0,1.97939205169678,42.0,2.19038987159729,0.272165536880493,0.0,2.0800838470459,0.616456806659698,2.38110160827637,0.0,0.658118009567261,63.0,0.0,0.579869508743286,3.30192732810974,289.010009765625,0.0240562614053488,0.0,0.0588708110153675,9.77446937561035,5.67926454544067,0.0,0.0,3.0,11.0,0.0,9.33209228515625,2.96762371063232,1.0,2.24041557312012,12.6641836166382,0.0,1.43949389457703,12.3283681869507,6.85337114334106,0.0,0.0,4.21521425247192,0.0,0.805660843849182,4.33209180831909
InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,0.255448669195175,1.6330189704895,10.6549472808838,0.814343392848969,,0.537991583347321,0.0,0.333333343267441,0.529612004756927,0.932654917240143,7.34685468673706,-0.350719213485718,18.3402652740479,6.50159645080566,0.528089702129364,5.88321685791016,0.10136341303587,6.85714292526245,6.0,0.0,4.83872890472412,4.30839014053345,0.00276576145552099,0.0,2.0,1533.22973632812,2.0,1.0,-0.052063200622797,2.20462489128113,1794.19519042969,0.288675129413605,2581.24340820312,3.20738816261292,0.16666667163372,1031.0,0.283064633607864,2499.61938476562,2.10506391525269,4.85551023483276,3.06455016136169,2290.03930664062,0.0,0.5,2.0,6.57274723052979,116.0,9.7881441116333,0.798869490623474,0.0,1.78986060619354,2.1981954574585,6.86643552780151,1.0,2.45004916191101,350.0,0.0263523142784834,2.89425873756409,7.28521108627319,1387.06994628906,0.0579439327120781,0.0,0.13613785803318,40.4688911437988,14.7491464614868,0.0,0.0,4.0,34.0,0.577350258827209,29.422477722168,7.7752423286438,0.0,7.30938148498535,47.8993873596191,1.0,3.63718104362488,51.720890045166,16.6543369293213,0.096225045621395,0.0,10.0912427902222,1.0,2.43437957763672,54.5051040649414
InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,0.280400365591049,1.78605651855469,12.725323677063,0.869499564170837,,0.987892389297485,2.0,0.721124768257141,0.583555698394775,0.97088211774826,9.2153377532959,-0.355285614728928,22.2908096313477,7.67534255981445,0.554796636104584,7.24351835250854,-0.115661896765232,7.78799343109131,0.0,0.0,5.92833662033081,4.54321002960205,0.179649606347084,0.0,2.0,1707.32885742188,0.0,0.833333313465118,-0.429340958595276,1.18084812164307,2076.267578125,0.0369084998965263,3100.08569335938,3.58386874198914,0.0,1575.0,0.24811577796936,3258.55444335938,2.62852501869202,7.09564399719238,4.2318811416626,3065.34545898438,0.0,0.454545468091965,2.0,9.99456119537354,140.0,15.3726072311401,1.38933706283569,0.0,0.0,2.09397912025452,8.22002506256104,0.0,2.89259958267212,455.0,0.025000000372529,3.39252376556396,0.0,311.140014648438,0.0819448381662369,0.0,0.159635290503502,58.7799453735352,13.8846235275269,0.0,0.0,7.0,46.0,0.0,41.481071472168,7.526695728302,0.0,6.19333171844482,77.2592468261719,1.0,4.18052768707275,77.9726333618164,20.0245800018311,0.078567422926426,0.0,11.7849292755127,0.0,2.97025775909424,86.0867233276367
InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,0.136082768440247,1.30607664585114,15.2916603088379,0.578928887844086,83.6399993896484,1.34256958961487,0.0,3.48490142822266,0.339632898569107,0.602151036262512,10.2964544296265,-0.888852179050446,28.2387504577637,13.0609283447266,0.280600190162659,8.44578742980957,0.337180703878403,11.6201581954956,11.0,0.0,5.78937005996704,8.62809944152832,-0.0583386234939098,0.0,1.0,1431.2666015625,2.0,0.888888895511627,-0.213429600000381,0.88196462392807,1653.5283203125,0.027857543900609,2262.330078125,3.44602537155151,0.333333343267441,3429.0,0.0984628722071648,2274.02905273438,2.06637763977051,6.42000913619995,4.52864742279053,2053.78881835938,2.0,0.470588237047195,6.0,9.63953590393066,164.0,12.881706237793,0.846352696418762,0.0,0.0,1.27839088439941,8.71950435638428,2.0,1.45984244346619,867.0,0.0,1.49765920639038,0.0,772.150024414062,0.0481125228106976,0.0,0.0780694037675858,55.5469589233398,15.8044118881226,0.25,1.0,6.0,49.0,0.428972601890564,42.2633094787598,8.3184814453125,2.0,6.00929927825928,73.8060455322266,0.0,3.57955932617188,73.2384414672852,24.267219543457,0.0,0.5,14.692195892334,0.0,2.23681163787842,77.2206039428711
InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,0.0,0.0589255653321743,2.30209517478943,0.826145231723785,26.2999992370605,0.272876739501953,0.0,0.333333343267441,0.0,0.0,1.47839784622192,-0.183973640203476,7.0,1.41421353816986,0.0,0.696923434734344,0.0750105679035187,4.16666650772095,1.0,0.0,0.20412415266037,3.83999991416931,-0.0217447988688946,0.0,0.0,200.170608520508,1.0,0.666666686534882,-0.00594064220786095,0.0481125228106976,184.141876220703,0.0,172.791488647461,0.0,0.0,50.0,0.0,132.582962036133,0.0,0.492799282073975,0.288675129413605,74.7263870239258,0.0,0.400000005960464,0.0,0.40824830532074,24.0,0.20412415266037,0.0,0.0,2.0,0.0680413842201233,0.0,1.0,0.0580769516527653,45.0,0.0,0.0240562614053488,0.81649661064148,154.020004272461,0.0,1.0,0.0,8.54893779754639,4.30806064605713,0.0,2.0,0.0,5.0,0.5,6.99627590179443,2.10095357894897,0.0,0.956172466278076,7.77074480056763,1.0,0.453263133764267,5.99627590179443,5.69867038726807,0.0,0.0,3.30806040763855,0.0,0.201184466481209,3.33209204673767
InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,0.0,0.538210809230804,3.09673547744751,0.425992220640182,,0.149716675281525,0.0,5.84190702438354,0.0,0.341227769851685,2.1438467502594,-0.0923533365130424,6.125,2.44179677963257,0.0353553406894207,1.48348951339722,0.0312913693487644,3.11111116409302,0.0,0.0,1.02604758739471,2.22222232818604,-0.00867316219955683,0.0,0.0,349.253570556641,0.0,0.333333343267441,-0.00512320687994361,0.0707106813788414,359.273864746094,0.0,390.70556640625,0.709305644035339,0.0,61.0,0.0,391.257781982422,0.144337564706802,0.40824830532074,0.288675129413605,65.222282409668,1.0,0.25,0.0,0.433012694120407,34.0,0.40824830532074,0.0,0.0,0.0,0.100000001490116,0.0,1.0,0.106066018342972,53.0,0.0,0.100000001490116,0.0,305.019989013672,0.0,5.0,0.0,9.13445663452148,4.92996120452881,0.0,1.0,0.0,9.0,0.0,8.66446208953857,3.11699485778809,1.0,2.10860872268677,10.2179288864136,0.0,1.35281479358673,9.99655437469482,5.81999111175537,0.0,0.0,3.8938467502594,0.0,0.858864784240723,2.66418385505676
InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,0.0555555559694767,1.51746463775635,6.88522672653198,0.840376496315002,,0.587785661220551,1.0,0.0,0.205950379371643,0.818833470344543,5.65634155273438,-0.471382975578308,14.0625,2.82842707633972,0.421062976121902,3.40952301025391,0.367950886487961,5.55765581130981,3.0,1.0,2.6831591129303,3.49519896507263,-0.305433213710785,1.0,3.0,969.223388671875,3.0,1.0,0.127777829766273,1.41261446475983,1097.64379882812,0.111803397536278,1481.35949707031,1.53990840911865,1.5,434.0,0.112873218953609,1418.34838867188,0.797337174415588,3.75468635559082,1.80055010318756,1054.77124023438,0.0,0.5,1.0,4.28588771820068,78.0,5.41668701171875,0.284517794847488,0.0,0.333333343267441,2.60245728492737,3.30192732810974,0.0,2.49464178085327,194.0,0.0,2.58141398429871,1.48600459098816,289.089996337891,0.0161374304443598,0.0,0.0614824593067169,53.5998229980469,12.2173748016357,0.0,2.0,4.0,24.0,0.0,36.3745613098145,7.5323600769043,0.0,6.77298021316528,51.1480140686035,0.0,4.85276556015015,58.7547569274902,12.3449354171753,0.0,0.0,7.4148325920105,0.0,2.19068694114685,50.1561470031738
InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,0.303412228822708,1.79836523532867,11.1720151901245,0.714287936687469,,0.699753224849701,0.0,0.333333343267441,0.617656052112579,1.00670182704926,7.63191413879395,-0.46362242102623,19.3263893127441,6.08969736099243,0.625720381736755,6.86936473846436,0.349033504724503,7.08692455291748,6.0,0.0,4.81751537322998,4.34567880630493,-0.345245897769928,0.0,2.0,1715.40173339844,0.0,1.0,0.101094111800194,1.37206614017487,2019.287109375,0.0722591653466225,2960.32543945312,3.10229182243347,0.0,1144.0,0.177370935678482,2874.5966796875,2.38838219642639,4.78810119628906,3.34349370002747,2672.43530273438,0.0,0.5,2.0,8.30449390411377,122.0,11.290379524231,0.602027714252472,0.0,0.80820620059967,1.84699952602386,7.00029993057251,1.0,2.5528392791748,367.0,0.0288675129413605,3.0750207901001,3.11506390571594,790.119995117188,0.0925863832235336,0.0,0.159043774008751,51.3207092285156,13.8193988800049,0.595275402069092,0.0,4.0,37.0,0.0,39.8184700012207,7.96466159820557,0.0,6.5626916885376,55.7024345397949,3.0,3.87579941749573,59.2339859008789,17.5245800018311,0.078567422926426,0.200000002980232,10.5087261199951,2.0,2.85938143730164,74.6684112548828
InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,0.0416666679084301,2.05656957626343,6.05451250076294,0.510738611221313,,0.324301987886429,0.0,1.0,0.25,0.98984706401825,4.62899303436279,-0.0540415570139885,10.0833330154419,1.63299322128296,0.247461766004562,2.45323276519775,0.0306772291660309,2.75,2.0,0.0,1.91871500015259,1.70132327079773,-0.144587486982346,0.0,0.0,1133.42126464844,0.0,0.666666686534882,-0.192828223109245,1.28307926654816,1301.27233886719,0.102189891040325,1954.45104980469,0.788675129413605,0.0,172.0,0.510542154312134,1747.31066894531,0.20833332836628,4.67830371856689,2.43428707122803,748.698120117188,0.0,0.400000005960464,0.0,5.56049585342407,64.0,7.9629077911377,0.888071179389954,0.0,1.15470051765442,2.93629193305969,1.0,2.0,3.81399273872375,94.0,0.0,5.22934675216675,2.82842707633972,352.059997558594,0.0939849615097046,2.0,0.341446727514267,27.3533821105957,7.78142642974854,1.62865054607391,0.0,0.0,20.0,0.0,28.9047393798828,5.2593731880188,0.0,5.27919578552246,34.2243843078613,4.0,4.37070941925049,33.4524269104004,9.56891441345215,0.0,0.0,5.27249097824097,0.0,2.87352848052979,21.5539665222168
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