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

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InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.0,0.0,0.613540649414062,0.117851130664349,0.835406422615051,8.1,0.741922616958618,0.722000002861023,1.59039437770844,0.151374712586403,19.4472770690918,3.40828402366864,11.9963550567627,0.0469124093651772,38.69,0.748512327671051,0.267528623342514,1.99111111111111,0.70412415266037,0.0,145.010559082031,0.039283711463213,0.0,0.324988603591919,11.7190961837769,0.189186230301857,0.050458237528801,0.16666667163372,1.65096366405487,2.0,1.5,0.108646027743816,0.173536017537117,122.962066650391,0.280239075422287,2.0,0.551641523838043,4.20426750183105,85.2073822021484,2.0,1.67999994754791,0.0,38.2523918151855,3.0,0.0,27.2384014129639,3.0,0.0,280.863159179688,0.448450475931168,0.577350258827209,-0.232230767607689,8.10000038146973,0.2,3.40828394889832,0.386459350585938,0.0,0.088327907025814,1.99111115932465,-0.467325061559677,2.94168281555176,1.0,0.170067086815834,0.5437,126.904472351074,3.0,1.01856088638306,1.08737742900848
InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,7.0,16.0,0.586739063262939,0.078567422926426,3.27479839324951,13.005,0.668344795703888,1.75199997425079,6.83550786972046,0.37359693646431,15.8296909332275,5.17479191438763,11.8500003814697,0.0389060638844967,43.37,0.8442901968956,0.619346439838409,2.4,1.29794895648956,8.0,233.461654663086,0.0441941730678082,0.0,0.264260560274124,10.1284475326538,0.0334999412298203,0.153896108269691,0.480313450098038,5.9316611289978,1.0,1.4816472530365,0.218667790293694,0.209171205759048,19.9089260101318,0.128086224198341,0.0,0.451553165912628,4.40842008590698,98.002197265625,1.0,2.77999997138977,0.0,31.4352073669434,2.0,1.0,24.660737991333,3.0,12.0,476.961059570312,0.167921483516693,0.0,-0.0559106990695,13.0050001144409,0.1,5.17479181289673,0.413260966539383,0.0,0.0136532988399267,2.40000009536743,-0.470738768577576,17.9952964782715,0.0,0.227203205227852,3.1085,15.9959230422974,0.0,0.564284384250641,0.523740470409393
InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,4.0,12.0,0.823594093322754,0.0,2.94688487052917,26.0357142857143,1.70763981342316,7.65399980545044,5.50676584243774,0.0833333358168602,47.289867401123,15.7889273356401,11.8900003433228,0.027457082644105,52.6,0.929423570632935,0.096225045621395,10.0535395597858,1.15181839466095,4.0,140.908645629883,0.0,0.0,0.150228843092918,9.83025169372559,0.0536987781524658,0.0277777779847383,0.248005643486977,5.00828838348389,8.0,3.53208184242249,0.0277777779847383,0.141805157065392,31.0978755950928,0.185662925243378,2.0,0.33144548535347,5.07698106765747,516.957702636719,10.0,3.66000008583069,0.0,42.6492881774902,4.0,0.0,43.9776573181152,4.0,6.0,742.400329589844,0.544975399971008,1.26491105556488,-0.3643958568573,26.0357151031494,0.571428571428571,15.7889270782471,0.176405936479568,0.0,-0.035453774034977,10.053539276123,-0.365760058164597,19.6782150268555,0.0,0.295188248157501,6.43300000000001,15.9979391098022,2.0,0.635919213294983,1.59775233268738
InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,4.0,7.0,0.664098918437958,0.117851130664349,1.85044085979462,10.5155555555556,0.957928478717804,-0.528999984264374,2.81221532821655,0.234708055853844,16.2648983001709,4.68,11.8500003814697,0.0608230642974377,105.2,0.849095523357391,0.359116762876511,2.5344,0.826132595539093,5.0,149.01496887207,0.144337564706802,0.0,0.209673345088959,10.5310735702515,0.104456521570683,0.172115340828896,0.0833333358168602,2.18224716186523,1.0,0.0,0.193159401416779,0.0993306338787079,21.5677051544189,0.130397588014603,0.0,0.488263219594955,5.46138477325439,145.597564697266,1.0,1.89999997615814,0.0,22.1403484344482,4.0,0.0,17.3366813659668,5.0,11.0,376.68212890625,0.133217498660088,0.0,-0.104584738612175,10.5155553817749,0.133333333333333,4.67999982833862,0.335901111364365,0.0,-0.00813751015812159,2.53439998626709,-0.484520047903061,9.28654956817627,1.0,0.119251184165478,1.6779,31.9720726013184,2.0,0.471288859844208,1.21802365779877
InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,4.0,9.0,0.786916136741638,0.096225045621395,3.82479858398438,18.7810650887574,1.48574495315552,-0.0810000002384186,8.71617889404297,0.315235257148743,33.8073463439941,8.13148283418554,11.8900003433228,0.0447136126458645,96.31,0.868643760681152,0.642931520938873,4.0656,1.67072820663452,8.0,150.787551879883,0.0360843911767006,0.0,0.184827923774719,11.8265419006348,0.0673660412430763,0.113149493932724,0.472201973199844,7.65446805953979,0.0,6.7122049331665,0.189652025699615,0.0763495489954948,33.5311241149902,0.108515158295631,2.0,0.499102771282196,4.86896228790283,406.068969726562,1.0,2.55999994277954,0.0,51.0500640869141,5.0,0.0,45.5007095336914,5.0,16.0,614.690612792969,0.588057518005371,0.308606714010239,-0.277344197034836,18.7810649871826,0.192307692307692,8.13148307800293,0.213083893060684,0.0,-0.0712273344397545,4.06559991836548,-0.402315229177475,11.2818155288696,2.0,0.144396513700485,3.7654,31.9720726013184,1.0,0.881479382514954,1.6326322555542
InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.0,0.0,0.395609974861145,0.0,0.0,3.0,0.143353015184402,1.38199996948242,0.0,0.0,3.80941390991211,2.0,11.999472618103,0.0491720587015152,0.0,0.775544345378876,0.0,0.0,0.0,0.0,132.948608398438,0.0,0.0,0.623035907745361,4.49873495101929,0.221774101257324,0.0,0.0,0.0,0.0,0.0,0.0,0.522070586681366,12.2147979736328,0.279485702514648,0.0,0.466689437627792,2.91849851608276,-45.925666809082,1.0,1.35000002384186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,170.597671508789,0.161535024642944,0.0,-0.105048194527626,3.0,0.0,2.0,0.604390025138855,0.0,0.0,0.0,-0.219006448984146,0.0,0.0,0.222844421863556,1.1522,34.9693794250488,0.0,0.0,0.327227175235748
InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,3.0,7.0,0.741627514362335,0.0721687823534012,5.0547513961792,15.5232,1.08971643447876,3.49300003051758,14.6849966049194,0.459775775671005,26.236967086792,5.25,11.8900003433228,0.0481246449053288,40.46,0.824399292469025,1.06862235069275,2.11111111111111,2.3372950553894,4.0,139.898956298828,0.0721687823534012,0.227062076330185,0.256248772144318,12.0185880661011,0.106772899627686,0.347061187028885,1.22124040126801,6.63197565078735,6.0,2.30957436561584,0.712453961372375,0.14821857213974,23.5489387512207,0.199826449155807,0.0,0.524933218955994,5.04074144363403,261.664306640625,6.0,3.44000005722046,0.0,48.3246421813965,2.0,0.0,37.328369140625,2.0,6.0,446.381042480469,0.14064534008503,0.0,-0.0505571849644184,15.5232000350952,0.0,5.25,0.258372515439987,0.0,0.00659458059817553,2.11111116409302,-0.379641771316528,21.3989067077637,0.0,0.131191223859787,3.6126,15.995924949646,3.0,1.56142044067383,1.3898389339447
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,0.0,0.0,0.0,8.0,0.0,3.88199996948242,0.0,0.0,2.51999998092651,1.75,11.998706817627,0.0,0.0,1.0,0.0,2.22222222222222,2.5,0.0,304.742858886719,0.0,0.5,0.16666667163372,12.6744661331177,0.284946382045746,0.0,2.25,0.0,0.0,0.0,0.0,0.5,54.2765197753906,0.284958332777023,0.0,0.500000417232513,8.03598403930664,-304.742858886719,0.0,1.01999998092651,0.0,78.4147796630859,0.0,0.0,0.0,0.0,0.0,304.742858886719,0.292480915784836,0.0,-0.109680347144604,8.0,0.142857142857143,1.75,1.0,0.0,0.109680347144604,2.22222232818604,-0.662360489368439,0.0,0.0,0.357137441635132,3.7268,34.9739570617676,0.0,3.38643431663513,1.01569628715515
InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.0,3.0,0.69003564119339,0.0,0.485702246427536,10.0,0.636656045913696,-0.377000004053116,0.34552201628685,0.0,13.5080699920654,5.76,11.9989995956421,0.0472869277000427,72.8,0.6823850274086,0.0,7.0,0.696923434734344,0.0,112.117790222168,0.0,0.0,0.359317004680634,7.06697511672974,0.185884416103363,0.0,0.0,0.0,2.0,0.200000002980232,0.0,0.280604749917984,13.0433835983276,0.262685984373093,0.0,0.517853379249573,3.1184720993042,137.476318359375,3.0,1.46000003814697,1.0,9.660737991333,4.0,1.0,7.32864665985107,5.0,0.0,246.826782226562,0.254600375890732,0.0,-0.126329034566879,10.0,0.555555555555556,5.76000022888184,0.309964329004288,1.0,-0.0204417463392019,7.0,-0.285986185073853,1.65096366405487,0.0,0.25894421339035,-0.8703,16.0169315338135,0.0,0.205971077084541,1.0683798789978
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,4.0,8.0,0.561095714569092,0.0,0.333333343267441,6.125,0.501027345657349,1.08299994468689,1.13807117938995,0.0833333358168602,6.559241771698,2.52,11.9963550567627,0.0664862468838692,40.46,0.561124861240387,0.16666667163372,1.48760330578512,0.471404522657394,6.0,146.635131835938,0.0,0.0,0.400645881891251,6.95473098754883,1.66244802812798e-07,0.0277777779847383,0.16666667163372,1.0,0.0,0.0,0.0248451996594667,0.244030743837357,9.54893779754639,0.442321747541428,,0.584676504135132,4.70625352859497,40.8234024047852,0.0,1.89999997615814,,10.1028366088867,2.0,,2.66418385505676,2.0,6.0,187.46826171875,0.121545106172562,0.0,-0.0249763056635857,6.125,0.0,2.51999998092651,0.438904255628586,0.0,0.0249763056635857,1.48760330677032,-0.391917139291763,4.29827976226807,0.0,0.126760989427567,1.0978,15.9982585906982,0.0,0.129099443554878,8.32010812246153e-07
InChI%3D1S%2FC20H31NO6%2Fc1-6-13%284%2918%2823%2927-16-8-10-21-9-7-15%2817%2816%2921%2911-26-19%2824%2920%2825%2C12%282%293%2914%285%2922%2Fh6-7%2C12%2C14%2C16-17%2C22%2C25H%2C8-11H2%2C1-5H3,0.0,5.0,0.741313755512238,0.19245009124279,3.14630675315857,23.280612244898,1.94107854366302,0.90499997138977,10.0242471694946,0.383276641368866,41.6174163818359,9.66686496133254,11.996150970459,0.0298214517533779,97.5,0.871265232563019,0.594116032123566,4.95074380165289,2.46021509170532,2.0,202.484634399414,0.127240225672722,0.096225045621395,0.14866216480732,10.6537790298462,0.124236330389977,0.225366085767746,1.49619376659393,7.24357318878174,4.0,7.87068605422974,0.301487296819687,0.113335512578487,32.0068016052246,0.3143090903759,2.0,0.436918556690216,4.9495849609375,377.77294921875,4.0,2.89000010490417,0.0,54.3528060913086,6.0,1.0,47.5783386230469,6.0,0.0,681.976135253906,0.83043783903122,1.77620780467987,-0.424937665462494,23.2806129455566,0.321428571428571,9.66686534881592,0.258686244487762,0.0,0.0220991708338261,4.95074367523193,-0.677351891994476,12.5630760192871,2.0,0.29699581861496,1.3419,16.0008068084717,4.0,1.3501250743866,2.15231323242188
InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,7.0,17.0,0.656978607177734,0.078567422926426,3.65280485153198,14.9173553719008,0.776871085166931,2.67700004577637,8.92454242706299,0.363402307033539,20.2941055297852,6.01171875,11.8999996185303,0.0323258899152279,37.38,0.854082584381104,0.623909473419189,2.72,1.48877549171448,8.0,172.619369506836,0.0441941730678082,0.0,0.23662705719471,10.9869832992554,0.106536515057087,0.150477677583694,0.502291202545166,8.72006130218506,1.0,3.995924949646,0.222629010677338,0.178123235702515,21.9089260101318,0.226350337266922,0.0,0.377088755369186,4.90061712265015,157.99333190918,1.0,3.0,0.0,35.8269233703613,3.0,1.0,37.2655754089355,3.0,12.0,429.8017578125,0.300285905599594,0.0,-0.157956093549728,14.9173555374146,0.136363636363636,6.01171875,0.343021392822266,0.0,-0.106043800711632,2.72000002861023,-0.405619621276855,18.7352771759033,0.0,0.211797565221786,3.1572,15.9959239959717,0.0,0.637813568115234,1.4107301235199
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,9.0,13.0,0.634488046169281,0.0,1.37313032150269,9.55102040816327,0.553406059741974,2.57100009918213,3.05891346931458,0.185395404696465,10.9320697784424,4.48148148148148,11.8500003814697,0.0535508915781975,20.23,0.852655410766602,0.190371423959732,2.26843100189036,0.538451671600342,10.0,155.194702148438,0.0,0.0,0.412481009960175,9.63482570648193,0.111352153122425,0.0598527938127518,0.164266422390938,2.38110160827637,0.0,0.0,0.0423489958047867,0.249726191163063,13.7744693756104,0.15740379691124,,0.284387916326523,5.38322877883911,114.206031799316,0.0,2.67000007629395,,17.9962768554688,1.0,,13.9962759017944,1.0,12.0,362.033599853516,0.0548681356012821,0.0,-0.0177934914827347,9.55102062225342,0.0714285714285714,4.48148155212402,0.365511953830719,0.0,-0.00100874260533601,2.26843094825745,-0.318802714347839,11.3998241424561,0.0,0.0926062166690826,3.0592,15.9949178695679,0.0,0.220051839947701,1.0589017868042
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InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,0.0,4.0,0.681600391864777,0.19245009124279,3.52473711967468,13.9591836734694,1.78071129322052,-0.757000029087067,7.78564262390137,0.454530030488968,28.9269332885742,5.41311134235172,11.9984607696533,0.0680230259895325,158.84,0.715364575386047,0.808083415031433,2.49215792320173,1.50166130065918,0.0,189.476287841797,0.108260184526443,0.0,0.150420859456062,11.0386629104614,0.0842112600803375,0.20024074614048,0.393228679895401,7.26615476608276,4.0,0.0,0.313969641923904,0.0804756805300713,29.2511005401611,0.198687136173248,1.0,0.51952064037323,4.31329727172852,216.136962890625,3.0,1.57000005245209,0.0,41.2104454040527,7.0,1.0,40.1584091186523,8.0,10.0,425.705963134766,0.653517544269562,0.666666686534882,-0.380833715200424,13.9591836929321,0.0952380952380952,5.41311120986938,0.318399608135223,1.19055080413818,-0.21305239200592,2.49215793609619,-0.831833183765411,7.08457851409912,3.0,0.147440418601036,-0.8317,31.972677230835,6.0,0.838446617126465,1.03044676780701
InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.0,6.0,0.605305075645447,0.117851130664349,0.25,6.125,0.450839400291443,-0.323000013828278,0.735702276229858,0.201184466481209,8.86482810974121,2.52,11.9888429641724,0.0403814539313316,58.97,0.733400404453278,0.16666667163372,1.25,0.402368932962418,0.0,125.639984130859,0.0456435456871986,0.0,0.402633428573608,6.47050809860229,0.0699227675795555,0.0390463136136532,0.117851130664349,0.0,0.0,0.0,0.0166666675359011,0.48702672123909,11.0433835983276,0.378519773483276,1.0,0.373945355415344,3.06512117385864,67.0418167114258,2.0,1.24000000953674,1.0,9.60148525238037,5.0,1.0,4.88103008270264,5.0,0.0,233.457336425781,0.346346616744995,0.70710676908493,-0.255623072385788,6.125,0.125,2.51999998092651,0.394694894552231,1.0,-0.156677961349487,1.25,-0.293974071741104,1.0,1.0,0.428372502326965,0.0579,16.0061416625977,0.0,0.107978478074074,0.268837302923203
InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,2.0,0.598264694213867,0.0,0.0,4.0,0.265885919332504,0.742999970912933,0.0,0.0,7.74603509902954,1.33333333333333,11.9986572265625,0.0465251728892326,62.65,0.874206840991974,0.0,0.0,0.577350258827209,0.0,125.569885253906,0.0,0.0,0.671462893486023,7.7129545211792,0.0523788072168827,0.0,0.0,0.0,0.0,1.0,0.0,0.421717315912247,10.4877414703369,0.287276655435562,0.0,0.564017474651337,5.37799692153931,61.4289360046387,0.0,1.46000003814697,0.0,0.0,2.0,0.0,0.0,2.0,0.0,273.249694824219,0.0396737493574619,0.0,-0.0134777948260307,4.0,0.0,1.33333337306976,0.401735305786133,0.0,0.0,,-0.178542643785477,0.0,0.0,0.109367303550243,0.9134,31.972677230835,0.0,0.335410207509995,0.174584671854973
InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,7.0,15.0,0.691013514995575,0.0,1.90671277046204,13.4320987654321,0.725337088108063,2.45900011062622,3.73431468009949,0.151374712586403,17.05810546875,6.25,11.8500003814697,0.0398416891694069,50.74,0.96612310409546,0.326454192399979,3.72889417360285,1.07789754867554,10.0,167.088775634766,0.0,0.0,0.287922322750092,9.06227111816406,0.0258579794317484,0.0518340393900871,0.284517794847488,3.19322633743286,0.0,3.05521059036255,0.0889038145542145,0.11823546141386,18.079963684082,0.161338835954666,0.0,0.539102554321289,5.85982513427734,206.586456298828,0.0,2.67000007629395,2.0,24.9942226409912,3.0,0.0,16.4956665039062,3.0,12.0,522.444580078125,0.082837276160717,0.0,-0.00804583262652159,13.4320983886719,0.111111111111111,6.25,0.308986514806747,0.0,-0.000611513911280781,3.72889423370361,-0.324334293603897,10.9420738220215,0.0,0.119769714772701,4.301,14.0050954818726,0.0,0.51109379529953,0.441155582666397
InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.0,6.0,0.777269661426544,0.0,0.689826428890228,13.0,0.778003990650177,2.22900009155273,1.3148478269577,0.0,21.9833126068115,8.59171597633136,11.8900003433228,0.0293508507311344,58.97,0.899205923080444,0.0,6.12244897959184,0.402368932962418,0.0,97.7495727539062,0.0,0.0,0.301293849945068,7.68573617935181,0.056655902415514,0.0,0.117851130664349,0.0,3.0,0.471404522657394,0.0,0.362270295619965,16.0433826446533,0.260522186756134,1.0,0.380868405103683,3.36892461776733,243.370483398438,5.0,1.78999996185303,1.0,17.2659473419189,5.0,1.0,16.5420475006104,5.0,0.0,394.634185791016,0.33426496386528,0.70710676908493,-0.267100095748901,13.0,0.666666666666667,8.59171581268311,0.222730323672295,1.0,-0.166394397616386,6.12244892120361,-0.222940757870674,1.67081260681152,0.0,0.362645000219345,2.3165,15.9969234466553,0.0,0.107978478074074,0.645477414131165
InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,4.0,9.0,0.686596632003784,0.0,0.569035589694977,8.1,0.421060681343079,-0.446999996900558,1.37377345561981,0.102062076330185,10.5904493331909,4.0,11.9885530471802,0.0369360111653805,45.56,0.96146422624588,0.0589255653321743,2.28571428571429,0.402368932962418,3.0,101.560844421387,0.0,0.0,0.395191729068756,8.06513118743896,0.0310675352811813,0.0248451996594667,0.117851130664349,0.0,0.0,0.5,0.0111111113801599,0.213298976421356,11.8544330596924,0.251758217811584,0.0,0.534950137138367,3.29023146629333,120.93620300293,0.0,1.67999994754791,1.0,12.8550987243652,4.0,1.0,8.38411331176758,4.0,6.0,311.570068359375,0.129176154732704,0.0,-0.0840424373745918,8.10000038146973,0.2,4.0,0.313403397798538,1.41421353816986,-0.0721288770437241,2.28571438789368,-0.192197054624557,2.14913988113403,1.0,0.13090854883194,1.1992,15.9949178695679,0.0,0.157735019922256,0.21605958044529
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InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,4.0,8.0,0.567939221858978,0.0,0.333333343267441,6.125,0.476378351449966,0.653999984264374,1.13807117938995,0.0833333358168602,6.559241771698,2.52,11.8500003814697,0.0658842772245407,40.46,0.545425415039062,0.16666667163372,1.8,0.577350258827209,6.0,138.571716308594,0.0,0.0,0.429665774106979,6.77386045455933,1.26664545518906e-09,0.0277777779847383,0.0,0.333333343267441,0.0,0.0,0.0248451996594667,0.259644895792007,9.54893779754639,0.347672641277313,0.0,0.462286442518234,4.62259387969971,43.5792961120605,0.0,1.89999997615814,0.0,8.32836818695068,2.0,0.0,2.66418385505676,2.0,6.0,174.930328369141,0.110546119511127,0.0,-0.0325078591704369,6.125,0.0,2.51999998092651,0.432060778141022,0.0,-0.00383768999017775,1.79999995231628,-0.362405717372894,5.65685415267944,0.0,0.120624952018261,1.0978,15.9959173202515,0.0,0.149071201682091,6.54085008378047e-09
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InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.0,6.0,0.505060195922852,0.0,0.0,10.0,0.711411714553833,-0.767000019550323,1.64746475219727,0.0,8.04203510284424,4.7603305785124,11.9989995956421,0.0850258320569992,116.88,0.37970045208931,0.0,4.48,0.90824830532074,0.0,183.212249755859,0.0,0.0,0.237448588013649,7.27388143539429,0.153988659381866,0.0,0.16666667163372,0.333333343267441,0.0,0.0,0.0,0.195751592516899,14.1778402328491,0.207604467868805,0.0,0.34057354927063,3.24147057533264,3.7462592124939,1.0,1.01999998092651,1.0,13.3490324020386,6.0,1.0,12.9294204711914,7.0,0.0,140.554000854492,0.38000077009201,0.0,-0.181469455361366,10.0,0.444444444444444,4.76033067703247,0.494939833879471,1.0,0.00625451374799013,4.48000001907349,-0.697156488895416,1.41421353816986,0.0,0.275792300701141,-1.7875,16.016996383667,0.0,0.185260400176048,0.834881782531738
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InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,3.0,5.0,,0.144337564706802,0.20412415266037,5.14285714285714,,0.382999986410141,0.20412415266037,0.102062076330185,8.47524166107178,2.34375,11.9939661026001,,33.37,,0.102062076330185,1.18518518518519,0.20412415266037,0.0,,0.039283711463213,0.0,,6.64411687850952,,0.0277777779847383,0.0,0.0,3.0,0.0,0.0124225998297334,,8.54893779754639,,0.0,,3.99474692344666,,1.0,1.78999996185303,0.0,5.10656118392944,1.0,0.0,2.66418385505676,2.0,5.0,,0.262317299842834,0.333333343267441,-0.106095008552074,5.14285707473755,0.142857142857143,2.34375,,0.0,0.107042357325554,1.1851851940155,,2.82842707633972,1.0,0.169376835227013,0.7719,16.0007247924805,0.0,0.0833333358168602,
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InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,6.0,16.0,0.702175617218018,0.0,2.57619261741638,14.409972299169,1.09362053871155,0.882000029087067,5.2467827796936,0.136082768440247,20.0033111572266,6.43786982248521,11.9961957931519,0.0502053536474705,70.5,0.844451546669006,0.310875236988068,3.32179930795848,1.13807117938995,10.0,163.458480834961,0.0,0.0,0.222817689180374,10.0171718597412,0.0380113087594509,0.0481125228106976,0.319035589694977,5.26933193206787,0.0,2.7623987197876,0.0714758932590485,0.0797325149178505,20.268913269043,0.208877921104431,2.0,0.60947972536087,4.9990086555481,221.924850463867,0.0,2.55999994277954,0.0,31.100040435791,4.0,0.0,23.9931087493896,4.0,12.0,463.470336914062,0.340085357427597,0.0,-0.178155511617661,14.4099721908569,0.157894736842105,6.43787002563477,0.297824412584305,0.0,0.0924159958958626,3.32179927825928,-0.463853865861893,15.0080585479736,0.0,0.094812586903572,2.5352,15.9982633590698,0.0,0.451184451580048,0.598109781742096
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InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.0,4.0,0.270881623029709,0.0,0.925776898860931,15.0,0.326546669006348,0.976000010967255,1.70570075511932,0.0,11.0220346450806,8.18685121107266,11.9989995956421,0.0270664785057306,165.15,0.914881467819214,0.0,10.2857142857143,1.42886900901794,0.0,303.470794677734,0.0,0.0,0.167047291994095,7.17100620269775,0.191125363111496,0.0,0.0,0.0,1.0,0.0,0.0,0.143301486968994,23.0501861572266,0.295673549175262,3.0,0.357879757881165,2.76168203353882,-190.725494384766,2.0,0.469999998807907,0.0,18.8704147338867,9.0,0.0,20.9774398803711,0.0,0.0,380.788360595703,0.397429376840591,4.69194936752319,-0.230479955673218,15.0,0.571428571428571,8.18685150146484,0.729118406772614,0.0,0.00772737246006727,10.2857141494751,-0.878949165344238,2.0,0.0,0.286354571580887,0.5495,16.0174407958984,1.0,0.209138229489326,1.30748271942139
InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,16.0,23.0,0.565213620662689,0.0,7.91806697845459,42.1487603305785,2.14842653274536,0.791000008583069,17.6677513122559,0.416666656732559,64.9298629760742,18.2975156226185,11.9989995956421,0.0489621721208096,204.42,0.822189152240753,0.483413755893707,11.52,6.21711492538452,24.0,515.332885742188,0.0,0.866025388240814,0.0760462805628777,13.0747861862183,0.0900731310248375,0.143186122179031,1.63237142562866,9.47722816467285,1.0,2.87610626220703,0.182125136256218,0.077561654150486,77.0734558105469,0.2813720703125,0.0,0.293121427297592,6.05255746841431,154.589599609375,4.0,3.99000000953674,0.0,102.32585144043,7.0,2.0,99.3236923217773,10.0,24.0,974.504150390625,0.773475348949432,0.0,-0.462437689304352,42.1487617492676,0.236363636363636,18.2975158691406,0.434786379337311,0.0,-0.0123328743502498,11.5200004577637,-1.65266108512878,47.9925193786621,0.0,0.315474957227707,7.0693,31.97438621521,1.0,2.26886677742004,3.57077932357788
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,0.0,0.334757685661316,0.0,0.0,6.0,0.150446519255638,3.0550000667572,0.0,0.0,8.46603488922119,3.2,11.9988794326782,0.0170025993138552,0.0,1.0,0.0,3.0,0.288675129413605,0.0,193.227020263672,0.0,0.0,0.3819200694561,10.7745018005371,0.199644237756729,0.0,0.0,0.0,1.0,0.0,0.0,0.173232227563858,100.228935241699,0.287291556596756,0.0,0.308224409818649,6.09799766540527,-95.992935180664,2.0,1.46000003814697,0.0,73.4994583129883,0.0,0.0,19.6369514465332,0.0,0.0,290.461120605469,0.116667233407497,0.0,-0.0204532295465469,6.0,0.4,3.20000004768372,0.665242314338684,0.0,-0.00328892027027905,3.0,-0.298972636461258,2.0,0.0,0.102133847773075,2.3836,78.91943359375,1.0,0.566946685314178,0.703384160995483
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.0,3.0,0.708066523075104,0.0,0.745812296867371,8.1,0.408422619104385,-0.017000000923872,1.35230541229248,0.0833333358168602,11.9816560745239,4.0,11.9989995956421,0.0288972090929747,65.34,1.0,0.117851130664349,2.28571428571429,0.40824830532074,0.0,101.05867767334,0.0,0.0,0.254487782716751,7.20128965377808,0.142135426402092,0.0500000007450581,0.0,0.0,1.0,0.0,0.0447213612496853,0.170945376157761,12.9888906478882,0.414872825145721,0.0,0.503776252269745,3.22278666496277,144.052856445312,4.0,1.24000000953674,2.0,13.7130851745605,6.0,2.0,9.46347427368164,6.0,0.0,346.170227050781,0.127787634730339,0.0,-0.0815860629081726,8.10000038146973,0.2,4.0,0.291933476924896,2.30940103530884,-0.100789979100227,2.28571438789368,-0.168391302227974,0.0,1.0,0.1746636480093,0.1902,16.0168724060059,0.0,0.200000002980232,0.715124428272247
InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,6.0,18.0,0.543655455112457,0.0,3.45582246780396,13.005,0.855942964553833,0.206000000238419,11.0662279129028,0.17311979830265,10.6616563796997,4.83555555555556,11.8999996185303,0.0513700172305107,74.6,0.675501644611359,0.462436646223068,1.98347107438017,1.35069239139557,10.0,223.829849243164,0.0,0.0,0.22842188179493,10.1118154525757,3.42347561854695e-07,0.0637375190854073,0.533291578292847,14.3172817230225,0.0,0.0,0.116054050624371,0.138346612453461,21.0978755950928,0.284747153520584,0.0,0.535361468791962,5.49807024002075,42.8246459960938,0.0,2.55999994277954,0.0,39.6492881774902,4.0,0.0,38.8624114990234,4.0,12.0,331.322967529297,0.366812855005264,0.0,-0.0878835543990135,13.0050001144409,0.0,4.83555555343628,0.456344544887543,0.0,-0.104478187859058,1.98347103595734,-0.718478739261627,16.0331611633301,0.0,0.252414166927338,1.8732,15.9979286193848,0.0,0.500499069690704,3.78351046492753e-06
InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,2.0,0.592358827590942,0.0,0.0,3.0,0.169399827718735,1.08800005912781,0.0,0.0,4.48262119293213,2.0,11.9978256225586,0.0413756333291531,0.0,0.817284107208252,0.0,0.0,0.0,0.0,127.100326538086,0.0,0.0,0.752966582775116,3.85553574562073,2.35348296406812e-10,0.0,0.0,0.0,0.0,0.0,0.0,0.329684108495712,4.50204420089722,0.325145691633224,0.0,0.655269145965576,2.7268283367157,57.5939674377441,0.0,1.57000005245209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,254.824783325195,0.0702685862779617,0.0,-0.0280794370919466,3.0,0.0,2.0,0.407641172409058,0.0,0.0,0.0,-0.116575188934803,0.0,0.0,0.116314359009266,1.0994,19.0001316070557,0.0,0.0,4.45256942427363e-10
InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.0,5.0,0.674883306026459,0.117851130664349,0.25,6.125,0.432019084692001,0.282999992370605,0.735702276229858,0.201184466481209,12.7768630981445,2.52,11.9886980056763,0.0323790870606899,20.31,0.839821875095367,0.16666667163372,1.25,0.402368932962418,0.0,109.349716186523,0.079056940972805,0.0,0.437356561422348,8.04600524902344,0.0504387579858303,0.0779184103012085,0.117851130664349,0.0,2.0,0.333333343267441,0.0509087592363358,0.322690218687057,9.13445663452148,0.273166358470917,0.0,0.503626346588135,4.43168687820435,117.640495300293,3.0,1.89999997615814,0.0,7.99627590179443,2.0,1.0,3.33209204673767,2.0,0.0,282.465637207031,0.183382913470268,0.0,-0.108138963580132,6.125,0.125,2.51999998092651,0.325116664171219,0.0,-0.0361551567912102,1.25,-0.208119839429855,2.37841415405273,1.0,0.284700840711594,0.6902,16.0059261322021,0.0,0.155836820602417,0.284037590026855
InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,4.0,7.0,0.563789069652557,0.096225045621395,1.11094164848328,6.69421487603306,0.406085163354874,1.20200002193451,2.40370297431946,0.315641134977341,12.8724489212036,2.56,11.9985752105713,0.0445819497108459,79.93,0.980527818202972,0.398271471261978,1.2409972299169,0.622008442878723,6.0,169.564849853516,0.0883883461356163,0.0,0.370110929012299,11.6328220367432,0.0573158785700798,0.248425260186195,0.0833333358168602,1.88988161087036,0.0,0.0,0.27322855591774,0.180335879325867,22.6154937744141,0.235972762107849,0.0,0.435548156499863,7.1883978843689,49.5924301147461,0.0,1.89999997615814,0.0,18.011510848999,2.0,0.0,11.1755409240723,3.0,10.0,381.15283203125,0.0788777470588684,0.0,-0.0670983344316483,6.69421482086182,0.0,2.55999994277954,0.436210960149765,0.0,-0.00359984207898378,1.24099719524384,-0.314193397760391,5.24148273468018,1.0,0.147934168577194,2.585,31.9733581542969,1.0,0.723287105560303,0.407186955213547
InChI%3D1S%2FC9H15Cl6O4P%2Fc10-1-7%282-11%2917-20%2816%2C18-8%283-12%294-13%2919-9%285-14%296-15%2Fh7-9H%2C1-6H2,0.0,5.0,0.453235626220703,0.0,1.20710682868958,20.0,0.940994143486023,4.01100015640259,5.61238050460815,0.0,33.1041069030762,10.6875,11.9985370635986,0.0308011323213577,54.57,0.952089309692383,0.0,7.55555555555556,1.5391491651535,0.0,423.709075927734,0.0,0.176776692271233,0.133162572979927,8.77903747558594,0.119901716709137,0.0,0.0,0.75,3.0,0.0,0.0,0.21916376054287,75.0248107910156,0.371619582176208,3.0,0.441572368144989,4.36599159240723,-72.4790802001953,6.0,1.24000000953674,0.0,68.7642059326172,4.0,0.0,98.7882614135742,4.0,0.0,737.811218261719,0.877433478832245,1.5,-0.591778993606567,20.0,0.631578947368421,10.6875,0.546764373779297,0.0,0.154575809836388,7.55555534362793,-1.13517570495605,6.15591335296631,0.0,0.455063730478287,4.6829,34.9739608764648,3.0,0.5362189412117,1.51614809036255
InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,0.0,3.0,0.809454619884491,0.0,2.70396375656128,33.0,2.18925476074219,9.63399982452393,2.35234761238098,0.0,63.2823486328125,25.1036734693878,11.8900003433228,0.0258431695401669,78.9,0.872443318367004,0.0,23.5102040816327,1.07014954090118,0.0,182.087219238281,0.0,0.0,0.11566773802042,8.73419570922852,0.0255800783634186,0.0,0.0,1.60789358615875,19.0,1.19216275215149,0.0,0.0968223810195923,37.6468124389648,0.0840773433446884,3.0,0.441489934921265,4.43016862869263,591.436279296875,20.0,3.76999998092651,0.0,40.2019500732422,6.0,0.0,41.423755645752,6.0,0.0,833.716247558594,0.829734861850739,2.3459746837616,-0.474552631378174,33.0,0.8125,25.1036739349365,0.19054539501667,0.0,0.157544001936913,23.5102043151855,-0.515349984169006,14.6694717407227,0.0,0.263991564512253,7.06610000000001,15.9999551773071,1.0,0.294627815485001,1.17554044723511
InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,8.0,7.0,0.662362396717072,0.0,1.65425360202789,11.484375,0.727126359939575,0.924000024795532,2.76322031021118,0.16666667163372,13.9848976135254,5.36507936507936,11.8500003814697,0.0515776611864567,52.04,0.906094670295715,0.284517794847488,3.5,0.98559856414795,10.0,159.056579589844,0.0,0.0,0.275504916906357,9.25030708312988,0.0958103984594345,0.0555555559694767,0.0,1.53261888027191,1.0,0.0,0.0713587254285812,0.113046564161777,15.7199764251709,0.143217459321022,0.0,0.503461003303528,5.58554124832153,152.973541259766,1.0,2.67000007629395,0.0,18.6647415161133,2.0,0.0,12.3323707580566,2.0,12.0,426.849151611328,0.0341497547924519,0.0,-0.0120241148397326,11.484375,0.125,5.36507940292358,0.337637603282928,0.0,0.00160848628729582,3.5,-0.370650857686996,14.3116302490234,0.0,0.0998508855700493,2.4418,14.0040874481201,0.0,0.428152352571487,1.22984099388123
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InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,0.0,5.0,0.807942926883698,0.0721687823534012,5.57715749740601,17.4156378600823,1.3157764673233,5.11899995803833,18.9637851715088,0.453541606664658,35.9406242370605,5.49728395061728,11.8900003433228,0.0400695316493511,57.53,0.771413683891296,1.1479287147522,2.26420138115393,3.19566488265991,1.0,107.475250244141,0.0721687823534012,0.396689891815186,0.239043235778809,12.7642297744751,0.114624671638012,0.401619553565979,1.86344802379608,5.68821859359741,8.0,4.32477903366089,0.942852556705475,0.133360251784325,26.3234062194824,0.172584012150764,0.0,0.462250262498856,4.88134479522705,344.650024414062,8.0,3.44000005722046,0.0,55.988826751709,3.0,0.0,44.7670211791992,3.0,0.0,431.683502197266,0.252665162086487,0.0,-0.0690822303295135,17.4156379699707,0.0,5.49728393554688,0.192057088017464,0.0,-0.082124724984169,2.26420140266418,-0.312774837017059,19.1567497253418,0.0,0.160987168550491,4.401,15.9969301223755,4.0,2.53617095947266,1.64716172218323
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InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,10.0,14.0,0.609420001506805,0.0,1.28445708751678,10.5155555555556,0.597748756408691,2.37599992752075,1.33742988109589,0.20412415266037,13.118483543396,5.77777777777778,11.8500003814697,0.0423827916383743,24.06,0.93769907951355,0.144337564706802,3.59183673469388,0.40824830532074,12.0,169.873107910156,0.0,0.0,0.226301282644272,8.66844177246094,0.145370215177536,0.0641500279307365,0.0,0.333333343267441,0.0,0.0,0.0320750139653683,0.15037402510643,14.7199764251709,0.200350567698479,0.0,0.535768985748291,6.54538106918335,95.1790618896484,0.0,2.55999994277954,0.0,16.3294811248779,2.0,0.0,10.9971113204956,2.0,12.0,407.829071044922,0.0307658463716507,0.0,2.0498780941125e-05,10.5155553817749,0.2,5.77777767181396,0.390579998493195,0.0,-0.00110895384568721,3.59183669090271,-0.38309982419014,7.16293048858643,0.0,0.098812185227871,3.1256,14.0040864944458,0.0,0.16666667163372,1.45728206634521
InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,7.0,14.0,0.707253992557526,0.0641500279307365,3.37217712402344,11.1111111111111,0.660608291625977,2.05100011825562,7.40815782546997,0.378179311752319,16.6248989105225,4.3491124260355,11.8500003814697,0.040356770157814,30.95,0.904408514499664,0.731359124183655,1.76454293628809,0.969088971614838,10.0,131.778091430664,0.0279508493840694,0.0,0.323779463768005,10.4951543807983,0.0365857742726803,0.136147990822792,0.277777791023254,5.29611921310425,0.0,1.29320466518402,0.220315843820572,0.132862970232964,16.7199764251709,0.37129420042038,0.0,0.531545341014862,5.90457057952881,186.588607788086,1.0,2.77999997138977,0.0,27.9971122741699,1.0,0.0,23.6647415161133,2.0,15.0,407.114807128906,0.0798927396535873,0.0,-0.0383247584104538,11.1111106872559,0.0555555555555556,4.34911251068115,0.292746007442474,0.0,0.00149461149703711,1.76454293727875,-0.273438453674316,16.0852966308594,1.0,0.148732721805573,3.3966,14.0040884017944,0.0,0.448718994855881,0.415556818246841
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,0.0,0.830483019351959,0.176776692271233,0.0,3.2,0.361607581377029,0.526000022888184,0.0,0.0,10.6616563796997,1.44,11.9969358444214,0.0361311547458172,9.23,0.912674844264984,0.0,0.64,0.0,0.0,50.9162254333496,0.102062076330185,0.0,0.874144494533539,5.7985143661499,0.146238893270493,0.0,0.0,0.0,2.0,0.0,0.0,0.129341155290604,5.77446889877319,0.353749662637711,1.0,0.81501841545105,4.99268484115601,198.528121948242,4.0,1.78999996185303,0.0,0.0,1.0,0.0,0.0,1.0,0.0,274.131561279297,0.168022021651268,0.0,-0.0895852074027061,3.20000004768372,0.0,1.44000005722046,0.169517010450363,0.0,0.0,0.639999985694885,-0.0738108232617378,0.0,1.0,0.0694901272654533,0.7968,15.9974174499512,0.0,0.0,0.483428418636322
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InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,8.0,17.0,0.588647067546844,0.0,2.40543627738953,13.4320987654321,0.811871588230133,-0.99099999666214,5.96599149703979,0.16666667163372,18.2744846343994,5.32544378698225,11.8500003814697,0.0496137179434299,94.56,0.760117590427399,0.25,3.0625,1.77670896053314,12.0,229.127227783203,0.0,0.16666667163372,0.219285652041435,11.7693071365356,0.144764602184296,0.0555555559694767,0.622008442878723,1.53261888027191,0.0,0.0,0.0802477896213531,0.149826481938362,25.3966674804688,0.145402282476425,0.0,0.382966190576553,5.74297857284546,98.754409790039,0.0,2.23000001907349,0.0,36.000617980957,4.0,0.0,26.3286762237549,4.0,12.0,423.392242431641,0.185845866799355,0.0,-0.058704674243927,13.4320983886719,0.111111111111111,5.32544374465942,0.411352932453156,0.0,0.00279146619141102,3.0625,-0.567344605922699,12.3619976043701,0.0,0.206726923584938,2.7646,31.9720726013184,0.0,0.803003132343292,1.89406549930573
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InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,7.0,16.0,0.573570311069489,0.0641500279307365,4.59121513366699,19.7530864197531,1.08601319789886,1.4539999961853,11.1981191635132,0.38864454627037,25.909725189209,8.34714003944773,11.8500003814697,0.0345903858542442,71.36,0.770610392093658,0.748911738395691,4.13527945888216,1.97197377681732,10.0,276.104949951172,0.0372678004205227,0.0,0.184134274721146,11.3762178421021,0.0625170171260834,0.177121207118034,0.459564566612244,11.2252759933472,2.0,4.29891729354858,0.298699021339417,0.137058079242706,36.1706161499023,0.361977875232697,1.0,0.338915318250656,4.19433736801147,95.2706604003906,1.0,2.89000010490417,0.0,49.3911361694336,3.0,1.0,47.6015815734863,5.0,16.0,498.955261230469,0.554041504859924,0.428571432828903,-0.299468994140625,19.7530860900879,0.185185185185185,8.34714031219482,0.426429718732834,0.0,-0.00458543980494142,4.13527965545654,-0.807413280010223,21.5080966949463,1.0,0.259658724069595,2.5926,34.9688529968262,2.0,0.929905354976654,1.01182842254639
InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,6.0,7.0,0.674482583999634,0.0,2.09337735176086,13.4320987654321,0.77194607257843,1.28600001335144,4.61595249176025,0.136082768440247,18.3577251434326,5.76,11.8500003814697,0.0392009504139423,52.04,0.879555523395538,0.368390560150146,3.48444444444444,1.35105729103088,8.0,178.461273193359,0.0,0.0,0.264067322015762,9.64327716827393,0.0801427885890007,0.0481125228106976,0.333333343267441,4.50854015350342,1.0,3.48040437698364,0.109910994768143,0.108438834547997,17.7199764251709,0.177394539117813,0.0,0.552252054214478,5.90482807159424,191.316253662109,1.0,2.89000010490417,0.0,24.9971122741699,2.0,0.0,16.3323707580566,2.0,12.0,482.206451416016,0.0351389832794666,0.0,-0.0147955995053053,13.4320983886719,0.111111111111111,5.76000022888184,0.325517416000366,0.0,-0.00644512753933668,3.48444437980652,-0.372555047273636,15.8385400772095,0.0,0.107152797281742,3.0586,14.0040893554688,0.0,0.6910440325737,1.19142019748688
InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,5.0,6.0,0.747248411178589,0.117851130664349,3.81750249862671,23.6586888657648,1.8681925535202,0.456000000238419,6.98404932022095,0.293633610010147,41.3854179382324,11.0394808004327,11.9961462020874,0.0395916476845741,140.24,0.870444118976593,0.5838942527771,7.5712,2.81377935409546,7.0,191.167434692383,0.0340206921100616,0.288675129413605,0.150902643799782,9.86855220794678,0.110894240438938,0.0920459628105164,0.550863802433014,3.83851146697998,1.0,2.71982383728027,0.169249266386032,0.084744468331337,38.4766311645508,0.321687817573547,0.0,0.492241084575653,5.59582328796387,374.010345458984,5.0,2.89000010490417,1.0,49.3816108703613,5.0,0.0,41.2761383056641,6.0,17.0,658.356262207031,0.532957494258881,0.100000001490116,-0.293794274330139,23.6586894989014,0.258064516129032,11.0394811630249,0.252751559019089,0.0,-0.0776382759213448,7.57119989395142,-0.631903052330017,15.060097694397,3.0,0.150195389986038,2.3136,31.9720726013184,2.0,1.51366364955902,2.03210115432739
InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,4.0,7.0,0.683574199676514,0.078567422926426,3.06746768951416,10.1730103806228,0.783151507377625,0.953999996185303,6.76416397094727,0.350916475057602,17.7181053161621,3.7856,11.8999996185303,0.0430203080177307,55.43,0.878070890903473,0.691662490367889,1.64571428571429,1.10490465164185,5.0,150.574676513672,0.0416666679084301,0.0,0.255763560533524,10.7663288116455,0.135386794805527,0.163430035114288,0.247525274753571,7.79327058792114,3.0,2.44948983192444,0.286269396543503,0.164105772972107,16.079963684082,0.358363717794418,0.0,0.515999555587769,5.6653847694397,174.71159362793,1.0,2.45000004768372,0.0,25.3294811248779,1.0,0.0,21.7170867919922,1.0,15.0,417.839630126953,0.134582966566086,0.0,-0.0549320131540298,10.1730108261108,0.0,3.78559994697571,0.316425800323486,0.0,-0.0541762560606003,1.6457142829895,-0.362520009279251,10.8581981658936,2.0,0.0990799516439438,2.4371,14.0050926208496,3.0,0.624633312225342,1.16906809806824
InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,8.0,16.0,0.725529313087463,0.0,2.66021800041199,16.3718820861678,0.923027634620667,2.47399997711182,4.8503532409668,0.16666667163372,26.9173469543457,7.31985731272295,11.9933195114136,0.0390396527945995,30.33,0.928898215293884,0.19245009124279,4.25,1.52578341960907,11.0,163.832748413086,0.0,0.0,0.235096111893654,10.0454006195068,0.0618788823485374,0.0555555559694767,0.52578341960907,3.34162521362305,0.0,3.77033662796021,0.0526229776442051,0.147186368703842,21.079963684082,0.122354030609131,0.0,0.37319353222847,6.01162242889404,269.238861083984,0.0,3.0,0.0,31.3294811248779,3.0,2.0,24.9971122741699,3.0,12.0,554.463439941406,0.196440890431404,0.0,-0.121314816176891,16.3718814849854,0.19047619047619,7.31985712051392,0.274470686912537,0.0,0.0107605876401067,4.25,-0.349185079336166,15.6241292953491,0.0,0.0691192895174026,3.2348,14.0095205307007,0.0,0.8254514336586,1.29934942722321
InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.0,3.0,0.685438752174377,0.0,0.0,8.0,0.405335903167725,-0.628000020980835,0.666666686534882,0.0,11.3216562271118,3.9375,11.9989995956421,0.0258055254817009,49.74,0.857681572437286,0.0,5.0,0.696923434734344,1.0,101.279800415039,0.0,0.0,0.503872752189636,6.81451082229614,0.166735380887985,0.0,0.0,0.0,0.0,1.15470051765442,0.0,0.246145218610764,10.2689142227173,0.17927473783493,0.0,0.353248715400696,3.08642506599426,119.412010192871,1.0,1.46000003814697,1.0,7.55002069473267,4.0,1.0,6.38383531570435,4.0,0.0,276.149108886719,0.198614105582237,0.0,-0.0550663843750954,8.0,0.428571428571429,3.9375,0.314561277627945,1.0,0.0175745915621519,5.0,-0.186016589403152,1.0,0.0,0.173635452985764,0.1886,16.0168704986572,0.0,0.285758912563324,0.888539016246796
InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,2.0,7.0,0.78891783952713,0.0,0.69780433177948,8.1,0.507095992565155,1.28900003433228,3.27736973762512,0.0555555559694767,13.5516910552979,2.93877551020408,11.8500003814697,0.0328813493251801,26.02,0.953097760677338,0.222222223877907,1.75,0.952529728412628,3.0,73.8302383422852,0.0,0.0,0.469850182533264,8.74811363220215,0.0264298282563686,0.020833333954215,0.272165536880493,3.53277564048767,0.0,5.4989185333252,0.0745281279087067,0.193095520138741,10.3599882125854,0.442260563373566,0.0,0.490345537662506,6.11449337005615,202.109680175781,0.0,2.33999991416931,0.0,13.664740562439,1.0,0.0,7.16618537902832,1.0,6.0,333.365173339844,0.0178787317126989,0.0,-0.00826219841837883,8.10000038146973,0.0,2.93877553939819,0.21108216047287,0.0,-0.00885003712028265,1.75,-0.13567815721035,5.11154460906982,0.0,0.106902748346329,2.194,14.0030784606934,0.0,0.527510583400726,0.212383285164833
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,5.0,0.678702533245087,0.144337564706802,0.0,4.16666666666667,0.652971088886261,0.347000002861023,0.0,0.144337564706802,7.21924209594727,1.63265306122449,11.9989995956421,0.09063059091568,68.32,0.730202555656433,0.0,0.979591836734694,0.288675129413605,0.0,102.347198486328,0.0441941730678082,0.0,0.288775503635406,6.59975957870483,0.0637283846735954,0.0220970865339041,0.0,0.0,0.0,0.0,0.0,0.196890890598297,7.43995237350464,0.318571895360947,0.0,0.485329538583755,4.82612133026123,113.849029541016,1.0,1.24000000953674,0.0,2.52617335319519,2.0,0.0,0.0,2.0,5.0,232.601226806641,0.143685355782509,0.0,-0.117957346141338,4.16666650772095,0.0,1.63265311717987,0.321297466754913,0.0,-0.0119623141363263,0.979591846466064,-0.309116214513779,0.5,1.0,0.159928798675537,-0.7827,14.1031160354614,0.0,0.0625,0.238547280430794
InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,7.0,15.0,0.532580375671387,0.078567422926426,3.07494831085205,11.1111111111111,0.371001601219177,5.86100006103516,5.81259679794312,0.37359693646431,11.0948629379272,4.3491124260355,11.8500003814697,0.0312545485794544,45.82,1.0,0.619346439838409,1.96604938271605,1.10549890995026,8.0,210.734939575195,0.0441941730678082,0.0,0.181901723146439,9.97271347045898,0.00576302548870444,0.153896108269691,0.358304977416992,5.14592981338501,1.0,0.0,0.218667790293694,0.181909739971161,17.9089260101318,0.224851667881012,0.0,0.545353293418884,3.68860149383545,29.3775806427002,1.0,2.55999994277954,0.0,26.660737991333,2.0,0.0,20.660737991333,0.0,12.0,450.847442626953,0.0602665618062019,0.0,-0.0017831166042015,11.1111106872559,0.0555555555555556,4.34911251068115,0.467419594526291,0.0,-0.00601186463609338,1.96604943275452,-0.325609862804413,17.1613941192627,0.0,0.250080108642578,3.6892,15.995922088623,0.0,0.460265100002289,0.0631970167160034
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,0.0,0.152717858552933,0.0,0.0,5.0,0.0572325848042965,2.86400008201599,0.0,0.0,1.67999994754791,1.0,11.999472618103,0.0572325848042965,0.0,0.84728217124939,0.0,0.0,2.0,0.0,406.88232421875,0.0,0.5,0.25,10.4394407272339,0.333317667245865,0.0,0.0,0.0,0.0,0.0,0.0,1.0,35.8510131835938,0.333335429430008,0.0,0.355824142694473,6.91758489608765,-333.544067382812,0.0,1.12999999523163,0.0,0.0,0.0,0.0,0.0,0.0,0.0,406.88232421875,0.175556600093842,0.0,-0.140445277094841,5.0,0.0,1.0,0.84728217124939,0.0,0.0,,-0.317527711391449,0.0,0.0,0.399312883615494,2.5529,34.9720077514648,0.0,2.91572594642639,0.813429832458496
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InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,8.0,15.0,0.649849534034729,0.0,2.17926859855652,14.409972299169,0.662969410419464,3.51500010490417,3.01615953445435,0.16666667163372,21.8845195770264,6.9632,11.9933423995972,0.0312876030802727,27.96,0.988735496997833,0.249296993017197,4.56599286563615,1.1969233751297,11.0,214.229782104492,0.0,0.0,0.275143414735794,8.86253929138184,0.00661699660122395,0.0555555559694767,0.16666667163372,1.48674774169922,0.0,2.57754731178284,0.0650455802679062,0.0844603478908539,19.079963684082,0.111824750900269,0.0,0.561232268810272,5.97079133987427,183.362457275391,0.0,2.77999997138977,2.0,24.6618518829346,3.0,1.0,18.3294811248779,3.0,12.0,604.93017578125,0.149966642260551,0.0,-0.0553979463875294,14.4099721908569,0.157894736842105,6.96320009231567,0.350150495767593,0.365148365497589,-0.00216462020762265,4.56599283218384,-0.357219725847244,11.0019655227661,0.0,0.0874139219522476,4.4764,14.0095186233521,0.0,0.613880276679993,0.150499358773232
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,3.0,12.0,0.390831053256989,0.0,1.45856332778931,11.0769230769231,0.254203170537949,2.68199992179871,3.673011302948,0.0680413842201233,9.0712423324585,4.48148148148148,11.9989995956421,0.0192850716412067,91.64,1.0,0.146608799695969,2.72108843537415,1.20511829853058,5.0,240.448867797852,0.0,0.0,0.194819450378418,8.25090026855469,0.0228453148156404,0.0240562614053488,0.398974478244781,1.65096366405487,0.0,1.5,0.0455728359520435,0.202244848012924,16.8178520202637,0.324716061353683,,0.509990632534027,3.59882807731628,-86.181510925293,0.0,1.57000005245209,,21.4876613616943,4.0,,18.0132789611816,0.0,6.0,394.716217041016,0.115718580782413,0.0,0.00488941185176373,11.0769233703613,0.153846153846154,4.48148155212402,0.609168946743011,0.0,-0.00685753207653761,2.72108840942383,-0.396213889122009,5.85380077362061,0.0,0.175847336649895,2.8578,16.0169982910156,0.0,0.357958495616913,0.168770268559456
InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,3.0,7.0,0.739386379718781,0.0,1.71861755847931,15.0588235294118,1.28599143028259,0.46900001168251,4.18043899536133,0.0680413842201233,23.6173477172852,6.25,11.9962062835693,0.0535632893443108,77.3,0.715766429901123,0.155437618494034,5.0176,2.36539793014526,4.0,144.619644165039,0.0,0.353553384542465,0.224789306521416,9.4623556137085,0.0863717272877693,0.0240562614053488,0.235702261328697,2.94168281555176,1.0,2.07432460784912,0.0416575223207474,0.1252251714468,19.6833953857422,0.143243089318275,0.0,0.494044095277786,4.50109481811523,265.680480957031,2.0,2.45000004768372,0.0,25.0442943572998,3.0,0.0,21.0993919372559,3.0,6.0,397.192932128906,0.298204928636551,0.0,-0.107393138110638,15.0588235855103,0.294117647058824,6.25,0.260613620281219,0.0,0.0168394390493631,5.01760005950928,-0.453277051448822,10.3251247406006,0.0,0.0966725125908852,0.279800000000001,15.9987077713013,1.0,1.60412395000458,1.290118932724
InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.0,0.0,0.637462496757507,0.0,0.0,3.2,0.34502586722374,0.611999988555908,0.0,0.0,7.80203485488892,1.0,11.9986352920532,0.0430130176246166,12.53,0.861677408218384,0.0,0.326530612244898,0.20412415266037,0.0,123.159088134766,0.0,0.0,0.684822261333466,6.50379991531372,0.154705494642258,0.0,0.0,0.0,1.0,0.0,0.0,0.18534879386425,13.4872226715088,0.203701794147491,1.0,0.337862491607666,4.68374300003052,93.3959045410156,2.0,1.57000005245209,0.0,6.88372325897217,1.0,0.0,0.0,1.0,0.0,292.723937988281,0.232009291648865,0.0,-0.0882729589939117,3.20000004768372,0.2,1.0,0.36253747344017,0.0,0.0275864638388157,0.639999985694885,-0.196223005652428,2.0,1.0,0.119368709623814,0.624,34.9693794250488,1.0,0.117851130664349,0.487029552459717
InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29,2.0,11.0,,0.235702261328697,14.6721992492676,77.353515625,,1.51999998092651,47.9801139831543,0.420313686132431,132.105041503906,33.2376543209877,11.9960718154907,,373.94,,0.987238585948944,17.3600968847432,8.23192310333252,1.0,,0.182574182748795,0.0,,12.0862922668457,,0.252492874860764,3.13955426216125,0.0,21.0,0.0,0.409390330314636,,106.711364746094,,3.0,,5.48221683502197,,8.0,5.19999980926514,4.0,208.834686279297,27.0,6.0,244.418197631836,28.0,15.0,,2.85620522499084,4.41647577285767,-1.46926975250244,77.353515625,0.0833333333333333,33.2376556396484,,2.99563217163086,1.33364951610565,17.3600959777832,,0.0,5.0,0.281885534524918,2.05439999999999,16.010555267334,19.0,4.58362340927124,
InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.0,2.0,0.651273012161255,0.0,0.0,8.0,0.291550546884537,1.442999958992,0.333333343267441,0.0,13.2812767028809,3.9375,11.9989995956421,0.017613872885704,45.82,1.0,0.0,2.8125,0.5,0.0,113.57194519043,0.0,0.0,0.295080929994583,7.48750448226929,0.168912813067436,0.0,0.16666667163372,0.0,3.0,1.0,0.0,0.245166033506393,9.90892601013184,0.312421411275864,0.0,0.419396609067917,3.46347570419312,98.5318984985352,2.0,1.67999994754791,0.0,9.660737991333,2.0,0.0,6.32836771011353,0.0,0.0,325.67578125,0.0652778372168541,0.0,0.00702095637097955,8.0,0.428571428571429,3.9375,0.348727017641068,0.0,-0.0154998060315847,2.8125,-0.156112030148506,2.0,0.0,0.170788168907166,1.9749,16.0168704986572,1.0,0.172132596373558,0.849551916122437
InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,3.0,0.681486070156097,0.0,0.0,7.0,0.323729395866394,1.92999994754791,0.20412415266037,0.0,11.3928632736206,4.16666666666667,11.9989995956421,0.0258414056152105,38.66,0.938923418521881,0.0,6.0,0.40824830532074,0.0,98.4668426513672,0.0,0.0,0.455862015485764,6.83800363540649,0.107092209160328,0.0,0.0,0.0,0.0,2.0,0.0,0.215010657906532,8.90892601013184,0.28189492225647,1.0,0.447820574045181,2.50732326507568,112.21085357666,1.0,1.57000005245209,1.0,5.16246128082275,3.0,0.0,3.66446256637573,1.0,0.0,290.263031005859,0.0988028720021248,0.5,-0.0633709132671356,7.0,0.5,4.16666650772095,0.318513929843903,0.0,-0.0186936315149069,6.0,-0.151305109262466,1.0,0.0,0.229499146342278,1.3404,16.0168704986572,1.0,0.40824830532074,0.503792464733124
InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,4.0,15.0,0.70735377073288,0.0,2.31810832023621,16.3718820861678,0.861666083335876,3.03699994087219,3.46993780136108,0.16666667163372,25.6889324188232,8.44444444444444,11.8999996185303,0.0339535363018513,53.42,0.992207825183868,0.249296993017197,5.05785123966942,1.03025674819946,9.0,178.086868286133,0.0,0.0,0.22601293027401,9.4963960647583,0.0248522479087114,0.0758903026580811,0.0833333358168602,0.793700516223907,0.0,1.10064244270325,0.0660036280751228,0.0705091059207916,22.2144203186035,0.10472134500742,0.0,0.592878818511963,4.17220067977905,252.366012573242,3.0,2.55999994277954,2.0,29.4922218322754,4.0,1.0,22.6891918182373,4.0,12.0,603.797912597656,0.241781741380692,0.0,-0.0492496341466904,16.3718814849854,0.238095238095238,8.44444465637207,0.29264622926712,0.80820620059967,-0.0683171004056931,5.05785131454468,-0.356488287448883,10.000599861145,1.0,0.138562694191933,3.5816,15.9949207305908,0.0,0.453261315822601,0.568074822425842
InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,4.0,9.0,0.650079429149628,0.0,1.43704426288605,7.63888888888889,0.509409725666046,0.76800000667572,2.71106457710266,0.151374712586403,11.6196556091309,3.1640625,11.9967565536499,0.0534730888903141,30.21,0.709295392036438,0.282117545604706,1.6,0.622008442878723,5.0,126.555168151855,0.0,0.0,0.354353904724121,8.57438373565674,0.0332370921969414,0.0532932952046394,0.0833333358168602,1.65096366405487,2.0,0.0,0.0708615332841873,0.340491086244583,12.5489377975464,0.296813607215881,1.0,0.522722363471985,4.12385606765747,108.557960510254,2.0,2.23000001907349,0.0,15.6604595184326,1.0,0.0,8.99627590179443,2.0,11.0,256.529663085938,0.244870468974113,0.5,-0.141916289925575,7.63888883590698,0.0,3.1640625,0.34992054104805,0.0,-0.0294161457568407,1.60000002384186,-0.27420175075531,8.44211196899414,1.0,0.266850382089615,1.793,15.9977855682373,0.0,0.219913199543953,0.225014179944992
