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

SMILES,HeteroCycles,BCUTw-1h,C1SP2,WNSA-1,C2SP2,khs.dssC,ATSm5,RNCG,MolecularWeight,khs.dsCH,WNSA-3,HydrophobicGroups,THSA,MolarRefractivity,WK.unity,ECCEN,nHBAcc,LogP,BCUTp-1l,BCUTw-1l,WPSA-1,KierShape2,MDEO-12,ALogP,FPSA-1,WT.unity,Wlambda3.unity,khs.ssO,ATSp1,KierShape3,PNSA-1,ALogp2,PolarSurfaceArea,PNSA-2,nAtomLC,khs.sssN,Wnu1.unity,nAtomP,FractionRotatableBonds,MLogP,Wnu2.unity,Weta1.unity,ATSc1,VP-0,TopologicalDiameter,VP-1,MDEC-33,FNSA-1,ATSc2,XLogP,Kier2,ATSm2,PPSA-1,FNSA-2,BCUTc-1l,ATSc3,MDEC-23,VP-3,Kier3,khs.aasC,ATSc4,DPSA-1
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InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,0.0,15.9982633590698,1.0,54.7416076660156,6.0,1.0,21.9928302764893,0.238273590803146,238.180994033813,0.0,-8.85798358917236,6.0,508.519561767578,80.7108,0.162980988621712,386.0,2.0,5.0338,4.78816223144531,11.9961776733398,249.936996459961,10.7479338842975,0.200000002980232,-1.3811000585556,0.820329964160919,12.5465803146362,6.90866565704346,,984.041931152344,8.0,99.173713684082,1.90743720531464,41.82,-144.921432495117,9.0,,0.174738079309464,10.0,0.473684210526316,2.89000010490417,0.274620592594147,0.393200010061264,0.278708189725876,12.0618238449097,13.0,7.1980767250061,1.65096366405487,0.17967002093792,-0.146171599626541,4.56300020217896,10.7479343414307,20.3286457061768,452.803283691406,-0.262549757957458,-0.371990591287613,-0.0354526564478874,7.8262038230896,2.90296697616577,8.0,2.0,0.0979612991213799,353.629577636719
InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0,78.9185180664062,0.0,39.9461441040039,0.0,0.0,6.65267562866211,0.475564211606979,127.947998046875,0.0,-4.78698492050171,2.0,365.614471435547,28.702,0.291498720645905,24.0,0.0,2.1814,5.20174741744995,11.9988651275635,93.7277908325195,4.0,0.0,0.375699996948242,0.701167285442352,4.32122135162354,3.11991429328918,0.0,225.033569335938,4.0,109.257553100586,0.141150489449501,0.0,-32.9122085571289,5.0,0.0,0.103856801986694,0.0,0.5,1.78999996185303,0.174144893884659,0.571345448493958,0.0292395427823067,5.08528137207031,4.0,3.09583687782288,0.0,0.298832684755325,-0.0119648426771164,2.66300010681152,4.0,9.6526756286621,256.356903076172,-0.0900188907980919,-0.196192249655724,-0.00245911232195795,0.0,1.04791843891144,4.0,0.0,-0.000189699014299549,147.099349975586
InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.0,15.9959192276001,2.0,35.5442924499512,1.0,1.0,7.66418409347534,0.339177906513214,140.096996307373,1.0,-6.93699359893799,4.0,396.000427246094,45.298,0.415475010871887,137.0,2.0,2.2959,4.11067056655884,11.789999961853,167.210006713867,8.1,0.5,-0.57940000295639,0.824692785739899,14.064769744873,12.4796695709229,1.0,421.639038085938,7.90123456790123,78.9377670288086,0.335704356431961,26.3,-72.6725463867188,11.0,0.0,0.0291178934276104,5.0,0.7,2.23000001907349,0.0835821032524109,0.427370846271515,0.272670775651932,7.13648748397827,9.0,4.10095357894897,0.0,0.175307229161263,-0.184270486235619,3.02099990844727,8.10000038146973,10.9962759017944,371.344696044922,-0.161393240094185,-0.312303423881531,0.0762014463543892,2.00414514541626,1.40887856483459,7.90123462677002,0.0,-0.0233154874294996,292.406921386719
InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,0.0,14.0040845870972,0.0,18.7655353546143,0.0,0.0,9.49855613708496,0.332225292921066,148.123996734619,0.0,-4.26806020736694,2.0,355.949096679688,54.4862,0.247775599360466,110.0,2.0,0.1977,6.29935789108276,11.8999996185303,131.339370727539,3.04709141274238,0.0,-0.0348000004887581,0.874983847141266,8.32565498352051,5.52574396133423,0.0,786.697631835938,2.77777777777778,48.4354705810547,0.00121103995479643,55.28,-47.3942527770996,4.0,0.0,0.143875032663345,0.0,0.0833333333333333,2.33999991416931,0.192424163222313,0.47026339173317,0.0502910949289799,8.56047821044922,6.0,4.88962888717651,0.0,0.125016137957573,-0.0120915835723281,1.442999958992,3.04709148406982,12.3323707580566,338.998260498047,-0.122328661382198,-0.326083183288574,-0.0113337887451053,2.82842707633972,3.18002581596375,2.77777767181396,0.0,0.00287771923467517,290.562805175781
InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.0,18.9994068145752,0.0,112.985336303711,12.0,0.0,13.8277540206909,0.332711577415466,198.126994132996,0.0,-13.385570526123,0.0,386.760223388672,52.874,0.339898258447647,240.0,0.0,3.7571,3.96604681015015,11.8500003814697,133.538619995117,5.36507936507936,0.0,1.5786999464035,0.541686177253723,10.5930585861206,8.33176898956299,1.0,700.469360351562,3.5,227.558212280273,2.4922935962677,9.23,-211.945053100586,0.0,0.0,0.0757182389497757,13.0,0.125,2.45000004768372,0.137750744819641,0.533266305923462,0.244632333517075,7.7829794883728,10.0,4.42894697189331,1.53261888027191,0.458313822746277,-0.0863670408725739,1.97300004959106,5.36507940292358,17.8277549743652,268.953582763672,-0.426868110895157,-0.309935867786407,-0.0182252880185843,12.3619976043701,1.8629777431488,3.5,4.0,-0.019428139552474,41.3953666687012
InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.0,16.0059242248535,1.0,29.2268714904785,0.0,0.0,2.33209204673767,0.64323902130127,76.0539979934692,1.0,-6.51488828659058,3.0,310.949859619141,25.589,0.328217387199402,38.0,1.0,1.3755,3.36823153495789,11.9887399673462,103.480903625488,5.0,0.0,-0.682299971580505,0.779765188694,5.22858619689941,4.03101253509521,0.0,178.732498168945,5.33333333333333,80.2295074462891,0.465533286333084,17.07,-37.7726173400879,6.0,0.0,0.0833263471722603,1.0,0.6,1.89999997615814,0.145717114210129,0.506578862667084,0.132066652178764,4.1069188117981,5.0,2.35105729103088,0.0,0.220234811306,-0.0442661456763744,1.72500002384186,5.0,5.33209180831909,284.061279296875,-0.103688098490238,-0.389461129903793,-0.0192883852869272,0.0,0.675528645515442,5.33333349227905,0.0,-0.00233783689327538,203.831756591797
InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.0,16.0169334411621,0.0,59.2276840209961,6.0,0.0,17.6532287597656,0.34218618273735,172.098996162415,0.0,-8.38370800018311,0.0,367.457214355469,50.8454,0.333518207073212,141.0,1.0,2.0989,3.69651508331299,11.9989995956421,98.4203338623047,5.0242214532872,0.400000005960464,-0.597899973392487,0.624304294586182,10.264087677002,7.98570966720581,,569.604309082031,3.0,149.169662475586,0.357484400272369,81.07,-150.668548583984,3.0,,0.0140280239284039,11.0,0.230769230769231,1.78999996185303,0.207947686314583,0.1895522326231,0.22432616353035,7.18846654891968,7.0,3.8153703212738,1.65096366405487,0.375695705413818,-0.058200765401125,2.49000000953674,5.02422142028809,15.1034860610962,247.879486083984,-0.379470765590668,-0.370866566896439,-0.0277833975851536,6.39105892181396,1.50960218906403,3.0,3.0,-0.072716124355793,98.7098236083984
InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0,31.973424911499,0.0,64.9969177246094,0.0,0.0,9.33957004547119,0.287759810686111,160.22200012207,0.0,-7.27333688735962,2.0,501.3056640625,55.232,0.420270949602127,122.0,0.0,3.2728,6.87114000320435,11.9984741210938,186.310455322266,9.0,0.0,0.256999999284744,0.74136483669281,15.0693387985229,13.4673862457275,0.0,636.993957519531,9.14285714285714,129.655258178711,0.0660490021109581,50.6,-74.2506637573242,10.0,0.0,0.036044355481863,0.0,0.777777777777778,2.11999988555908,0.0702610611915588,0.357327431440353,0.0553007423877716,8.69213008880615,9.0,6.68154048919678,0.0,0.258635133504868,-0.0339591838419437,3.71399998664856,9.0,15.6791410446167,371.650421142578,-0.148114547133446,-0.22370083630085,0.00485041877254844,0.0,2.84077024459839,9.14285755157471,0.0,0.0015949261141941,241.995147705078
InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.0,78.9185180664062,0.0,58.561164855957,0.0,0.0,0.0,0.578054189682007,115.93699836731,0.0,-5.89059972763062,1.0,366.832580566406,24.085,0.230296894907951,14.0,0.0,1.7913,5.27649784088135,11.9988794326782,76.0049819946289,3.0,0.0,0.663699984550476,0.564815044403076,3.16549682617188,2.02717113494873,0.0,167.500930786133,4.0,159.640029907227,0.440497696399689,0.0,-39.5656204223633,4.0,0.0,0.13570274412632,0.0,0.333333333333333,1.67999994754791,0.223901391029358,0.545365214347839,0.0292397048324347,4.37817478179932,3.0,2.59583687782288,0.0,0.435184985399246,-0.0119639169424772,2.09400010108948,3.0,8.65267562866211,207.19255065918,-0.107857428491116,-0.196245178580284,-0.00245509226806462,0.0,0.981980502605438,4.0,0.0,-0.00020084239076823,47.5525207519531
InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,0.0,12.1000823974609,0.0,9.84742736816406,0.0,0.0,0.0,0.16666667163372,72.0659980773926,0.0,-0.519918978214264,6.0,306.087158203125,27.702,0.0732663944363594,36.0,0.0,2.3406,6.4537501335144,11.8999996185303,83.841926574707,2.22222222222222,0.0,-1.72800004482269,0.894892811775208,4.15405702590942,1.79048943519592,0.0,257.709838867188,1.33333333333333,32.1719703674316,2.98598408699036,0.0,-10.1915864944458,0.0,0.0,0.161033242940903,0.0,0.0,2.11999988555908,0.407944887876511,0.395489364862442,0.0,4.24264049530029,3.0,3.0,0.0,0.105107218027115,0.0,3.41400003433228,2.22222232818604,6.0,273.915191650391,-0.0332963541150093,-0.152797445654869,0.0,0.0,1.5,1.33333337306976,0.0,0.0,241.743225097656
InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.0,14.0499544143677,0.0,38.094841003418,0.0,0.0,0.0,0.836042761802673,50.0399990081787,0.0,-6.51004600524902,1.0,279.524475097656,15.904,0.212114006280899,14.0,1.0,0.91998,3.42657351493835,11.9530916213989,79.1668014526367,3.0,0.0,0.120800003409386,0.675129532814026,2.69310283660889,1.65936064720154,0.0,77.4922561645508,4.0,111.246971130371,0.0145926401019096,23.79,-34.9453010559082,4.0,0.0,0.129650875926018,1.0,0.0,1.67999994754791,0.254197120666504,0.444437712430954,0.0985156670212746,2.65432047843933,3.0,1.28426694869995,0.0,0.324870437383652,-0.0160895828157663,0.284000009298325,3.0,3.16618514060974,231.187911987305,-0.102049484848976,-0.436813324689865,-0.0282708369195461,0.0,0.15811388194561,4.0,0.0,-0.00489741191267967,119.940933227539
InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,1.0,34.9693794250488,2.0,57.1922721862793,3.0,0.0,4.28382921218872,0.46602588891983,125.513997077942,0.0,-8.80346584320068,0.0,237.54655456543,30.9118,0.22941280901432,54.0,1.0,1.4406,4.9998083114624,11.9985771179199,50.1207122802734,2.52,0.0,0.726499974727631,0.467051714658737,4.59450578689575,2.93688654899597,0.0,354.185516357422,1.48760330578512,174.586715698242,0.527802228927612,33.12,-133.736404418945,0.0,0.0,3.10620862364885e-09,7.0,0.0,1.67999994754791,0.36078292131424,0.177671164274216,0.174045920372009,4.76037120819092,4.0,2.47770094871521,1.0,0.532948315143585,-0.0772964432835579,0.824000000953674,2.51999998092651,10.6161994934082,152.999877929688,-0.408247470855713,-0.357007056474686,-0.0458218418061733,2.94168281555176,1.0306168794632,1.48760330677032,2.0,0.0573931410908699,-21.5868396759033
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InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,0.0,34.9688529968262,1.0,72.6611862182617,5.0,1.0,11.2801055908203,0.361276686191559,163.538995742798,0.0,-9.70896911621094,0.0,343.892913818359,42.7915,0.347658812999725,113.0,2.0,2.1266,4.4178352355957,11.8500003814697,84.1374053955078,4.13265306122449,0.5,1.58770000934601,0.536595404148102,8.5863389968872,6.8422679901123,,539.812255859375,2.5,183.498031616211,2.52079129219055,26.3,-160.05876159668,4.0,,0.010384626686573,9.0,0.181818181818182,2.00999999046326,0.192736968398094,0.111131846904755,0.305643141269684,6.75979089736938,7.0,3.45481038093567,1.31037068367004,0.463404595851898,-0.206847339868546,1.24699997901917,4.13265323638916,13.9480133056641,212.47998046875,-0.404211223125458,-0.315172463655472,0.0992873162031174,7.06555128097534,1.51729559898376,2.5,2.0,-0.0288956817239523,28.9819450378418
InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,1.0,15.9983024597168,2.0,35.9178848266602,0.0,2.0,9.32836818695068,0.335267573595047,156.095995903015,0.0,-7.56850385665894,0.0,324.06201171875,44.747,0.253839522600174,136.0,3.0,1.2847,4.45818185806274,11.9967565536499,111.234390258789,4.88888888888889,0.63245552778244,0.305500000715256,0.755913496017456,8.65776824951172,5.8161678314209,2.0,506.88427734375,3.515625,93.6326446533203,0.0933302491903305,35.53,-104.742324829102,7.0,0.0,0.093805730342865,5.0,0.333333333333333,2.11999988555908,0.234408229589462,0.454340040683746,0.445106387138367,7.33762884140015,7.0,4.14135074615479,1.31037068367004,0.244086503982544,-0.265867084264755,1.06700003147125,4.88888883590698,13.6604595184326,289.9716796875,-0.273047804832458,-0.39753195643425,0.0227506589144468,4.06965494155884,1.77277231216431,3.515625,0.0,0.107959978282452,196.339050292969
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InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,0.0,22.9897708892822,1.0,,0.0,1.0,11.2093982696533,,132.073996543884,0.0,,0.0,,31.5915,,-1474836480.0,2.0,0.1939,-1.68564974956098e-06,11.996319770813,,3.40828402366864,0.0,,,,,,400.765594482422,1.99111111111111,,,63.19,,3.0,,,10.0,0.1,1.78999996185303,,,0.359296292066574,4.66486310958862,5.0,2.50508117675781,2.38110160827637,,-0.113232351839542,1.71000003814697,4.79289960861206,10.9962759017944,,,-0.34377533197403,0.0085165724158287,5.55315780639648,0.939471364021301,2.84444451332092,2.0,-0.186019986867905,
InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,0.0,78.91943359375,0.0,49.205738067627,0.0,0.0,8.86197566986084,0.587085962295532,211.839997291565,0.0,-9.12346172332764,0.0,249.34228515625,33.5948,0.180458143353462,29.0,1.0,1.1371,4.8059983253479,11.9988794326782,53.9122161865234,3.2,0.0,1.29009997844696,0.522820830345154,3.77889180183411,2.16887307167053,0.0,364.503234863281,3.0,153.231704711914,1.6643580198288,20.23,-102.833961486816,6.0,0.0,0.178974092006683,0.0,0.4,1.46000003814697,0.247081711888313,0.297482430934906,0.159825444221497,6.36669921875,4.0,3.65534782409668,0.0,0.477179139852524,-0.0318429954349995,1.5809999704361,3.20000004768372,16.6374435424805,167.888153076172,-0.320235460996628,-0.394006848335266,-0.0662257596850395,2.0,2.62928676605225,3.0,0.0,-0.0101871890947223,14.6564540863037
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,34.9729766845703,0.0,78.1872024536133,0.0,0.0,0.0,0.225695297122002,201.286994934082,0.0,-9.62832355499268,0.0,288.551483154297,35.784,0.0889684781432152,29.0,0.0,3.1603,7.06024980545044,11.998706817627,5.07476329803467,1.85185185185185,0.0,2.88779997825623,0.0609493590891361,3.29022336006165,1.48704266548157,0.0,522.301208496094,2.66666666666667,270.964447021484,8.33938884735107,0.0,-166.518768310547,7.0,0.0,0.240013405680656,0.0,0.166666666666667,1.12999999523163,0.308028608560562,0.35251522064209,0.249357908964157,6.74681758880615,3.0,3.29882264137268,0.0,0.939050614833832,-0.0902454033493996,3.22900009155273,1.85185182094574,15.7586870193481,17.587028503418,-0.577085137367249,-0.139938309788704,-0.121731474995613,0.0,2.22692251205444,2.66666674613953,0.0,0.0872979238629341,-253.377426147461
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InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.0,14.049955368042,1.0,71.2214202880859,1.0,0.0,1.16618525981903,0.594525456428528,62.0509986877441,1.0,-10.8703107833862,0.0,346.884948730469,20.427,0.280789583921432,24.0,1.0,1.08608,3.63657259941101,11.9530773162842,96.131965637207,4.0,0.0,0.77700001001358,0.574424982070923,3.63200044631958,2.57043719291687,0.0,128.36474609375,4.0,174.097839355469,0.603729009628296,23.79,-76.8005218505859,5.0,0.0,0.102672703564167,2.0,0.25,1.78999996185303,0.189607858657837,0.328978300094604,0.10608883947134,2.93877744674683,4.0,1.39365673065186,0.0,0.425575017929077,-0.0167555343359709,0.675999999046326,4.0,4.16618537902832,234.990646362305,-0.187735736370087,-0.435488194227219,-0.0390853472054005,0.0,0.2356246560812,4.0,0.0,0.00180173292756081,60.8928031921387
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InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,1.0,15.9949178695679,0.0,84.878158569336,10.0,0.0,13.6641836166382,0.432092308998108,160.130995750427,0.0,-6.78655862808228,0.0,407.714721679688,53.72,0.324085801839828,144.0,0.0,3.586,6.83765602111816,11.8500003814697,101.21110534668,3.29251700680272,0.0,1.36790001392365,0.543884694576263,9.34573364257812,7.15367031097412,0.0,810.416870117188,1.33333333333333,196.759307861328,1.87115037441254,13.14,-140.537200927734,0.0,0.0,2.18890350289769e-09,13.0,0.0,2.67000007629395,0.234552264213562,0.500043928623199,0.116519190371037,7.02705049514771,6.0,4.31294870376587,4.24264049530029,0.456115305423737,-0.0506212674081326,1.91700005531311,3.2925169467926,15.6641836166382,234.621337890625,-0.325784683227539,-0.308664560317993,-0.0132126193493605,13.1604700088501,2.28420662879944,1.33333337306976,0.0,0.00429434049874544,37.8620262145996
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InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29,0.0,16.0059261322021,1.0,49.8477058410645,4.0,1.0,12.9965543746948,0.28043520450592,162.126996040344,0.0,-8.95077705383301,0.0,350.369415283203,53.6599,0.310712486505508,139.0,2.0,2.083,4.43353319168091,11.9885530471802,131.331771850586,4.02216066481994,0.0,1.93359994888306,0.724871098995209,10.1587104797363,7.59482097625732,,762.235534667969,3.0,117.109107971191,3.73880887031555,43.09,-114.893547058105,4.0,,0.0859268680214882,9.0,0.153846153846154,2.45000004768372,0.166456505656242,0.332989305257797,0.151726588606834,8.29500007629395,7.0,4.31416654586792,1.31037068367004,0.275128871202469,-0.0728432983160019,2.02600002288818,4.02216053009033,13.4982776641846,308.542724609375,-0.269923776388168,-0.351244390010834,-0.000862291955854744,7.06555128097534,2.03544330596924,3.0,2.0,-0.0061501651071012,191.433609008789
InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,0.0,15.9979438781738,0.0,19.7359313964844,0.0,0.0,7.33209180831909,0.457969725131989,136.108996391296,0.0,-6.30718851089478,8.0,406.608520507812,49.6958,0.446088492870331,150.0,1.0,3.1194,3.94320487976074,11.9962491989136,213.304229736328,10.0,0.0,-2.7014000415802,0.91531103849411,17.4667797088623,16.2112331390381,0.0,474.577545166016,10.0,40.8829536437988,7.29756212234497,20.23,-35.3246459960938,11.0,0.0,0.0270943380892277,0.0,0.8,2.45000004768372,0.0447876751422882,0.606004118919373,0.0834003686904907,7.8111743927002,10.0,5.02333450317383,0.0,0.0846889764070511,-0.0336307436227798,4.2649998664856,10.0,10.3320922851562,441.859375,-0.0731749460101128,-0.421722233295441,-0.00744553282856941,0.0,2.01166725158691,10.0,0.0,-0.000603174732532352,400.976440429688
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InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,34.9710578918457,0.0,68.9660720825195,0.0,0.0,0.0,0.371445685625076,130.380996704102,0.0,-10.5439186096191,0.0,333.126373291016,26.214,0.112782843410969,19.0,0.0,2.0289,5.59424543380737,11.998706817627,42.0071029663086,2.25,0.0,1.95550000667572,0.378533840179443,2.7320556640625,1.32152390480042,0.0,242.588073730469,4.0,207.026763916016,3.8239803314209,0.0,-94.4412307739258,5.0,0.0,0.257633030414581,0.0,0.25,1.35000002384186,0.258656531572342,0.42013156414032,0.152642473578453,4.68613719940186,3.0,2.51933932304382,0.0,0.621466159820557,-0.0496864542365074,2.15799999237061,2.25,9.85521221160889,126.099601745605,-0.283499717712402,-0.177462980151176,-0.0685682073235512,1.0,1.04978132247925,4.0,0.0,0.0419334247708321,-80.9271621704102