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,7.0,0.176012992858887,0.0,0.829344630241394,10.0833333333333,0.172992751002312,3.61999988555908,7.01965713500977,0.0370370373129845,3.19320702552795,3.39506172839506,11.9985628128052,0.0293107107281685,20.23,0.850539922714233,0.222222223877907,1.5625,1.15470051765442,6.0,314.313659667969,0.0,0.0,0.362385421991348,11.1922044754028,8.14897749279453e-09,0.015625,0.666666686534882,9.1254653930664,0.0,0.0,0.0955731347203255,0.221260190010071,51.3382377624512,0.450024336576462,,0.430033683776855,6.18343162536621,-247.17268371582,0.0,1.46000003814697,,77.8965454101562,1.0,,58.8057632446289,1.0,6.0,324.4423828125,0.226349651813507,0.0,-0.00179769203532487,10.0833330154419,0.0,3.3950617313385,0.823987007141113,0.0,-0.0553342513740063,1.5625,-0.809848010540009,0.0,0.0,0.171827271580696,4.6592,34.9729766845703,0.0,0.764585077762604,4.78273811665986e-08
InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,12.0,20.0,0.519128203392029,0.0,5.71068239212036,12.5347222222222,0.38795480132103,5.95599985122681,11.0974588394165,0.307846754789352,13.118483543396,4.75,11.8500003814697,0.0322993583977222,0.0,1.0,0.675262272357941,1.82082644628099,1.16105437278748,12.0,263.319549560547,0.0,0.0,0.0818469971418381,11.6682014465332,2.47956446486342e-08,0.111542902886868,0.372661560773849,13.0823335647583,0.0,0.0,0.208587795495987,0.0842571407556534,20.0,0.278654187917709,0.0,0.511210978031158,7.21006488800049,20.9487609863281,0.0,3.66000008583069,0.0,40.0,0.0,0.0,35.0,0.0,24.0,547.587890625,0.0,0.0,0.0,12.534722328186,0.0,4.75,0.480871766805649,0.0,0.0,1.82082641124725,-0.359364986419678,31.8787746429443,0.0,0.148047715425491,5.7372,12.1502704620361,0.0,0.602670907974243,3.38661266141571e-07
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InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,9.0,10.0,0.62299108505249,0.0,1.73710739612579,15.39,0.944361984729767,3.10800004005432,3.3189857006073,0.185395404696465,18.6121044158936,8.3232,11.8500003814697,0.046318493783474,52.32,0.886320114135742,0.203614637255669,5.12,0.811611413955688,12.0,208.016082763672,0.0,0.0,0.202907934784889,9.11202049255371,0.00319955265149474,0.0598527938127518,0.19245009124279,2.19251728057861,0.0,0.0,0.0484449155628681,0.194654867053032,20.9089260101318,0.126646891236305,1.0,0.528586685657501,4.8484673500061,135.721603393555,1.0,2.89000010490417,0.0,26.4911079406738,3.0,0.0,22.2656688690186,3.0,12.0,489.030456542969,0.295175641775131,0.5,-0.192517504096031,15.3900003433228,0.25,8.32320022583008,0.37700891494751,0.0,-0.101462237536907,5.11999988555908,-0.57148951292038,12.5101585388184,0.0,0.295127302408218,3.139,15.9959239959717,0.0,0.293393820524216,0.0698003470897675
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,4.0,10.0,0.55523282289505,0.0,0.702221035957336,9.09090909090909,0.431189507246017,2.23900008201599,2.58764219284058,0.0833333358168602,10.8244485855103,4.13265306122449,11.9989995956421,0.0333363898098469,55.05,0.96997231245041,0.107038088142872,2.21453287197232,0.636082768440247,6.0,153.966430664062,0.0,0.0,0.445908278226852,7.89644336700439,0.0310423951596022,0.0277777779847383,0.20412415266037,1.0,0.0,0.81649661064148,0.0237628296017647,0.201315388083458,13.6833953857422,0.391171395778656,1.0,0.427006334066391,3.60853624343872,38.2402267456055,0.0,1.78999996185303,0.0,16.8783874511719,3.0,0.0,14.5417680740356,1.0,6.0,335.7783203125,0.21725906431675,0.5,-0.0755610838532448,9.09090900421143,0.181818181818182,4.13265323638916,0.44476717710495,0.0,-0.027259599417448,2.21453285217285,-0.345402747392654,4.29827976226807,0.0,0.189124897122383,2.1266,16.0169315338135,0.0,0.160743087530136,0.214712738990784
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InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,2.0,8.0,0.522022187709808,0.262188702821732,1.59731233119965,9.55102040816327,0.530305743217468,1.74300003051758,2.66758871078491,0.219416096806526,14.8576555252075,4.02216066481994,11.9885187149048,0.0364881902933121,100.09,0.919603884220123,0.389442652463913,2.08333333333333,0.833333313465118,3.0,195.358596801758,0.125307783484459,0.0,0.29363676905632,9.28291416168213,0.114850655198097,0.0778684094548225,0.25,1.65096366405487,1.0,0.0,0.0824442580342293,0.231196448206902,22.1711368560791,0.153802171349525,0.0,0.453599065542221,3.41803908348083,18.0017509460449,2.0,1.57000005245209,0.0,19.2670211791992,3.0,0.0,19.3852005004883,3.0,10.0,375.859527587891,0.292477875947952,0.666666686534882,-0.1414924710989,9.55102062225342,0.142857142857143,4.02216053009033,0.477977842092514,0.200000002980232,0.140568628907204,2.08333325386047,-0.48556250333786,5.8319354057312,2.0,0.277896583080292,2.8345,31.9720726013184,1.0,0.213447719812393,0.9606574177742
InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.0,8.0,0.517927169799805,0.096225045621395,0.300349175930023,7.11111111111111,0.503750801086426,-0.976999998092651,1.85018289089203,0.260491460561752,7.17562103271484,2.72222222222222,11.9888429641724,0.0730818659067154,82.33,0.561959266662598,0.300349175930023,1.46938775510204,0.6910440325737,0.0,166.305541992188,0.0353553406894207,0.0,0.356599539518356,6.86338949203491,0.0308467857539654,0.0460565350949764,0.117851130664349,0.5,0.0,0.0,0.0264359842985868,0.356762915849686,12.4033708572388,0.354338616132736,0.0,0.48362872004509,3.16333985328674,12.3690395355225,1.0,1.12999999523163,2.0,12.2935647964478,6.0,1.0,7.98796224594116,6.0,0.0,193.864791870117,0.343413174152374,0.0,-0.219208955764771,7.11111116409302,0.111111111111111,2.72222232818604,0.482072830200195,1.41421353816986,-0.225979670882225,1.4693877696991,-0.468877822160721,1.41421353816986,1.0,0.413482546806335,-0.5666,16.0061416625977,0.0,0.182246178388596,0.133654549717903
InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,0.0,3.0,0.861524522304535,0.0,0.942031562328339,8.1,0.453589081764221,1.74500000476837,0.492799282073975,0.0,16.9228973388672,4.7603305785124,11.8999996185303,0.02741370908916,32.67,1.0,0.0,3.11111111111111,0.20412415266037,0.0,49.8679809570312,0.0,0.0,0.309441804885864,7.60989952087402,0.216658115386963,0.0,0.0,0.0,5.0,0.0,0.0,0.0853937044739723,11.4944448471069,0.377650827169418,0.0,0.519878208637238,3.34996628761292,260.385467529297,7.0,1.89999997615814,1.0,13.3289251327515,3.0,1.0,9.16273975372314,3.0,0.0,360.121429443359,0.0583857260644436,0.0,-0.0322740711271763,8.10000038146973,0.1,4.76033067703247,0.138475462794304,1.0,-0.0211227033287287,3.11111116409302,-0.0729067549109459,0.0,1.0,0.097317636013031,1.8718,15.9949178695679,0.0,0.100000001490116,1.20506715774536
InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,0.0,0.305461883544922,0.0,0.0,6.0,0.227404221892357,2.26300001144409,0.0,0.0,6.99841403961182,1.63265306122449,11.9978256225586,0.0334696136415005,0.0,0.822993159294128,0.0,5.33333333333333,1.56066012382507,0.0,174.294677734375,0.0,0.353553384542465,0.322975814342499,3.64201831817627,0.20616452395916,0.0,0.0,0.0,0.0,0.0,0.0,0.560049712657928,12.0081768035889,0.232183590531349,0.0,0.541836142539978,2.44442057609558,-97.6388702392578,1.0,1.24000000953674,0.0,7.50613260269165,0.0,0.0,0.0,0.0,0.0,206.530532836914,0.407212108373642,0.0,-0.154796242713928,6.0,0.2,1.63265311717987,0.694538116455078,0.0,0.112854935228825,5.33333349227905,-0.517055988311768,0.0,0.0,0.436948537826538,1.5182,19.0020332336426,0.0,0.178520336747169,0.490078747272491
InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,7.0,17.0,0.772379696369171,0.0,2.49775695800781,15.39,1.08429110050201,2.06800007820129,3.80089616775513,0.151374712586403,21.756519317627,7.69526627218935,11.8500003814697,0.0509343855082989,44.48,0.914397895336151,0.286596477031708,4.5,1.03025674819946,12.0,131.354034423828,0.0,0.0,0.248343825340271,9.92890167236328,0.130086913704872,0.0518340393900871,0.0833333358168602,2.779865026474,0.0,2.15939807891846,0.0656057596206665,0.0884008780121803,20.9089260101318,0.268588542938232,2.0,0.375478267669678,4.87375020980835,314.3671875,0.0,2.89000010490417,0.0,27.9928302764893,3.0,0.0,21.4945526123047,3.0,12.0,527.676391601562,0.316135227680206,0.0,-0.174412310123444,15.3900003433228,0.2,7.69526624679565,0.227620288729668,0.0,-0.00545046851038933,4.5,-0.319540560245514,15.9827899932861,0.0,0.102096647024155,3.4564,15.9959239959717,0.0,0.402750372886658,1.793177485466
InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,6.0,17.0,0.598881602287292,0.0,3.4858717918396,13.005,0.764833033084869,0.479000002145767,10.8864765167236,0.175925925374031,13.2812767028809,4.83555555555556,11.9933423995972,0.0367095209658146,60.16,0.802598297595978,0.445511013269424,1.98347107438017,1.33241188526154,9.0,191.959518432617,0.0,0.0,0.236165687441826,10.663480758667,0.0158297754824162,0.0642361119389534,0.601001560688019,13.8563365936279,0.0,2.41710042953491,0.129106134176254,0.153319329023361,19.9089260101318,0.219509214162827,0.0,0.516142010688782,5.59734344482422,94.6416931152344,0.0,2.77999997138977,0.0,38.321475982666,3.0,0.0,34.3729400634766,3.0,12.0,384.092041015625,0.26698899269104,0.0,-0.0760945007205009,13.0050001144409,0.0,4.83555555343628,0.40111842751503,0.0,-0.0419346615672112,1.98347103595734,-0.512269198894501,15.9953508377075,0.0,0.19644983112812,2.3526,15.9959230422974,0.0,0.597574770450592,0.20234315097332
InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,8.0,12.0,0.386602580547333,0.0,1.68282890319824,10.5155555555556,0.252600699663162,2.96199989318848,3.3854022026062,0.16666667163372,9.58565616607666,4.68,11.9985237121582,0.0247192140668631,0.0,1.0,0.262891709804535,2.75,0.910683631896973,10.0,263.705993652344,0.0,0.0,0.199553295969963,10.1340761184692,1.26604425076948e-06,0.0555555559694767,0.0833333358168602,2.52506470680237,0.0,0.0,0.0907718539237976,0.11203046143055,29.4255065917969,0.247473403811455,0.0,0.534995496273041,6.30665922164917,-97.5014877319336,0.0,2.55999994277954,0.0,25.8069496154785,0.0,0.0,21.8069496154785,0.0,12.0,429.910522460938,0.0506796278059483,0.0,-0.0164571460336447,10.5155553817749,0.0666666666666667,4.67999982833862,0.613397419452667,0.0,-2.13390758290188e-05,2.75,-0.400785267353058,13.6529321670532,0.0,0.121443696320057,4.6604,34.970157623291,0.0,0.544631123542786,1.24512689581024e-05
InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.0,3.0,0.828831434249878,0.0,0.0,8.0,0.522596776485443,0.698000013828278,0.333333343267441,0.0,17.1496906280518,3.9375,11.9886980056763,0.026158208027482,20.31,0.870856285095215,0.0,2.8125,0.5,0.0,56.8725624084473,0.0,0.0,0.445871531963348,8.0707540512085,0.146522060036659,0.0,0.16666667163372,0.0,0.0,1.44224953651428,0.0,0.315970867872238,9.13445663452148,0.31911039352417,0.0,0.449117839336395,4.32838153839111,218.51545715332,2.0,1.89999997615814,0.0,8.66418361663818,2.0,1.0,5.66418409347534,2.0,0.0,289.351226806641,0.195098370313644,0.0,-0.119906604290009,8.0,0.428571428571429,3.9375,0.171168550848961,0.0,-0.0183780789375305,2.8125,-0.107925593852997,1.0,0.0,0.278118669986725,0.8747,16.0059261322021,0.0,0.203090488910675,0.823475539684296
InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,5.0,0.702167451381683,0.0,0.0,5.0,0.4677894115448,-0.0439999997615814,0.0,0.0,5.33082818984985,4.0,11.9888439178467,0.0816201269626617,37.3,0.542404890060425,0.0,4.0,0.0,1.0,82.6456680297852,0.0,0.0,0.552758157253265,5.54275465011597,2.66947997040745e-09,0.0,0.0,0.0,0.0,0.0,0.0,0.325980395078659,6.54893827438354,0.215745434165001,0.0,0.411154180765152,3.27396249771118,112.19905090332,0.0,1.57000005245209,0.0,2.66418385505676,2.0,0.0,1.77446901798248,2.0,0.0,150.512130737305,0.203314870595932,0.0,-0.0672179237008095,5.0,0.25,4.0,0.297832548618317,0.0,-0.0898998230695724,4.0,-0.198418349027634,0.0,0.0,0.228288814425468,0.257,16.0060234069824,0.0,0.0,9.51264489401638e-09
InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,4.0,6.0,0.75165992975235,0.117851130664349,1.39961671829224,9.55102040816327,0.543814957141876,0.165000006556511,2.85722470283508,0.253436774015427,14.9632768630981,4.48148148148148,11.9884614944458,0.03273855894804,45.56,0.936812818050385,0.286596477031708,2.08333333333333,0.469416111707687,2.0,106.61009979248,0.0912870913743973,0.0,0.364450335502625,9.53282070159912,0.129186406731606,0.111313574016094,0.136082768440247,1.0,3.0,0.0,0.10412809252739,0.115846320986748,14.8544330596924,0.196609422564507,0.0,0.420169621706009,3.50734829902649,216.070602416992,3.0,2.00999999046326,1.0,17.8274803161621,4.0,1.0,16.0210056304932,4.0,6.0,402.165130615234,0.138038620352745,0.0,-0.0739396959543228,9.55102062225342,0.142857142857143,4.48148155212402,0.248340055346489,1.0,-0.054858572781086,2.08333325386047,-0.179670393466949,6.88320255279541,2.0,0.0949476137757301,1.8378,15.9949188232422,1.0,0.26916179060936,1.04766643047333
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,9.0,0.52634197473526,0.0,0.19245009124279,10.0,0.441353410482407,-0.790000021457672,1.48079812526703,0.0,7.68003511428833,4.7603305785124,11.9989995956421,0.0370988547801971,114.37,0.91252064704895,0.0,4.48,0.879652798175812,0.0,167.763046264648,0.0,0.0,0.328821033239365,7.2362585067749,0.183515906333923,0.0,0.16666667163372,0.0,0.0,0.5,0.0,0.231578692793846,14.1233472824097,0.306147426366806,0.0,0.432414561510086,3.15979909896851,18.6599063873291,0.0,0.800000011920929,1.0,13.1006908416748,7.0,1.0,11.8469696044922,5.0,0.0,323.202056884766,0.157858401536942,0.0,-0.0916610360145569,10.0,0.444444444444444,4.76033067703247,0.473658055067062,2.37841415405273,-0.145895257592201,4.48000001907349,-0.397176384925842,0.0,0.0,0.237160116434097,-0.1611,16.0169334411621,0.0,0.193169504404068,0.949711680412292
InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,0.0,3.0,0.850013792514801,0.078567422926426,2.7225456237793,9.2421875,1.07136154174805,0.861999988555908,5.36710071563721,0.37359693646431,22.977725982666,3.53875236294896,11.9944229125977,0.0502603240311146,56.94,0.894228875637054,0.648104131221771,1.546875,0.894173979759216,0.0,67.7417373657227,0.0430331490933895,0.0,0.234623789787292,10.0911874771118,0.0964590460062027,0.219020053744316,0.191638320684433,2.80396580696106,6.0,0.0,0.315344512462616,0.149167090654373,15.4399518966675,0.239372238516808,0.0,0.532084286212921,5.55966711044312,316.169616699219,6.0,2.11999988555908,0.0,23.1880264282227,2.0,1.0,16.3570995330811,3.0,15.0,403.881256103516,0.229221642017365,0.0,-0.166599407792091,9.2421875,0.0,3.53875231742859,0.149986207485199,1.0,-0.0481136068701744,1.546875,-0.18904335796833,8.9062271118164,3.0,0.109640255570412,1.2951,14.0089263916016,3.0,0.47747141122818,0.877125680446625
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,4.0,7.0,0.583696901798248,0.0,0.333333343267441,6.125,0.34376448392868,0.901000022888184,1.13807117938995,0.0833333358168602,6.31924200057983,2.52,11.8500003814697,0.0468066595494747,26.02,0.939196586608887,0.16666667163372,1.8,0.577350258827209,6.0,145.794570922852,0.0,0.0,0.51353257894516,8.33563137054443,0.00166071439161897,0.0277777779847383,0.0,0.333333343267441,0.0,0.0,0.0475345477461815,0.210716232657433,16.0727424621582,0.353258341550827,,0.495234131813049,5.52943229675293,58.6233940124512,0.0,1.89999997615814,,11.2358455657959,1.0,,4.11792278289795,1.0,6.0,328.918426513672,0.0410009883344173,0.0,-0.0123502882197499,6.125,0.0,2.51999998092651,0.416303128004074,0.0,-0.0010634494246915,1.79999995231628,-0.245179027318954,5.65685415267944,0.0,0.111129604279995,1.9222,34.9688529968262,0.0,0.285207271575928,0.00871196575462818
InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,14.0,21.0,0.76056045293808,0.0,4.03773736953735,22.68,1.22920250892639,6.34200000762939,7.260573387146,0.287457466125488,35.5990028381348,12.0,11.9932527542114,0.0381019562482834,13.67,0.979337513446808,0.22488921880722,6.76,1.35956633090973,15.0,177.325836181641,0.0,0.0,0.212925404310226,12.8652935028076,0.0639764741063118,0.0919278040528297,0.224513411521912,6.53404712677002,1.0,2.81658959388733,0.0573041327297688,0.0467898212373257,29.1344566345215,0.126888826489449,1.0,0.292304009199142,5.54172658920288,385.935485839844,3.0,4.09999990463257,0.0,42.2176513671875,1.0,1.0,44.1624603271484,1.0,18.0,725.284790039062,0.246040821075439,0.0,-0.140002518892288,22.6800003051758,0.266666666666667,12.0,0.239439532160759,0.0,0.134300261735916,6.76000022888184,-0.386977314949036,29.4478054046631,0.0,0.0761179253458977,4.579,15.9949216842651,0.0,0.78515750169754,1.76222217082977
InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,4.0,12.0,0.451959013938904,0.0,1.18122553825378,10.0833333333333,0.450024515390396,1.91999995708466,1.94267082214355,0.0833333358168602,7.68003511428833,4.296875,11.9989995956421,0.0529701076447964,85.95,0.682330310344696,0.096225045621395,2.77777777777778,1.0,5.0,211.696594238281,0.0,0.0,0.329093456268311,8.03500938415527,2.08967730941367e-06,0.0277777779847383,0.333333343267441,1.31037068367004,0.0,0.0,0.0263114888221025,0.291860789060593,15.4578638076782,0.235027208924294,0.0,0.50737726688385,3.52197456359863,-37.1144332885742,0.0,1.67999994754791,0.0,17.989107131958,3.0,0.0,12.8229207992554,2.0,6.0,263.569702148438,0.253664493560791,0.0,-0.106612525880337,10.0833330154419,0.166666666666667,4.296875,0.548040986061096,0.0,0.0082709826529026,2.77777767181396,-0.545695245265961,7.06555128097534,0.0,0.266848087310791,0.4815,16.016996383667,0.0,0.240780279040337,1.5642288417439e-05
InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,5.0,0.573187172412872,0.0,0.0,5.0,0.423303842544556,0.617999970912933,0.0,0.0,5.46603488922119,2.25,11.9965486526489,0.0685824230313301,44.08,0.712235867977142,0.0,4.0,0.40824830532074,1.0,132.001022338867,0.0,0.0,0.467325210571289,5.97241115570068,6.61328476780909e-06,0.0,0.0,0.0,0.0,0.5,0.0,0.297137260437012,6.13445711135864,0.257250756025314,0.0,0.524428069591522,4.28852653503418,45.2694244384766,0.0,1.57000005245209,0.0,2.49827718734741,2.0,0.0,0.0,2.0,0.0,220.27424621582,0.0985980704426765,0.0,-0.054764349013567,5.0,0.25,2.25,0.426812797784805,0.0,-0.00116690469440073,4.0,-0.315205067396164,1.0,0.0,0.179498732089996,0.7077,15.9979419708252,0.0,0.0645497217774391,2.56277835433139e-05
InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,0.0,3.0,0.852375507354736,0.0,0.469913214445114,7.11111111111111,0.393790990114212,1.27799999713898,1.30473780632019,0.0833333358168602,14.7364835739136,3.2396694214876,11.9989995956421,0.0258718300610781,32.67,1.0,0.142258897423744,1.70414201183432,0.402368932962418,0.0,51.1419525146484,0.0,0.0,0.346630871295929,8.08025741577148,0.135943800210953,0.0645497217774391,0.117851130664349,0.0,4.0,1.0,0.0934172347187996,0.104547642171383,10.4944448471069,0.30475652217865,0.0,0.486694008111954,3.34796524047852,244.148834228516,4.0,1.78999996185303,1.0,11.3289251327515,3.0,1.0,6.16246128082275,3.0,0.0,346.432739257812,0.0560911558568478,0.0,-0.0289624854922295,7.11111116409302,0.111111111111111,3.23966932296753,0.147624477744102,1.0,-0.0169413592666388,1.70414197444916,-0.0682013854384422,2.14913988113403,1.0,0.173909738659859,1.4801,16.0168170928955,1.0,0.264223843812943,0.737552106380463
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.0,4.0,0.670984447002411,0.0,0.0,5.0,0.305615842342377,0.816999971866608,0.0,0.0,7.51724195480347,4.0,11.988787651062,0.0501265600323677,17.07,0.846189558506012,0.0,4.0,0.0,2.0,115.928985595703,0.0,0.0,0.654359757900238,5.93626642227173,0.0339906886219978,0.0,0.0,0.0,0.0,0.0,0.0,0.312191158533096,5.77446889877319,0.178401812911034,0.0,0.433073997497559,3.37411117553711,120.493110656738,0.0,1.78999996185303,0.0,2.33209204673767,1.0,0.0,1.33209192752838,1.0,0.0,298.155792236328,0.138594746589661,0.0,-0.0584019608795643,5.0,0.25,4.0,0.329015552997589,0.0,0.0135728493332863,4.0,-0.149857968091965,0.0,0.0,0.22631847858429,0.7614,16.0059242248535,0.0,0.0,0.142684757709503
InChI%3D1S%2FC15H17N5O%2Fc1-2-21-9-8-12-13%2811-6-4-3-5-7-11%2919-15%2816%2920-14%2812%2917-10-18-20%2Fh3-7%2C10H%2C2%2C8-9H2%2C1H3%2C%28H2%2C16%2C19%29,5.0,6.0,0.743716657161713,0.117851130664349,3.68484306335449,15.8790170132325,1.48249936103821,1.74800002574921,7.37294006347656,0.283505767583847,29.6997604370117,7.51300728407908,11.8500003814697,0.0491730161011219,79.06,0.88834536075592,0.469534516334534,3.50459707950243,0.946699976921082,5.0,158.444290161133,0.0456435456871986,0.0,0.191077455878258,11.4243593215942,0.108411200344563,0.102765679359436,0.330933094024658,5.45069169998169,2.0,0.791184723377228,0.146612524986267,0.0950322076678276,23.5744094848633,0.419183641672134,1.0,0.37979194521904,4.85898208618164,301.350189208984,4.0,2.45000004768372,0.0,35.0462913513184,4.0,1.0,35.5445671081543,5.0,16.0,549.209533691406,0.397951990365982,0.0,-0.272665917873383,15.8790168762207,0.217391304347826,7.51300716400146,0.256283342838287,1.88988161087036,-0.0286766160279512,3.50459718704224,-0.510866403579712,13.6788063049316,2.0,0.163799896836281,1.7829,15.9949207305908,3.0,0.510628163814545,1.55899429321289
InChI%3D1S%2FC14H19N3S%2Fc1-16%282%299-10-17%2812-13-6-5-11-18-13%2914-7-3-4-8-15-14%2Fh3-8%2C11H%2C9-10%2C12H2%2C1-2H3,7.0,7.0,0.690394163131714,0.144337564706802,2.00300645828247,14.409972299169,0.819699823856354,1.11800003051758,2.79239320755005,0.20412415266037,28.3309326171875,7.55555555555556,11.9883604049683,0.0362689346075058,48.81,0.967970848083496,0.117851130664349,4.89795918367347,0.945705771446228,6.0,171.957656860352,0.117851130664349,0.0,0.259100258350372,11.0121641159058,0.10632748156786,0.108178533613682,0.0833333358168602,0.333333343267441,0.0,0.730296730995178,0.04837891086936,0.0917294695973396,25.2077178955078,0.35393363237381,0.0,0.332402288913727,5.79819917678833,211.493026733398,3.0,2.55999994277954,0.0,23.4705638885498,2.0,2.0,24.8352375030518,3.0,11.0,537.619079589844,0.261262387037277,0.0,-0.186852395534515,14.4099721908569,0.315789473684211,7.55555534362793,0.309605836868286,0.63245552778244,0.0686743706464767,4.89795923233032,-0.367592692375183,7.41553068161011,2.0,0.109193965792656,1.2942,31.9720726013184,0.0,0.735766172409058,1.33384573459625
InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.0,6.0,0.572290599346161,0.0,0.0,9.0,0.612153291702271,0.479000002145767,0.804737865924835,0.0,9.3802423477173,4.83950617283951,11.9989995956421,0.0537765324115753,76.75,0.648137748241425,0.0,3.55555555555556,0.5,0.0,150.896926879883,0.0,0.0,0.312691181898117,7.05300521850586,0.109186917543411,0.0,0.16666667163372,0.0,0.0,0.0,0.0,0.218265235424042,13.1309461593628,0.295676589012146,0.0,0.38401797413826,3.18545818328857,51.008617401123,2.0,1.12999999523163,1.0,12.0867547988892,5.0,1.0,10.5847434997559,5.0,0.0,228.664596557617,0.266876935958862,0.0,-0.13503660261631,9.0,0.5,4.83950614929199,0.427709370851517,1.0,-0.0157875139266253,3.55555558204651,-0.457501322031021,0.81649661064148,0.0,0.233528703451157,0.4321,18.998405456543,0.0,0.120710678398609,0.520087659358978
InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,8.0,6.0,0.371864497661591,0.0,2.3177433013916,15.39,0.389825314283371,4.05600023269653,7.53105354309082,0.16666667163372,11.9388628005981,6.18549346016647,11.9985179901123,0.0244131200015545,0.0,1.0,0.262891709804535,3.98615916955017,2.37293410301208,10.0,406.167053222656,0.0,0.288675129413605,0.124397866427898,13.3603820800781,0.156978890299797,0.0555555559694767,0.38490018248558,3.34162521362305,0.0,0.0,0.095069095492363,0.265073329210281,57.5637664794922,0.20881924033165,0.0,0.495589077472687,6.19721698760986,-165.710800170898,0.0,2.45000004768372,0.0,47.5173721313477,0.0,0.0,55.3243217468262,0.0,12.0,646.623291015625,0.181655734777451,0.0,-0.0869998782873154,15.3900003433228,0.15,6.18549346923828,0.628135502338409,0.0,0.012772997841239,3.98615908622742,-0.658474028110504,15.6241292953491,0.0,0.306619226932526,6.4955,34.9729804992676,1.0,2.48497605323792,1.69161534309387
InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,0.0,5.0,0.574454963207245,0.0,2.39103484153748,15.39,1.27315032482147,-1.40199995040894,4.2277512550354,0.136082768440247,26.0073127746582,7.1358024691358,11.994402885437,0.0521292798221111,108.2,0.537810921669006,0.368390560150146,5.12,1.56294882297516,0.0,225.866973876953,0.0,0.0,0.156540989875793,8.95776844024658,0.12292892485857,0.0500000007450581,0.0,1.19055080413818,1.0,0.0,0.0781284347176552,0.118181943893433,23.5378284454346,0.204955264925957,0.0,0.436175614595413,4.39067077636719,79.0370941162109,7.0,1.78999996185303,2.0,28.5945777893066,6.0,2.0,25.8980331420898,6.0,0.0,285.454467773438,0.753251075744629,0.0,-0.441086739301682,15.3900003433228,0.2,7.13580226898193,0.425545006990433,0.872871577739716,0.321773022413254,5.11999988555908,-0.94312483072281,7.64750289916992,2.0,0.283178865909576,-1.8507,15.9979333877563,0.0,0.586748540401459,1.36022317409515
InChI%3D1S%2FC10H14N2O4S%2Fc1-9-3-5-10%286-4-9%2917%2814%2C15%2916-8-7-12%282%2911-13%2Fh3-6H%2C7-8H2%2C1-2H3,4.0,10.0,0.63087123632431,0.0,1.8101714849472,15.0588235294118,0.777848601341248,-0.549000024795532,3.5672926902771,0.0833333358168602,25.3148975372314,6.80529300567108,11.9989995956421,0.0284624453634024,84.42,0.982507109642029,0.125,5.0176,1.77216470241547,5.0,187.749526977539,0.0,0.20412415266037,0.21465077996254,11.0185842514038,0.0634792968630791,0.0277777779847383,0.348461717367172,0.333333343267441,0.0,1.0433896780014,0.0518641658127308,0.241118758916855,26.9456043243408,0.172314301133156,1.0,0.491323292255402,3.18716621398926,133.129776000977,2.0,1.78999996185303,1.0,31.0499267578125,6.0,1.0,24.6576347351074,6.0,6.0,499.7314453125,0.343363165855408,1.10520946979523,-0.219436481595039,15.0588235855103,0.352941176470588,6.80529308319092,0.36912876367569,1.0,-0.00254242424853146,5.01760005950928,-0.455126613378525,5.67068290710449,0.0,0.297354847192764,2.3943,31.9720726013184,0.0,0.728383183479309,0.879221975803375
InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-7-11%282%2916%2828%2822%2C23%2924%298-14%2810%2919-20-15-9-17%2829%2825%2C26%2927%2912-5-3-4-6-13%2812%2918%2815%2921%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,6.0,27.0,0.479322135448456,0.0,5.13764667510986,23.6586888657648,1.17168605327606,-0.305999994277954,14.8453550338745,0.184249803423882,32.0613136291504,8.859375,11.9989995956421,0.0390867739915848,172.62,0.817783117294312,0.438664078712463,5.25777777777778,4.23710632324219,12.0,354.538330078125,0.0,0.577350258827209,0.11695221811533,12.5949869155884,0.0134517187252641,0.0666533038020134,1.18675184249878,10.5928373336792,0.0,4.14073944091797,0.149838209152222,0.120880961418152,47.3967666625977,0.206430405378342,0.0,0.487982630729675,5.8050422668457,-28.1598300933838,0.0,2.23000001907349,1.0,68.0492248535156,7.0,0.0,68.7629470825195,9.0,12.0,556.84228515625,0.590812921524048,0.0,-0.255143344402313,23.6586894989014,0.129032258064516,8.859375,0.520677864551544,0.0,0.0686078891158104,5.25777769088745,-1.27277863025665,16.8899765014648,0.0,0.315589606761932,3.9196,31.9735279083252,0.0,1.46147859096527,0.331658512353897
InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,5.0,12.0,0.800451397895813,0.078567422926426,10.1862277984619,33.884214910454,3.02106618881226,2.32800006866455,21.8372764587402,0.492096543312073,63.8826942443848,14.6319444444444,11.8999996185303,0.0404082536697388,118.98,0.852321147918701,1.11555051803589,6.43681025275899,2.90588569641113,10.0,194.667190551758,0.0416666679084301,0.0,0.099928416311741,11.7665977478027,0.121963925659657,0.277948379516602,0.862055361270905,28.4149227142334,7.0,13.6887922286987,0.577194035053253,0.0778286159038544,51.6901969909668,0.403928399085999,7.0,0.489380896091461,4.87895727157593,586.203430175781,5.0,3.88000011444092,0.0,97.4848098754883,9.0,1.0,100.837020874023,9.0,16.0,831.471496582031,1.4899822473526,2.34948968887329,-0.841692209243774,33.8842163085938,0.204081632653061,14.6319446563721,0.199548572301865,0.333333343267441,0.250449061393738,6.43681001663208,-0.753136873245239,35.1200637817383,3.0,0.293956637382507,4.3232,16.0029983520508,8.0,1.58789002895355,2.98032379150391
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InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,0.0,3.0,0.753699541091919,,,5.0,0.316666394472122,0.23199999332428,,,8.17724227905273,2.25,11.9938325881958,0.0404347293078899,41.11,1.0,,4.0,,0.0,85.6302490234375,,,0.427681505680084,5.12611818313599,0.0666090250015259,,,0.0,0.0,0.0,,0.163119152188301,6.49444532394409,0.130730032920837,0.0,0.3325355052948,3.32837200164795,176.4052734375,0.0,1.35000002384186,1.0,2.33209204673767,2.0,0.0,0.0,2.0,0.0,347.665771484375,0.125866964459419,0.0,-0.0210136231034994,5.0,0.0,2.25,0.246300488710403,1.0,0.00920144189149141,4.0,-0.103483006358147,0.0,0.0,0.125091403722763,0.7317,15.9949159622192,0.0,,0.28780397772789
InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,4.0,7.0,0.567808628082275,0.0,2.05220913887024,17.0526315789474,0.868450582027435,3.21099996566772,2.72201633453369,0.0833333358168602,24.5489330291748,9.8336483931947,11.9985179901123,0.044395063072443,43.37,0.751940965652466,0.107038088142872,6.81656804733728,0.945705771446228,5.0,264.315155029297,0.0,0.0,0.216754674911499,10.3081569671631,0.0440168380737305,0.0277777779847383,0.0833333358168602,0.685006737709045,3.0,0.0,0.0320644564926624,0.169248566031456,36.3344345092773,0.138064563274384,0.0,0.488723665475845,3.77535319328308,82.9393615722656,7.0,2.45000004768372,0.0,28.8810997009277,2.0,1.0,30.6373195648193,3.0,6.0,459.8642578125,0.373131155967712,0.0,-0.168569728732109,17.0526313781738,0.473684210526316,9.83364868164062,0.432191401720047,0.0,0.125722497701645,6.81656789779663,-0.661027073860168,10.6466913223267,0.0,0.258930623531342,2.0432,34.970157623291,0.0,0.36873984336853,0.773686528205872
InChI%3D1S%2FC9H8N4O2S%2Fc1-13%2812-15%299%2814%2911-8-10-6-4-2-3-5-7%286%2916-8%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%2C14%29,0.0,15.0,0.566368699073792,0.096225045621395,1.99130082130432,12.4567474048443,0.695002675056458,1.67499995231628,3.75915741920471,0.287457466125488,15.7168626785278,5.55765595463138,11.9962682723999,0.0385173857212067,106.39,0.895845413208008,0.397697448730469,3.02972651605232,1.00886201858521,4.0,215.633178710938,0.0684653222560883,0.0,0.272187381982803,10.8606195449829,0.0255394876003265,0.137453347444534,0.25,2.67269611358643,0.0,0.970983564853668,0.165573254227638,0.197726115584373,25.1166439056396,0.11290979385376,0.0,0.459334760904312,3.32342195510864,66.0067672729492,0.0,1.67999994754791,2.0,29.4144744873047,6.0,1.0,25.2457790374756,7.0,10.0,445.479858398438,0.232532426714897,0.0,-0.187744572758675,12.4567470550537,0.176470588235294,5.55765581130981,0.433631271123886,1.5,-0.151890367269516,3.02972650527954,-0.53211784362793,5.61932992935181,1.0,0.259288936853409,2.455,31.9720726013184,0.0,0.508522272109985,0.389075338840485
InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.0,0.0,0.715612828731537,0.117851130664349,0.117851130664349,5.14285714285714,0.521122515201569,-0.0450000017881393,0.471404522657394,0.235702261328697,15.8520698547363,1.85185185185185,11.9985370635986,0.0407960750162601,56.62,0.947972476482391,0.117851130664349,0.96,0.471404522657394,0.0,92.569091796875,0.0645497217774391,0.0,0.40080863237381,9.49644947052002,0.097863033413887,0.151152268052101,0.16666667163372,0.0,0.0,0.5,0.0866025388240814,0.170866325497627,13.847728729248,0.439080744981766,0.0,0.368759423494339,6.20124530792236,140.365570068359,2.0,1.57000005245209,0.0,10.1755409240723,2.0,1.0,0.0,3.0,5.0,308.568603515625,0.166126951575279,0.0,-0.149864181876183,5.14285707473755,0.0,1.85185182094574,0.284387171268463,0.5,-0.0210218951106071,0.959999978542328,-0.207095995545387,1.0,1.0,0.14726722240448,0.7088,31.972677230835,1.0,0.355779260396957,0.493934690952301
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%29,7.0,14.0,0.625548720359802,0.0,2.09264492988586,11.484375,0.768179535865784,2.29200005531311,3.97108125686646,0.151374712586403,15.2612771987915,5.36507936507936,11.8500003814697,0.0428197979927063,41.82,0.810676217079163,0.251375645399094,2.76543209876543,0.75809121131897,8.0,169.08561706543,0.0,0.0,0.264996498823166,9.70891571044922,0.0762230679392815,0.0518340393900871,0.136082768440247,3.14734530448914,0.0,1.01626551151276,0.0675251036882401,0.230691328644753,16.9089260101318,0.26811695098877,1.0,0.397872269153595,4.77080821990967,113.384498596191,0.0,2.45000004768372,1.0,23.1587371826172,3.0,0.0,18.9928302764893,3.0,11.0,366.065521240234,0.27905410528183,0.5,-0.258491635322571,11.484375,0.125,5.36507940292358,0.374451279640198,0.0,-0.0879223123192787,2.76543211936951,-0.459829568862915,11.1401453018188,0.0,0.283342331647873,2.7624,15.995922088623,0.0,0.255252510309219,0.842664301395416
InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,3.0,9.0,0.68294233083725,0.117851130664349,1.23621129989624,6.69421487603306,0.715079665184021,1.14199995994568,2.23966002464294,0.234708055853844,10.3912420272827,2.56,11.8500003814697,0.0701298788189888,38.69,0.649886846542358,0.330230087041855,1.2409972299169,0.622008442878723,6.0,112.271202087402,0.0294627826660872,0.0,0.344112575054169,7.54720163345337,0.016303401440382,0.0580769516527653,0.0833333358168602,1.65096366405487,0.0,0.0,0.058547168970108,0.207999840378761,12.3234071731567,0.280775666236877,2.0,0.438888520002365,4.73680686950684,129.561004638672,1.0,1.89999997615814,0.0,12.9925518035889,3.0,0.0,7.77074480056763,3.0,6.0,230.127166748047,0.358482718467712,0.447213590145111,-0.242228090763092,6.69421482086182,0.0,2.55999994277954,0.31705766916275,0.0,-0.0559304244816303,1.24099719524384,-0.331977516412735,6.89817905426025,1.0,0.215978667140007,1.1209,15.996919631958,0.0,0.192386731505394,0.103418245911598
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,5.0,6.0,0.488161414861679,0.0,0.20412415266037,5.14285714285714,0.188867583870888,1.60399997234344,0.40824830532074,0.102062076330185,5.88603496551514,2.34375,11.8500003814697,0.0308095030486584,0.0,1.0,0.102062076330185,1.5,0.288675129413605,6.0,144.174957275391,0.0,0.0,0.337058454751968,8.19937992095947,2.66106003898869e-09,0.0320750139653683,0.0,0.0,0.0,0.0,0.0363696478307247,0.187653392553329,14.7127532958984,0.469931423664093,,0.524328827857971,5.88618183135986,-6.66940498352051,0.0,2.00999999046326,,8.90347480773926,0.0,,2.95173740386963,0.0,6.0,281.680511474609,0.0253398139029741,0.0,-0.00822960771620274,5.14285707473755,0.0,2.34375,0.511838614940643,0.0,-0.000310150673612952,1.5,-0.198028191924095,3.04182171821594,0.0,0.101906009018421,2.34,34.9688529968262,0.0,0.188982233405113,1.15243965481682e-08
InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,0.0,4.0,0.693707227706909,0.235702261328697,1.96641004085541,16.3718820861678,1.69274306297302,-0.250999987125397,2.52201461791992,0.367851138114929,32.8705558776855,8.44444444444444,11.9985609054565,0.0537061728537083,220.4,0.829704642295837,0.308222562074661,5.7315296566077,1.21886551380157,0.0,181.962493896484,0.246399641036987,0.0,0.128129065036774,10.9036626815796,0.120347782969475,0.284187465906143,0.117851130664349,2.12515473365784,1.0,0.0,0.277662605047226,0.0776097401976585,41.2631645202637,0.322161138057709,0.0,0.525991201400757,5.40211343765259,230.155303955078,4.0,1.24000000953674,0.0,36.5402870178223,9.0,0.0,36.0811233520508,11.0,10.0,492.911163330078,0.400347799062729,0.0,-0.288302630186081,16.3718814849854,0.380952380952381,8.44444465637207,0.306292772293091,0.0,0.00632217526435852,5.731529712677,-0.747397303581238,5.34212827682495,2.0,0.14423705637455,1.2275,31.9742660522461,4.0,0.57284140586853,1.50394523143768
InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.0,3.0,0.628391563892365,0.0,0.394337564706802,10.0,0.732050776481628,-1.49500000476837,0.603553414344788,0.0,16.7896919250488,5.76,11.9963550567627,0.0430341176688671,93.07,0.716040670871735,0.0,5.53086419753086,0.569035589694977,0.0,143.414581298828,0.0,0.0,0.283540487289429,9.13381862640381,0.108524732291698,0.0,0.235702261328697,1.0,2.0,0.365148365497589,0.0,0.236818790435791,18.036678314209,0.216204792261124,0.0,0.367802113294601,4.083909034729,99.1001663208008,3.0,1.67999994754791,0.0,12.6070861816406,2.0,0.0,10.4474334716797,3.0,0.0,276.341094970703,0.267620921134949,0.0,-0.100243918597698,10.0,0.555555555555556,5.76000022888184,0.371608406305313,0.0,0.0223692487925291,5.53086423873901,-0.432908773422241,2.40685200691223,0.0,0.295259267091751,-1.51,31.9720706939697,1.0,0.170555755496025,0.864783704280853
InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,17.0,52.0,0.508172631263733,0.0,9.19588184356689,41.6288088642659,2.19073748588562,1.7610000371933,22.2847156524658,0.427491962909698,44.7465896606445,18.0697278911565,11.8500003814697,0.0511205568909645,300.12,0.821594297885895,0.787201344966888,10.5024005486968,5.53934621810913,30.0,584.079650878906,0.0,0.577350258827209,0.0701452046632767,12.9514112472534,0.00349796004593372,0.147771224379539,1.34550678730011,18.88157081604,0.0,0.0,0.211281001567841,0.0689190328121185,72.9166793823242,0.0804443135857582,0.0,0.390039324760437,5.68001699447632,19.4111976623535,0.0,3.22000002861023,5.0,112.312637329102,14.0,0.0,117.219635009766,16.0,30.0,975.701110839844,0.799734055995941,0.0,-0.212200790643692,41.6288070678711,0.157894736842105,18.0697269439697,0.491827338933945,0.0,-0.193650022149086,10.5024003982544,-2.12027263641357,39.8838005065918,0.0,0.298490583896637,8.5472,31.9730758666992,0.0,1.86473214626312,0.273743450641632
InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,4.0,7.0,0.799817323684692,0.096225045621395,3.19776630401611,20.7270408163265,1.84574687480927,1.05599999427795,4.62159204483032,0.417703211307526,41.0854187011719,11.1111111111111,11.8999996185303,0.0422254353761673,79.87,0.89838969707489,0.490369111299515,6.84297520661157,1.21886551380157,5.0,138.891632080078,0.0322748608887196,0.0,0.17017275094986,9.4650993347168,0.0741874650120735,0.176365107297897,0.117851130664349,1.20342600345612,4.0,0.854574024677277,0.154757931828499,0.090940110385418,29.3488788604736,0.401479572057724,1.0,0.539239346981049,4.3419451713562,416.041076660156,10.0,2.77999997138977,1.0,37.1250495910645,4.0,2.0,31.1003189086914,5.0,11.0,623.324584960938,0.561092436313629,0.111111111938953,-0.313222765922546,20.7270412445068,0.285714285714286,11.1111106872559,0.20018270611763,1.4633172750473,-0.06329395622015,6.84297513961792,-0.46196374297142,11.4403142929077,2.0,0.165755107998848,1.7483,15.9959297180176,1.0,0.607871890068054,1.27687621116638
InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.0,3.0,0.711149454116821,0.0,1.40857458114624,11.484375,0.928099870681763,0.188999995589256,2.49206042289734,0.20412415266037,28.703311920166,5.915,11.8999996185303,0.0405623838305473,82.33,0.90384292602539,0.131094351410866,3.5,0.606493055820465,0.0,138.591461181641,0.0,0.0,0.28964227437973,13.1162538528442,0.0914716795086861,0.0912870913743973,0.117851130664349,0.0,0.0,0.0,0.0787234753370285,0.0859243348240852,29.5244197845459,0.171518296003342,2.0,0.44514411687851,5.98605394363403,202.620483398438,8.0,1.78999996185303,0.0,31.5990962982178,6.0,2.0,27.5719432830811,6.0,0.0,433.666931152344,0.516918659210205,0.0,-0.282930165529251,11.484375,0.1875,5.91499996185303,0.288850516080856,0.0,0.335050463676453,3.5,-0.376970142126083,2.74635624885559,2.0,0.148180171847343,0.4597,31.973072052002,0.0,0.721074879169464,0.980409979820251
InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,4.0,0.639153897762299,0.0,0.0,5.0,0.229512482881546,2.34800004959106,0.0,0.0,8.74565601348877,2.25,11.8900003433228,0.0301230512559414,0.0,1.0,0.0,4.0,0.40824830532074,1.0,129.977279663086,0.0,0.0,0.274197518825531,7.23342752456665,0.0280466750264168,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.171055272221565,5.0,0.380312919616699,0.0,0.577608168125153,5.24886846542358,100.246879577637,0.0,2.00999999046326,0.0,2.0,0.0,0.0,0.0,0.0,0.0,360.201446533203,0.00146101729478687,0.0,-0.000482969044242054,5.0,0.25,2.25,0.360846072435379,0.0,-7.99172357801581e-06,4.0,-0.129575490951538,1.0,0.0,0.0612239465117455,1.7485,12.1100559234619,0.0,0.20412415266037,0.12094546854496
InChI%3D1S%2FC16H23NO6%2Fc1-9-13%2818%2923-11-5-7-17-6-4-10%2812%2811%2917%298-22-14%2819%2916%283%2C21%2915%289%2C2%2920%2Fh4%2C9%2C11-12%2C20-21H%2C5-8H2%2C1-3H3,0.0,3.0,0.738636314868927,0.19245009124279,3.45383548736572,17.8112,1.7798079252243,0.0179999992251396,14.3357944488525,0.383276641368866,32.8717613220215,6.06375,11.9961776733398,0.0355360470712185,97.5,0.769613325595856,0.594116032123566,2.80612244897959,2.87230467796326,1.0,137.375671386719,0.127240225672722,0.288675129413605,0.159876197576523,10.6528272628784,0.15266127884388,0.225366085767746,2.18678307533264,5.68821859359741,3.0,4.92707490921021,0.301487296819687,0.123063117265701,28.0068016052246,0.237161755561829,2.0,0.5180544257164,5.16755723953247,250.859771728516,4.0,2.45000004768372,0.0,55.6848983764648,6.0,1.0,53.1272735595703,6.0,0.0,404.517303466797,0.828177630901337,2.16654777526855,-0.375443369150162,17.8111991882324,0.0,6.06374979019165,0.261363714933395,0.0,-0.0446508452296257,2.80612254142761,-0.629778444766998,9.94646644592285,3.0,0.296647399663925,-0.240499999999999,16.0008010864258,3.0,1.50612664222717,1.81449615955353
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InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,0.0,6.0,0.647050440311432,0.0721687823534012,5.81146240234375,19.3222354340071,1.44193518161774,1.02100002765656,23.1628379821777,0.42502373456955,32.5257949829102,6.25,11.8999996185303,0.0431670360267162,94.83,0.650982141494751,1.11664521694183,2.48601989116157,3.17036509513855,5.0,216.520812988281,0.0721687823534012,0.321975260972977,0.176106959581375,12.7961540222168,0.141013249754906,0.33823236823082,1.78144609928131,6.86643552780151,6.0,3.99719643592834,0.772049725055695,0.0948407351970673,29.8723449707031,0.185929581522942,0.0,0.505244076251984,4.53787565231323,180.419418334961,6.0,3.22000002861023,0.0,64.8661346435547,5.0,0.0,60.4200325012207,5.0,0.0,399.352203369141,0.522666752338409,0.0,-0.116196513175964,19.3222351074219,0.0689655172413793,6.25,0.352949559688568,0.0,0.0700110420584679,2.48601984977722,-0.786539018154144,20.1967220306396,0.0,0.19003514945507,1.5576,15.9989414215088,4.0,2.16621994972229,1.94034457206726
InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,4.0,18.0,0.49668288230896,0.117851130664349,3.30791139602661,13.9591836734694,0.665355145931244,3.32699990272522,6.46119165420532,0.274971663951874,14.9216556549072,5.78,11.9962186813354,0.0484735853970051,118.68,0.78807258605957,0.544827580451965,2.88,1.3717850446701,7.0,284.799865722656,0.102062076330185,0.0,0.256904035806656,11.491304397583,0.00889682862907648,0.148484319448471,0.414266437292099,6.07259321212769,1.0,0.0,0.181132480502129,0.163838446140289,28.5311241149902,0.16155518591404,0.0,0.489204436540604,4.10147190093994,-3.75395774841309,1.0,2.00999999046326,0.0,41.4958534240723,5.0,0.0,32.5471611022949,4.0,11.0,445.927520751953,0.281095534563065,0.0,-0.155013367533684,13.9591836929321,0.0952380952380952,5.78000020980835,0.50331711769104,0.400000005960464,-0.0291728228330612,2.88000011444092,-0.674242377281189,11.3806419372559,2.0,0.209605023264885,3.182,31.9720726013184,0.0,0.658393144607544,0.141044348478317
InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,4.0,18.0,0.598187327384949,0.117851130664349,4.60254621505737,17.4156378600823,0.992302656173706,3.39000010490417,8.19163990020752,0.377033710479736,26.4701042175293,7.70914127423823,11.9943323135376,0.0358420684933662,112.31,0.928416669368744,0.580272614955902,3.75887573964497,1.43883216381073,7.0,265.526489257812,0.102062076330185,0.0,0.227870553731918,11.6405582427979,0.0286198407411575,0.182595908641815,0.441638320684433,6.07259321212769,1.0,0.0,0.181140303611755,0.101270936429501,33.89111328125,0.337783455848694,1.0,0.460145354270935,4.11079978942871,129.768615722656,5.0,2.33999991416931,0.0,50.8839721679688,6.0,1.0,43.5204277038574,5.0,16.0,613.517822265625,0.477977275848389,0.181818187236786,-0.262556284666061,17.4156379699707,0.111111111111111,7.70914125442505,0.401812672615051,1.06365919113159,0.108117580413818,3.75887584686279,-0.666546702384949,16.6691360473633,3.0,0.209620893001556,3.6913,31.9720726013184,0.0,0.720680296421051,0.521800935268402
InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.0,3.0,0.673539161682129,0.0,0.0,5.0,0.617644727230072,-3.34999990463257,0.0,0.0,5.76403522491455,2.25,11.9966878890991,0.0942802876234055,67.77,0.456308603286743,0.0,4.0,0.40824830532074,0.0,98.1235122680664,0.0,0.0,0.360448062419891,5.35575437545776,0.0883763134479523,0.0,0.0,0.0,0.0,0.0,0.0,0.297341287136078,6.90892601013184,0.24248106777668,0.0,0.516043961048126,3.3654956817627,104.320457458496,1.0,1.35000002384186,0.0,3.10693192481995,1.0,0.0,0.0,2.0,0.0,137.15153503418,0.25019508600235,0.0,-0.089219331741333,5.0,0.25,2.25,0.326460838317871,0.0,0.049066536128521,4.0,-0.299369126558304,1.0,0.0,0.292110592126846,-3.0218,15.9982576370239,0.0,0.0645497217774391,0.284937620162964
InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,1.0,8.0,0.661341667175293,0.096225045621395,0.566452920436859,8.1,0.551267504692078,0.834999978542328,2.82290863990784,0.248005643486977,12.641655921936,2.93877551020408,11.993597984314,0.0381659530103207,63.64,0.935544013977051,0.318447262048721,1.55017301038062,0.897568464279175,0.0,110.616600036621,0.0288675129413605,0.0,0.382344335317612,8.0243616104126,0.0334812104701996,0.0706449747085571,0.350732952356339,0.5,0.0,2.14913988113403,0.0652283281087875,0.249167785048485,12.6289024353027,0.366536527872086,0.0,0.488535165786743,3.56071877479553,105.398658752441,0.0,1.46000003814697,0.0,14.62965965271,3.0,0.0,9.60148525238037,2.0,5.0,305.578460693359,0.240893259644508,0.0,-0.136895745992661,8.10000038146973,0.1,2.93877553939819,0.338658332824707,0.81649661064148,0.0779091194272041,1.55017304420471,-0.282291799783707,1.41421353816986,1.0,0.23879100382328,1.1599,15.9959201812744,0.0,0.306806236505508,0.207541689276695
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,0.0,0.0,0.147259771823883,0.875347077846527,8.92353630065918,13.44,0.243228659033775,5.97900009155273,74.986930847168,3.41489005088806,5.71320676803589,2.22222222222222,11.9985313415527,0.0200243052095175,0.0,0.980392932891846,10.5035638809204,0.473372781065089,4.779700756073,0.0,556.673461914062,0.937809228897095,0.716506361961365,0.097042717039585,17.1881408691406,0.246168226003647,3.85983943939209,5.76606512069702,0.0,2.0,0.0,12.4850835800171,0.136416077613831,105.840286254883,0.31385213136673,0.0,0.395254999399185,9.5758123397827,-460.541473388672,0.0,1.35000002384186,0.0,277.422973632812,0.0,0.0,257.476348876953,0.0,0.0,640.005859375,0.537679433822632,0.0,0.0640422403812408,13.4399995803833,0.0,2.22222232818604,0.852740228176117,0.0,-0.516125321388245,0.473372787237167,-1.40846920013428,0.0,0.0,0.226789236068726,5.8616,34.9789161682129,1.0,5.49936676025391,1.65480923652649
InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,3.0,0.803691625595093,0.0,0.0,5.0,0.240317568182945,-0.275000005960464,0.0,0.0,8.17724227905273,2.25,11.9989995956421,0.0281533822417259,32.67,1.0,0.0,4.0,0.40824830532074,0.0,55.0778617858887,0.0,0.0,0.565301597118378,5.63900327682495,0.0883395969867706,0.0,0.0,0.0,0.0,0.0,0.0,0.138189539313316,6.49444532394409,0.351259112358093,0.0,0.437115848064423,2.82572150230408,170.412368774414,0.0,1.35000002384186,1.0,2.66418385505676,3.0,1.0,0.0,3.0,0.0,280.568084716797,0.0653609186410904,0.0,-0.041026946157217,5.0,0.25,2.25,0.196308359503746,1.0,-0.0309791192412376,4.0,-0.0586995594203472,0.0,0.0,0.173324480652809,0.2294,16.0168151855469,0.0,0.200000002980232,0.291076570749283
InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.0,5.0,0.845483481884003,0.0,0.0,11.0,0.838005483150482,-0.560999989509583,3.65470051765442,0.0,34.0557250976562,3.6,11.9935503005981,0.0339817889034748,36.6,0.938735961914062,0.0,1.97530864197531,1.46225047111511,0.0,61.0194816589355,0.0,0.096225045621395,0.265562266111374,8.6635046005249,0.220977559685707,0.0,1.28867518901825,0.0,0.0,0.0,0.0,0.275679409503937,18.504846572876,0.375527083873749,0.0,0.485556960105896,4.56174325942993,272.866851806641,0.0,1.57000005245209,0.0,21.9867744445801,4.0,3.0,12.0,4.0,0.0,370.712280273438,0.330312192440033,0.0,-0.364858984947205,11.0,0.3,3.59999990463257,0.15451654791832,0.0,-0.39861935377121,1.9753086566925,-0.153149902820587,0.0,0.0,0.273273646831512,0.7793,30.973762512207,0.0,1.12487936019897,1.81323862075806
InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,0.0,3.0,0.804693162441254,0.117851130664349,1.07013893127441,11.0769230769231,1.25524711608887,-1.98099994659424,2.44317555427551,0.151374712586403,18.9028987884521,5.0242214532872,11.988697052002,0.0529831349849701,99.73,0.835027635097504,0.243120849132538,3.32409972299169,1.04433107376099,0.0,83.2214431762695,0.0589255653321743,0.0,0.186314940452576,8.86913108825684,0.110458329319954,0.0558150969445705,0.20412415266037,2.38110160827637,1.0,1.21644043922424,0.0539997443556786,0.139759227633476,15.9343976974487,0.255301415920258,0.0,0.36996927857399,4.4594988822937,259.663299560547,1.0,1.35000002384186,2.0,17.2950038909912,6.0,1.0,16.5437164306641,6.0,5.0,355.810424804688,0.41605669260025,0.0,-0.17573007941246,11.0769233703613,0.230769230769231,5.02422142028809,0.195306822657585,1.59054148197174,-0.118189662694931,3.32409977912903,-0.304660618305206,1.31037068367004,1.0,0.29493373632431,0.0689000000000001,16.0059280395508,2.0,0.425910323858261,1.05901026725769
InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,4.0,7.0,0.596315324306488,0.0721687823534012,8.4569091796875,35.3107638888889,1.99623429775238,4.6230001449585,26.2441005706787,0.508357048034668,56.804313659668,14.6319444444444,11.8999996185303,0.0355586633086205,104.14,0.78716504573822,1.22368335723877,6.95155709342561,3.996497631073,10.0,359.862701416016,0.0721687823534012,0.321975260972977,0.117232657968998,12.8068265914917,0.144199371337891,0.366010159254074,1.86477935314178,8.10690975189209,9.0,4.04143524169922,0.80411422252655,0.078124113380909,64.4323120117188,0.275616616010666,1.0,0.422364264726639,4.55031681060791,171.719680786133,13.0,4.32000017166138,0.0,97.0793228149414,7.0,1.0,96.721534729004,7.0,6.0,701.714416503906,0.882859885692596,1.09162104129791,-0.334104150533676,35.3107643127441,0.270833333333333,14.6319446563721,0.40368464589119,0.0,0.226067692041397,6.95155715942383,-1.35138094425201,31.6506214141846,0.0,0.261738836765289,5.41540000000001,34.969856262207,4.0,2.52933573722839,3.15994763374329
InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0,10.0,0.230020895600319,0.0,1.30823826789856,12.0714285714286,0.234405711293221,2.40599989891052,7.34114503860474,0.0370370373129845,3.0,4.68,11.9985437393188,0.0321134552359581,47.58,0.761960685253143,0.200526431202888,2.02040816326531,1.04196584224701,4.0,357.925445556641,0.0,0.0,0.25131094455719,11.1184196472168,2.90133805869175e-10,0.015625,0.536491930484772,9.1254653930664,0.0,0.0,0.0864933356642723,0.15365169942379,45.5709915161133,0.42137348651886,0.0,0.488394886255264,4.90178108215332,-251.000030517578,0.0,1.67999994754791,0.0,64.5110931396484,2.0,0.0,65.2825164794922,2.0,6.0,354.198089599609,0.327585756778717,0.0,-0.0217668302357197,12.0714282989502,0.0,4.67999982833862,0.769979119300842,0.0,-0.168950691819191,2.02040815353394,-0.784656941890717,5.24148273468018,0.0,0.162714838981628,4.04356,34.9720077514648,0.0,0.691946685314178,1.99367811148932e-09
InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,0.0,3.0,0.744005143642426,0.0,0.38490018248558,11.0,0.85254830121994,-0.773000001907349,1.50505578517914,0.0,16.9228973388672,5.625,11.9989995956421,0.043189886957407,73.13,0.794441938400269,0.0,6.4,1.0206207036972,0.0,94.6177139282227,0.0,0.0,0.341551572084427,7.76051044464111,0.105905622243881,0.0,0.0,0.25,2.0,1.78885436058044,0.0,0.183410257101059,14.0433835983276,0.2082809060812,0.0,0.415782511234283,3.36466026306152,180.372467041016,2.0,1.57000005245209,1.0,12.4358568191528,5.0,1.0,13.7676706314087,5.0,0.0,293.632019042969,0.231049239635468,0.0,-0.0617987066507339,11.0,0.5,5.625,0.255994826555252,1.0,0.0711429193615913,6.40000009536743,-0.293341994285583,2.30940103530884,0.0,0.173882409930229,-0.2686,16.0169315338135,2.0,0.465148359537125,0.845616459846497
InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,2.0,9.0,0.632873892784119,0.096225045621395,3.15757918357849,10.1730103806228,0.418472975492477,4.86499977111816,6.65723514556885,0.315235257148743,13.2812767028809,3.7856,11.8500003814697,0.0282470490783453,45.82,1.0,0.563661098480225,1.55555555555556,1.04994332790375,5.0,169.246932983398,0.0625,0.0,0.1916214376688,10.2320804595947,0.0437401346862316,0.148308381438255,0.348110347986221,6.08364343643188,3.0,0.0,0.219811335206032,0.196880087256432,16.9089260101318,0.399839133024216,0.0,0.492005884647369,3.88489055633545,122.511070251465,3.0,2.45000004768372,0.0,26.8269233703613,2.0,0.0,23.4911079406738,0.0,11.0,461.004943847656,0.0636431500315666,0.0,-0.00506223505362868,10.1730108261108,0.0588235294117647,3.78559994697571,0.367126077413559,0.0,-0.00350326765328646,1.55555558204651,-0.242753475904465,15.7143325805664,0.0,0.162112727761269,3.3698,15.995922088623,1.0,0.440610438585281,0.373649597167969
InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.0,6.0,0.569919884204865,0.0,0.392258912324905,12.0,0.780109047889709,-0.291000008583069,1.40829122066498,0.0,14.2900695800781,7.63888888888889,11.9985771179199,0.0501025542616844,85.49,0.720246553421021,0.0,5.32544378698225,0.402368932962418,0.0,179.349609375,0.0,0.0,0.288075983524323,7.78720188140869,0.134919300675392,0.0,0.117851130664349,0.0,0.0,0.0,0.0,0.172683864831924,23.1161251068115,0.160235166549683,0.0,0.359306335449219,3.394291639328,58.315185546875,4.0,1.24000000953674,2.0,18.7361164093018,6.0,1.0,17.660062789917,6.0,0.0,300.353179931641,0.361013442277908,0.0,-0.197442963719368,12.0,0.545454545454545,7.63888883590698,0.430080145597458,1.41421353816986,3.78514705516864e-05,5.32544374465942,-0.588695764541626,1.63299322128296,0.0,0.236419677734375,0.1149,34.9693794250488,0.0,0.115432038903236,1.1208975315094