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InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,0.0,19.0038108825684,0.0,69.5557327270508,0.0,0.0,22.5183963775635,0.272291779518127,166.019993782043,0.0,-13.082085609436,0.0,233.646362304688,18.1168,0.141876697540283,57.0,1.0,1.4719,2.86783647537231,11.9976863861084,16.2995586395264,2.56,0.0,1.68550002574921,0.189849197864532,3.68685221672058,1.92638862133026,0.0,131.132263183594,3.11111111111111,237.382873535156,2.84091019630432,20.23,-328.211853027344,10.0,0.0,0.155245080590248,0.0,0.222222222222222,1.01999998092651,0.322252660989761,0.376121491193771,0.700770199298859,4.29235076904297,4.0,1.96944260597229,0.0,0.810150802135468,-0.209085613489151,2.38800001144409,2.55999994277954,12.8228025436401,55.6278533935547,-1.12013602256775,-0.376508861780167,-0.163278713822365,0.0,0.620096862316132,3.11111116409302,0.0,-0.229183882474899,-181.755020141602
InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,0.0,78.92138671875,0.0,132.333953857422,4.0,0.0,81.8321075439453,0.162995100021362,415.703994750977,0.0,-13.8982000350952,0.0,417.972473144531,67.632,0.103801161050797,98.0,0.0,5.2634,7.8813123703003,11.9988441467285,42.3670387268066,4.296875,0.0,4.25740003585815,0.242511719465256,6.84228849411011,3.22774624824524,,1287.28576660156,2.49307479224377,316.609252929688,18.1254539489746,0.0,-222.018737792969,2.0,,0.0637542605400085,6.0,0.166666666666667,1.89999997615814,0.464510858058929,0.222222208976746,0.128229409456253,12.3199453353882,5.0,6.94027423858643,3.96540641784668,0.757488250732422,-0.0819448977708817,4.25400018692017,4.296875,34.6107025146484,101.363227844238,-0.531180262565613,-0.15388286113739,0.0216234512627125,6.87156677246094,3.43921208381653,2.49307489395142,2.0,0.0366938784718513,-215.246017456055
InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0,15.9959192276001,0.0,81.0715255737305,7.0,2.0,13.1028366088867,0.33776119351387,152.107995986938,0.0,-12.1578912734985,0.0,350.790863037109,46.0705,0.316258758306503,129.0,2.0,1.8484,4.23564338684082,11.8500003814697,100.310440063477,4.88888888888889,0.0,0.724900007247925,0.553034245967865,9.05915260314941,6.83976602554321,,567.588928222656,3.515625,190.35807800293,0.525480031967163,34.14,-168.503311157227,6.0,,0.0716887339949608,8.0,0.25,2.33999991416931,0.173299565911293,0.345160484313965,0.256491959095001,6.91035461425781,7.0,3.776038646698,1.65096366405487,0.446965754032135,-0.0358455255627632,1.28999996185303,4.88888883590698,12.6641836166382,235.531555175781,-0.395650178194046,-0.299171984195709,-0.0673552751541138,7.42840480804443,1.50526690483093,3.515625,1.0,-0.0819917395710945,45.1734771728516
InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,0.0,34.9693794250488,0.0,48.8780479431152,6.0,0.0,4.11792278289795,0.479131400585175,121.525997161865,0.0,-5.68874740600586,0.0,300.069030761719,35.8644,0.206826969981194,54.0,1.0,1.9222,5.89617967605591,11.9985628128052,54.0746574401855,2.52,0.0,0.575399994850159,0.525237858295441,5.19292688369751,3.16302514076233,,420.462036132812,1.48760330578512,152.333343505859,0.33108514547348,26.02,-95.6373596191406,0.0,,0.00161235162522644,7.0,0.0,1.89999997615814,0.389285027980804,0.267450541257858,0.0446741841733456,5.0206446647644,4.0,2.68297219276428,1.0,0.474762141704559,-0.00941025465726852,0.901000022888184,2.51999998092651,10.1179227828979,168.529098510742,-0.298063427209854,-0.300831109285355,-0.0216286946088076,4.29827976226807,1.24942862987518,1.48760330677032,2.0,0.00899337232112885,16.1957607269287
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,0.0,34.9720077514648,0.0,138.888580322266,6.0,0.0,38.4285202026367,0.413545697927475,229.876994132996,0.0,-19.7708950042725,0.0,385.970092773438,48.1468,0.166828393936157,89.0,0.0,4.0058,5.69443273544312,11.9985628128052,64.8376998901367,3.1640625,0.0,2.3150999546051,0.318258881568909,5.62552070617676,3.1265025138855,0.0,816.74267578125,1.6,307.710998535156,5.35968780517578,20.23,-266.192016601562,0.0,0.0,8.81459460977396e-10,7.0,0.0,1.57000005245209,0.444228798151016,0.2633455991745,0.185866162180901,8.06013774871826,5.0,4.06874370574951,6.08364343643188,0.681741118431091,-0.0116745391860604,3.04299998283386,3.1640625,19.1390419006348,143.649490356445,-0.58975487947464,-0.357775121927261,-0.0748303830623627,3.04182171821594,2.82485914230347,1.60000002384186,5.0,-0.04653699696064,-164.061508178711
InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,2.0,14.0040798187256,0.0,6.02414655685425,0.0,0.0,0.0,0.5,100.079998016357,0.0,-1.79940450191498,0.0,266.302612304688,30.3658,0.0259923972189426,54.0,2.0,-0.0782,7.00050020217896,11.8999996185303,76.5014724731445,1.75,0.0,0.096000000834465,0.927002727985382,4.48103427886963,1.64897525310516,0.0,427.7392578125,0.8,20.9701309204102,0.0092160003259778,8.88,-12.5274991989136,0.0,2.0,0.264031410217285,0.0,0.0,1.89999997615814,0.367978751659393,0.901217222213745,0.193961963057518,5.1370677947998,3.0,3.39736652374268,0.0,0.0729972869157791,-0.121226221323013,-0.504000008106232,1.75,9.99711132049561,266.302612304688,-0.0436083823442459,-0.299698650836945,-0.096980981528759,0.0,2.19736671447754,0.800000011920929,0.0,0.121226221323013,245.332473754883
InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,0.0,34.9710578918457,0.0,188.040222167969,6.0,0.0,80.798454284668,0.142810046672821,270.434993743896,0.0,-22.2969856262207,0.0,494.936828613281,59.116,0.211885124444962,141.0,0.0,4.5096,4.10965633392334,11.9985628128052,56.922233581543,4.88842975206612,0.0,2.13969993591309,0.232371255755424,7.08266496658325,4.3618369102478,0.0,870.779846191406,2.57142857142857,379.927734375,4.57831621170044,91.64,-339.959106445312,3.0,0.0,0.0210074614733458,12.0,0.133333333333333,1.12999999523163,0.363145709037781,0.26058042049408,0.230233624577522,9.00645065307617,6.0,4.45570087432861,6.08364343643188,0.767628729343414,0.044019591063261,2.85800004005432,4.88842964172363,23.4014472961426,115.009094238281,-0.686873733997345,-0.191027462482452,-0.0371074005961418,3.04182171821594,2.42109251022339,2.57142853736877,5.0,-0.178449273109436,-264.918640136719
InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.0,31.9720726013184,0.0,93.2208480834961,10.0,0.0,23.0075092315674,0.276937991380692,216.219996452332,0.0,-9.3890962600708,0.0,477.943511962891,68.5695,0.312826752662659,263.0,1.0,4.0012,6.70983123779297,11.8500003814697,172.614852905273,6.66666666666667,0.0,1.91760003566742,0.64932906627655,12.189492225647,9.14742946624756,,1149.38122558594,4.42361111111111,180.803314208984,3.67718982696533,36.28,-168.66276550293,4.0,,0.0690334960818291,6.0,0.235294117647059,2.77999997138977,0.180530816316605,0.336993455886841,0.097083754837513,9.46307468414307,10.0,6.10874891281128,0.25,0.350670903921127,-0.00285434722900391,0.935999989509583,6.66666650772095,22.8959693908691,334.789245605469,-0.327124118804932,-0.258403599262238,-0.0494074895977974,8.5883092880249,3.07750964164734,4.42361116409302,2.0,0.00151879992336035,153.985931396484
InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,0.0,34.9701538085938,1.0,90.9919738769531,5.0,1.0,25.0475521087646,0.339994519948959,198.991994857788,0.0,-13.1705560684204,0.0,374.838470458984,47.8015,0.323572367429733,110.0,2.0,2.78,4.72344064712524,11.9985437393188,88.7811813354492,4.296875,0.5,1.95640003681183,0.493851155042648,8.62964630126953,6.59963512420654,,689.514099121094,2.49307479224377,214.605407714844,3.82750105857849,26.3,-198.877258300781,4.0,,0.0339451059699059,9.0,0.166666666666667,1.89999997615814,0.201291725039482,0.225163981318474,0.335371613502502,7.81633424758911,6.0,3.93842387199402,3.30192732810974,0.506148815155029,-0.202686637639999,1.82400000095367,4.296875,16.8997497558594,209.391235351562,-0.469053834676743,-0.315124362707138,0.118386186659336,6.6689920425415,1.89840137958527,2.49307489395142,3.0,-0.113509379327297,-5.21416854858398
InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.0,34.9693794250488,1.0,68.8572998046875,4.0,1.0,36.8369598388672,0.260415077209473,249.611993789673,0.0,-11.8577814102173,0.0,438.727386474609,75.28,0.0955580323934555,199.0,3.0,2.9871,4.81318712234497,11.9985179901123,162.960052490234,8.22684310018904,0.25,1.04059994220734,0.702967464923859,10.3751039505005,4.7802677154541,,1180.94067382812,3.99583766909469,143.013488769531,1.08284831047058,29.54,-201.960205078125,8.0,,0.202448293566704,9.0,0.388888888888889,2.55999994277954,0.336807668209076,0.296427309513092,0.433464467525482,11.9580812454224,7.0,6.6851634979248,3.30192732810974,0.297032535076141,-0.272866606712341,2.22199988365173,8.22684288024902,21.446569442749,338.460662841797,-0.419462203979492,-0.367807745933533,0.0924912318587303,11.7720756530762,3.13706588745117,3.99583768844604,3.0,-0.09268007427454,195.447174072266
InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,0.0,31.9720726013184,0.0,,0.0,0.0,7.16618537902832,,122.105997085571,0.0,,0.0,,46.008,,-64771104.0,4.0,1.8833,5.03998279571533,11.8500003814697,,2.93877551020408,1.5,-2.22160005569458,,,,,779.082092285156,2.28571428571429,,4.93550634384155,0.0,,6.0,,,7.0,0.1,1.89999997615814,,,0.510316610336304,10.1857128143311,5.0,5.85579395294189,0.0,,-0.459405243396759,0.619000017642975,6.66666650772095,26.2224311828613,,,-0.344288915395737,0.290989756584167,3.04182171821594,2.35660624504089,8.81660938262939,1.0,-0.0873698890209198,
InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,126.906509399414,0.0,216.773727416992,6.0,0.0,367.945831298828,0.653269469738007,468.776995658875,0.0,-18.8788719177246,0.0,498.704528808594,66.2578,0.354626834392548,76.0,0.0,3.206,7.63337278366089,11.9989137649536,114.89338684082,2.93877551020408,0.0,1.6878000497818,0.346411764621735,12.1141901016235,9.76608562469482,,1512.39709472656,1.75,376.405029296875,2.84866881370544,20.23,-206.14680480957,0.0,,0.00374752283096313,7.0,0.0,1.67999994754791,0.190083354711533,0.277215600013733,0.0684312433004379,11.2083024978638,5.0,5.6815013885498,3.53277564048767,0.653588235378265,-0.0143573796376586,3.80399990081787,2.93877553939819,39.0298500061035,199.500427246094,-0.357952505350113,-0.357801586389542,-0.0240753702819347,5.11154460906982,3.24910378456116,1.75,4.0,0.00416395533829927,-176.90461730957