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,4.0,0.625245094299316,0.0,0.0,6.0,0.583533763885498,0.9200000166893,0.0,0.0,9.56844902038574,3.2,11.9965486526489,0.049074936658144,53.31,0.622758507728577,0.0,5.33333333333333,0.40824830532074,0.0,113.948356628418,0.0,0.0,0.349160969257355,5.3898344039917,0.131117656826973,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.295053899288177,7.90892601013184,0.236482247710228,1.0,0.42555296421051,3.96614265441895,76.164306640625,1.0,1.46000003814697,0.0,3.49827718734741,3.0,0.0,2.49827718734741,3.0,0.0,189.356582641602,0.251423269510269,0.5,-0.215733915567398,6.0,0.4,3.20000004768372,0.374754905700684,0.0,-0.0234279092401266,5.33333349227905,-0.349754273891449,0.5,0.0,0.294877767562866,0.5157,15.9982585906982,0.0,0.0456435456871986,0.535639047622681
InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.0,0.0,0.846978902816772,0.0,0.0,3.2,0.391803354024887,0.628000020980835,0.0,0.0,10.6616563796997,1.0,11.9969358444214,0.0385689251124859,12.53,0.874960839748383,0.0,0.326530612244898,0.20412415266037,0.0,47.2941970825195,0.0,0.0,0.805164992809296,5.83927726745605,0.158598974347115,0.0,0.0,0.0,2.0,0.5,0.0,0.17561212182045,5.77446889877319,0.173492237925529,1.0,0.418726414442062,4.48481035232544,214.481399536133,2.0,1.78999996185303,0.0,2.33209204673767,1.0,0.0,0.0,1.0,0.0,270.423980712891,0.174689188599586,0.0,-0.0814744234085083,3.20000004768372,0.2,1.0,0.153021097183228,0.0,-0.000477831112220883,0.639999985694885,-0.0707859173417091,2.0,1.0,0.0952931940555573,0.7952,15.9974174499512,1.0,0.117851130664349,0.60888797044754
InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,3.0,12.0,0.652751803398132,0.144337564706802,3.62571668624878,19.7530864197531,1.33564949035645,2.28600001335144,7.31143283843994,0.23814482986927,31.6605548858643,9.27392257121987,11.9985103607178,0.0320889465510845,63.68,0.893297672271729,0.378629595041275,5.04166666666667,1.54731369018555,6.0,253.132171630859,0.144337564706802,0.0,0.169092744588852,10.8731727600098,0.0459463857114315,0.124648496508598,0.393634557723999,8.46354866027832,7.0,1.52181828022003,0.174257785081863,0.1354059278965,43.4688911437988,0.189057171344757,2.0,0.39225235581398,5.00184106826782,222.70182800293,6.0,2.67000007629395,1.0,55.266788482666,4.0,0.0,53.2008895874023,4.0,12.0,651.183776855469,0.675301373004913,0.365148365497589,-0.313986122608185,19.7530860900879,0.185185185185185,9.27392292022705,0.347248166799545,0.0,0.271440804004669,5.04166650772095,-0.710533201694489,17.9404563903809,1.0,0.277164787054062,4.3926,34.970157623291,3.0,0.902124762535095,1.05041015148163
InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,4.0,10.0,0.463925719261169,0.0,0.902368903160095,8.1,0.372129678726196,0.319999992847443,1.04044008255005,0.0833333358168602,6.85724210739136,4.0,11.9989995956421,0.0570387244224548,61.69,0.799451589584351,0.117851130664349,2.28571428571429,0.40824830532074,6.0,209.440521240234,0.0,0.0,0.38794732093811,7.68526124954224,0.00381482602097094,0.0277777779847383,0.0,0.333333343267441,0.0,0.0,0.0263114888221025,0.295919209718704,12.2689142227173,0.267687916755676,0.0,0.478749722242355,3.33899903297424,-28.1879405975342,0.0,1.67999994754791,1.0,12.9931087493896,4.0,0.0,7.66073846817017,4.0,6.0,312.340240478516,0.0554909333586693,0.0,0.01047417614609,8.10000038146973,0.2,4.0,0.536074280738831,0.0,-0.00091782386880368,2.28571438789368,-0.430002331733704,5.65685415267944,0.0,0.130157008767128,1.8856,16.0168724060059,0.0,0.157868936657906,0.0248905885964632
InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.0,4.0,0.648142993450165,0.0,0.348461717367172,6.125,0.363688945770264,0.449000000953674,0.492799282073975,0.102062076330185,8.77324199676514,3.11111111111111,11.9969358444214,0.0374321974813938,41.9,0.937126696109772,0.0721687823534012,1.8,0.20412415266037,2.0,116.344352722168,0.0,0.0,0.481271296739578,6.59802532196045,0.053958348929882,0.0304290316998959,0.0,0.0,0.0,0.0,0.0136082759127021,0.159382924437523,10.2689142227173,0.35053163766861,1.0,0.597689390182495,3.03827881813049,97.969337463379,2.0,1.46000003814697,1.0,8.9372091293335,4.0,1.0,3.83036923408508,4.0,0.0,309.868469238281,0.147481873631477,0.333333343267441,-0.055682860314846,6.125,0.125,3.11111116409302,0.351857006549835,1.0,0.0549362823367119,1.79999995231628,-0.197435602545738,0.0,1.0,0.115471802651882,0.4091,15.9977855682373,0.0,0.0577350258827209,0.247107610106468
InChI%3D1S%2FC21H16%2Fc1-13-6-7-15-12-20-17-5-3-2-4-14%2817%298-9-18%2820%2919-11-10-16%2813%2921%2815%2919%2Fh2-9%2C12H%2C10-11H2%2C1H3,9.0,18.0,0.630376279354095,0.096225045621395,5.74008941650391,13.44,0.485644400119781,6.13399982452393,11.6416597366333,0.406472027301788,17.4913120269775,5.0,11.8500003814697,0.0296193268150091,0.0,1.0,0.912756025791168,1.92627824019025,1.36056053638458,9.0,205.894317626953,0.0625,0.0,0.0793948397040367,11.2950410842896,0.0077901566401124,0.181236639618874,0.477210491895676,14.6705207824707,2.0,2.37477493286133,0.351989060640335,0.0817557126283646,21.0,0.220236927270889,0.0,0.540683507919312,6.62159824371338,145.248947143555,2.0,3.76999998092651,0.0,41.0,0.0,0.0,36.0,0.0,21.0,557.03759765625,0.00472608953714371,0.0,-5.5544118367834e-05,13.4399995803833,0.0,5.0,0.369623750448227,0.0,0.000320661813020706,1.92627823352814,-0.284759610891342,31.6515140533447,0.0,0.127383857965469,5.5532,12.1502876281738,0.0,0.76678729057312,0.127051696181297
InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,4.0,11.0,0.512277901172638,0.0,1.1175240278244,10.0833333333333,0.298074424266815,0.275000005960464,1.84254634380341,0.0833333358168602,10.2284488677979,4.88888888888889,11.9989995956421,0.0264249332249165,62.1,1.0,0.107038088142872,2.77777777777778,0.606493055820465,6.0,173.292373657227,0.0,0.0,0.247514575719833,8.51525688171387,0.0162488631904125,0.0277777779847383,0.117851130664349,0.333333343267441,0.0,0.63245552778244,0.0248451996594667,0.184891924262047,14.6289024353027,0.240159332752228,0.0,0.550411939620972,3.34645557403564,8.7249231338501,0.0,1.67999994754791,2.0,17.3254795074463,5.0,1.0,11.9931087493896,5.0,6.0,355.309692382812,0.08992038667202,0.0,-0.021353542804718,10.0833330154419,0.25,4.88888883590698,0.487722098827362,0.894427180290222,-0.0244550108909607,2.77777767181396,-0.283786356449127,5.65685415267944,0.0,0.130207613110542,2.2021,16.0168724060059,0.0,0.249071195721626,0.128573402762413
InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,0.0,11.0,0.804224669933319,0.0,2.47045612335205,10.88,1.10661470890045,0.744000017642975,8.11326122283936,0.803452134132385,22.0676918029785,3.74609781477627,11.8999996185303,0.0424340628087521,43.17,0.795201659202576,1.49169266223907,1.41964689904934,1.28645730018616,6.0,97.5762939453125,0.0,0.0,0.208648279309273,10.7106351852417,0.0311272870749235,0.312860637903214,0.437474399805069,6.08364343643188,0.0,0.0,0.475481152534485,0.157172471284866,19.6289024353027,0.279430687427521,0.0,0.481321901082993,5.47773933410645,303.256988525391,3.0,2.23000001907349,0.0,33.3458671569824,5.0,3.0,36.8404197692871,5.0,0.0,396.336120605469,0.514885008335114,0.0,-0.217502370476723,10.8800001144409,0.15,3.74609780311584,0.19577531516552,0.0,0.191740557551384,1.86555624008179,-0.269387245178223,11.8415718078613,3.0,0.216424211859703,-1.0058,15.9959239959717,0.0,0.621719896793365,0.382519096136093
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InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,8.0,16.0,0.686508476734161,0.0,2.66021800041199,16.3718820861678,0.860669434070587,2.06800007820129,4.8503532409668,0.16666667163372,26.7821407318115,7.31985731272295,11.9933195114136,0.0326766520738602,23.55,0.913727819919586,0.19245009124279,4.25,1.52578341960907,11.0,193.38606262207,0.0,0.0,0.229445099830627,9.6077947616577,0.0490253753960133,0.0555555559694767,0.52578341960907,3.34162521362305,0.0,3.77033662796021,0.0526229776442051,0.153807818889618,21.4944458007812,0.0993365347385406,0.0,0.418625235557556,5.53189325332642,230.105987548828,0.0,3.0,0.0,31.9931087493896,3.0,2.0,25.660737991333,3.0,12.0,563.65869140625,0.287030309438705,0.0,-0.150323867797852,16.3718814849854,0.19047619047619,7.31985712051392,0.313491523265839,0.0,0.0119398981332779,4.25,-0.393021494150162,15.6241292953491,0.0,0.192921474575996,3.0496,15.9949197769165,0.0,0.813982486724854,1.0676097869873
InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,1.0,0.626492381095886,0.0,0.0,3.0,0.195454880595207,0.333999991416931,0.0,0.0,5.33082818984985,2.0,11.9889106750488,0.0354246012866497,17.07,0.799671769142151,0.0,0.0,0.0,0.0,108.320381164551,0.0,0.0,0.971684873104095,4.01851272583008,0.11480862647295,0.0,0.0,0.0,0.0,0.0,0.0,0.373753756284714,3.77446913719177,0.260150790214539,0.0,0.546671807765961,2.80404543876648,73.3677368164062,0.0,1.57000005245209,0.0,0.0,1.0,0.0,0.0,1.0,0.0,231.91162109375,0.133489936590195,0.0,-0.0432371459901333,3.0,0.0,2.0,0.373507589101791,0.0,0.0,0.0,-0.11652796715498,0.0,0.0,0.203633710741997,0.2052,16.0059242248535,0.0,0.0,0.224088802933693
InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.0,0.0,0.422366559505463,0.0,0.0,5.0,0.170907467603683,2.33200001716614,0.0,0.0,5.32262086868286,1.0,11.998706817627,0.0464550741016865,0.0,0.874950885772705,0.0,0.0,2.0,0.0,192.917541503906,0.0,0.5,0.477623552083969,7.69613599777222,0.22161203622818,0.0,0.0,0.0,0.0,0.0,0.0,0.753620386123657,21.9275512695312,0.272899985313416,0.0,0.41687223315239,4.52524709701538,-51.8559150695801,0.0,1.35000002384186,0.0,0.0,0.0,0.0,0.0,0.0,0.0,292.215362548828,0.165931820869446,0.0,-0.0996491611003876,5.0,0.0,1.0,0.577633440494537,0.0,0.0,,-0.23373506963253,0.0,0.0,0.332567781209946,2.1072,34.9701538085938,0.0,1.31440567970276,0.576955020427704
InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.0,3.0,0.772651016712189,0.0,0.696923434734344,12.0,0.704655528068542,1.08200001716614,0.522692561149597,0.0,21.295726776123,9.09090909090909,11.9989995956421,0.0359838716685772,52.9,0.878363847732544,0.0,7.43801652892562,0.20412415266037,0.0,102.147727966309,0.0,0.0,0.43388843536377,7.86904382705688,0.118763282895088,0.0,0.0,0.0,4.0,0.0,0.0,0.229960754513741,14.2689142227173,0.221877053380013,0.0,0.566969990730286,3.39210867881775,245.003814697266,7.0,1.89999997615814,1.0,12.6610174179077,4.0,1.0,11.6610174179077,4.0,0.0,394.648254394531,0.142045959830284,0.0,-0.0646494701504707,12.0,0.727272727272727,9.09090900421143,0.22734896838665,1.0,-0.0127619644626975,7.43801641464233,-0.207341611385345,0.0,0.0,0.173760071396828,1.5424,16.0168724060059,0.0,0.100000001490116,1.09631586074829
InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,4.0,9.0,0.761174917221069,0.0,1.56547617912292,14.0625,1.05442428588867,1.24899995326996,2.66977548599243,0.0833333358168602,22.3889331817627,7.35,11.8900003433228,0.0426576733589172,53.16,0.860122203826904,0.107038088142872,5.26446280991736,1.01474142074585,4.0,120.918838500977,0.0,0.0,0.198432177305222,9.11466121673584,0.0878630131483078,0.0277777779847383,0.117851130664349,2.18224716186523,1.0,3.01495409011841,0.0335307456552982,0.16689071059227,17.8544330596924,0.113470673561096,0.0,0.473351210355759,4.97613048553467,264.469451904297,1.0,2.33999991416931,0.0,20.8272018432617,4.0,0.0,19.3254795074463,4.0,6.0,435.485992431641,0.240192621946335,0.0,-0.121795050799847,14.0625,0.375,7.34999990463257,0.238825067877769,0.0,0.006625821813941,5.26446294784546,-0.330834537744522,8.42557334899902,0.0,0.231248423457146,1.0488,15.9949188232422,1.0,0.540890634059906,1.25466728210449
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,5.0,7.0,0.732242405414581,0.0,0.451184451580048,7.11111111111111,0.416214346885681,1.56099998950958,1.04044008255005,0.102062076330185,14.0052766799927,3.2396694214876,11.8500003814697,0.0363763459026814,3.24,0.979652881622314,0.0589255653321743,2.0,0.5,6.0,87.98046875,0.0,0.0,0.493833303451538,8.59088039398193,0.024097790941596,0.0320750139653683,0.16666667163372,0.0,0.0,1.0,0.0143443830311298,0.11196544021368,9.35998821258545,0.30673149228096,,0.609067320823669,5.90784358978271,152.621612548828,0.0,2.23000001907349,,9.33237075805664,1.0,,5.16618537902832,1.0,6.0,321.896850585938,0.0815154314041138,0.0,-0.055240448564291,7.11111116409302,0.111111111111111,3.23966932296753,0.267757564783096,0.0,0.00376169686205685,2.0,-0.152196243405342,3.04182171821594,0.0,0.098161906003952,1.7526,14.0030784606934,0.0,0.298142403364182,0.16821326315403
InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,1.0,11.0,0.745323479175568,0.117851130664349,3.19207620620728,11.1111111111111,0.982784867286682,0.837999999523163,6.89129686355591,0.264777004718781,19.82448387146,4.3491124260355,11.996711730957,0.0384018421173096,52.58,0.782322883605957,0.499433964490891,1.86121256391527,1.03025674819946,4.0,114.512191772461,0.0510310381650925,0.0,0.260506629943848,9.33120918273926,0.0365425199270248,0.0985360145568848,0.247193872928619,7.27411651611328,3.0,1.78549027442932,0.138155624270439,0.202409699559212,19.0978755950928,0.347442150115967,3.0,0.417128831148148,4.2405104637146,220.613372802734,4.0,2.33999991416931,0.0,30.5377655029297,2.0,0.0,27.4274806976318,4.0,15.0,351.761901855469,0.55374538898468,0.766309440135956,-0.298381477594376,11.1111106872559,0.0555555555555556,4.34911251068115,0.254676550626755,0.0,0.19925431907177,1.86121261119843,-0.335816949605942,11.7452392578125,2.0,0.266964972019196,2.5478,15.9989681243896,0.0,0.416142821311951,0.386420637369156
InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.0,6.0,0.614293396472931,0.0,0.0,9.0,0.611973166465759,0.465999990701675,0.804737865924835,0.0,9.27044868469238,4.83950617283951,11.9964609146118,0.0637188777327538,76.75,0.707973122596741,0.0,3.55555555555556,0.5,1.0,138.795135498047,0.0,0.0,0.335732817649841,7.47450828552246,0.13054084777832,0.0,0.16666667163372,0.0,0.0,0.25,0.0,0.23456983268261,11.6289024353027,0.299702912569046,0.0,0.391615480184555,3.31612133979797,82.2561264038086,1.0,1.35000002384186,1.0,11.4082860946655,5.0,1.0,9.32448959350586,5.0,0.0,254.761581420898,0.163310885429382,0.0,-0.115903973579407,9.0,0.5,4.83950614929199,0.385706603527069,1.0,-0.10156112164259,3.55555558204651,-0.384249776601791,0.81649661064148,0.0,0.254269123077393,0.6486,15.9982604980469,0.0,0.120710678398609,0.767327725887299
InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.0,6.0,0.737534821033478,0.0,0.235702261328697,10.0,0.619374752044678,0.732999980449677,1.04044008255005,0.0,15.4240703582764,5.76,11.9989995956421,0.0314545221626759,58.97,0.885904550552368,0.0,3.70247933884298,0.402368932962418,0.0,93.9797058105469,0.0,0.0,0.359111726284027,7.13556909561157,0.0629566982388496,0.0,0.117851130664349,0.0,0.0,0.666666686534882,0.0,0.431778222322464,13.0433835983276,0.125886961817741,1.0,0.343002915382385,3.20642113685608,170.106048583984,2.0,1.46000003814697,1.0,14.0997619628906,5.0,1.0,12.2096767425537,5.0,0.0,317.211822509766,0.334340661764145,0.70710676908493,-0.266960173845291,10.0,0.555555555555556,5.76000022888184,0.2624651491642,1.0,-0.165701419115067,3.70247936248779,-0.220415741205215,1.0,0.0,0.362631142139435,1.1462,16.0169315338135,0.0,0.107978478074074,0.568992376327515
InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,3.0,16.0,,0.235702261328697,2.37397837638855,14.409972299169,,3.02099990844727,3.75722193717957,0.287457466125488,18.364070892334,6.43786982248521,11.8900003433228,,124.48,,0.474854648113251,3.99583766909469,1.44570577144623,1.0,,0.113077633082867,0.0,,10.3927278518677,,0.111281804740429,0.25,3.08133912086487,4.0,2.31254196166992,0.113859154284,,27.89111328125,,0.0,,3.43521189689636,,0.0,1.67999994754791,1.0,29.4052143096924,5.0,0.0,28.7197265625,5.0,10.0,,0.411807656288147,0.666666686534882,-0.187900200486183,14.4099721908569,0.210526315789474,6.43787002563477,,0.458566069602966,0.211335301399231,3.99583768844604,,5.67444372177124,2.0,0.277918189764023,3.6422,31.9720726013184,0.0,0.573985159397125,
InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,6.0,13.0,0.515982508659363,0.0,4.27321147918701,22.68,1.37024140357971,2.51600003242493,12.3901224136353,0.202978551387787,25.2497253417969,9.87128177393186,11.9966526031494,0.0402486957609653,119.25,0.622791528701782,0.422605067491531,5.3890306122449,2.27563285827637,8.0,314.583526611328,0.0,0.0,0.135113060474396,10.5890645980835,0.113414518535137,0.0709505453705788,0.625762522220612,16.7636432647705,4.0,2.30004644393921,0.132178902626038,0.11162219196558,40.719554901123,0.232710987329483,1.0,0.421881139278412,4.46844434738159,20.7754592895508,2.0,2.77999997138977,1.0,59.1099891662598,6.0,0.0,62.662036895752,7.0,12.0,404.778717041016,0.726965606212616,0.957248628139496,-0.352679580450058,22.6800003051758,0.166666666666667,9.87128162384033,0.484017461538315,0.0,-0.0242920722812414,5.38903045654297,-1.28535509109497,17.8811626434326,1.0,0.312695205211639,1.8128,34.9688529968262,2.0,0.962798416614532,1.94662773609161
InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.0,3.0,0.660302460193634,0.0,0.117851130664349,9.0,0.709917604923248,-1.65600001811981,0.922589004039764,0.0,12.55006980896,4.83950617283951,11.9989995956421,0.0507542937994003,73.13,0.709547340869904,0.0,4.5,0.577350258827209,0.0,119.585662841797,0.0,0.0,0.365571349859238,7.00639247894287,0.160061806440353,0.0,0.0,0.0,1.0,0.333333343267441,0.0,0.195593938231468,12.0433835983276,0.222683668136597,0.0,0.443004578351974,3.11078596115112,112.864372253418,2.0,1.35000002384186,1.0,10.6565818786621,5.0,1.0,7.93730115890503,5.0,0.0,249.785995483398,0.253093600273132,0.0,-0.0632299184799194,9.0,0.5,4.83950614929199,0.339697539806366,1.0,0.0158358979970217,4.5,-0.365222424268723,2.0,0.0,0.173623979091644,-1.0472,16.0169315338135,1.0,0.270520806312561,0.926511824131012
InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,3.0,14.0,0.712124347686768,0.078567422926426,3.23006272315979,11.1111111111111,0.941899836063385,1.47300004959106,7.59804582595825,0.381648242473602,17.3052768707275,4.03292181069959,11.9884147644043,0.0539907924830914,70.35,0.825314402580261,0.715386986732483,1.76454293628809,1.29174244403839,7.0,134.931640625,0.0279508493840694,0.0,0.210286468267441,10.1326465606689,0.0121206091716886,0.107306219637394,0.393802672624588,6.63197565078735,0.0,3.57098054885864,0.158119574189186,0.143205851316452,17.7999401092529,0.238401621580124,0.0,0.448520958423615,5.75795888900757,198.851715087891,0.0,2.11999988555908,0.0,29.8803844451904,3.0,1.0,22.0494575500488,4.0,15.0,386.837219238281,0.300049245357513,0.0,-0.193178653717041,11.1111106872559,0.0,4.03292179107666,0.287875652313232,0.877205312252045,0.0310797151178122,1.76454293727875,-0.380762189626694,6.98857831954956,2.0,0.164086848497391,1.2375,14.0147838592529,0.0,0.544305682182312,0.15127058327198
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,0.0,0.519257485866547,0.0,0.0,9.0,0.55810934305191,1.20200002193451,0.0,0.0,13.5120697021484,3.92,11.9988565444946,0.041961282491684,40.46,0.747198879718781,0.0,2.0,0.70710676908493,0.0,188.121109008789,0.0,0.125,0.367468804121017,11.2255029678345,0.253747582435608,0.0,0.0,0.0,0.0,0.0,0.0,0.195151627063751,97.0651168823242,0.357098281383514,0.0,0.549701929092407,5.10343742370605,15.0714139938354,4.0,1.57000005245209,0.0,47.9086036682129,2.0,0.0,81.4804611206055,2.0,0.0,292.389099121094,0.238225370645523,0.0,-0.0544596798717976,9.0,0.5,3.92000007629395,0.480742543935776,0.0,-0.313291847705841,2.0,-0.516712665557861,0.0,0.0,0.0948595255613327,0.7472,78.91943359375,0.0,0.70710676908493,1.19923341274261
InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,4.0,18.0,0.57260525226593,0.117851130664349,4.52721548080444,19.7530864197531,1.1746072769165,2.37199997901917,8.25113487243652,0.274971663951874,26.7405185699463,9.27392257121987,11.9989995956421,0.046517550945282,143.54,0.797038793563843,0.521347045898438,4.6464,1.43883216381073,7.0,278.383209228516,0.102062076330185,0.0,0.192262098193169,11.6569814682007,0.0727275162935257,0.136952355504036,0.441638320684433,6.07259321212769,1.0,0.0,0.158318534493446,0.10226733237505,35.6655807495117,0.279096662998199,0.0,0.383644044399261,4.09605979919434,94.5827713012695,5.0,2.23000001907349,0.0,52.4374351501465,7.0,1.0,48.5167007446289,6.0,16.0,519.150573730469,0.480923444032669,0.0,-0.236131325364113,19.7530860900879,0.259259259259259,9.27392292022705,0.427394717931747,1.06365919113159,0.124416038393974,4.646399974823,-0.876731276512146,16.6691360473633,2.0,0.209699988365173,2.5807,31.9720726013184,0.0,0.720680296421051,1.29408717155457
InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,2.0,8.0,,0.235702261328697,1.74958980083466,10.5155555555556,,1.59899997711182,3.23302745819092,0.321975260972977,11.6472415924072,4.24489795918367,11.9989995956421,,124.63,,0.435857951641083,2.34319526627219,1.12200844287872,0.0,,0.0634834766387939,0.0,,8.17551708221436,,0.0643191561102867,0.25,2.52506470680237,3.0,0.0,0.060931321233511,,18.5378284454346,,1.0,,3.3565993309021,,0.0,1.24000000953674,0.0,21.0640640258789,4.0,0.0,17.7090358734131,4.0,10.0,,0.493952929973602,0.942809045314789,-0.286350935697556,10.5155553817749,0.133333333333333,4.24489784240723,,0.365148365497589,0.292658805847168,2.34319519996643,,3.69772696495056,2.0,0.277996480464935,1.1736,16.0169982910156,1.0,0.267970412969589,
InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,2.0,14.0,,0.235702261328697,1.69861924648285,12.4567474048443,,1.52999997138977,2.66218137741089,0.352559179067612,15.2176561355591,5.55765595463138,11.9989995956421,,107.15,,0.385379761457443,3.25,1.10649311542511,0.0,,0.0840206891298294,0.0,,8.27485656738281,0.0911595746874809,0.0795777291059494,0.284517794847488,0.825481832027435,3.0,0.0,0.0529007539153099,,20.5378284454346,0.302158802747726,0.0,0.37735390663147,3.3496081829071,,2.0,1.46000003814697,2.0,23.1751518249512,6.0,1.0,17.0448513031006,5.0,5.0,,0.509424567222595,0.793700516223907,-0.263898819684982,12.4567470550537,0.176470588235294,5.55765581130981,,1.33748066425323,0.205719798803329,3.25,,5.47991371154785,2.0,0.278241068124771,0.648,16.0170001983643,0.0,0.273445844650269,1.08292472362518
InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,0.0,7.0,0.683680355548859,0.0,3.95794034004211,25.2622222222222,1.82414591312408,1.22800004482269,11.7669038772583,0.0,41.076587677002,11.0394808004327,11.9884052276611,0.0306891612708569,100.41,0.763981819152832,0.0,6.49108367626886,2.7260901927948,4.0,194.617095947266,0.0,0.117851130664349,0.115610256791115,11.1713848114014,0.154608279466629,0.0,1.00134527683258,8.32371044158936,2.0,8.72923469543457,0.0,0.110600642859936,34.7812728881836,0.321326702833176,3.0,0.451351463794708,4.2905216217041,226.02033996582,4.0,2.89000010490417,0.0,63.2976188659668,7.0,1.0,67.9626083374023,7.0,0.0,470.043273925781,1.06188428401947,2.91478443145752,-0.586754024028778,25.2622222900391,0.1,11.0394811630249,0.316319644451141,0.0,0.22231836616993,6.49108362197876,-0.84398090839386,15.4479932785034,2.0,0.295939773321152,1.5084,16.0068950653076,2.0,1.30777072906494,2.22578096389771
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,4.0,0.65604841709137,0.0,0.0,4.0,0.226449608802795,0.319999992847443,0.0,0.0,3.93962097167969,3.0,11.9530916213989,0.0525647662580013,23.79,0.805772125720978,0.0,4.0,0.0,1.0,111.040802001953,0.0,0.0,0.745722830295563,5.33800506591797,1.69992700471688e-10,0.0,0.0,0.0,0.0,0.0,0.0,0.416630834341049,4.35998821258545,0.261642813682556,0.0,0.359905958175659,3.51580190658569,100.756866455078,0.0,1.67999994754791,0.0,1.16618525981903,1.0,0.0,0.0,1.0,0.0,260.134246826172,0.097551591694355,0.0,-0.0246754568070173,4.0,0.0,3.0,0.34395158290863,0.0,-0.00327045749872923,4.0,-0.118722483515739,0.0,0.0,0.312460422515869,0.69598,14.0499544143677,0.0,0.0,4.61337745782942e-10
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,4.0,0.516875863075256,0.0,0.0,5.0,0.179365277290344,1.68900001049042,0.0,0.0,5.88603496551514,2.25,11.9985990524292,0.0294718872755766,0.0,1.0,0.0,4.0,0.40824830532074,2.0,171.567352294922,0.0,0.0,0.377663969993591,7.92974948883057,5.99460736339097e-06,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.187073335051537,12.7127532958984,0.248330801725388,0.0,0.385848432779312,5.42349481582642,11.9859285354614,0.0,1.78999996185303,0.0,3.95173740386963,0.0,0.0,0.0,0.0,0.0,355.120635986328,0.025400809943676,0.0,-0.0081307040527463,5.0,0.25,2.25,0.483124136924744,0.0,-0.000162440846906975,4.0,-0.167652815580368,1.0,0.0,0.114273779094219,1.9249,34.9693794250488,0.0,0.231455028057098,2.46658837568248e-05
InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,2.0,8.0,,0.235702261328697,1.74958980083466,10.5155555555556,,1.60199999809265,3.23302745819092,0.321975260972977,13.7644491195679,4.24489795918367,11.9989995956421,,126.84,,0.435857951641083,2.34319526627219,1.12200844287872,0.0,,0.159020692110062,0.0,,9.9207592010498,,0.159856364130974,0.25,2.52506470680237,4.0,0.0,0.137766435742378,,23.5311241149902,,0.0,,3.41176962852478,,1.0,1.46000003814697,0.0,21.5993919372559,3.0,0.0,20.5513858795166,3.0,10.0,,0.354995012283325,0.666666686534882,-0.179683208465576,10.5155553817749,0.133333333333333,4.24489784240723,,0.200000002980232,0.132507562637329,2.34319519996643,,5.69378614425659,2.0,0.277895539999008,2.2471,31.9720726013184,1.0,0.413168996572495,
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,4.0,8.0,0.746501922607422,0.0,0.469913214445114,7.11111111111111,0.626256465911865,0.564000010490417,1.30473780632019,0.0833333358168602,11.0948629379272,3.2396694214876,11.9935121536255,0.0539235919713974,35.25,0.903398096561432,0.142258897423744,1.70414201183432,0.402368932962418,6.0,86.6848831176758,0.0,0.0,0.413690388202667,7.8891978263855,0.0148711642250419,0.0277777779847383,0.117851130664349,1.0,0.0,0.81649661064148,0.027377737686038,0.148024991154671,10.1344566345215,0.378542900085449,1.0,0.441985070705414,4.79683923721313,168.585021972656,0.0,2.00999999046326,0.0,11.5500202178955,2.0,0.0,5.66446256637573,2.0,6.0,308.921325683594,0.170042678713799,0.0,-0.089079923927784,7.11111116409302,0.111111111111111,3.23966932296753,0.253498077392578,0.0,0.0456021428108215,1.70414197444916,-0.212664976716042,4.29827976226807,0.0,0.092901661992073,1.2774,15.9949169158936,0.0,0.142258897423744,0.0994619578123093
InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,0.0,9.0,0.638261437416077,0.0,2.75789952278137,19.047619047619,2.18639421463013,-3.11100006103516,5.24791097640991,0.0680413842201233,29.5777263641357,9.9039780521262,11.9962682723999,0.0794408470392227,169.77,0.447605133056641,0.117851130664349,5.0,1.0,0.0,212.158493041992,0.0,0.0,0.110938206315041,9.36915683746338,0.0448451042175293,0.0111803403124213,0.25,1.5,0.0,0.0,0.0149999996647239,0.0621478781104088,27.8067417144775,0.460942417383194,0.0,0.537278354167938,4.46432781219482,162.179809570312,6.0,1.12999999523163,0.0,40.4749946594238,12.0,3.0,44.124927520752,12.0,6.0,262.518981933594,0.991718888282776,0.0,-0.926437079906464,19.0476188659668,0.428571428571429,9.90397834777832,0.361738532781601,3.57165241241455,-1.50678479671478,5.0,-1.23915207386017,5.66964483261108,1.0,0.215169817209244,-4.0104,16.000804901123,0.0,0.469574272632599,0.620647549629211
InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,4.0,18.0,0.684234142303467,0.0,2.28259062767029,16.3718820861678,1.07570958137512,1.78699994087219,4.32414865493774,0.151374712586403,19.3361053466797,7.85204081632653,11.9884796142578,0.0498022437095642,74.05,0.797461926937103,0.302046418190002,5.37890625,1.50754058361053,11.0,185.346069335938,0.0,0.0,0.221474170684814,9.48136520385742,0.0624799281358719,0.0518340393900871,0.117851130664349,3.53414916992188,0.0,2.53430151939392,0.0709469616413116,0.139373287558556,22.6289024353027,0.216037333011627,0.0,0.505952417850494,4.72460412979126,216.281021118164,0.0,2.55999994277954,2.0,29.2115936279297,5.0,0.0,23.8792247772217,5.0,6.0,468.088775634766,0.322217762470245,0.0,-0.109046876430511,16.3718814849854,0.142857142857143,7.85204076766968,0.315765827894211,0.0,0.0260024257004261,5.37890625,-0.496426999568939,12.8350505828857,0.0,0.282760590314865,3.1476,16.0060291290283,0.0,0.548010885715485,0.993167042732239
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InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,0.0,13.0,0.656659066677094,0.0,2.70922517776489,14.409972299169,1.15323889255524,2.54999995231628,11.6955518722534,0.0925925895571709,19.1368980407715,5.17479191438763,11.8900003433228,0.0490205548703671,83.83,0.626214802265167,0.35532808303833,2.28435455086258,1.69714093208313,2.0,184.442459106445,0.0,0.0,0.198576733469963,11.2730703353882,0.0964430198073387,0.0352668538689613,0.738833427429199,16.5081443786621,1.0,8.84905338287354,0.113163016736507,0.125235885381699,21.8723449707031,0.262419462203979,1.0,0.476851344108582,5.10836315155029,168.314254760742,0.0,2.33999991416931,0.0,39.9813804626465,5.0,0.0,39.9677352905273,5.0,0.0,336.402069091797,0.534853518009186,0.737787961959839,-0.163181290030479,14.4099721908569,0.0,5.17479181289673,0.343340933322906,0.0,-0.401315569877625,2.28435444831848,-0.602982759475708,3.63971734046936,1.0,0.203970283269882,1.721,15.9989309310913,2.0,0.7866490483284,1.04432439804077
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InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,8.0,35.0,0.422833263874054,0.0,7.13823366165161,28.0193905817175,1.31154429912567,-1.82099997997284,18.9936370849609,0.25,36.3508987426758,10.285,11.9989995956421,0.0577208139002323,238.2,0.684310436248779,0.534966230392456,6.02770083102493,5.5665111541748,16.0,494.360748291016,0.0,0.866025388240814,0.0923783257603645,13.359169960022,0.0772046446800232,0.0902777761220932,1.54825413227081,13.0609722137451,0.0,0.0,0.179156795144081,0.0952768325805664,61.8479270935059,0.207517594099045,0.0,0.462346643209457,5.59167242050171,-132.191284179688,0.0,2.00999999046326,1.0,86.2154388427734,9.0,0.0,97.7815780639648,12.0,17.0,586.132568359375,0.790047883987427,0.0,-0.361113160848618,28.0193901062012,0.131578947368421,10.2849998474121,0.577166736125946,0.0,0.112716481089592,6.02770090103149,-1.79025602340698,25.0386791229248,0.0,0.315462589263916,4.2066,31.9743843078613,0.0,1.75760328769684,1.83533120155334
InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,5.0,6.0,0.676411867141724,0.0,0.589255630970001,5.76,0.461313456296921,1.00499999523163,0.942809045314789,0.268728733062744,10.6616563796997,2.31952662721893,11.9967775344849,0.0428543090820312,12.53,0.900502264499664,0.294627815485001,0.996539792387543,0.333333343267441,5.0,103.085418701172,0.0,0.0,0.538754999637604,8.1713809967041,0.0565185844898224,0.087630569934845,0.0833333358168602,1.0,1.0,0.0,0.0826685503125191,0.156108051538467,9.77446937561035,0.24199153482914,1.0,0.425363212823868,5.11977910995483,112.39900970459,1.0,2.23000001907349,0.0,9.66418361663818,1.0,0.0,5.66418409347534,1.0,6.0,286.872863769531,0.17878982424736,0.0,-0.0882934257388115,5.76000022888184,0.1,2.31952667236328,0.323588132858276,0.0,0.000579445681069046,1.27999997138977,-0.220687374472618,6.08555364608765,1.0,0.106728918850422,1.7579,15.9974184036255,1.0,0.179558381438255,0.362268000841141
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%29,0.0,7.0,0.711216747760773,0.0,1.70418262481689,12.0714285714286,1.03269612789154,2.18400001525879,2.7310836315155,0.0680413842201233,22.5313129425049,5.77777777777778,11.9985437393188,0.0350060872733593,69.19,0.921948313713074,0.164266422390938,4.38781163434903,1.10517168045044,0.0,141.335342407227,0.0,0.0,0.18077327311039,9.27312564849854,0.0649163872003555,0.0180421955883503,0.0,2.38110160827637,1.0,3.46729731559753,0.0365953594446182,0.120288386940956,23.5126934051514,0.29865163564682,0.0,0.397557854652405,5.2450704574585,206.746017456055,1.0,1.67999994754791,2.0,21.7315120697021,3.0,0.0,25.4038944244385,3.0,6.0,451.216918945312,0.360783010721207,0.0,-0.337742358446121,12.0714282989502,0.142857142857143,5.77777767181396,0.288783252239227,0.0,-0.39618182182312,4.3878116607666,-0.419317096471786,1.07456994056702,1.0,0.209974110126495,0.6209,34.9693794250488,2.0,0.533665716648102,0.799967169761658
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0,0.0,0.467589050531387,0.0,0.268245965242386,12.0,0.856463849544525,-0.272000014781952,3.16954231262207,0.0,15.6984844207764,5.61224489795918,11.9988508224487,0.0485294386744499,80.92,0.628978788852692,0.0,3.515625,0.856304705142975,0.0,237.718978881836,0.0,0.0,0.212026298046112,8.9259614944458,0.153822928667068,0.0,0.383276641368866,3.96540641784668,4.0,0.0,0.0,0.114851489663124,101.614059448242,0.204858690500259,0.0,0.435623586177826,5.58353137969971,-28.9426746368408,2.0,1.46000003814697,0.0,47.3452606201172,4.0,0.0,41.906608581543,4.0,0.0,280.836059570312,0.443036794662476,0.0,-0.026647724211216,12.0,0.454545454545455,5.61224508285522,0.532410979270935,0.0,0.00106764759402722,3.515625,-0.975195467472076,3.61440801620483,0.0,0.11297070235014,-0.7802,78.91943359375,4.0,0.382951110601425,1.04273819923401
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,4.0,8.0,0.636433184146881,0.0,0.686886727809906,7.11111111111111,0.526017606258392,0.975000023841858,1.06903564929962,0.0833333358168602,10.6616563796997,3.2396694214876,11.8500003814697,0.047885574400425,29.46,0.768120765686035,0.142258897423744,2.0,0.492799282073975,6.0,120.563659667969,0.0,0.0,0.436047166585922,7.40144920349121,0.0136691089719534,0.0277777779847383,0.0,0.333333343267441,0.0,0.63245552778244,0.0237628296017647,0.263501137495041,10.5489377975464,0.226156309247017,,0.420354038476944,4.66280746459961,90.4861450195312,0.0,2.00999999046326,,10.3283681869507,2.0,,4.66418409347534,2.0,6.0,254.719192504883,0.205934926867485,0.200000002980232,-0.100861392915249,7.11111116409302,0.111111111111111,3.23966932296753,0.363566845655441,0.0,-0.00613918621093035,2.0,-0.300491183996201,5.65685415267944,0.0,0.120789863169193,1.4008,15.9959182739258,0.0,0.142576977610588,0.0944031327962875
InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,9.0,6.0,0.527492344379425,0.0,2.56053900718689,16.3718820861678,0.867387175559998,3.01500010490417,8.12590408325195,0.185395404696465,15.4544839859009,7.31985731272295,11.8500003814697,0.0556545257568359,53.31,0.858916103839874,0.176031038165092,3.81440443213296,1.50997591018677,10.0,274.908721923828,0.0,0.0833333358168602,0.198138728737831,12.1781301498413,0.152728706598282,0.0598527938127518,0.380039840936661,1.75078201293945,0.0,1.0433896780014,0.0614234358072281,0.168767645955086,29.6216793060303,0.322108894586563,1.0,0.515040934085846,4.82572317123413,31.9904937744141,0.0,2.77999997138977,0.0,38.0622100830078,3.0,0.0,38.7749366760254,3.0,12.0,499.724182128906,0.283767193555832,0.5,-0.234181568026543,16.3718814849854,0.19047619047619,7.31985712051392,0.472507685422897,0.0,-0.0358856171369553,3.81440448760986,-0.776972651481628,13.2383785247803,0.0,0.277588784694672,3.7262,34.9688529968262,0.0,0.616885542869568,1.80138278007507
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,2.0,0.636592984199524,0.0,0.0,5.0,0.179973229765892,1.71300005912781,0.0,0.0,8.07244873046875,2.25,11.9985990524292,0.022532295435667,0.0,1.0,0.0,4.0,0.40824830532074,0.0,125.229476928711,0.0,0.0,0.491586685180664,7.406005859375,0.0698222741484642,0.0,0.0,0.0,0.0,2.0,0.0,0.290856301784515,12.7127532958984,0.426768273115158,0.0,0.522753715515137,5.41268491744995,94.1394577026367,0.0,1.78999996185303,0.0,5.90347480773926,0.0,0.0,0.0,0.0,0.0,344.598419189453,0.0280767232179642,0.0,-0.0164020527154207,5.0,0.0,2.25,0.363407015800476,0.0,-0.00710728205740452,4.0,-0.102739945054054,1.0,0.0,0.0883190557360649,2.1489,34.9693794250488,0.0,0.288675129413605,0.261908501386642
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InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,4.0,10.0,0.630715668201447,0.0,0.788991153240204,9.09090909090909,0.671728909015656,0.61599999666214,1.6854807138443,0.0833333358168602,11.158863067627,4.13265306122449,11.8500003814697,0.0530049987137318,52.82,0.630619466304779,0.142258897423744,3.26530612244898,0.901047587394714,6.0,128.94499206543,0.0,0.0,0.338392823934555,8.32169437408447,0.0569176711142063,0.0277777779847383,0.0,0.965489387512207,0.0,1.14471423625946,0.0248451996594667,0.205735564231873,12.9089260101318,0.172881662845612,,0.437931329011917,4.69335746765137,91.2854080200195,0.0,2.00999999046326,,12.3286466598511,3.0,,9.16246128082275,3.0,6.0,220.19677734375,0.186470657587051,0.0,-0.090660572052002,9.09090900421143,0.0909090909090909,4.13265323638916,0.369284301996231,,-0.00854060240089893,3.26530623435974,-0.393297582864761,6.29469060897827,0.0,0.137440055608749,2.0001,15.9959192276001,0.0,0.249071195721626,0.483025163412094
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InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,4.0,10.0,0.750529944896698,0.0,1.10268676280975,11.0769230769231,0.818694651126862,1.36000001430511,1.81219387054443,0.0833333358168602,17.4476909637451,5.671875,11.9962491989136,0.0378677658736706,41.82,0.839829087257385,0.117851130664349,4.1522491349481,0.81649661064148,6.0,105.180465698242,0.0,0.0,0.319197446107864,8.43958759307861,0.0313366018235683,0.0277777779847383,0.0,0.965489387512207,0.0,1.61887037754059,0.0237628296017647,0.200870364904404,14.9089260101318,0.0871206000447273,1.0,0.385739237070084,4.70232963562012,211.254623413086,1.0,2.23000001907349,1.0,15.3286466598511,3.0,0.0,13.1624612808228,3.0,6.0,354.085021972656,0.27417328953743,0.142857149243355,-0.143512085080147,11.0769233703613,0.230769230769231,5.671875,0.249470084905624,0.0,-0.00526176439598203,4.15224933624268,-0.272127479314804,6.74402570724487,0.0,0.161129385232925,2.6932,15.9982614517212,0.0,0.242576986551285,0.444171845912933
InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,3.0,13.0,0.533365190029144,0.0,2.95849251747131,17.3553719008264,0.88385671377182,1.42700004577637,9.75466823577881,0.136082768440247,29.5117263793945,6.62993572084481,11.9961957931519,0.0263805780559778,85.89,0.713140606880188,0.311449229717255,3.85484830458061,2.48182725906372,5.0,262.625885009766,0.0,0.16666667163372,0.197710931301117,12.3654870986938,0.1273442953825,0.0767608880996704,0.854316294193268,4.39421653747559,1.0,2.7623987197876,0.2112747579813,0.176587790250778,38.2983703613281,0.223126247525215,0.0,0.511789679527283,4.62834453582764,37.5563735961914,3.0,2.23000001907349,0.0,52.3503837585449,4.0,1.0,52.4821090698242,5.0,6.0,401.361328125,0.429036676883698,0.0,-0.248921349644661,17.3553714752197,0.136363636363636,6.62993574142456,0.466634839773178,0.0,-0.082136370241642,3.85484838485718,-0.77327573299408,11.9949750900269,1.0,0.311654657125473,2.3888,34.9688529968262,2.0,1.49243760108948,1.63039898872375
InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.0,3.0,0.790172755718231,0.0,0.754846334457397,14.0,1.0566645860672,2.89299988746643,0.144337564706802,0.0,25.4417610168457,11.0769230769231,11.9962329864502,0.0399250872433186,67.77,0.805596053600311,0.0,13.0909090909091,0.40824830532074,0.0,96.7205657958984,0.0,0.0,0.247911497950554,7.54376935958862,0.119537778198719,0.0,0.0,0.0,9.0,0.0,0.0,0.193568557500839,15.9089260101318,0.354850590229034,0.0,0.501596033573151,3.72104740142822,267.512145996094,10.0,2.33999991416931,0.0,11.8303689956665,1.0,0.0,10.8303689956665,2.0,0.0,371.342132568359,0.221651524305344,0.0,-0.105205483734608,14.0,0.769230769230769,11.0769233703613,0.20982725918293,0.0,-0.00447875773534179,13.0909090042114,-0.280593127012253,2.20812511444092,0.0,0.278729856014252,0.489099999999999,15.9982614517212,0.0,0.0645497217774391,1.1329597234726
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InChI%3D1S%2FC6H3N3O5%2Fc10-6-8-7-5%2814-6%293-1-2-4%2813-3%299%2811%2912%2Fh1-2H%2C%28H%2C8%2C10%29,2.0,14.0,0.789066314697266,0.235702261328697,1.74958980083466,10.5155555555556,1.10828256607056,0.672999978065491,3.23302745819092,0.321975260972977,9.68762111663818,4.24489795918367,11.9989995956421,0.0411126278340816,118.11,0.85438323020935,0.435857951641083,2.34319526627219,1.12200844287872,0.0,94.5522537231445,0.0544331036508083,0.0,0.246498793363571,7.81094789505005,,0.0515597760677338,0.25,2.52506470680237,3.0,0.0,0.0492051392793655,0.115472048521042,18.9523086547852,,0.0,,3.33990859985352,259.151306152344,0.0,1.24000000953674,0.0,21.4234485626221,5.0,0.0,17.874942779541,5.0,10.0,382.982269287109,0.577701210975647,1.55976951122284,-0.360834300518036,10.5155553817749,0.133333333333333,4.24489784240723,0.210933685302734,0.365148365497589,0.301262348890305,2.34319519996643,-0.29626676440239,3.69772696495056,2.0,0.335358798503876,1.4666,16.0170707702637,0.0,0.235366374254227,
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,4.0,8.0,0.641843378543854,0.0,0.333333343267441,6.125,0.518352389335632,-0.167999997735023,1.13807117938995,0.0833333358168602,7.42565584182739,2.52,11.9935512542725,0.0553417839109898,52.04,0.825100421905518,0.16666667163372,1.48760330578512,0.471404522657394,6.0,119.176940917969,0.0,0.0,0.372716456651688,7.88406467437744,0.00277631031349301,0.0277777779847383,0.16666667163372,1.0,0.0,0.0,0.0320750139653683,0.153498813509941,8.7199764251709,0.43301597237587,0.0,0.571077346801758,5.67403602600098,94.3970413208008,0.0,1.89999997615814,0.0,9.02472877502441,2.0,0.0,2.33237051963806,2.0,6.0,274.552917480469,0.0339698940515518,0.0,-0.007046930026263,6.125,0.0,2.51999998092651,0.358156621456146,0.0,0.007046930026263,1.48760330677032,-0.289247095584869,4.29827976226807,0.0,0.0639757141470909,0.851,14.0092792510986,0.0,0.16666667163372,0.0154129872098565
InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,10.0,6.0,0.742459297180176,0.0,3.75096321105957,22.2908093278464,1.29377043247223,4.98299980163574,11.5645866394043,0.20412415266037,38.7434158325195,10.518626734843,11.8500003814697,0.0327160134911537,30.74,0.944090247154236,0.102062076330185,5.51770095793419,1.86007499694824,10.0,176.9443359375,0.0,0.0680413842201233,0.1786098331213,14.6595668792725,0.242280527949333,0.0641500279307365,0.733593225479126,3.51675915718079,4.0,6.55764675140381,0.0320750139653683,0.148414939641953,27.9089260101318,0.340933263301849,1.0,0.414465188980103,4.36907863616943,333.165161132812,2.0,3.66000008583069,0.0,44.8266448974609,2.0,1.0,53.8232002258301,2.0,12.0,648.640808105469,0.365134090185165,0.5,-0.21440914273262,22.2908096313477,0.333333333333333,10.518627166748,0.257540702819824,0.0,0.00131367926951498,5.51770114898682,-0.448776870965958,17.9223556518555,0.0,0.258716732263565,3.2375,15.9959268569946,2.0,1.13878762722015,3.48651432991028
InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.0,6.0,0.662943065166473,0.0,0.0,10.0,0.648236930370331,0.92900002002716,1.64746475219727,0.0,13.6432771682739,4.7603305785124,11.9963998794556,0.040587492287159,76.75,0.772478878498077,0.0,4.48,0.90824830532074,0.0,124.433654785156,0.0,0.0,0.342060387134552,7.70458602905273,0.153753504157066,0.0,0.16666667163372,0.333333343267441,0.0,2.0,0.0,0.238686218857765,12.6289024353027,0.281515568494797,0.0,0.394298076629639,3.37362122535706,120.309631347656,1.0,1.46000003814697,1.0,12.5744714736938,5.0,1.0,11.4906749725342,5.0,0.0,285.181396484375,0.157751485705376,0.0,-0.112928420305252,10.0,0.444444444444444,4.76033067703247,0.337056964635849,1.0,-0.0836131647229195,4.48000001907349,-0.32957997918129,1.41421353816986,0.0,0.253991484642029,1.1186,15.9982604980469,1.0,0.528958976268768,0.930290102958679
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,3.0,7.0,,0.144337564706802,0.20412415266037,5.14285714285714,,1.057000041008,0.20412415266037,0.102062076330185,7.24682807922363,2.34375,11.9939661026001,,30.21,,0.102062076330185,1.18518518518519,0.20412415266037,0.0,,0.039283711463213,0.0,,6.5589337348938,,0.0226804614067078,0.0,0.0,3.0,0.0,0.00925925932824612,,8.54893779754639,,0.0,,3.51624727249146,,0.0,1.78999996185303,0.0,5.10656118392944,1.0,0.0,2.66418385505676,2.0,5.0,,0.315179973840714,0.333333343267441,-0.123790875077248,5.14285707473755,0.142857142857143,2.34375,,0.0,0.13036136329174,1.1851851940155,,2.82842707633972,1.0,0.203258097171783,1.0921,16.0007247924805,0.0,0.0680413842201233,
InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,4.0,7.0,0.614631235599518,0.0,1.93070554733276,17.0526315789474,1.09354782104492,-0.565999984741211,3.69580769538879,0.0833333358168602,22.795726776123,9.03125,11.9962062835693,0.045217152684927,71.01,0.83015525341034,0.107038088142872,5.87755102040816,1.10649311542511,5.0,238.359451293945,0.0,0.0,0.185648679733276,10.3184604644775,0.0722501277923584,0.0277777779847383,0.319035589694977,2.10257887840271,2.0,0.0,0.0320644564926624,0.155233219265938,36.6944198608398,0.184056773781776,0.0,0.524708032608032,4.10146331787109,141.804153442383,5.0,2.23000001907349,0.0,32.1542167663574,2.0,1.0,31.9696884155273,3.0,6.0,513.470153808594,0.423909604549408,0.0,-0.160487040877342,17.0526313781738,0.421052631578947,9.03125,0.38536873459816,0.0,0.148728415369987,5.87755107879639,-0.685645520687103,10.9631490707397,0.0,0.295597225427628,-0.1265,34.9698524475098,1.0,0.474745899438858,1.03798806667328
InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,4.0,0.750743985176086,0.0,0.888071179389954,8.1,0.447399944067001,1.98199999332428,3.25038290023804,0.0589255653321743,16.2628974914551,2.56,11.8999996185303,0.0238155741244555,17.07,0.876499950885773,0.235702261328697,2.28571428571429,1.78445708751678,2.0,95.9307022094727,0.0,0.25,0.49388512969017,9.56506633758545,0.154393345117569,0.0360843911767006,0.0,0.5,2.0,2.40187382698059,0.122984565794468,0.261582762002945,10.7744693756104,0.285629451274872,0.0,0.40325528383255,4.75880908966064,193.006744384766,2.0,2.33999991416931,0.0,11.6641836166382,1.0,0.0,10.3283681869507,1.0,0.0,337.3369140625,0.124263778328896,0.0,-0.0354303121566772,8.10000038146973,0.0,2.55999994277954,0.249256014823914,0.0,0.0151210743933916,2.28571438789368,-0.148542150855064,4.1601676940918,0.0,0.155949324369431,2.3218,15.9949169158936,0.0,1.49456429481506,0.993223190307617
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InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,0.0,3.0,0.15177258849144,0.0833333358168602,3.09830212593079,15.39,0.308727294206619,1.2849999666214,29.0289497375488,0.588782012462616,8.80882835388184,4.01388888888889,11.9985370635986,0.0300169140100479,80.26,0.568086683750153,2.0444324016571,1.36979785969084,3.01980042457581,2.0,423.678192138672,0.0729166641831398,0.291666656732559,0.162827834486961,15.1798362731934,0.194071114063263,0.54183828830719,2.50982856750488,7.18623638153076,1.0,0.0,1.89923989772797,0.13060587644577,68.374397277832,0.334731340408325,0.0,0.534965038299561,5.2109375,-347.869842529297,0.0,1.35000002384186,0.0,145.584228515625,2.0,0.0,129.548065185547,4.0,0.0,283.751647949219,0.657990097999573,0.0,-0.121664300560951,15.3900003433228,0.1,4.01388883590698,0.848227441310883,0.0,-0.171507894992828,1.36979782581329,-1.72541677951813,0.0,0.0,0.267359584569931,0.5641,34.9739608764648,2.0,2.56434440612793,1.41030502319336
InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.0,6.0,0.698030531406403,0.0,0.501885175704956,12.0,0.759506523609161,2.33899998664856,0.71129447221756,0.0,18.0161056518555,7.63888888888889,11.996319770813,0.0356924422085285,76.75,0.793470561504364,0.0,6.25,0.5,0.0,125.340270996094,0.0,0.0,0.307399660348892,7.66523551940918,0.0856656432151794,0.0,0.16666667163372,0.0,4.0,0.142857149243355,0.0,0.214491844177246,14.6289024353027,0.0962413549423218,0.0,0.389111369848251,3.36379647254944,164.395462036133,5.0,1.67999994754791,1.0,14.4082860946655,5.0,1.0,12.4906749725342,5.0,0.0,329.3505859375,0.157817542552948,0.0,-0.112798593938351,12.0,0.636363636363636,7.63888883590698,0.301969438791275,1.0,-0.0830141082406044,6.25,-0.328564077615738,1.34123075008392,0.0,0.253991901874542,2.0429,15.9982614517212,0.0,0.120710678398609,0.953942775726318
InChI%3D1S%2FC7H14N4O4%2Fc1-11%2810-15%297%2814%299-4-2-3-5%288%296%2812%2913%2Fh5H%2C2-4%2C8H2%2C1H3%2C%28H%2C9%2C14%29%28H%2C12%2C13%29,0.0,6.0,0.605738699436188,0.0,0.655150592327118,15.0,1.07950043678284,-3.08800005912781,1.49162459373474,0.0,18.5408973693848,8.18685121107266,11.996319770813,0.0563501641154289,133.03,0.57356595993042,0.0,6.9757785467128,1.04044008255005,0.0,192.827392578125,0.0,0.0,0.18759723007679,7.8368878364563,0.154382154345512,0.0,0.402368932962418,0.965489387512207,3.0,0.622369885444641,0.0,0.154790803790092,19.5378284454346,0.202221393585205,0.0,0.464280426502228,3.21732497215271,103.430450439453,3.0,1.35000002384186,2.0,21.6776790618896,6.0,1.0,14.9889516830444,7.0,0.0,280.522644042969,0.45179757475853,0.0,-0.260185122489929,15.0,0.5,8.18685150146484,0.394261330366135,1.41421353816986,-0.0804552808403969,6.97577857971191,-0.702621936798096,3.63971734046936,0.0,0.295271992683411,-2.3458,15.9992923736572,1.0,0.315277129411697,1.39449977874756
InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,4.0,12.0,0.740943789482117,0.0,2.29371356964111,11.484375,0.531359612941742,1.06299996376038,8.21102619171143,0.122617043554783,16.9228973388672,4.10763888888889,,0.0310646127909422,32.67,1.0,0.297409504652023,1.96875,1.67619574069977,6.0,108.353096008301,0.0,0.20412415266037,0.288316011428833,,0.0759242624044418,0.0439152084290981,0.484410911798477,2.38110160827637,0.0,3.32610726356506,0.100574560463428,0.105061553418636,16.4944458007812,0.346869856119156,0.0,0.436310112476349,,201.554748535156,0.0,2.45000004768372,1.0,27.9936656951904,3.0,0.0,25.4913864135742,3.0,6.0,418.260925292969,0.0753476917743683,0.0,-0.0392419509589672,11.484375,0.0625,4.10763883590698,0.259056210517883,1.0,0.00809386279433966,1.96875,-0.18577928841114,7.18623638153076,1.0,,3.4349,,0.0,1.10153687000275,0.722951054573059
InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,7.0,11.0,0.61018830537796,0.0,1.43704426288605,7.63888888888889,0.42781001329422,1.67700004577637,2.71106457710266,0.151374712586403,9.17886257171631,3.1640625,11.8500003814697,0.0465419292449951,26.02,0.942234098911285,0.282117545604706,1.6,0.622008442878723,8.0,147.272918701172,0.0,0.0,0.431352555751801,9.15949249267578,0.000866066780872643,0.0518340393900871,0.0833333358168602,1.65096366405487,0.0,0.0,0.0737416818737984,0.177004963159561,11.3599882125854,0.286340147256851,0.0,0.518250107765198,5.73497915267944,83.2594375610352,0.0,2.45000004768372,0.0,14.3323707580566,1.0,0.0,8.33237075805664,1.0,11.0,355.981018066406,0.0153828430920839,0.0,-0.00503009604290128,7.63888883590698,0.0,3.1640625,0.38981169462204,0.0,-0.000175877154106274,1.60000002384186,-0.2733014523983,10.6178750991821,0.0,0.123880438506603,2.422,14.0030794143677,0.0,0.262891709804535,0.00695415772497654
InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,2.0,17.0,0.526341319084167,0.214076176285744,2.89882826805115,12.0554016620499,0.64110803604126,2.58500003814697,5.29344415664673,0.411054402589798,14.1244487762451,4.93827160493827,11.9884147644043,0.0401401221752167,76.26,0.891815543174744,0.671273171901703,2.29072315558802,1.10549890995026,7.0,227.950942993164,0.0628882050514221,0.0,0.244399026036263,9.62836265563965,5.66795415579691e-06,0.104837149381638,0.358304977416992,2.52506470680237,0.0,0.0,0.120751820504665,0.193092212080956,20.4033718109131,0.260089844465256,0.0,0.504258871078491,3.42927932739258,25.3538055419922,0.0,2.00999999046326,1.0,28.2619762420654,3.0,0.0,24.3769435882568,3.0,15.0,429.191284179688,0.384926021099091,0.666666686534882,-0.209177553653717,12.055401802063,0.105263157894737,4.93827152252197,0.473658680915833,0.577350258827209,0.150061786174774,2.29072308540344,-0.576938152313232,10.1808624267578,3.0,0.27791365981102,3.0257,15.9969272613525,0.0,0.335732460021973,6.55795083730482e-05
InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,4.0,7.0,0.738021552562714,0.0833333358168602,8.44656085968018,35.3107638888889,1.88676297664642,4.80000019073486,20.7547798156738,0.47696790099144,66.9135894775391,15.48,11.8999996185303,0.0267848894000053,29.54,0.960943639278412,1.06582605838776,7.84765625,3.69371318817139,7.0,216.260116577148,0.0833333358168602,0.235702261328697,0.121911883354187,12.7248973846436,0.197565734386444,0.399425983428955,1.10567438602448,9.73582553863525,12.0,8.45406913757324,0.893241763114929,0.104098469018936,61.3344345092773,0.355562895536423,1.0,0.444926530122757,4.8863673210144,392.968048095703,15.0,5.19999980926514,0.0,85.8773727416992,3.0,1.0,87.629867553711,3.0,6.0,793.247680664062,0.461381554603577,0.5,-0.227630451321602,35.3107643127441,0.291666666666667,15.4799995422363,0.261978417634964,0.0,0.133353546261787,7.84765625,-0.669751644134521,38.9654388427734,0.0,0.262490808963776,10.4663,34.969856262207,5.0,3.03668212890625,4.11373949050903
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InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,2.0,8.0,0.815522313117981,0.117851130664349,3.17443227767944,20.3136,1.75914323329926,3.28099989891052,3.88759779930115,0.222222223877907,42.3762092590332,12.3688888888889,11.8900003433228,0.0384317636489868,46.15,0.88009786605835,0.312285453081131,7.42439737034332,0.666666686534882,4.0,124.789985656738,0.0294627826660872,0.0,0.175373822450638,9.76204872131348,0.0672890469431877,0.0548540242016315,0.16666667163372,3.30192732810974,4.0,1.04504311084747,0.0733043998479843,0.07382932305336,27.8723449707031,0.222013667225838,5.0,0.517014861106873,5.0154275894165,426.870239257812,11.0,3.0,0.0,32.8735809326172,5.0,0.0,30.9851036071777,5.0,6.0,595.342407226562,0.837394177913666,0.0,-0.519023835659027,20.3136005401611,0.52,12.3688888549805,0.18447770178318,0.0,0.398305952548981,7.42439746856689,-0.397932350635529,11.9529457092285,1.0,0.15946426987648,3.7177,15.9989385604858,0.0,0.321975260972977,1.34846448898315
InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.0,3.0,0.775088429450989,0.144337564706802,0.20412415266037,5.14285714285714,0.284483700990677,0.46000000834465,0.20412415266037,0.102062076330185,10.3636560440063,2.34375,11.8999996185303,0.0267022754997015,32.67,1.0,0.102062076330185,1.18518518518519,0.20412415266037,0.0,73.3129119873047,0.111803397536278,0.0,0.443878471851349,6.7030177116394,0.111397512257099,0.0500000007450581,0.0,0.0,2.0,0.0,0.020412415266037,0.122495785355568,8.49444484710693,0.372879594564438,0.0,0.586648046970367,3.12324786186218,179.337432861328,4.0,1.57000005245209,1.0,4.99655437469482,3.0,1.0,2.66418385505676,3.0,0.0,325.963256835938,0.0585289783775806,0.0,-0.0315862894058228,5.14285707473755,0.142857142857143,2.34375,0.224911570549011,1.0,-0.0246056914329529,1.1851851940155,-0.0825501680374146,0.0,1.0,0.097747191786766,0.7015,15.9949169158936,0.0,0.100000001490116,0.459586054086685
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InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.0,3.0,0.84377670288086,0.0,1.38397324085236,13.0666666666667,0.668622851371765,4.59000015258789,0.492799282073975,0.0,27.8549671173096,9.2421875,11.8999996185303,0.0251063741743565,32.67,1.0,0.0,6.9757785467128,0.20412415266037,0.0,76.1294860839844,0.0,0.0,0.205598652362823,8.06334781646729,0.120496101677418,0.0,0.0,0.0,10.0,0.0,0.0,0.0567370988428593,16.4944458007812,0.357869058847427,0.0,0.552543818950653,3.46332454681396,335.053039550781,12.0,2.45000004768372,1.0,18.3289241790771,3.0,1.0,18.3289241790771,3.0,0.0,487.31201171875,0.0583857148885727,0.0,-0.0322742648422718,13.0666666030884,0.0666666666666667,9.2421875,0.156223297119141,1.0,-0.0211942940950394,6.97577857971191,-0.123793967068195,0.0,1.0,0.097393698990345,3.8223,15.9949188232422,0.0,0.100000001490116,1.05708587169647
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InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,2.0,14.0,0.602271556854248,0.117851130664349,1.31662976741791,12.0714285714286,1.06068336963654,2.30399990081787,1.80959224700928,0.151374712586403,10.3912420272827,5.77777777777778,11.9989995956421,0.0511392243206501,127.43,0.765653312206268,0.243120849132538,4.38781163434903,1.11237239837646,0.0,213.641418457031,0.0340206921100616,0.0,0.223942279815674,7.75269746780396,,0.0348563715815544,0.16666667163372,0.825481832027435,3.0,0.0,0.0299908090382814,0.168795615434647,18.5378284454346,,0.0,,3.3362238407135,109.871124267578,0.0,1.24000000953674,1.0,18.344783782959,6.0,0.0,15.0448522567749,5.0,5.0,411.273712158203,0.42872342467308,0.793700516223907,-0.199100345373154,12.0714282989502,0.285714285714286,5.77777767181396,0.397728472948074,0.365148365497589,0.24694661796093,4.3878116607666,-0.700454711914062,4.14186000823975,1.0,0.278227478265762,1.1273,16.0169982910156,0.0,0.213915511965752,
InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,5.0,9.0,0.715032994747162,0.0,2.19055509567261,14.409972299169,0.841291904449463,1.36800003051758,6.55738353729248,0.157617628574371,23.1405181884766,6.43786982248521,11.9989995956421,0.0355760417878628,52.98,0.911722838878632,0.241395398974419,3.32179930795848,1.145756483078,5.0,154.809707641602,0.0,0.0,0.233412593603134,10.5141019821167,0.126986294984818,0.0654083490371704,0.317509919404984,2.94168281555176,2.0,3.26598644256592,0.114277958869934,0.199045017361641,20.6289024353027,0.215520590543747,0.0,0.464857310056686,3.4320969581604,233.635437011719,2.0,2.33999991416931,1.0,31.3496513366699,5.0,2.0,29.8476505279541,5.0,6.0,495.2978515625,0.26007816195488,0.0,-0.158165335655212,14.4099721908569,0.157894736842105,6.43787002563477,0.284967005252838,1.0,0.0449223928153515,3.32179927825928,-0.335285812616348,9.5262804031372,1.0,0.23428700864315,1.7786,16.0168743133545,2.0,0.668660879135132,1.40538763999939
InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,2.0,20.0,,0.117851130664349,3.39449071884155,18.3402646502836,,1.70799994468689,5.64115619659424,0.20412415266037,20.7040691375732,8.203125,11.9962329864502,,162.81,,0.407100260257721,5.55149744338934,2.05807828903198,0.0,,0.0340206921100616,0.0,,9.23913860321045,,0.0434052012860775,0.25,6.34884834289551,3.0,3.29121708869934,0.0508345440030098,,28.0322742462158,,0.0,,3.41711711883545,,0.0,1.46000003814697,2.0,35.4770164489746,9.0,0.0,38.2806015014648,8.0,11.0,,0.732638657093048,0.872871577739716,-0.532015383243561,18.3402652740479,0.173913043478261,8.203125,,0.817190229892731,-0.145696371793747,5.55149745941162,,4.26370668411255,2.0,0.278107702732086,2.7788,16.0000076293945,0.0,0.488340705633163,
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,6.0,14.0,0.474327027797699,0.0,2.18593811988831,12.4567474048443,0.538505494594574,1.55599999427795,4.9586329460144,0.136082768440247,10.4520702362061,5.10416666666667,11.9985237121582,0.0428596548736095,52.04,0.91825795173645,0.350732952356339,2.83111111111111,1.27614235877991,10.0,248.12043762207,0.0,0.0,0.264956295490265,10.3384552001953,0.000728258048184216,0.0481125228106976,0.416666656732559,5.26933193206787,0.0,0.0,0.106388509273529,0.10936301201582,32.1454849243164,0.166093170642853,0.0,0.496960997581482,6.11198806762695,-24.2355556488037,0.0,2.33999991416931,0.0,37.3562355041504,2.0,0.0,24.1393203735352,2.0,12.0,433.422637939453,0.0893483683466911,0.0,-0.0188184101134539,12.4567470550537,0.0588235294117647,5.10416650772095,0.525672972202301,0.0,0.0187403708696365,2.83111119270325,-0.596798717975616,15.0080585479736,0.0,0.136612713336945,3.8248,34.970157623291,0.0,0.660660147666931,0.00956003833562136
InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,4.0,9.0,0.532074570655823,0.0,0.919957399368286,8.1,0.276521116495132,3.21700000762939,1.49826681613922,0.0833333358168602,8.90844917297363,3.40828402366864,11.9989995956421,0.0255804397165775,45.82,1.0,0.131445854902267,2.28571428571429,0.788675129413605,5.0,168.581115722656,0.0,0.0,0.243821561336517,7.63876724243164,0.0136769022792578,0.0277777779847383,0.16666667163372,0.333333343267441,0.0,1.0,0.0402003787457943,0.243258088827133,11.9089260101318,0.247206509113312,0.0,0.474111139774323,3.5094678401947,23.1112155914307,0.0,1.89999997615814,0.0,12.660737991333,2.0,0.0,7.49455308914185,0.0,6.0,360.2734375,0.0585465095937252,0.0,-0.000107118183223065,8.10000038146973,0.1,3.40828394889832,0.4679254591465,0.0,-0.0142387691885233,2.28571438789368,-0.243182599544525,5.65685415267944,0.0,0.175347775220871,2.4264,16.0168704986572,0.0,0.278470069169998,0.0923255681991577
InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.0,0.0,0.0,0.875,9.125,14.3520710059172,0.0,6.35799980163574,86.328125,3.5625,5.03999996185303,2.33333333333333,11.9985313415527,0.0,0.0,1.0,11.3125,0.478710002519526,5.0,0.0,473.56787109375,0.941946685314178,0.75,0.0877137333154678,17.4356994628906,0.257881075143814,4.06130933761597,6.40625,0.0,2.0,0.0,13.5892601013184,0.126115366816521,114.553039550781,0.311087131500244,0.0,0.401108771562576,9.8203125,-473.56787109375,0.0,1.24000000953674,0.0,318.319915771484,0.0,0.0,321.417358398438,0.0,0.0,473.56787109375,0.602841317653656,0.0,0.102716021239758,14.3520708084106,0.0,2.33333325386047,1.0,0.0,-0.694082379341125,0.478709995746613,-1.80262756347656,0.0,0.0,0.228884190320969,6.223,34.9799118041992,0.0,5.75434112548828,1.77187514305115
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InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,3.0,15.0,,0.235702261328697,2.04432225227356,11.484375,,0.989000022411346,3.33648824691772,0.287457466125488,12.0112419128418,4.88842975206612,11.9989995956421,,138.14,,0.499262422323227,2.57142857142857,1.03745746612549,0.0,,0.113077633082867,0.0,,9.82960891723633,,0.111281804740429,0.25,2.52506470680237,4.0,0.0,0.119003258645535,,24.89111328125,,0.0,,3.40932416915894,,0.0,1.35000002384186,0.0,26.0728435516357,5.0,0.0,22.8837566375732,5.0,10.0,,0.369802713394165,0.666666686534882,-0.196324601769447,11.484375,0.1875,4.88842964172363,,0.338061690330505,0.155019819736481,2.57142853736877,,5.69378614425659,2.0,0.277917504310608,2.1201,31.9720726013184,0.0,0.35037836432457,
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InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.0,3.0,0.727759182453156,0.0,0.144337564706802,9.0,0.78384792804718,-1.692999958992,0.492799282073975,0.0,12.55006980896,6.125,11.9989995956421,0.0589849688112736,73.13,0.69310450553894,0.0,4.5,0.20412415266037,0.0,91.1272506713867,0.0,0.0,0.366119414567947,7.13175678253174,0.121120013296604,0.0,0.0,0.0,0.0,0.0,0.0,0.194774657487869,12.0433835983276,0.177737876772881,0.0,0.456180244684219,3.20545434951782,152.475830078125,4.0,1.35000002384186,1.0,10.1034860610962,5.0,1.0,9.43529987335205,5.0,0.0,232.003112792969,0.250739067792892,0.0,-0.0786714255809784,9.0,0.625,6.125,0.272240787744522,1.0,0.0912355184555054,4.5,-0.293222516775131,0.0,0.0,0.17384572327137,-1.0456,16.0169315338135,0.0,0.100000001490116,0.741105139255524
InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,0.0,3.0,0.654615461826324,0.0,4.33341693878174,50.0,3.7225935459137,1.73099994659424,12.2703666687012,0.0,73.4192123413086,27.5625,11.9961042404175,0.0351281650364399,301.45,0.645923495292664,0.0,24.1229672532858,4.36735963821411,0.0,357.719116210938,0.0,0.0,0.0690142884850502,11.1920433044434,0.15790393948555,0.0,0.733301997184753,18.2536315917969,20.0,8.43891620635986,0.0,0.0462505519390106,61.9770240783691,0.203410133719444,2.0,0.413227051496506,3.94511389732361,320.274353027344,14.0,3.44000005722046,0.0,78.1247863769531,11.0,0.0,91.8885192871094,15.0,0.0,668.991088867188,1.58742237091064,3.92770051956177,-0.684777438640594,50.0,0.63265306122449,27.5625,0.345384538173676,0.0,0.176066890358925,24.1229667663574,-1.96409392356873,35.7020988464355,0.0,0.283436745405197,-3.49139999999999,16.0093593597412,10.0,1.8962630033493,4.4367618560791
InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.0,3.0,0.628568410873413,0.0,0.402368932962418,11.0,0.782781064510345,-1.04100000858307,1.17466759681702,0.0,14.7364835739136,6.69421487603306,11.9989995956421,0.050560187548399,73.13,0.706968069076538,0.0,5.28925619834711,0.492799282073975,1.0,152.568649291992,0.0,0.0,0.315609008073807,7.78607320785522,0.0801209285855293,0.0,0.0,0.0,1.0,0.200000002980232,0.0,0.168862283229828,14.0433835983276,0.143465578556061,0.0,0.353734880685806,3.3711256980896,105.621078491211,3.0,1.57000005245209,1.0,13.9889516830444,5.0,1.0,12.4355783462524,5.0,0.0,290.39306640625,0.254033863544464,0.0,-0.064105212688446,11.0,0.6,6.69421482086182,0.371431618928909,1.0,0.0156038934364915,5.28925609588623,-0.462558478116989,2.14913988113403,0.0,0.17403319478035,-0.491,16.0169315338135,1.0,0.229099437594414,0.690183877944946
InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,0.0,3.0,0.827916026115417,0.0833333358168602,5.38246870040894,17.4156378600823,1.20905148983002,3.77500009536743,15.3331117630005,0.428855359554291,36.6282081604004,6.02055164954029,11.8999996185303,0.0348515510559082,43.37,0.843810260295868,0.957115232944489,2.64412070759625,2.71815133094788,2.0,108.616027832031,0.0721687823534012,0.235702261328697,0.213890850543976,12.5839948654175,0.122658342123032,0.327493518590927,1.08504247665405,5.91708946228027,9.0,4.98152256011963,0.699958086013794,0.17683082818985,26.3234062194824,0.20976822078228,1.0,0.458143830299377,4.0418062210083,413.9482421875,8.0,3.44000005722046,0.0,50.3246421813965,3.0,0.0,41.9925537109375,3.0,0.0,532.596374511719,0.390694141387939,0.447213590145111,-0.18057207763195,17.4156379699707,0.0740740740740741,6.02055168151855,0.172083988785744,0.0,0.00770367262884974,2.64412069320679,-0.251303762197495,20.5622844696045,0.0,0.258329272270203,4.45,15.9969301223755,4.0,2.00180125236511,1.76967144012451
InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,4.0,14.0,,0.0,3.56174755096436,13.005,,4.15999984741211,8.09933853149414,0.16666667163372,9.88482761383057,4.83555555555556,11.9985237121582,,18.46,,0.536491930484772,2.4,1.60947573184967,0.0,,0.0,0.0,,9.7629337310791,,0.0520833320915699,0.5,9.51926708221436,12.0,0.0,0.152568072080612,,50.3999519348145,,2.0,,6.6611008644104,,0.0,2.11999988555908,0.0,65.4706115722656,2.0,0.0,42.8632583618164,2.0,12.0,,0.523164927959442,0.0,-0.147959813475609,13.0050001144409,0.0,4.83555555343628,,0.0,-0.067031167447567,2.40000009536743,,12.8930206298828,1.0,0.168600007891655,6.1982,34.9720077514648,0.0,0.890355944633484,
InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,5.0,17.0,0.429731965065002,0.0,3.65047097206116,13.9591836734694,0.565217971801758,1.80400002002716,12.7544097900391,0.16573129594326,11.4884490966797,5.080078125,11.9988346099854,0.0336739085614681,60.16,0.853158354759216,0.453905135393143,2.08601177003169,1.54314255714417,10.0,280.750061035156,0.0,0.0,0.228440493345261,12.0512847900391,0.0123744886368513,0.0614449754357338,0.656827688217163,17.2629127502441,0.0,0.0,0.17352993786335,0.148967191576958,107.425109863281,0.280473530292511,0.0,0.497125327587128,6.01527261734009,-69.1876525878906,0.0,2.45000004768372,0.0,76.1769180297852,3.0,0.0,118.756385803223,3.0,12.0,420.0205078125,0.302769124507904,0.0,-0.0717527121305466,13.9591836929321,0.0,5.080078125,0.570268034934998,0.0,-0.0514332093298435,2.08601188659668,-0.75006228685379,14.0497217178345,0.0,0.197130918502808,3.5692,78.91943359375,0.0,1.01051509380341,0.143070444464684
InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,2.0,7.0,0.567784607410431,0.0,0.451184451580048,6.125,0.498172044754028,-0.27700001001358,1.02022004127502,0.0833333358168602,9.29282760620117,2.52,11.9985370635986,0.0674311593174934,84.81,0.688615262508392,0.16666667163372,1.8,0.577350258827209,1.0,134.454833984375,0.0,0.0,0.39274725317955,8.70703887939453,2.64411603723147e-09,0.0166666675359011,0.0,0.5,0.0,0.0,0.0298142395913601,0.250124216079712,15.6221981048584,0.368321001529694,0.0,0.48434254527092,4.76155948638916,42.1732559204102,0.0,1.46000003814697,0.0,11.336124420166,4.0,0.0,7.77965068817139,4.0,6.0,214.216461181641,0.217491880059242,0.0,-0.164597168564796,6.125,0.0,2.51999998092651,0.432215422391891,0.0,-0.108617559075356,1.79999995231628,-0.379224181175232,2.14913988113403,1.0,0.22392526268959,0.4709,31.972677230835,0.0,0.191899105906487,1.39131666188064e-08
InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,0.0,6.0,0.544325649738312,0.0,1.90129578113556,18.05,1.54615437984467,-1.57200002670288,7.41556262969971,0.0453609228134155,22.7653121948242,8.44444444444444,11.9962682723999,0.0611764006316662,155.41,0.572776973247528,0.200232788920403,4.49632653061224,1.32572078704834,0.0,260.634643554688,0.0,0.0,0.138348758220673,9.31863594055176,0.110627517104149,0.0261891391128302,0.499979764223099,7.27411651611328,4.0,0.0,0.0653670728206635,0.083375409245491,34.2140007019043,0.185829058289528,1.0,0.424465477466583,3.55236673355103,50.7063789367676,3.0,1.24000000953674,2.0,43.9893760681152,10.0,1.0,42.746940612793,10.0,0.0,327.614501953125,0.822011291980743,1.62648916244507,-0.318532943725586,18.0499992370605,0.3,8.44444465637207,0.455674350261688,1.41421353816986,0.164539396762848,4.4963264465332,-1.29434084892273,4.38449954986572,1.0,0.236936092376709,-2.0775,34.9688529968262,5.0,0.53071403503418,1.29614639282227
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,6.0,0.650153994560242,0.0,0.176776692271233,7.0,0.377149969339371,1.5110000371933,0.0,0.0,9.70365619659424,6.0,11.9886989593506,0.0481030382215977,17.07,0.847785115242004,0.0,6.0,0.0,4.0,135.557189941406,0.0,0.0,0.513765335083008,6.97365760803223,0.0154648581519723,0.0,0.0,0.0,0.0,0.0,0.0,0.245679840445518,7.77446889877319,0.153753161430359,0.0,0.500748217105865,3.51526832580566,116.362342834473,0.0,2.00999999046326,0.0,4.33209180831909,1.0,0.0,3.33209204673767,1.0,0.0,328.497009277344,0.139346495270729,0.0,-0.0563381053507328,7.0,0.333333333333333,6.0,0.349846035242081,0.0,-0.0030517578125,6.0,-0.202943339943886,0.0,0.0,0.22660993039608,1.3176,16.0059242248535,0.0,0.0,0.104613594710827
InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.0,5.0,0.621490240097046,0.0,0.0,7.0,0.296703338623047,-0.0560000017285347,0.0,0.0,7.74403476715088,4.16666666666667,11.9989995956421,0.0304006282240152,56.46,0.760082185268402,0.0,2.66666666666667,0.20412415266037,0.0,116.099403381348,0.0,0.0,0.504935622215271,6.44725561141968,0.149932727217674,0.0,0.0,0.0,0.0,0.0,0.0,0.486229360103607,8.85443305969238,0.337501972913742,0.0,0.390480935573578,3.0316948890686,74.5288391113281,1.0,1.35000002384186,1.0,7.35654258728027,4.0,1.0,4.0517430305481,4.0,0.0,233.138229370117,0.147364437580109,0.0,-0.0776967480778694,7.0,0.333333333333333,4.16666650772095,0.378509759902954,1.0,-0.0777772441506386,2.66666674613953,-0.180702924728394,0.0,0.0,0.232184827327728,0.47078,16.0168170928955,0.0,0.0707106813788414,0.57854562997818
InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.0,3.0,0.757111489772797,0.0,0.0,6.0,0.26244729757309,0.148000001907349,0.0,0.0,10.3636560440063,3.2,11.9989995956421,0.0246421173214912,32.67,1.0,0.0,3.0,0.288675129413605,0.0,74.4966812133789,0.0,0.0,0.479591101408005,6.26775693893433,0.149746030569077,0.0,0.0,0.0,0.0,0.0,0.0,0.128855422139168,7.49444532394409,0.299942165613174,0.0,0.337212204933167,2.98603677749634,157.718063354492,1.0,1.46000003814697,1.0,4.8303689956665,3.0,1.0,1.33209192752838,3.0,0.0,306.71142578125,0.061939962208271,0.0,-0.0365616530179977,6.0,0.4,3.20000004768372,0.242888510227203,1.0,-0.0252580642700195,3.0,-0.0841955691576004,0.0,0.0,0.173511236906052,0.6195,16.0168151855469,0.0,0.141421362757683,0.60213702917099
InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,4.0,7.0,0.520952343940735,0.235702261328697,1.79766476154327,14.409972299169,0.765714704990387,2.25799989700317,5.38220500946045,0.534517824649811,19.0188980102539,4.83555555555556,11.9885129928589,0.0321619212627411,49.36,0.839204907417297,0.611966192722321,2.96296296296296,2.87827062606812,5.0,296.0361328125,0.231455028057098,0.40824830532074,0.224032878875732,10.2970247268677,0.0765315592288971,0.363080412149429,0.873700141906738,1.77103018760681,2.0,2.00788974761963,0.332137167453766,0.198114201426506,35.7489128112793,0.127522051334381,1.0,0.494719505310059,4.24156522750854,25.8957386016846,1.0,2.33999991416931,0.0,31.4449653625488,2.0,0.0,28.8032245635986,3.0,6.0,518.601806640625,0.428459763526917,0.666666686534882,-0.172083809971809,14.4099721908569,0.210526315789474,4.83555555343628,0.479047656059265,0.0,0.15294186770916,3.32179927825928,-0.704121708869934,8.66465663909912,0.0,0.361884593963623,2.2551,34.9698524475098,1.0,2.25885272026062,1.05864787101746
InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,7.0,14.0,0.646685719490051,0.078567422926426,2.77318382263184,9.2421875,0.595066130161285,1.21399998664856,5.21580028533936,0.37359693646431,11.0948629379272,3.53875236294896,11.8500003814697,0.0488980114459991,39.16,0.86435604095459,0.648104131221771,1.546875,0.894173979759216,10.0,156.354736328125,0.0255155190825462,0.0,0.335337489843369,9.57759189605713,0.000545401708222926,0.110759600996971,0.191638320684433,5.14592981338501,0.0,0.0,0.144879311323166,0.134866386651993,15.1344566345215,0.193266198039055,0.0,0.514588415622711,5.70482206344604,129.82780456543,0.0,2.55999994277954,0.0,22.660737991333,1.0,0.0,16.3838348388672,2.0,15.0,382.509765625,0.133056908845901,0.0,-0.0528492480516434,9.2421875,0.0,3.53875231742859,0.353314280509949,0.0,-0.0224783755838871,1.546875,-0.325112104415894,14.2854290008545,1.0,0.135666489601135,3.1682,15.9949178695679,0.0,0.358413755893707,0.00594524899497628
InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.0,4.0,0.664074838161469,0.0,0.0,6.0,0.252124011516571,0.0769999995827675,0.0,0.0,8.47524166107178,2.22222222222222,11.9989995956421,0.0252343378961086,49.06,1.0,0.0,3.0,0.666666686534882,0.0,98.6008682250977,0.0,0.0,0.405615746974945,5.8690037727356,0.075243167579174,0.0,0.333333343267441,0.0,0.0,0.0,0.0,0.281850904226303,8.26891422271729,0.438456207513809,0.0,0.465218991041183,3.06007313728333,96.3185958862305,0.0,1.24000000953674,0.0,5.32836771011353,3.0,1.0,0.0,1.0,0.0,293.520324707031,0.0815666615962982,0.0,-0.0678412094712257,6.0,0.2,2.22222232818604,0.335925161838531,0.0,-0.0542560070753098,3.0,-0.127538040280342,0.0,0.0,0.2341438382864,0.2629,16.0168704986572,0.0,0.233333334326744,0.269903808832169
InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,4.0,7.0,0.659132122993469,0.0,1.9871152639389,19.047619047619,1.10230326652527,2.3840000629425,3.85086345672607,0.0833333358168602,35.6897621154785,9.20918367346939,11.9985160827637,0.0378215573728085,63.97,0.886220335960388,0.100592233240604,7.705112960761,2.29183745384216,5.0,231.701278686523,0.0,0.288675129413605,0.204955026507378,9.65967178344727,0.097586952149868,0.0277777779847383,0.433012694120407,0.793700516223907,1.0,3.03957056999207,0.0252291187644005,0.182491928339005,37.9383811950684,0.170014157891273,3.0,0.511766374111176,5.29558801651001,216.336730957031,3.0,2.45000004768372,0.0,37.040454864502,4.0,0.0,35.0936393737793,4.0,6.0,602.398742675781,0.528229415416718,1.10520946979523,-0.349520891904831,19.0476188659668,0.428571428571429,9.20918369293213,0.340867877006531,0.0,0.0938657894730568,7.70511293411255,-0.570052266120911,7.09485530853271,0.0,0.305258810520172,4.4678,34.9693794250488,1.0,1.62704074382782,1.68400537967682
InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,9.0,6.0,0.775962471961975,0.0,2.37833142280579,16.3718820861678,1.10575640201569,0.94599997997284,6.19167804718018,0.20412415266037,29.2665538787842,7.85204081632653,11.9883184432983,0.0389496088027954,26.56,0.971733331680298,0.102062076330185,4.49632653061224,1.3896895647049,9.0,127.222557067871,0.0,0.117851130664349,0.254213362932205,11.7221927642822,0.130093887448311,0.0569202154874802,0.488641947507858,0.5,0.0,1.44224953651428,0.0284601077437401,0.0930694490671158,21.4944458007812,0.336186587810516,1.0,0.341730266809464,5.64162874221802,313.417602539062,2.0,3.0,0.0,31.6017646789551,2.0,1.0,30.6572933197021,2.0,12.0,551.811157226562,0.346744775772095,0.0,-0.188120171427727,16.3718814849854,0.285714285714286,7.85204076766968,0.224037528038025,0.16666667163372,0.245501697063446,4.4963264465332,-0.319256335496902,8.09352588653564,1.0,0.132808655500412,1.5062,15.9949197769165,0.0,0.84426599740982,1.72521185874939
InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.0,6.0,0.61073362827301,0.0,0.40824830532074,12.0,0.702989459037781,-0.623000025749207,1.36094164848328,0.0,15.9212770462036,6.50887573964497,11.9886980056763,0.0350834168493748,82.33,0.745532095432281,0.0,5.32544378698225,0.810617208480835,1.0,158.553283691406,0.0,0.0,0.290560126304626,7.64604663848877,0.091128796339035,0.0,0.117851130664349,0.333333343267441,0.0,1.3731781244278,0.0,0.205271109938622,15.4033708572388,0.275701135396957,0.0,0.51023918390274,3.35900282859802,90.2064971923828,2.0,1.46000003814697,2.0,16.4600296020508,6.0,1.0,14.1548585891724,6.0,0.0,303.664947509766,0.348159313201904,0.0,-0.188544556498528,12.0,0.454545454545455,6.50887584686279,0.38926637172699,1.41421353816986,-0.0458924546837807,5.32544374465942,-0.448067963123322,1.89148318767548,0.0,0.236933574080467,0.4927,16.0061435699463,0.0,0.2597696185112,0.755619406700134
InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,5.0,6.0,0.589951276779175,0.096225045621395,1.85798621177673,13.4320987654321,1.13141012191772,0.681999981403351,4.20879936218262,0.334369868040085,18.3141040802002,6.25,11.8500003814697,0.0622521042823792,95.27,0.608990073204041,0.334931492805481,3.72889417360285,1.15082406997681,5.0,208.460540771484,0.0304290316998959,0.0,0.190218016505241,9.4895658493042,0.127244159579277,0.0887164399027824,0.164266422390938,2.24957680702209,2.0,0.0,0.0786565616726875,0.114248722791672,20.4033718109131,0.305227398872375,1.0,0.376858323812485,4.78477048873901,91.458869934082,2.0,2.00999999046326,0.0,24.4324111938477,4.0,1.0,22.5710258483887,6.0,11.0,309.598327636719,0.340355277061462,0.63245552778244,-0.151437699794769,13.4320983886719,0.222222222222222,6.25,0.410048693418503,1.0,-0.00092504604253918,3.72889423370361,-0.786392450332642,8.36483192443848,1.0,0.194254517555237,1.5889,15.9969272613525,2.0,0.454462468624115,1.22354996204376
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,2.0,0.374391496181488,0.0,0.0,4.0,0.0493191219866276,1.98599994182587,0.0,0.0,0.839999973773956,3.0,11.998706817627,0.0246595609933138,0.0,1.0,0.0,4.0,0.0,0.0,178.777572631836,0.0,0.0,0.5,6.08241701126099,2.11574716080243e-11,0.0,0.0,0.0,0.0,0.0,0.0,0.5,19.4255065917969,9.49126821581103e-09,0.0,0.965290248394012,4.83736896514893,-71.7892532348633,0.0,1.46000003814697,0.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,285.765869140625,0.0173531658947468,0.0,-0.0043382914736867,4.0,0.0,3.0,0.625608503818512,0.0,0.0043382914736867,4.0,-0.0824122950434685,0.0,0.0,0.128251567482948,1.3824,34.9701538085938,0.0,0.0,5.33969188309946e-11
InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,17.0,21.0,0.633209347724915,0.0,7.20896577835083,38.2360630526721,2.05412340164185,2.68099999427795,15.7033853530884,0.435395419597626,57.3606605529785,17.4798273597298,11.9989995956421,0.046756774187088,137.41,0.877463221549988,0.452560126781464,10.5217391304348,4.70675182342529,25.0,395.032043457031,0.0,0.577350258827209,0.113147720694542,12.8396139144897,0.0566700957715511,0.143186122179031,1.19935870170593,8.14331722259521,0.0,2.71137595176697,0.163336232304573,0.0908816307783127,64.6222991943359,0.254825085401535,0.0,0.384876519441605,6.05072832107544,286.931823730469,4.0,4.42999982833862,0.0,88.9937286376953,5.0,1.0,88.6613540649414,7.0,24.0,945.024291992188,0.628030180931091,0.0,-0.370806515216827,38.2360649108887,0.215686274509804,17.4798278808594,0.366790652275085,0.0,0.0136310057714581,10.5217390060425,-1.18986439704895,45.8561210632324,0.0,0.315372914075851,8.2844,31.9735298156738,0.0,1.90860903263092,1.96579837799072
InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,9.0,35.0,0.36751115322113,0.0,6.61624526977539,28.0193905817175,1.15349221229553,-1.82099997997284,18.2748794555664,0.252291202545166,36.3508987426758,10.285,11.9989995956421,0.041856836527586,238.2,0.778030872344971,0.527537286281586,6.02770083102493,5.54823064804077,16.0,509.737670898438,0.0,0.866025388240814,0.0908154621720314,12.33225440979,0.0126644307747483,0.0907095670700073,1.5820347070694,12.8613319396973,0.0,0.0,0.17900425195694,0.0951677933335304,61.8479270935059,0.255757242441177,0.0,0.493075788021088,6.34986352920532,-213.551773071289,0.0,2.00999999046326,1.0,87.10205078125,9.0,0.0,89.3111724853516,12.0,17.0,627.033447265625,0.804372847080231,0.0,-0.334137707948685,28.0193901062012,0.131578947368421,10.2849998474121,0.63248884677887,0.0,-0.154966369271278,6.02770090103149,-1.98516690731049,25.0843715667725,0.0,0.31914010643959,4.1754,31.9743843078613,0.0,1.75937747955322,0.347378760576248