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,34.9701538085938,0.0,44.0098915100098,0.0,0.0,0.0,0.5,94.9279975891113,0.0,-7.5538067817688,0.0,301.220977783203,21.44,0.164730563759804,14.0,0.0,1.464,5.09803342819214,11.998706817627,46.7241859436035,3.0,0.0,1.51180005073547,0.514957427978516,2.48569512367249,1.37452507019043,0.0,144.702377319336,4.0,146.104995727539,2.28553915023804,0.0,-50.1545867919922,4.0,0.0,0.159026205539703,0.0,0.333333333333333,1.46000003814697,0.287999719381332,0.5,0.0995760634541512,3.68200039863586,3.0,2.10356736183167,0.0,0.485042601823807,-0.0248940158635378,1.74000000953674,3.0,6.90347480773926,155.115966796875,-0.166504293680191,-0.214484810829163,-0.0497880317270756,0.0,0.642857134342194,4.0,0.0,0.0248940158635378,9.01097106933594
InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.0,15.9959192276001,1.0,44.8732070922852,5.0,0.0,8.99627590179443,0.40962690114975,140.096996307373,1.0,-8.24403762817383,0.0,313.949401855469,42.9985,0.374552965164185,125.0,1.0,1.8978,3.83926558494568,11.8500003814697,98.0310897827148,4.79289940828402,0.16666667163372,0.767199993133545,0.685991227626801,9.85530567169189,8.20688056945801,,487.621490478516,2.84444444444444,118.703750610352,0.588595867156982,26.3,-100.285995483398,3.0,,0.015288807451725,9.0,0.272727272727273,2.23000001907349,0.151973903179169,0.190450370311737,0.28016585111618,6.41035461425781,8.0,3.54565072059631,0.333333343267441,0.314008802175522,-0.125993624329567,1.09300005435944,4.79289960861206,11.9962759017944,259.323089599609,-0.265288025140762,-0.346113264560699,-0.0198973249644041,7.00378656387329,1.32718670368195,2.84444451332092,2.0,0.0195649471133947,140.619338989258
InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,31.9720726013184,0.0,99.0521545410156,12.0,0.0,18.6679382324219,0.311061859130859,192.197997093201,0.0,-8.89025115966797,0.0,452.066955566406,57.6935,0.278924524784088,183.0,1.0,3.719,6.8829493522644,11.8500003814697,137.461837768555,5.18559556786704,0.0,1.39199995994568,0.581199586391449,10.553484916687,7.44266319274902,,1068.56359863281,2.75,203.673965454102,1.93766403198242,36.28,-162.759841918945,2.0,0.0,0.0848022475838661,14.0,0.133333333333333,2.55999994277954,0.209965035319328,0.432906955480576,0.0771452113986015,8.04886054992676,8.0,5.04247331619263,0.5,0.418800413608551,-0.00887974072247744,0.108000002801418,5.18559551239014,20.8959693908691,282.653076171875,-0.334671586751938,-0.248629927635193,-0.0229436829686165,8.07939052581787,2.70170378684998,2.75,2.0,-0.00665261410176754,78.9791259765625
InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.0,15.9979419708252,0.0,26.5186977386475,0.0,0.0,2.33209204673767,0.661579966545105,76.0539979934692,0.0,-7.14252996444702,3.0,285.115234375,26.6108,0.334321588277817,38.0,1.0,1.1689,3.86671495437622,11.9964008331299,101.803283691406,5.0,0.0,-1.26139998435974,0.793342530727386,5.9811954498291,4.65992212295532,0.0,189.199462890625,5.33333333333333,74.0289611816406,1.59113001823425,20.23,-44.2783737182617,6.0,0.0,0.0846747979521751,0.0,0.6,1.89999997615814,0.136229753494263,0.466572761535645,0.0834003686904907,4.2756404876709,5.0,2.52333450317383,0.0,0.206657484173775,-0.0336307436227798,1.41999995708466,5.0,5.33209180831909,284.191619873047,-0.123606443405151,-0.4217149913311,-0.00744553282856941,0.0,0.761667251586914,5.33333349227905,0.0,-0.000603174441494048,210.162643432617
InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,18.9984035491943,0.0,38.2147789001465,6.0,0.0,2.74797034263611,0.471541583538055,105.070997238159,0.0,-5.47806453704834,0.0,238.131149291992,30.8124,0.224183052778244,58.0,1.0,1.4079,3.90730977058411,11.8500003814697,55.4620780944824,2.52,0.0,0.116499997675419,0.592057406902313,5.08839845657349,3.21710968017578,,313.070739746094,1.8,124.85765838623,0.0135722495615482,26.02,-80.0821533203125,0.0,,0.00170181540306658,7.0,0.0,1.89999997615814,0.366054117679596,0.274415045976639,0.079175665974617,4.26471567153931,5.0,2.29902458190918,0.333333343267441,0.407942563295364,-0.0237016510218382,0.439999997615814,2.51999998092651,8.74797058105469,181.209091186523,-0.261649310588837,-0.302468448877335,-0.00582321966066957,5.65685415267944,0.870005071163177,1.79999995231628,2.0,-0.00221608229912817,56.351432800293
InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.0,15.9987010955811,2.0,36.9855422973633,1.0,1.0,4.66418409347534,0.372160762548447,108.051997184753,1.0,-9.85200977325439,0.0,211.299468994141,28.2418,0.294131457805634,63.0,3.0,-0.2921,3.73926019668579,11.9964008331299,66.5484848022461,5.14285714285714,0.81649661064148,0.0725999996066093,0.64276921749115,5.78322315216064,4.19577789306641,1.0,224.373260498047,5.0,114.945091247559,0.00527076004073024,46.53,-121.491149902344,8.0,0.0,0.120317652821541,5.0,0.571428571428571,1.67999994754791,0.154173746705055,0.483920276165009,0.375927805900574,4.46238088607788,6.0,2.21007466316223,0.0,0.35723078250885,-0.205221518874168,-0.175999999046326,5.14285707473755,8.32836818695068,206.82194519043,-0.377574890851974,-0.418270826339722,-0.00877491198480129,1.65096366405487,0.502274751663208,5.0,0.0,0.0888329669833183,91.8768539428711
InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,0.0,19.0029010772705,0.0,95.562271118164,6.0,0.0,22.7725963592529,0.228948265314102,181.062994003296,0.0,-19.9134311676025,0.0,297.182861328125,30.6444,0.208908960223198,102.0,1.0,1.9643,3.83902478218079,11.9975233078003,62.7607231140137,3.39506172839506,0.0,-0.244299992918968,0.396409392356873,5.52091026306152,3.37812685966492,0.0,362.83056640625,1.5625,240.167617797852,0.0596824884414673,26.02,-312.045501708984,0.0,0.0,0.00119494984392077,7.0,0.0,1.46000003814697,0.38692644238472,0.220630690455437,0.414049416780472,5.46717262268066,5.0,2.73358631134033,9.1254653930664,0.603590607643127,-0.00516444118693471,0.903999984264374,3.3950617313385,15.0751104354858,157.730590820312,-0.784234464168549,-0.297527492046356,-0.201399818062782,0.0,1.24375927448273,1.5625,6.0,-0.099931813776493,-82.437026977539
InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,1.0,22.9897708892822,3.0,,1.0,3.0,36.7520942687988,,220.142994880676,1.0,,5.0,,59.2827,,-359738400.0,5.0,1.7754,-2.35684433391725e-06,11.9962186813354,,6.25,0.0,,,,,0.0,1055.51342773438,2.87970615243343,,,85.08,,5.0,0.0,,8.0,0.294117647058824,2.11999988555908,,,0.486093074083328,9.73301696777344,8.0,5.47358846664429,2.67269611358643,,-0.320739209651947,3.2720000743866,7.55555534362793,18.6610164642334,,,-0.347110509872437,0.322858929634094,5.3810887336731,2.980877161026,3.52617073059082,0.0,-0.462005227804184,
InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,0.0,34.9698524475098,0.0,187.698135375977,10.0,0.0,27.1353168487549,0.301302284002304,259.046993255615,0.0,-30.70290184021,0.0,453.514862060547,69.0396,0.231042951345444,230.0,0.0,3.9954,5.46634721755981,11.9962062835693,142.863357543945,5.76,0.0,2.48300004005432,0.432183921337128,10.697793006897,6.86146402359009,,1132.21166992188,3.48444444444444,326.462890625,6.1652889251709,40.46,-390.176574707031,0.0,0.0,0.121516168117523,7.0,0.111111111111111,2.45000004768372,0.237093225121498,0.268197238445282,0.161042869091034,10.3334226608276,8.0,5.76428174972534,5.28649950027466,0.567816078662872,-0.0528305321931839,2.26699995994568,5.76000022888184,22.5676593780518,248.481887817383,-0.678633093833923,-0.386345535516739,0.00984272826462984,16.2881202697754,2.93417930603027,3.48444437980652,6.0,-0.00551478983834386,-77.9810028076172
InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,15.9949169158936,0.0,20.5817737579346,1.0,1.0,7.66418409347534,0.47148671746254,124.097996711731,0.0,-4.73526430130005,6.0,360.122436523438,44.057,0.305092960596085,105.0,1.0,2.9359,4.58680629730225,11.8900003433228,136.825820922852,7.11111111111111,0.0,-1.24360001087189,0.86924535036087,9.97952365875244,7.38608455657959,0.0,418.973693847656,7.0,51.8764152526855,1.54654097557068,17.07,-32.9169387817383,10.0,0.0,0.0718241408467293,1.0,0.666666666666667,2.33999991416931,0.188051909208298,0.46094810962677,0.119859524071217,7.15088891983032,8.0,4.32544469833374,0.0,0.13075464963913,-0.0240960605442524,2.96700000762939,7.11111116409302,9.33209228515625,344.869842529297,-0.0829672291874886,-0.299200713634491,-0.0320906601846218,3.30192732810974,1.61833775043488,7.0,0.0,-0.00358918169513345,292.993408203125
InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0,34.9688529968262,2.0,79.9530487060547,0.0,2.0,19.6655349731445,0.226982742547989,183.525995254517,0.0,-14.3421201705933,0.0,386.810821533203,42.907,0.356647908687592,127.0,4.0,0.72,4.58389043807983,11.8900003433228,137.495346069336,6.50887573964497,1.41421353816986,1.11039996147156,0.632312536239624,12.1470251083374,9.82528972625732,2.0,462.749389648438,4.59183673469388,171.457672119141,1.23298811912537,52.6,-237.140853881836,12.0,0.0,0.0545944683253765,3.0,0.545454545454545,1.67999994754791,0.136541649699211,0.394148319959641,0.64945262670517,7.75845050811768,8.0,4.04006433486938,2.38110160827637,0.367687463760376,-0.289221823215485,1.38699996471405,6.50887584686279,14.9442892074585,294.85595703125,-0.50854367017746,-0.314936846494675,-0.0827962681651115,2.0800838470459,1.34341764450073,4.59183692932129,0.0,-0.155701458454132,123.398277282715
InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,0.0,34.9739570617676,0.0,,0.0,0.0,0.0,,170.401995658875,0.0,,0.0,,36.5878,,-2064771072.0,3.0,2.1275,1.43799734115601,11.9985437393188,,1.75,0.0,3.64400005340576,,,,0.0,1027.05688476562,2.22222222222222,,13.278736114502,20.23,,8.0,0.0,,0.0,0.142857142857143,1.35000002384186,,,0.426843076944351,14.1977872848511,3.0,6.34889364242554,0.0,,-0.146236464381218,3.96099996566772,6.25,26.3746089935303,,,-0.411101400852203,-0.164087653160095,0.0,4.16231918334961,9.67901229858398,0.0,0.096902571618557,
InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,0.0,34.9688529968262,0.0,170.278533935547,12.0,0.0,24.8255977630615,0.308893978595734,241.588994026184,0.0,-16.5753898620605,0.0,540.575378417969,66.79,0.297151237726212,255.0,0.0,4.5637,3.73596048355103,11.9989995956421,131.785125732422,6.25,0.5,0.543600022792816,0.436282634735107,11.2430992126465,8.20223426818848,,911.908203125,3.72889417360285,309.820861816406,0.295500963926315,55.05,-308.438049316406,3.0,,0.0956324636936188,16.0,0.166666666666667,2.23000001907349,0.174832537770271,0.29310068488121,0.209698066115379,9.424654006958,9.0,5.21266746520996,2.10257887840271,0.563717365264893,-0.0465331822633743,4.66699981689453,6.25,21.8890380859375,239.782318115234,-0.561201333999634,-0.358113497495651,-0.0668845921754837,11.7915306091309,2.35537528991699,3.72889423370361,4.0,-0.0452144332230091,-70.0385437011719
InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,0.0,15.9949159622192,1.0,24.4195289611816,1.0,0.0,3.33209204673767,0.559560000896454,88.0649976730347,1.0,-4.45718669891357,2.0,288.586395263672,31.1118,0.326328068971634,45.0,1.0,1.3334,4.82330513000488,11.789999961853,85.9513854980469,4.16666666666667,0.0,-0.327899992465973,0.77875030040741,6.59620237350464,5.0687689781189,0.0,262.653900146484,3.84,73.5038299560547,0.107518412172794,20.23,-51.0245170593262,7.0,0.0,0.092073954641819,2.0,0.5,2.00999999046326,0.139488637447357,0.387295693159103,0.0797122344374657,4.7232346534729,5.0,2.61513566970825,0.0,0.221249669790268,-0.0302930995821953,1.56900000572205,4.16666650772095,6.33209180831909,258.717346191406,-0.153585985302925,-0.388447284698486,-0.00931228045374155,2.38110160827637,0.856517195701599,3.83999991416931,0.0,-0.000220820147660561,185.213531494141
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InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.0,34.9701538085938,1.0,65.3906478881836,0.0,1.0,0.0,0.385570347309113,124.933997154236,0.0,-13.2138986587524,0.0,206.175888061523,25.8495,0.215036153793335,24.0,2.0,1.3254,4.87499284744263,11.998706817627,27.9979591369629,2.22222222222222,0.0,1.12339997291565,0.299800604581833,3.46872210502625,2.15077495574951,0.0,243.511444091797,3.0,213.977783203125,1.26202750205994,44.08,-191.779220581055,6.0,0.0,0.13002473115921,3.0,0.2,1.24000000953674,0.249927058815956,0.222222238779068,0.221600770950317,4.29235076904297,3.0,2.07158923149109,1.0,0.70019942522049,-0.0728827565908432,0.976999998092651,2.22222232818604,9.40175247192383,91.6177139282227,-0.627559065818787,-0.345596790313721,-0.110800169408321,0.0,0.620096862316132,3.0,0.0,0.0728825405240059,-122.360076904297
InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,1.0,15.9974184036255,0.0,12.6476411819458,0.0,0.0,3.0,0.490729004144669,102.071997642517,0.0,-3.2346408367157,0.0,277.015014648438,31.2876,0.135567858815193,54.0,2.0,0.9262,5.56118726730347,11.9968357086182,81.2533340454102,2.52,0.0,-0.549499988555908,0.86530876159668,5.12260627746582,2.63348317146301,1.0,346.684783935547,1.8,41.2738037109375,0.301950246095657,25.84,-31.3021926879883,0.0,0.0,0.146219983696938,0.0,0.0,1.89999997615814,0.339689552783966,0.499173909425735,0.237268537282944,5.47716236114502,4.0,3.14970850944519,0.5,0.134691268205643,-0.104425899684429,0.34400001168251,2.51999998092651,8.99655437469482,265.158874511719,-0.102150313556194,-0.393833637237549,-0.124974563717842,2.30940103530884,1.32820570468903,1.79999995231628,0.0,0.101698681712151,223.885055541992
InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,0.0,14.0091009140015,0.0,26.2862796783447,0.0,0.0,9.49855613708496,0.487777382135391,110.094997406006,0.0,-2.89018440246582,4.0,365.455200195312,43.1731,0.182686522603035,52.0,1.0,1.4431,6.17645645141602,11.9934787750244,117.893531799316,2.31952662721893,0.0,1.72160005569458,0.817684054374695,6.55675840377808,3.78269457817078,0.0,493.097991943359,8.0,69.2272186279297,2.96390652656555,27.64,-46.1693801879883,9.0,0.0,0.203888431191444,0.0,0.25,2.23000001907349,0.21919621527195,0.494114696979523,0.0251940470188856,7.28445720672607,4.0,3.49578189849854,0.0,0.182315945625305,-0.00602218974381685,2.77500009536743,2.31952667236328,8.16618537902832,310.482940673828,-0.121591106057167,-0.358125895261765,-0.00643761642277241,0.0,0.985945522785187,8.0,0.0,-0.000122557787108235,241.255722045898
InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,0.0,15.9987030029297,1.0,47.5913352966309,5.0,0.0,10.9925518035889,0.326055943965912,144.08499622345,1.0,-11.4610109329224,0.0,245.021255493164,40.0463,0.183726444840431,101.0,1.0,1.2133,3.87849545478821,11.9962921142578,82.4333190917969,4.13265306122449,0.516397774219513,-0.0463000014424324,0.633982241153717,7.55730628967285,4.3704047203064,,477.889282226562,2.21453287197232,131.98210144043,0.00214368989691138,46.53,-144.90657043457,2.0,,0.0111883394420147,10.0,0.181818181818182,2.00999999046326,0.41050973534584,0.105262592434883,0.351640582084656,6.07311105728149,6.0,3.09839057922363,1.65096366405487,0.366017788648605,-0.154692515730858,0.58899998664856,4.13265323638916,12.3283681869507,228.607223510742,-0.401860386133194,-0.382980108261108,-0.0545608550310135,7.06555128097534,1.33986151218414,2.21453285217285,3.0,0.0967643857002258,96.625114440918
InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,0.0,34.9688529968262,0.0,66.7619247436523,5.0,0.0,14.2243795394897,0.398723244667053,161.546996116638,1.0,-9.70153713226318,0.0,308.512847900391,46.9698,0.211627468466759,101.0,2.0,2.8662,4.17734622955322,11.9962921142578,78.5643615722656,4.13265306122449,0.0,1.62119996547699,0.540606677532196,7.75237989425659,4.77161550521851,,610.031677246094,2.21453287197232,175.128479003906,2.62828946113586,32.59,-153.929626464844,3.0,,0.0232419706881046,9.0,0.0909090909090909,2.00999999046326,0.361254721879959,0.279105126857758,0.173288702964783,6.837721824646,6.0,3.55096817016602,2.38110160827637,0.459393322467804,-0.121180921792984,1.21899998188019,4.13265323638916,13.6161994934082,206.08837890625,-0.403784930706024,-0.374627113342285,0.0598193369805813,5.55315780639648,1.84538280963898,2.21453285217285,3.0,-0.042984988540411,30.9599056243896
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,12.1500968933105,0.0,23.0393486022949,3.0,0.0,4.0,0.134284555912018,108.098997116089,0.0,-1.15753555297852,0.0,334.827270507812,40.653,0.245478689670563,67.0,0.0,2.6118,6.00395488739014,11.8500003814697,89.0699615478516,2.72222222222222,0.0,2.74259996414185,0.794492125511169,7.49358177185059,4.9505467414856,,487.7451171875,1.70414201183432,68.8096466064453,7.52185487747192,0.0,-30.0137348175049,0.0,,0.0299555603414774,6.0,0.0,2.45000004768372,0.309406191110611,0.285712242126465,0.00474509876221418,6.23205089569092,5.0,3.23803377151489,1.65096366405487,0.205507889389992,-0.000931941729504615,3.25799989700317,2.72222232818604,9.0,266.017639160156,-0.0896394550800323,-0.201537132263184,-0.00120459171012044,5.85380077362061,1.66241073608398,1.70414197444916,3.0,-0.00050750479567796,197.207977294922
InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.0,15.9959182739258,2.0,48.9499626159668,1.0,1.0,5.33209180831909,0.385390371084213,116.074996948242,1.0,-7.63930749893188,2.0,372.038330078125,35.994,0.35843300819397,74.0,2.0,1.3716,4.12049531936646,11.8900003433228,133.115478515625,4.83950617283951,0.5,1.09420001506805,0.731140851974487,9.048828125,7.34080743789673,1.0,322.956390380859,5.87755102040816,114.719863891602,1.1972736120224,26.3,-92.8715438842773,9.0,0.0,0.0572322569787502,5.0,0.5,2.00999999046326,0.131523743271828,0.37943434715271,0.272491365671158,5.88541078567505,6.0,2.95679569244385,0.333333343267441,0.268859177827835,-0.18455383181572,1.61099994182587,4.83950614929199,8.99627590179443,311.971405029297,-0.217655137181282,-0.312032699584961,0.077339380979538,2.37841415405273,0.725592255592346,5.87755107879639,0.0,-0.0248608682304621,197.251541137695
InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.0,16.0060253143311,1.0,37.9661521911621,0.0,1.0,6.66418409347534,0.377485722303391,128.085996627808,0.0,-7.11390018463135,4.0,400.437286376953,40.775,0.425997287034988,111.0,2.0,2.1298,3.6886293888092,11.9886302947998,170.447647094727,7.11111111111111,0.5,-1.17030000686646,0.817832827568054,13.1674776077271,11.8682384490967,1.0,359.117279052734,9.14285714285714,83.1636123657227,1.36960208415985,26.3,-69.5787506103516,10.0,0.0,0.0320355407893658,3.0,0.666666666666667,2.11999988555908,0.0666347518563271,0.53840833902359,0.270854264497757,6.8520302772522,8.0,3.90403032302856,0.0,0.182167172431946,-0.165358111262321,2.72900009155273,7.11111116409302,9.99627590179443,373.359985351562,-0.152409970760345,-0.339882403612137,0.0505840219557285,1.34123075008392,1.30321621894836,9.14285755157471,0.0,-0.0157026406377554,290.196380615234
InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,0.0,16.0169982910156,0.0,85.8980941772461,6.0,0.0,12.9891061782837,0.203294321894646,164.075996398926,0.0,-9.13588619232178,0.0,362.174957275391,44.086,0.294777512550354,126.0,0.0,2.5494,3.50452566146851,11.9989995956421,45.2726097106934,4.296875,0.0,-0.0931999981403351,0.345142692327499,6.67088174819946,4.8455286026001,,423.609893798828,2.77777777777778,237.172927856445,0.00868623983114958,91.64,-147.831756591797,3.0,,1.31214585508133e-06,12.0,0.166666666666667,1.46000003814697,0.273628681898117,0.148022904992104,0.114684239029884,5.83682155609131,7.0,2.99887752532959,0.333333343267441,0.654857337474823,0.00378092029131949,2.5699999332428,4.296875,14.5462341308594,125.002044677734,-0.408177733421326,-0.275414317846298,-0.0181348770856857,5.65685415267944,1.27134621143341,2.77777767181396,2.0,0.00140373723115772,-112.170883178711
InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.0,78.91943359375,0.0,51.9757652282715,0.0,0.0,44.2580909729004,0.464115828275681,195.840997695923,0.0,-7.40657234191895,0.0,322.348968505859,32.205,0.234969347715378,24.0,0.0,2.1663,6.47030687332153,11.9988794326782,51.9330940246582,4.0,0.0,1.51279997825623,0.499794661998749,3.50309109687805,2.2651891708374,0.0,292.561614990234,4.0,161.240676879883,2.28856372833252,0.0,-49.7528686523438,5.0,0.0,0.123527929186821,0.0,0.5,1.57000005245209,0.229846268892288,0.545347273349762,0.0603084452450275,6.04924249649048,4.0,3.77746033668518,0.0,0.500205338001251,-0.0199051816016436,2.7739999294281,4.0,15.3053512573242,161.108306884766,-0.154344737529755,-0.195917189121246,0.00153926759958267,0.0,1.38873016834259,4.0,0.0,-0.0289087221026421,-0.132372319698334
InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,1.0,15.9949169158936,2.0,35.2859382629395,3.0,1.0,5.8303689956665,0.470096230506897,114.082997322083,0.0,-7.00313997268677,0.0,246.903366088867,34.2415,0.259998023509979,69.0,2.0,1.2842,4.41499614715576,11.8500003814697,67.8794479370117,3.2396694214876,0.0,-0.73089998960495,0.657967269420624,6.03066730499268,4.10083770751953,0.0,382.354583740234,2.0,109.858757019043,0.534214794635773,29.96,-68.7058563232422,3.0,0.0,0.0287348572164774,8.0,0.111111111111111,2.00999999046326,0.291267782449722,0.145694270730019,0.203130811452866,5.16486310958862,5.0,2.71453881263733,1.0,0.342032730579376,-0.0719456821680069,-0.24600000679493,3.23966932296753,9.66446208953857,211.334930419922,-0.213907852768898,-0.294051349163055,-0.0165916122496128,4.29827976226807,1.08684682846069,2.0,1.0,0.0193646661937237,101.476181030273
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,1.0,15.9974174499512,1.0,12.4938106536865,1.0,0.0,0.0,0.838823616504669,64.0429983139038,2.0,-2.98101687431335,0.0,245.597381591797,18.708,0.142797142267227,20.0,1.0,1.2796,5.1578631401062,11.9969358444214,62.6083641052246,1.44,0.0,-0.483700007200241,0.833642482757568,3.14102029800415,1.64504504203796,1.0,156.441818237305,0.64,45.589900970459,0.233965694904327,13.14,-19.1880855560303,0.0,0.0,0.0915016606450081,3.0,0.0,1.78999996185303,0.384768813848495,0.363595128059387,0.147537589073181,2.97716236114502,2.0,1.76595902442932,0.0,0.16635750234127,-0.0772636160254478,0.757000029087067,1.44000005722046,5.66418409347534,228.457855224609,-0.0700173079967499,-0.376168370246887,0.0034948168322444,0.0,0.594819009304047,0.639999985694885,0.0,0.0,182.867965698242
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InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,19.0020351409912,0.0,90.7214050292969,5.0,0.0,21.9109992980957,0.274702072143555,174.075994491577,0.0,-14.7120332717896,0.0,331.050048828125,35.8144,0.233451247215271,98.0,1.0,2.4267,3.47840285301208,11.9974966049194,73.9778518676758,3.39506172839506,0.0,1.01900005340576,0.449169307947159,6.60678768157959,4.25874662399292,,425.601318359375,2.49307479224377,223.544479370117,1.03836095333099,26.02,-246.108169555664,3.0,,0.0213785860687494,7.0,0.0833333333333333,1.67999994754791,0.334019750356674,0.129190504550934,0.348640501499176,5.82125902175903,5.0,3.03263783454895,1.65096366405487,0.550830662250519,-0.179146513342857,1.32000005245209,3.3950617313385,14.4933252334595,182.287078857422,-0.6064293384552,-0.302478641271591,0.0890256240963936,5.85380077362061,1.29581725597382,2.49307489395142,3.0,-0.13411046564579,-41.2573890686035
InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,0.0,16.0008010864258,0.0,106.344146728516,5.0,0.0,31.2266788482666,0.328552484512329,228.11899471283,0.0,-15.334831237793,1.0,448.956237792969,64.4568,0.227333381772041,189.0,0.0,3.7685,4.39896202087402,11.9961633682251,123.883323669434,6.25,0.0,-4.31040000915527,0.538091003894806,10.3680601119995,6.59869480133057,,1141.31848144531,3.48444444444444,221.63330078125,18.5795478820801,111.87,-241.349472045898,4.0,,0.0863917246460915,13.0,0.235294117647059,1.78999996185303,0.277163773775101,0.255085617303848,0.182835400104523,14.8610677719116,7.0,9.37305450439453,5.45069169998169,0.461909025907516,0.00676719145849347,4.0939998626709,6.25,19.8783264160156,258.186950683594,-0.502999782562256,-0.410298824310303,-0.0217955131083727,7.58543252944946,4.4690318107605,3.48444437980652,4.0,-0.0448708906769753,36.5536499023438
InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,1.0,34.9688529968262,1.0,,0.0,1.0,9.66474056243896,,148.123996734619,0.0,,0.0,,45.0881,,230196192.0,2.0,0.9952,2.72999739646912,11.9944229125977,,4.296875,0.0,-0.642799973487854,,,,,669.868774414062,2.49307479224377,,0.413191825151443,24.39,,0.0,0.0,,6.0,0.153846153846154,2.23000001907349,,,0.149913445115089,8.18002986907959,7.0,4.26117849349976,0.5,,-0.0812104940414429,3.64199995994568,5.671875,13.664740562439,,,-0.301382839679718,-0.00811877008527517,7.00166988372803,1.95791816711426,3.32409977912903,1.0,0.0126525918021798,
InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,0.0,14.0092763900757,0.0,10.6691837310791,0.0,0.0,0.0,0.5,52.0359992980957,0.0,-3.50786733627319,0.0,199.237609863281,19.7782,0.148615390062332,14.0,2.0,-2.5298,4.39873313903809,11.9938325881958,48.4389953613281,3.0,0.0,-1.47660005092621,0.819497346878052,3.03217625617981,1.61156284809113,0.0,99.7112579345703,4.0,43.8841209411621,2.18034744262695,55.28,-28.8568782806396,4.0,0.0,0.182044491171837,0.0,0.333333333333333,1.46000003814697,0.286468327045441,0.322810709476471,0.0673389583826065,2.56891417503357,3.0,1.31649661064148,0.0,0.180502668023109,-0.0168347395956516,-1.34200000762939,3.0,3.33237051963806,199.237609863281,-0.118693128228188,-0.361754268407822,-0.0336694791913033,0.0,0.16666667163372,4.0,0.0,0.0168347395956516,155.353485107422
InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,0.0,34.9720077514648,0.0,195.590866088867,10.0,0.0,61.7035903930664,0.235388368368149,353.974990844727,0.0,-30.5723571777344,0.0,471.702911376953,88.3816,0.228439196944237,330.0,0.0,6.0373,5.84320592880249,11.9985160827637,114.138832092285,6.24567474048443,0.0,3.67840003967285,0.368511110544205,11.8882808685303,7.58375930786133,0.0,1764.46069335938,3.34710743801653,351.44482421875,13.5306262969971,40.46,-531.908203125,3.0,0.0,0.116958893835545,7.0,0.0909090909090909,2.45000004768372,0.245122179389,0.508551359176636,0.24576410651207,14.2394018173218,10.0,7.52440166473389,8.66441917419434,0.631488919258118,-0.0381821095943451,4.97800016403198,6.24567461013794,30.471134185791,205.088836669922,-0.95575213432312,-0.357257932424545,-0.145644918084145,11.9187173843384,4.62962627410889,3.34710741043091,8.0,0.0521703064441681,-146.355987548828
InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,1.0,78.9185180664062,0.0,40.0230522155762,0.0,0.0,0.0,0.486536622047424,160.014999389648,0.0,-5.14554977416992,0.0,292.654113769531,32.019,0.134779632091522,29.0,0.0,2.5106,7.366943359375,11.9988651275635,45.6233787536621,1.63265306122449,0.0,1.16419994831085,0.532694458961487,3.79201221466064,1.94545209407806,0.0,467.877197265625,0.979591836734694,136.758895874023,1.35536158084869,28.24,-44.8801116943359,0.0,0.0,0.18053874373436,0.0,0.0,1.67999994754791,0.306421756744385,0.377925962209702,0.0575945116579533,5.88737630844116,3.0,4.18244075775146,0.0,0.467305570840836,-0.0193895921111107,2.30599999427795,1.63265311717987,14.9922456741333,155.895217895508,-0.153355479240417,-0.188665255904198,-0.0199024472385645,2.38110160827637,3.24672412872314,0.979591846466064,0.0,0.0104947844520211,19.136323928833
InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.0,34.9688529968262,0.0,85.9960556030273,4.0,0.0,14.8443031311035,0.421857237815857,145.547996520996,0.0,-11.0096549987793,0.0,369.730987548828,40.904,0.176245734095573,74.0,1.0,2.52008,4.49892520904541,11.9530277252197,93.6151809692383,3.40828402366864,0.0,2.0576000213623,0.521210014820099,6.09766435623169,3.4654712677002,,551.184143066406,1.75,202.91389465332,4.233717918396,23.79,-123.214866638184,1.0,,0.0160961095243692,8.0,0.0,2.11999988555908,0.415576249361038,0.124999493360519,0.125796630978584,6.31315803527832,5.0,3.28457045555115,2.38110160827637,0.478789955377579,-0.0284726526588202,1.63699996471405,3.40828394889832,12.1179227828979,220.891754150391,-0.290734350681305,-0.422630935907364,-0.0203841160982847,6.4474196434021,1.64871752262115,1.75,3.0,-0.0315805450081825,17.9778614044189
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,34.9710578918457,2.0,81.8421478271484,0.0,1.0,0.0,0.384534329175949,130.380996704102,1.0,-9.6534824371338,0.0,350.703155517578,25.642,0.203877523541451,19.0,0.0,2.5017,5.76899528503418,11.998706817627,41.1505508422852,2.25,0.0,1.74279999732971,0.334577172994614,2.75971102714539,1.67009437084198,0.0,250.480194091797,4.0,233.365875244141,3.03735184669495,0.0,-82.1037673950195,5.0,0.0,3.68428274000188e-11,2.0,0.0,1.35000002384186,0.394829958677292,0.63720977306366,0.0976628810167313,4.47903060913086,3.0,2.07722210884094,0.0,0.665422797203064,-0.0319355763494968,2.64199995994568,2.25,9.85521221160889,117.337272644043,-0.234111845493317,-0.144798561930656,-0.0436616763472557,1.0,0.742307484149933,4.0,0.0,0.0267658121883869,-116.028602600098
InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,0.0,15.995922088623,0.0,48.3031311035156,5.0,1.0,18.8269233703613,0.249498307704926,192.132995605469,0.0,-7.46079683303833,0.0,399.1396484375,62.1218,0.335547208786011,201.0,3.0,1.9836,4.6828875541687,11.9934062957764,181.045837402344,5.915,0.5,1.40919995307922,0.78939026594162,13.7575225830078,10.7409057617188,,802.583129882812,3.8109640831758,100.861839294434,1.98584461212158,45.06,-131.553161621094,5.0,,0.0785718932747841,11.0,0.2,2.23000001907349,0.140698492527008,0.333369135856628,0.361402928829193,9.4819402694702,9.0,4.65874338150024,2.40685200691223,0.210609763860703,-0.313795208930969,1.86500000953674,5.91499996185303,16.8272018432617,378.042083740234,-0.274696379899979,-0.32553631067276,0.216979131102562,6.4474196434021,2.05048894882202,3.81096410751343,3.0,-0.09962410479784,277.180236816406
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%2C1-2H3,1.0,34.971061706543,2.0,144.434844970703,3.0,0.0,60.8240852355957,0.203916251659393,339.502995491028,0.0,-16.1882629394531,0.0,558.265380859375,77.658,0.0859455466270447,247.0,3.0,5.3687,5.01833963394165,11.9985370635986,192.49169921875,6.9632,0.0,3.70840001106262,0.571316540241241,11.4761447906494,5.14047956466675,3.0,1099.60949707031,4.56599286563615,248.830932617188,13.7522306442261,82.48,-376.348663330078,9.0,0.0,0.124630577862263,11.0,0.333333333333333,1.46000003814697,0.427442014217377,0.443756103515625,0.571382164955139,13.6315879821777,9.0,8.70742702484131,3.30192732810974,0.428683489561081,-0.443670034408569,4.17500019073486,6.96320009231567,38.3745613098145,331.622802734375,-0.648369789123535,-0.309416651725769,0.329808801412582,3.48040437698364,4.97243309020996,4.56599283218384,4.0,-0.25175353884697,82.7918701171875
InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0,15.9949178695679,0.0,59.364185333252,6.0,1.0,8.8303689956665,0.359585016965866,138.104996681213,0.0,-10.6514377593994,1.0,324.719757080078,45.4759,0.322076588869095,113.0,2.0,1.8615,4.7842755317688,11.8500003814697,102.671318054199,4.13265306122449,0.0,-0.166600003838539,0.633634686470032,8.82435703277588,6.73094415664673,,552.240356445312,2.5,147.475341796875,0.0277555603533983,43.09,-124.078125,4.0,,0.0641861781477928,9.0,0.181818181818182,2.23000001907349,0.17304502427578,0.404513984918594,0.137390077114105,6.50210618972778,7.0,3.62482666969299,1.31037068367004,0.366365283727646,-0.0364430397748947,0.372000008821487,4.13265323638916,11.4982776641846,255.061004638672,-0.308240801095963,-0.302669763565063,-0.0264582820236683,8.42163562774658,1.55377316474915,2.5,2.0,0.00258159916847944,107.585655212402
InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.0,15.9979419708252,0.0,22.9653606414795,0.0,0.0,0.0,0.731956720352173,64.0429983139038,0.0,-5.77349519729614,2.0,256.758941650391,21.9238,0.107856839895248,19.0,1.0,0.6347,3.94567322731018,11.9964618682861,82.134521484375,2.25,0.0,0.124200001358986,0.7814901471138,3.85386657714844,1.83884334564209,0.0,145.791488647461,4.0,70.8389511108398,0.0154256401583552,20.23,-38.2712821960449,5.0,0.0,0.164904460310936,0.0,0.25,1.78999996185303,0.357953071594238,0.442305773496628,0.0831938609480858,3.73167061805725,3.0,1.8791766166687,0.0,0.2185098528862,-0.0340047217905521,0.578999996185303,2.25,4.33209180831909,253.352172851562,-0.11805160343647,-0.421345174312592,-0.00635155150666833,1.0,0.365148365497589,4.0,0.0,-0.00124065729323775,182.513214111328
InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.0,31.973072052002,0.0,62.9058456420898,0.0,0.0,9.33957004547119,0.287921130657196,160.22200012207,0.0,-7.30492067337036,2.0,486.599578857422,55.232,0.402404218912125,122.0,0.0,3.2728,5.6069598197937,11.8900003433228,173.873306274414,9.0,0.0,0.754199981689453,0.734326899051666,13.2226324081421,11.5020017623901,0.0,698.294372558594,9.14285714285714,129.276412963867,0.568817615509033,50.6,-72.0932846069336,10.0,0.0,0.0426643118262291,0.0,0.777777777777778,2.11999988555908,0.0874634012579918,0.356668919324875,0.0553007423877716,8.69213008880615,9.0,6.37831497192383,0.0,0.265673071146011,-0.0291747413575649,3.71399998664856,9.0,15.6791410446167,357.323181152344,-0.148157298564911,-0.166103914380074,-0.0144477123394608,0.0,3.70679569244385,9.14285755157471,0.0,0.0287320986390114,228.046768188477
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InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.0,14.0090990066528,0.0,20.2337913513184,0.0,0.0,2.16618514060974,0.59903472661972,74.0619983673096,0.0,-3.30658936500549,3.0,335.3193359375,29.4141,0.316469609737396,38.0,1.0,0.4185,4.67864179611206,11.993597984314,107.696701049805,5.0,0.0,-1.55099999904633,0.841837644577026,6.00088024139404,4.53242158889771,0.0,210.80305480957,5.33333333333333,56.5705261230469,2.40560102462769,27.64,-31.1619071960449,6.0,0.0,0.0984782353043556,0.0,0.6,1.89999997615814,0.146228939294815,0.354066967964172,0.0296331718564034,4.40577745437622,5.0,2.61535501480103,0.0,0.158162385225296,-0.0120891109108925,1.35300004482269,5.0,5.16618537902832,301.103210449219,-0.0871238335967064,-0.363880604505539,-0.00252518872730434,0.0,0.807677507400513,5.33333349227905,0.0,-0.000196016000700183,244.532669067383
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InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,0.0,15.9949169158936,0.0,47.6949081420898,5.0,0.0,6.33209180831909,0.49431374669075,124.097996711731,0.0,-6.75949716567993,1.0,335.776031494141,42.1018,0.34477424621582,102.0,0.0,2.3447,4.73172187805176,11.8500003814697,120.71964263916,4.0,0.0,0.470400005578995,0.716800570487976,8.73444652557373,6.92669820785522,,485.912841796875,2.6508875739645,116.220359802246,0.221276164054871,20.23,-84.7350997924805,3.0,,0.0519233606755733,7.0,0.2,2.33999991416931,0.155044302344322,0.35080361366272,0.0561559088528156,6.17082834243774,7.0,3.6056342124939,0.333333343267441,0.283199459314346,-0.0182655863463879,2.37100005149841,4.0,10.3320922851562,294.163055419922,-0.206477880477905,-0.360424399375916,-0.011628333479166,7.00378656387329,1.47501540184021,2.65088748931885,2.0,-0.000778950634412467,177.94270324707
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InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,0.0,34.9701538085938,1.0,114.026565551758,6.0,1.0,18.1761169433594,0.359549582004547,209.010994911194,0.0,-16.1269721984863,1.0,456.821411132812,56.4768,0.35074707865715,155.0,2.0,3.9914,5.09210109710693,11.9985370635986,143.111938476562,5.0242214532872,0.0,1.6985000371933,0.556555867195129,10.34983253479,8.29017543792725,,780.319885253906,3.32409972299169,224.865325927734,2.88490223884583,32.59,-217.63427734375,5.0,0.0,0.0458736903965473,9.0,0.153846153846154,2.00999999046326,0.153130203485489,0.231047719717026,0.186987280845642,8.60137176513672,8.0,4.60340785980225,2.40685200691223,0.443444132804871,-0.0831747055053711,2.10400009155273,5.02422142028809,17.5679378509521,282.222961425781,-0.429184228181839,-0.348026484251022,-0.00109663745388389,7.57937431335449,2.21659779548645,3.32409977912903,3.0,-0.022501839324832,57.3576278686523
InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.0,15.9979429244995,0.0,13.0421209335327,0.0,0.0,4.33209180831909,0.561690390110016,100.0759973526,0.0,-3.97565889358521,5.0,309.077575683594,35.8448,0.395228803157806,74.0,1.0,1.9491,3.92593622207642,11.996319770813,118.135780334473,7.0,0.0,-1.83739995956421,0.900576829910278,9.67747688293457,8.32558250427246,0.0,301.117340087891,7.2,36.0095634460449,3.37603878974915,20.23,-25.368408203125,8.0,0.0,0.0533597990870476,0.0,0.714285714285714,2.11999988555908,0.0863351225852966,0.524305582046509,0.0834003686904907,5.68985414505005,7.0,3.52333450317383,0.0,0.0994231551885605,-0.0336307436227798,2.55800008773804,7.0,7.33209180831909,326.175323486328,-0.0700426995754242,-0.421717911958694,-0.00744553282856941,0.0,1.26166725158691,7.19999980926514,0.0,-0.000603174732532352,290.165771484375
InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.0,16.0060253143311,0.0,137.52685546875,7.0,3.0,17.3246440887451,0.342278242111206,164.118995666504,1.0,-17.1486873626709,0.0,525.804138183594,48.86,0.156734764575958,126.0,2.0,2.0119,5.09952116012573,11.9885530471802,228.330551147461,3.63,0.0,1.29209995269775,0.624097108840942,14.9866533279419,8.12745666503906,,786.099060058594,1.64609053497942,227.369171142578,1.66952240467072,34.14,-191.829040527344,0.0,0.0,0.13773013651371,12.0,0.0,2.45000004768372,0.319956839084625,0.38832825422287,0.247973918914795,7.20324802398682,6.0,4.06294870376587,6.08364343643188,0.375902891159058,-0.0791632160544395,0.672999978065491,3.63000011444092,14.6641836166382,377.492309570312,-0.31714540719986,-0.367689698934555,-0.00159189652185887,10.5838384628296,2.142906665802,1.64609050750732,2.0,-0.00467070564627647,150.123138427734
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InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,34.9710578918457,0.0,47.0137748718262,0.0,0.0,0.0,0.333333343267441,118.369997024536,0.0,-5.6478099822998,0.0,228.677963256836,21.347,0.0434786640107632,9.0,0.0,1.9864,5.93843698501587,11.9994735717773,5.4525785446167,1.33333333333333,0.0,1.6172000169754,0.103925243020058,2.06958723068237,0.80983954668045,0.0,177.885971069336,0.0,205.250717163086,2.6153359413147,0.0,-73.9708938598633,3.0,0.0,0.217414334416389,0.0,0.0,1.24000000953674,0.391280770301819,0.38537535071373,0.146240457892418,3.97903060913086,2.0,1.96396100521088,0.0,0.896074771881104,-0.109680347144604,2.07399988174438,1.33333337306976,8.85521221160889,23.8046321868896,-0.322938948869705,-0.14991594851017,0.0365601144731045,0.0,0.0,,0.0,0.0,-181.446090698242
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InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,0.0,31.9728298187256,1.0,,0.0,1.0,12.9928302764893,,154.103996276855,0.0,,0.0,,46.8109,,1935228928.0,6.0,1.4455,4.58201932907104,11.9989995956421,,4.88888888888889,5.98139536123199e-07,-0.927500009536743,,,,,744.509521484375,3.11418685121107,,0.860256254673004,52.32,,5.0,,,10.0,0.25,1.78999996185303,,,0.50348836183548,10.0411748886108,7.0,5.72695827484131,1.65096366405487,,-0.267260909080505,,8.16326522827148,26.501443862915,,,-0.323054611682892,0.0627587363123894,7.27411651611328,1.39776146411896,10.8512115478516,2.0,-0.0235917773097754,
InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,0.0,15.9979305267334,2.0,101.821151733398,4.0,2.0,26.9851036071777,0.190817102789879,256.171993255615,0.0,-18.8527507781982,4.0,502.801879882812,76.823,0.352465063333511,400.0,4.0,3.6004,4.77099704742432,11.8900003433228,274.514129638672,10.6875,1.15470051765442,-0.196199998259544,0.729440331459045,22.0387954711914,17.7034721374512,2.0,982.750549316406,7.02551020408163,165.978012084961,0.0384944416582584,52.6,-271.200805664062,7.0,0.0,0.0796099454164505,12.0,0.5,2.77999997138977,0.117103308439255,0.386944770812988,0.543883979320526,12.1850347518921,14.0,7.12942743301392,2.94168281555176,0.270559668540955,-0.370086222887039,3.43499994277954,10.6875,21.9925518035889,447.483703613281,-0.442082673311234,-0.312786787748337,0.168585374951363,11.9879331588745,2.79607033729553,7.02551031112671,2.0,-0.0214339457452297,281.505706787109
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,1.0,14.0082683563232,0.0,9.65576362609863,0.0,0.0,0.0,0.471505552530289,76.0579986572266,0.0,-2.4785430431366,0.0,265.553253173828,23.3247,0.230546772480011,29.0,2.0,0.7181,5.49149465560913,11.9946517944336,76.2122116088867,1.63265306122449,0.0,-0.344300001859665,0.887551069259644,4.40127944946289,2.82002735137939,0.0,240.728927612305,0.979591836734694,32.9511833190918,0.118542492389679,28.68,-21.0055065155029,0.0,0.0,0.121291793882847,0.0,0.0,1.67999994754791,0.23797918856144,0.368219345808029,0.126900359988213,3.99156379699707,3.0,2.36180734634399,0.0,0.112448953092098,-0.0846203714609146,-0.174999997019768,1.63265311717987,6.66474103927612,260.081207275391,-0.0716832280158997,-0.330045133829117,0.0128357857465744,1.0,1.02604758739471,0.979591846466064,0.0,0.00833440199494362,227.130020141602
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InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,0.0,15.9979429244995,0.0,30.8310127258301,5.0,0.0,2.33209204673767,0.57377564907074,100.0759973526,0.0,-4.2212610244751,0.0,257.461059570312,32.8438,0.188007444143295,54.0,0.0,1.7006,4.90359830856323,11.996319770813,63.313159942627,2.52,0.0,1.28670001029968,0.672512769699097,5.6256537437439,3.28543782234192,,353.765655517578,1.48760330578512,100.482643127441,1.65559685230255,20.23,-63.067684173584,0.0,,0.0174463987350464,7.0,0.0,2.11999988555908,0.398543655872345,0.124999791383743,0.054429791867733,4.75661468505859,4.0,2.5509569644928,1.0,0.327487200498581,-0.0200992170721292,1.12699997425079,2.51999998092651,8.33209228515625,206.346572875977,-0.205546543002129,-0.386376291513443,-0.00167577096726745,4.29827976226807,1.11545419692993,1.48760330677032,2.0,-0.00554914213716984,105.863929748535
InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,0.0,15.9969263076782,1.0,94.0629348754883,11.0,1.0,23.9253253936768,0.233461573719978,218.146994590759,0.0,-15.6619148254395,0.0,384.735778808594,63.9197,0.391432225704193,272.0,2.0,2.1936,4.92425632476807,11.8500003814697,155.594512939453,6.25,0.70710676908493,0.313499987125397,0.623232007026672,15.6777324676514,13.4082708358765,,899.480651855469,3.72889417360285,188.2548828125,0.0982822477817535,72.55,-289.905670166016,3.0,,0.0562240518629551,17.0,0.166666666666667,2.45000004768372,0.088532991707325,0.227137327194214,0.325040847063065,8.95986270904541,10.0,5.02337169647217,4.13085174560547,0.376767963171005,-0.166677996516228,1.42200005054474,6.25,19.4945526123047,311.402465820312,-0.580209016799927,-0.35959130525589,0.0722829103469849,12.2879676818848,2.19545602798462,3.72889423370361,4.0,-0.142746403813362,123.147567749023
InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.0,31.973072052002,0.0,68.0330963134766,0.0,0.0,9.33957004547119,0.291741669178009,160.22200012207,0.0,-6.7391242980957,0.0,496.489440917969,55.232,0.378336578607559,122.0,0.0,3.2728,6.0181565284729,11.8900003433228,178.468673706055,9.0,0.0,1.33379995822906,0.72400563955307,13.3450183868408,11.1802167892456,0.0,673.006164550781,9.14285714285714,137.028289794922,1.77902245521545,50.6,-75.9329681396484,10.0,0.0,0.0520368739962578,0.0,0.777777777777778,2.11999988555908,0.110181033611298,0.501121520996094,0.0532336235046387,8.69213008880615,9.0,6.37831497192383,0.0,0.27599436044693,-0.0292586721479893,3.71399998664856,9.0,15.6791410446167,359.461151123047,-0.152939736843109,-0.162665963172913,0.00104014680255204,0.0,3.20679569244385,9.14285755157471,0.0,0.00268669822253287,222.432876586914
InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.0,15.9987020492554,2.0,38.1428642272949,0.0,2.0,5.66418409347534,0.361556887626648,120.062996864319,0.0,-9.55250263214111,0.0,254.106811523438,32.8588,0.302790820598602,74.0,3.0,0.0979999999999999,3.77953267097473,11.9963550567627,84.6446914672852,4.83950617283951,0.81649661064148,0.625699996948242,0.68935889005661,7.78151750564575,5.73540210723877,1.0,299.128326416016,4.5,108.851921081543,0.391500502824783,46.53,-118.425231933594,9.0,0.0,0.094519004225731,5.0,0.5,1.78999996185303,0.16842657327652,0.381792634725571,0.372097313404083,5.38503074645996,6.0,2.61670446395874,1.0,0.31064110994339,-0.21013705432415,0.00499999988824129,4.83950614929199,9.32836818695068,241.558624267578,-0.337961375713348,-0.418272167444229,0.0149889225140214,1.3731781244278,0.672905206680298,4.5,0.0,0.0649631768465042,132.70671081543
InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,0.0,78.9193344116211,1.0,104.37718963623,5.0,0.0,77.639533996582,0.398048311471939,275.882995605469,1.0,-15.8061485290527,0.0,337.02294921875,48.8943,0.190970048308372,91.0,1.0,2.7297,4.24302864074707,11.996319770813,71.4753646850586,3.6,0.0,1.35769999027252,0.406450539827347,6.15076971054077,3.6164071559906,,792.606689453125,1.97530864197531,248.903656005859,1.84334933757782,37.3,-224.008407592773,2.0,,3.71296039247682e-07,9.0,0.0909090909090909,1.78999996185303,0.412039548158646,0.330703794956207,0.233535155653954,8.51543426513672,5.0,4.36664581298828,3.53277564048767,0.593549489974976,-0.0624898485839367,2.28399991989136,3.59999990463257,22.9695358276367,170.444137573242,-0.534182906150818,-0.383154273033142,-0.00782478600740433,6.99654006958008,2.2469527721405,1.9753086566925,4.0,-0.0594596602022648,-78.4595184326172
InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,78.9183349609375,0.0,55.388111114502,6.0,0.0,7.81886053085327,0.532572686672211,165.976997375488,0.0,-5.9594988822937,0.0,337.431671142578,38.5544,0.23728321492672,58.0,1.0,2.0313,5.60174703598022,11.8500003814697,73.2960662841797,2.52,0.0,0.65939998626709,0.569581031799316,5.32074499130249,3.45694637298584,,476.743927001953,1.8,154.402374267578,0.434808373451233,26.02,-87.6833419799805,0.0,,0.0016233311034739,7.0,0.0,1.89999997615814,0.348665714263916,0.280079066753387,0.0304300915449858,5.85071229934692,5.0,3.09202289581299,0.333333343267441,0.430418968200684,-0.00926522258669138,1.07700002193451,2.51999998092651,13.8188610076904,204.323394775391,-0.244430005550385,-0.302464962005615,-0.00133987504523247,5.65685415267944,1.39867055416107,1.79999995231628,2.0,-0.000647097884211689,49.9210205078125
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InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0,31.972677230835,1.0,65.6666488647461,0.0,2.0,8.66633987426758,0.326332598924637,152.13399887085,0.0,-9.47314071655273,0.0,312.856719970703,43.6968,0.158962726593018,96.0,2.0,1.2432,4.5205397605896,11.9985122680664,94.6059036254883,5.76,0.5,0.972699999809265,0.590281367301941,8.34930324554443,4.55273866653442,1.0,450.91650390625,5.53086419753086,164.026977539062,0.946145296096802,79.48,-162.914398193359,10.0,0.0,0.0283920206129551,6.0,0.333333333333333,1.46000003814697,0.426324337720871,0.299605965614319,0.279083609580994,6.97463417053223,7.0,3.84184956550598,0.333333343267441,0.409718602895737,-0.215917870402336,1.63300001621246,5.76000022888184,14.0557765960693,236.313583374023,-0.406939536333084,-0.32415696978569,0.0902719870209694,0.0,1.40790450572968,5.53086423873901,0.0,0.0347242802381516,72.2866058349609
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InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,0.0,14.003077507019,0.0,26.4867706298828,5.0,0.0,3.33237051963806,0.494645655155182,98.0839977264404,0.0,-3.07459378242493,0.0,296.968444824219,35.1681,0.264125376939774,60.0,1.0,0.4285,5.08658981323242,11.8500003814697,72.6969146728516,3.11111111111111,0.0,0.469500005245209,0.732952356338501,6.06252098083496,4.15586137771606,,371.371765136719,1.8,84.1024932861328,0.220430254936218,27.64,-55.4460525512695,2.0,,0.0600042417645454,6.0,0.125,2.11999988555908,0.254495233297348,0.285067856311798,0.0343494042754173,4.67120838165283,5.0,2.6724853515625,0.0,0.267047643661499,-0.0175299253314734,0.526000022888184,3.11111116409302,8.16618537902832,230.831924438477,-0.176055863499641,-0.326125860214233,-0.000353250652551651,3.96540641784668,1.07852697372437,1.79999995231628,1.0,0.000638590950984508,146.729431152344
InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.0,15.9949159622192,0.0,22.2586669921875,0.0,0.0,4.0,0.58131068944931,100.0759973526,0.0,-3.80785894393921,4.0,330.145294189453,35.6828,0.208470791578293,43.0,1.0,1.6593,5.21049308776855,11.8900003433228,108.521621704102,3.11111111111111,0.0,0.63510000705719,0.829801082611084,6.1277003288269,3.74582862854004,0.0,355.050231933594,2.8125,61.549991607666,0.403352022171021,20.23,-41.5002136230469,8.0,0.0,0.177841231226921,0.0,0.285714285714286,2.11999988555908,0.210864394903183,0.432852923870087,0.0750840380787849,6.17926454544067,4.0,3.23426651954651,2.38110160827637,0.170198947191238,-0.0243248660117388,1.69400000572205,3.11111116409302,7.33209180831909,300.085571289062,-0.114757001399994,-0.391967982053757,-0.011153245344758,0.0,1.36608517169952,2.8125,0.0,-0.00209324085153639,238.535598754883
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InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,1.0,31.9742794036865,2.0,51.4775657653809,0.0,3.0,30.0001106262207,0.258083432912827,188.166997909546,0.0,-8.54724311828613,0.0,317.916198730469,47.5494,0.260897517204285,119.0,4.0,0.2478,5.14539051055908,11.9970283508301,104.611053466797,4.48148148148148,0.0,0.764599978923798,0.670202970504761,9.14443302154541,6.22915744781494,0.0,871.670166015625,2.08333333333333,130.29638671875,0.584613144397736,72.71,-141.042190551758,2.0,2.0,0.0758935287594795,8.0,0.153846153846154,1.78999996185303,0.242909789085388,0.468889892101288,0.38701993227005,8.55698871612549,6.0,4.66882371902466,1.5,0.329797059297562,-0.213902652263641,-0.247999995946884,4.48148155212402,16.3310813903809,264.784118652344,-0.356996059417725,-0.280368059873581,0.154560446739197,4.30176639556885,2.43959522247314,2.08333325386047,0.0,-0.3128522336483,134.487731933594
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