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,5.0,0.634815990924835,0.0,1.22888016700745,12.0714285714286,0.862281918525696,0.834999978542328,4.0737771987915,0.0721687823534012,30.232105255127,5.77777777777778,11.9985513687134,0.0441764742136002,51.38,0.8364138007164,0.174230858683586,3.27272727272727,0.946923434734344,0.0,181.650436401367,0.0,0.144337564706802,0.222961068153381,8.28582668304443,0.124202348291874,0.0433229357004166,0.27629292011261,0.0,1.0,0.0,0.0699819251894951,0.242115512490273,37.3448333740234,0.360727339982986,1.0,0.44352188706398,4.2667441368103,134.120788574219,7.0,1.46000003814697,0.0,31.7766342163086,4.0,1.0,33.3348693847656,4.0,0.0,416.050354003906,0.477108985185623,0.5,-0.397071927785873,12.0714282989502,0.357142857142857,5.77777767181396,0.365184009075165,0.5,-0.114247798919678,3.27272725105286,-0.496035993099213,0.0,1.0,0.328908264636993,1.8219,34.970157623291,0.0,0.378565520048141,1.11531734466553
InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,3.0,8.0,0.62895405292511,0.117851130664349,1.60457706451416,8.59171597633136,0.617459833621979,2.47099995613098,2.34669089317322,0.234708055853844,14.7640695571899,3.80622837370242,11.8500003814697,0.0415020473301411,18.46,0.885973989963531,0.310301214456558,1.8595041322314,0.537457466125488,6.0,161.989837646484,0.0294627826660872,0.0,0.321401596069336,8.81363296508789,0.0571748502552509,0.0580769516527653,0.0833333358168602,1.65096366405487,1.0,0.669432938098907,0.0647992268204689,0.162219822406769,13.5489377975464,0.157725870609283,2.0,0.389005750417709,5.35444307327271,112.596580505371,2.0,2.33999991416931,0.0,15.3283681869507,2.0,0.0,10.9962759017944,2.0,6.0,386.795196533203,0.304060280323029,0.0,-0.235097572207451,8.59171581268311,0.153846153846154,3.80622839927673,0.371045917272568,0.0,0.0111519182100892,1.85950410366058,-0.364264994859695,8.83114051818848,1.0,0.206222757697105,2.1438,15.9959192276001,0.0,0.235702261328697,0.551491558551788
InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,2.0,14.0,0.598597764968872,0.214076176285744,2.21333169937134,15.39,1.05421328544617,0.437000006437302,4.1025915145874,0.383682519197464,21.2084846496582,7.1358024691358,11.9885759353638,0.0508247874677181,115.1,0.760720610618591,0.523541152477264,3.98615916955017,1.22990751266479,3.0,216.671264648438,0.0840206891298294,0.0,0.223942279815674,8.67383003234863,0.0292615238577127,0.11298480629921,0.359116762876511,0.825481832027435,0.0,0.0,0.107274606823921,0.168795615434647,24.3122978210449,0.116142831742764,0.0,0.521439731121063,3.37490010261536,106.443405151367,4.0,1.57000005245209,1.0,30.2268962860107,7.0,2.0,24.373498916626,6.0,5.0,410.626281738281,0.587405264377594,0.851924121379852,-0.312102168798447,15.3900003433228,0.25,7.13580226898193,0.401402205228806,1.21644043922424,0.308429807424545,3.98615908622742,-0.706924676895142,6.41287565231323,2.0,0.367703557014465,0.6506,16.0064506530762,0.0,0.381352722644806,0.527531266212463
InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,4.0,7.0,0.681851208209991,0.0,0.333333343267441,6.125,0.407273203134537,0.716000020503998,1.13807117938995,0.0833333358168602,9.17886257171631,2.52,11.9935121536255,0.0409392006695271,26.02,0.906417548656464,0.16666667163372,1.48760330578512,0.471404522657394,5.0,103.632827758789,0.0,0.0,0.505981922149658,8.04589366912842,0.0174471009522676,0.0277777779847383,0.16666667163372,1.0,0.0,1.41421353816986,0.0438152849674225,0.207780539989471,8.35998821258545,0.414966344833374,0.0,0.525409936904907,5.71616888046265,118.47135925293,0.0,2.11999988555908,0.0,8.49855613708496,1.0,0.0,2.16618514060974,1.0,6.0,295.253753662109,0.0158196594566107,0.0,-0.00656501203775406,6.125,0.0,2.51999998092651,0.318148761987686,0.0,-0.00265463534742594,1.48760330677032,-0.190031871199608,4.29827976226807,0.0,0.0497513934969902,1.5772,14.0090999603271,0.0,0.227670907974243,0.10078702121973
InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.0,3.0,0.721919476985931,0.117851130664349,0.284517794847488,6.125,0.49966099858284,-0.569999992847443,0.819035589694977,0.201184466481209,10.3636560440063,2.52,11.8999996185303,0.0446546636521816,52.9,0.824092388153076,0.16666667163372,1.48760330578512,0.492799282073975,0.0,100.716270446777,0.0912870913743973,0.0,0.564998209476471,6.85766410827637,0.16027058660984,0.0816496610641479,0.0,0.0,2.0,0.0,0.0349240861833096,0.303674966096878,10.2689142227173,0.340432077646255,0.0,0.564465880393982,3.15265345573425,160.751281738281,3.0,1.46000003814697,1.0,7.88211250305176,4.0,1.0,4.21764993667603,4.0,0.0,298.472930908203,0.146878257393837,0.0,-0.0410769283771515,6.125,0.125,2.51999998092651,0.278080523014069,1.0,-0.0157069284468889,1.48760330677032,-0.192467451095581,2.38110160827637,1.0,0.160603642463684,-0.3277,15.9959182739258,1.0,0.229099437594414,0.693710148334503
InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.0,3.0,0.683370471000671,0.0,0.514425337314606,12.0,1.02408313751221,-1.90499997138977,1.65812766551971,0.0,16.9228973388672,6.50887573964497,11.9989995956421,0.0510212518274784,93.36,0.701090335845947,0.0,6.25,0.901047587394714,0.0,119.477928161621,0.0,0.0,0.262275755405426,7.81932401657104,0.137310236692429,0.0,0.0,0.25,2.0,0.894427180290222,0.0,0.140327051281929,15.8178520202637,0.246933564543724,0.0,0.315517604351044,3.37953472137451,138.387145996094,3.0,1.46000003814697,1.0,15.5424184799194,6.0,1.0,15.3211364746094,6.0,0.0,264.551544189453,0.335940986871719,0.0,-0.0735858529806137,12.0,0.545454545454545,6.50887584686279,0.316629499197006,1.0,0.0700886100530624,6.25,-0.474493652582169,3.18138217926025,0.0,0.17390438914299,-1.2962,16.0169982910156,2.0,0.41167363524437,1.0061457157135
InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,7.0,15.0,0.611610293388367,0.078567422926426,3.18392443656921,12.0554016620499,0.630320370197296,2.59800004959106,5.76007175445557,0.37359693646431,15.5316905975342,4.93827160493827,11.8500003814697,0.0438819229602814,32.59,0.837679147720337,0.628175258636475,2.41975308641975,1.21787130832672,8.0,224.00032043457,0.0441941730678082,0.0,0.337852209806442,10.0872745513916,0.0322378687560558,0.153896108269691,0.191638320684433,5.9316611289978,1.0,1.4816472530365,0.218667790293694,0.21260978281498,18.1344566345215,0.143305718898773,0.0,0.480757772922516,4.78504514694214,128.740524291992,1.0,2.89000010490417,1.0,25.6644630432129,2.0,0.0,21.9965553283691,2.0,12.0,483.1240234375,0.134301453828812,0.0,-0.0770390778779984,12.055401802063,0.0526315789473684,4.93827152252197,0.388389676809311,0.0,0.00584734976291656,2.419753074646,-0.400271117687225,17.9952964782715,0.0,0.137473955750465,3.8657,15.9949188232422,0.0,0.522997319698334,0.473139137029648
InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,9.0,12.0,0.700469672679901,0.0,2.55774283409119,19.3263888888889,1.27865171432495,3.38800001144409,5.07293701171875,0.185395404696465,27.6121406555176,10.78,11.8500003814697,0.0489664487540722,52.6,0.814438939094543,0.168393835425377,6.42804967129291,0.947694182395935,9.0,215.72248840332,0.0,0.0,0.170793071389198,9.72765064239502,0.06577068567276,0.0598527938127518,0.248005643486977,4.32963848114014,2.0,0.70085734128952,0.050458237528801,0.161237567663193,26.0978755950928,0.150349617004395,2.0,0.296913594007492,4.92710399627686,288.757446289062,4.0,3.10999989509583,0.0,35.317195892334,4.0,0.0,34.645565032959,4.0,12.0,586.560913085938,0.550307333469391,1.26491105556488,-0.373200178146362,19.3263893127441,0.375,10.7799997329712,0.299530357122421,0.0,-0.0427294597029686,6.42804956436157,-0.5467689037323,16.7202339172363,0.0,0.295319974422455,4.0005,15.9979333877563,0.0,0.34552201628685,1.48629236221313
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,5.0,6.0,0.726990580558777,0.0,0.348461717367172,6.125,0.320830166339874,2.93799996376038,0.492799282073975,0.102062076330185,10.9320697784424,3.11111111111111,11.8500003814697,0.0321821495890617,0.0,1.0,0.0721687823534012,1.8,0.20412415266037,5.0,90.0374908447266,0.0,0.0,0.139904662966728,8.12963104248047,0.0708043053746223,0.0320750139653683,0.0,0.0,1.0,0.5,0.0226804614067078,0.140554934740067,8.0,0.243496358394623,,0.432934492826462,5.44758939743042,149.721267700195,1.0,2.33999991416931,,7.0,0.0,,3.0,0.0,6.0,329.796234130859,0.00121357454918325,0.0,-0.000279268540907651,6.125,0.125,3.11111116409302,0.273009449243546,0.0,-4.63812102680095e-05,1.79999995231628,-0.120482534170151,3.96540641784668,0.0,0.0900528952479362,2.249,12.1500825881958,0.0,0.117851130664349,0.444004207849503
InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,4.0,8.0,0.52628880739212,0.0,0.469913214445114,7.11111111111111,0.234198361635208,1.07299995422363,1.30473780632019,0.0833333358168602,8.61044883728027,3.2396694214876,11.9989995956421,0.0262934267520905,29.43,1.0,0.142258897423744,1.70414201183432,0.402368932962418,5.0,160.423675537109,0.0,0.0,0.323617517948151,7.96738624572754,0.0169078856706619,0.0277777779847383,0.117851130664349,1.0,0.0,1.41421353816986,0.0402003787457943,0.248024508357048,10.1344566345215,0.416142553091049,0.0,0.415631204843521,3.45618033409119,17.805549621582,0.0,2.00999999046326,1.0,11.1627397537231,2.0,0.0,6.16246128082275,2.0,6.0,338.652893066406,0.0377203896641731,0.0,0.0033563687466085,7.11111116409302,0.111111111111111,3.23966932296753,0.473711222410202,0.0,-0.00345851643942297,1.70414197444916,-0.210801348090172,4.29827976226807,0.0,0.130331009626389,2.3929,16.0168170928955,0.0,0.208887293934822,0.0981892347335815
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,4.0,0.65917581319809,0.0,0.0,4.0,0.221647158265114,1.9559999704361,0.0,0.0,6.559241771698,3.0,11.789999961853,0.036975834518671,0.0,1.0,0.0,4.0,0.0,2.0,87.4901504516602,0.0,0.0,0.293559193611145,5.9972972869873,0.0151592334732413,0.0,0.0,0.0,0.0,0.0,0.0,0.181896656751633,4.0,0.302358984947205,0.0,0.522187173366547,4.8872218132019,81.7213973999023,0.0,1.89999997615814,0.0,1.0,0.0,0.0,0.0,0.0,0.0,256.701690673828,0.0,0.0,0.0,4.0,0.333333333333333,3.0,0.34082418680191,0.0,0.0,4.0,-0.114601768553257,0.0,0.0,0.12646709382534,1.3584,12.2100191116333,0.0,0.0,0.0533311441540718
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InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,8.0,14.0,0.576618015766144,0.0,1.65425360202789,11.484375,0.584405601024628,1.82599997520447,2.76322031021118,0.16666667163372,12.6080703735352,5.36507936507936,11.8500003814697,0.0436816476285458,35.25,0.933834314346313,0.284517794847488,3.5,0.98559856414795,12.0,221.290435791016,0.0,0.0,0.305756390094757,8.57056617736816,0.0860472396016121,0.0555555559694767,0.0,1.53261888027191,0.0,0.0,0.0702150091528893,0.122446238994598,23.8472099304199,0.103821031749249,1.0,0.35895374417305,5.53903722763062,80.0923690795898,0.0,2.45000004768372,0.0,23.5642127990723,2.0,0.0,14.7821063995361,2.0,12.0,488.090209960938,0.158145248889923,0.0,-0.0615888610482216,11.484375,0.125,5.36507940292358,0.423381984233856,0.0,-0.0063239554874599,3.5,-0.429100036621094,12.3619976043701,0.0,0.118355363607407,3.7145,34.9688529968262,0.0,0.421290040016174,1.0428546667099
InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,0.0,0.179457068443298,0.0,0.0,7.0,0.138414978981018,2.81800007820129,0.0,0.0,5.54220676422119,1.85185185185185,11.998706817627,0.0402725525200367,0.0,0.899202466011047,0.0,2.66666666666667,1.65470051765442,0.0,262.152191162109,0.0,0.288675129413605,0.216338753700256,7.65069675445557,0.206844985485077,0.0,0.866025388240814,0.0,0.0,0.0,0.0,0.557038903236389,26.9316387176514,0.284831136465073,0.0,0.464598923921585,3.45525002479553,-204.818130493164,0.0,1.12999999523163,0.0,28.0140857696533,0.0,0.0,0.0,0.0,0.0,287.282836914062,0.40569195151329,0.0,-0.160426452755928,7.0,0.166666666666667,1.85185182094574,0.820542931556702,0.0,0.126409858465195,2.66666674613953,-0.632883608341217,0.0,0.0,0.429661273956299,2.3524,34.9701538085938,1.0,0.521869122982025,0.578815937042236
InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,7.0,15.0,0.468317151069641,0.078567422926426,3.40921974182129,14.9173553719008,0.677394330501556,2.99499988555908,7.16660213470459,0.37359693646431,16.1590690612793,5.65289256198347,11.9974021911621,0.0420686192810535,29.1,0.85678368806839,0.628175258636475,3.12244897959184,2.37977266311646,8.0,299.039916992188,0.0441941730678082,0.288675129413605,0.186718568205833,10.0947732925415,0.0517846085131168,0.153896108269691,0.80401074886322,5.9316611289978,1.0,0.0,0.219937637448311,0.322192192077637,25.640588760376,0.163312241435051,0.0,0.486507445573807,3.26874136924744,-35.6394309997559,1.0,2.55999994277954,0.0,37.5196762084961,2.0,0.0,26.7419090270996,2.0,12.0,481.889739990234,0.499009341001511,0.0,-0.211519926786423,14.9173555374146,0.136363636363636,5.65289258956909,0.531682848930359,0.0,0.215412691235542,3.12244892120361,-0.769049227237701,17.9952964782715,0.0,0.484786361455917,3.7586,19.001256942749,0.0,0.616966426372528,0.70289933681488
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,2.0,0.557498574256897,0.0,0.0,4.0,0.147926777601242,0.34799998998642,0.0,0.0,4.53562116622925,1.33333333333333,11.9999990463257,0.0262841023504734,45.82,1.0,0.0,0.0,0.577350258827209,0.0,107.820983886719,0.0,0.0,0.5,3.71501851081848,0.110716313123703,0.0,0.0,0.0,0.0,0.0,0.0,0.333176523447037,5.90892601013184,0.272204846143723,0.0,0.555803835391998,2.50187182426453,28.0205020904541,0.0,1.24000000953674,0.0,0.0,2.0,0.0,0.0,0.0,0.0,243.662460327148,0.087612047791481,0.0,-0.00135040213353932,4.0,0.0,1.33333337306976,0.442501395940781,0.0,0.0,,-0.117413401603699,0.0,0.0,0.166402727365494,0.4161,16.0168685913086,0.0,0.0745356008410454,0.223229914903641
InChI%3D1S%2FC20H16O8%2Fc1-23-10-7-11-13%288-4-5-26-20%288%2927-11%2918-15%2810%2916%2822%2914-9%2821%296-12%2824-2%2917%2825-3%2919%2814%2928-18%2Fh4-8%2C20-21H%2C1-3H3,2.0,20.0,0.758918046951294,0.196418553590775,7.41669988632202,19.93359375,2.02944421768188,2.13199996948242,17.2503566741943,0.499485075473785,29.9453125,7.6018325697626,11.996150970459,0.0533754825592041,96.59,0.749022364616394,1.02427113056183,2.92590027700831,1.97248339653015,11.0,152.778182983398,0.0793816149234772,0.0,0.134424090385437,10.8546524047852,0.0531595759093761,0.160224080085754,0.691060602664948,27.5482120513916,0.0,7.74337148666382,0.251238137483597,0.0814542099833488,34.1957511901855,0.336209148168564,6.0,0.534804880619049,5.01822757720947,328.162475585938,0.0,2.77999997138977,0.0,67.1833267211914,7.0,0.0,73.2762451171875,8.0,16.0,474.669586181641,1.06453263759613,2.1991720199585,-0.493002206087112,19.93359375,0.09375,7.60183238983154,0.241081967949867,0.0,-0.32501631975174,2.92590022087097,-0.644684135913849,14.1603002548218,3.0,0.203467860817909,3.0236,16.0025634765625,2.0,0.794399976730347,0.9678036570549
InChI%3D1S%2FC10H13N3O%2Fc14-12-13-7-2-1-5-10%2813%299-4-3-6-11-8-9%2Fh3-4%2C6%2C8%2C10H%2C1-2%2C5%2C7H2,4.0,6.0,0.771516382694244,0.0,1.60593521595001,10.5155555555556,0.599128901958466,0.523000001907349,3.28537702560425,0.185395404696465,17.1496906280518,5.18559556786704,11.9884376525879,0.0326234959065914,45.56,0.937975645065308,0.165963649749756,2.5344,0.469416111707687,2.0,100.68433380127,0.0,0.0,0.339541614055634,9.89556980133057,0.15238444507122,0.0893949195742607,0.136082768440247,1.0,4.0,0.0,0.0754867568612099,0.107928685843945,15.8544330596924,0.26866015791893,0.0,0.508916437625885,3.59803557395935,239.294570922852,4.0,2.11999988555908,1.0,20.9936656951904,4.0,1.0,18.1871910095215,4.0,6.0,413.331390380859,0.137881591916084,0.0,-0.0746477469801903,10.5155553817749,0.133333333333333,5.18559551239014,0.228483617305756,1.0,-0.0514110624790192,2.53439998626709,-0.177431285381317,7.35996675491333,2.0,0.0949622839689255,2.2279,15.9949188232422,1.0,0.26916179060936,1.20310080051422
InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,3.0,11.0,0.543702900409698,0.0,0.978095650672913,9.09090909090909,0.533676326274872,1.11899995803833,2.72215032577515,0.0680413842201233,7.15524196624756,3.6,11.8500003814697,0.0511142760515213,92.07,0.808773159980774,0.175366476178169,2.21453287197232,0.971404492855072,6.0,167.602111816406,0.0,0.0,0.365456938743591,7.70655202865601,0.000838894222397357,0.0240562614053488,0.333333343267441,1.65096366405487,0.0,0.0,0.0354054644703865,0.221953719854355,14.0433835983276,0.335493862628937,0.0,0.474755436182022,3.55406260490417,32.1049346923828,0.0,1.57000005245209,0.0,17.2107582092285,4.0,0.0,10.5462961196899,2.0,6.0,297.069793701172,0.1363325715065,0.0,-0.00785464141517878,9.09090900421143,0.0909090909090909,3.59999990463257,0.456297129392624,0.0,-0.0120617337524891,2.21453285217285,-0.447882443666458,5.85380077362061,0.0,0.260217815637589,1.4058,15.996922492981,0.0,0.259686440229416,0.00559445703402162
InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,8.0,28.0,0.492533504962921,0.0,3.71394181251526,22.68,1.1947568655014,0.386000007390976,8.36542320251465,0.253436774015427,26.3368988037109,10.3469387755102,11.9883060455322,0.0478622615337372,149.03,0.646933853626251,0.32819864153862,6.49750096116878,2.51230525970459,14.0,353.522888183594,0.0,0.20412415266037,0.135082826018333,11.6217594146729,0.0710484832525253,0.0766792371869087,0.580769538879395,4.64250040054321,0.0,0.0,0.0830052196979523,0.121322743594646,39.4400520324707,0.303985953330994,0.0,0.548338115215302,4.3900671005249,-10.4029588699341,0.0,2.33999991416931,1.0,55.6004219055176,8.0,0.0,50.1462745666504,9.0,12.0,450.681854248047,0.638088941574097,0.0,-0.274603754281998,22.6800003051758,0.2,10.3469390869141,0.507466495037079,0.0,-0.258172333240509,6.49750089645386,-1.23098039627075,16.0254917144775,1.0,0.294418752193451,1.5463,31.9720726013184,0.0,0.865191280841827,1.28869903087616
InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,5.0,9.0,0.763065934181213,0.0,0.739859580993652,9.09090909090909,0.511084854602814,0.5,0.953232765197754,0.102062076330185,14.0052766799927,4.79289940828402,11.8500003814697,0.037966400384903,27.96,1.0,0.0721687823534012,3.78698224852071,0.61237245798111,6.0,90.1377563476562,0.0,0.0,0.279443323612213,8.17500782012939,0.0197748523205519,0.0320750139653683,0.0,0.0,0.0,0.5,0.0143443830311298,0.130058914422989,12.079963684082,0.172089770436287,0.0,0.556593537330627,5.39664840698242,200.158401489258,0.0,2.00999999046326,2.0,11.1632966995239,3.0,1.0,7.83092641830444,3.0,6.0,380.433898925781,0.0909542217850685,0.0,-0.0194039475172758,9.09090900421143,0.181818181818182,4.79289960861206,0.236934080719948,1.41421353816986,-0.0525638051331043,3.78698229789734,-0.158693268895149,3.04182171821594,0.0,0.103595890104771,2.2469,14.0050859451294,0.0,0.274535596370697,0.218476831912994
InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,5.0,11.0,,0.0,4.11344289779663,16.84375,,0.0280000008642673,11.1309700012207,0.168957859277725,15.9924840927124,6.48148148148148,11.9884796142578,,131.36,,0.533011436462402,3.16534777176177,1.96120929718018,1.0,,0.0,0.0,,10.0207033157349,,0.0618999414145947,0.62265956401825,15.1241436004639,12.0,0.0,0.11434417963028,,27.4212837219238,,1.0,,4.92051410675049,,0.0,2.33999991416931,0.0,48.6331558227539,6.0,0.0,44.1858177185059,7.0,17.0,,0.730861186981201,1.41714465618134,-0.126953318715096,16.84375,0.0416666666666667,6.48148155212402,,0.0,-0.146527543663979,3.16534781455994,,15.9185342788696,1.0,0.256984502077103,1.988,16.0068874359131,2.0,0.687337934970856,
InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,0.0,2.0,0.173062115907669,0.894337594509125,8.67335605621338,13.44,0.313959151506424,3.7260000705719,78.5701141357422,3.57286286354065,5.15799999237061,2.22222222222222,11.9985313415527,0.0315180346369743,17.07,0.930314421653748,10.947527885437,0.45,4.49102544784546,1.0,588.458129882812,0.941946685314178,0.644337594509125,0.161628842353821,16.7201957702637,0.254115641117096,3.82886695861816,5.66212558746338,0.0,1.0,0.0,11.9094018936157,0.125341817736626,98.9020080566406,0.342923402786255,0.0,0.419405698776245,7.08480787277222,-465.305236816406,0.0,1.35000002384186,0.0,273.047332763672,1.0,0.0,258.300506591797,1.0,0.0,662.022033691406,0.650667309761047,0.0,0.113576859235764,13.4399995803833,0.0,2.22222232818604,0.826937854290009,0.0,-0.709297060966492,0.449999988079071,-1.50018227100372,0.0,0.0,0.227750346064568,4.6182,34.9779205322266,0.0,4.87904167175293,1.66712784767151
InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,7.0,22.0,0.552768051624298,0.0,3.55745267868042,17.8112,0.790583789348602,6.9210000038147,8.2508716583252,0.206930264830589,17.0856914520264,7.92,,0.033259954303503,87.28,0.91101336479187,0.435882389545441,4.15879017013232,1.59929239749908,13.0,271.127410888672,0.0,0.0,0.200345665216446,,0.0352500155568123,0.0726673752069473,0.423946142196655,6.72347736358643,0.0,1.49918401241302,0.118647456169128,0.143894895911217,26.4033718109131,0.179620355367661,0.0,0.44837874174118,,63.9796295166016,0.0,2.67000007629395,1.0,41.7340431213379,5.0,0.0,37.8409767150879,3.0,12.0,552.287719726562,0.255127787590027,0.0,-0.0238393116742373,17.8111991882324,0.12,7.92000007629395,0.447231948375702,0.577350258827209,-0.0303812120109797,4.15879011154175,-0.63964319229126,17.8824920654297,0.0,,3.8385,,0.0,0.610982358455658,0.642092764377594
InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,3.0,7.0,0.722695708274841,0.0,1.36887848377228,16.0555555555556,1.00944793224335,2.58999991416931,3.67450094223022,0.0680413842201233,26.9245548248291,6.9632,11.9961862564087,0.0284237265586853,49.36,0.851016998291016,0.184195280075073,5.26748971193416,2.03019595146179,4.0,160.610626220703,0.0,0.20412415266037,0.247099101543427,9.26693534851074,0.0495847910642624,0.0240562614053488,0.814774572849274,1.68811810016632,2.0,4.08059597015381,0.0579334497451782,0.189398601651192,20.3234062194824,0.161102265119553,1.0,0.401991903781891,4.34328508377075,257.964263916016,3.0,2.77999997138977,0.0,27.3209190368652,2.0,0.0,17.6604595184326,3.0,6.0,492.896697998047,0.331906646490097,0.333333343267441,-0.169066414237022,16.0555553436279,0.333333333333333,6.96320009231567,0.277304291725159,0.0,0.010251346975565,5.26748991012573,-0.387333482503891,8.35253810882568,0.0,0.284284740686417,2.2385,15.9987077713013,0.0,1.37268006801605,0.867755889892578
InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,7.0,17.0,0.581929206848145,0.0,3.33814358711243,12.0554016620499,0.713165521621704,0.298000007867813,9.08463096618652,0.188411757349968,11.0948629379272,4.59183673469388,11.8500003814697,0.0455745160579681,60.16,0.788300216197968,0.421664476394653,1.96,1.21790635585785,10.0,184.37483215332,0.0,0.0,0.246772617101669,10.0913963317871,0.0124469650909305,0.0674590393900871,0.425380796194077,10.4148330688477,0.0,0.0,0.114565081894398,0.158551320433617,18.9089260101318,0.208202764391899,0.0,0.533125162124634,5.52396297454834,72.2637405395508,0.0,2.67000007629395,0.0,33.9891052246094,3.0,0.0,29.6532897949219,3.0,12.0,347.650970458984,0.264831691980362,0.0,-0.0788714662194252,12.055401802063,0.0,4.59183692932129,0.418070822954178,0.0,0.00671388627961278,1.96000003814697,-0.512353897094727,17.832727432251,0.0,0.195505529642105,2.0442,15.9959230422974,0.0,0.486962258815765,0.149968490004539
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,3.0,6.0,0.783638954162598,0.0,0.504473328590393,7.11111111111111,0.341811537742615,3.25799989700317,2.07593297958374,0.0680413842201233,13.118483543396,2.72222222222222,11.8500003814697,0.0275213308632374,0.0,1.0,0.20412415266037,1.70414201183432,0.760079681873322,3.0,73.7156372070312,0.0,0.0,0.134284555912018,8.47796726226807,0.0300077088177204,0.0240562614053488,0.16666667163372,1.65096366405487,0.0,4.44149208068848,0.0721687823534012,0.142807096242905,9.0,0.304972022771835,,0.498227447271347,6.00395488739014,193.275360107422,0.0,2.45000004768372,,10.0,0.0,,4.0,0.0,6.0,340.706634521484,0.00474509876221418,0.0,-0.000931941729504615,7.11111116409302,0.0,2.72222232818604,0.216361030936241,0.0,-0.00050750479567796,1.70414197444916,-0.0943734273314476,5.85380077362061,0.0,0.0986799597740173,2.6118,12.1500968933105,0.0,0.455341815948486,0.22424179315567
InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,0.0,6.0,0.610428333282471,0.0,0.434195280075073,13.0,0.856550455093384,0.168999999761581,2.13864016532898,0.0,16.4764842987061,7.40816326530612,11.9985628128052,0.0375294871628284,85.49,0.79143089056015,0.0,6.12244897959184,0.810617208480835,0.0,156.816284179688,0.0,0.0,0.278909027576447,8.1015739440918,0.110586561262608,0.0,0.117851130664349,0.333333343267441,1.0,1.0,0.0,0.168458580970764,24.1161251068115,0.240910887718201,0.0,0.549573838710785,3.47288584709167,88.9025421142578,3.0,1.35000002384186,2.0,19.9023017883301,6.0,1.0,19.8262481689453,6.0,0.0,318.578704833984,0.351063847541809,0.0,-0.189451888203621,13.0,0.5,7.40816307067871,0.389571696519852,1.41421353816986,-0.0110470522195101,6.12244892120361,-0.546645402908325,2.24957680702209,0.0,0.236433953046799,0.5034,34.9693794250488,1.0,0.298006236553192,0.963485360145569
InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,4.0,9.0,0.61243999004364,0.0680413842201233,5.46465110778809,15.5232,1.44574165344238,0.753000020980835,14.7481441497803,0.410886287689209,17.2208976745605,5.25,11.9961776733398,0.072633258998394,110.38,0.489082276821136,1.04570031166077,2.25921521997622,2.37328267097473,9.0,210.588363647461,0.0510310381650925,0.144337564706802,0.163337752223015,11.6300706863403,0.06460040807724,0.20584724843502,0.767676472663879,12.7888317108154,1.0,0.0,0.373236387968063,0.0923461243510246,26.6468143463135,0.31607061624527,1.0,0.557450413703918,5.07128524780273,122.192924499512,2.0,2.55999994277954,0.0,52.0792541503906,6.0,0.0,42.7558479309082,6.0,12.0,265.752471923828,0.488663256168365,1.12116694450378,-0.118472687900066,15.5232000350952,0.0,5.25,0.387560039758682,0.0,0.176053449511528,2.25921511650085,-0.914884269237518,18.8937854766846,1.0,0.13341398537159,1.3205,16.0007972717285,1.0,1.08019459247589,0.821899116039276
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.579734027385712,0.0,0.0,3.0,0.112052418291569,1.73599994182587,0.0,0.0,6.75603485107422,2.0,11.9989070892334,0.0179837234318256,0.0,1.0,0.0,0.0,0.0,0.0,130.579086303711,0.0,0.0,0.74269026517868,6.99242544174194,0.17565755546093,0.0,0.0,0.0,0.0,0.0,0.0,0.234540984034538,46.2580909729004,0.283678025007248,0.0,0.58412903547287,5.42599678039551,49.5476608276367,1.0,1.57000005245209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,310.705841064453,0.0293095912784338,0.0,-0.0118375355377793,3.0,0.0,2.0,0.420265972614288,0.0,0.0,0.0,-0.0812300369143486,0.0,0.0,0.0830138474702835,1.4012,78.9185180664062,0.0,0.0,0.395966619253159
InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,4.0,13.0,0.676281154155731,0.0,1.61946988105774,15.0588235294118,0.881568431854248,1.69500005245209,3.75760746002197,0.0833333358168602,21.7128982543945,7.43801652892562,11.9989995956421,0.0302939806133509,68.2,0.900989711284637,0.117851130664349,5.0176,1.21298611164093,6.0,162.904251098633,0.0,0.0,0.26088547706604,8.83086967468262,0.0511955060064793,0.0277777779847383,0.25,2.52506470680237,1.0,3.67871379852295,0.0226804614067078,0.281941384077072,20.8178520202637,0.368640273809433,2.0,0.472849994897842,3.15487551689148,177.419052124023,0.0,2.00999999046326,1.0,27.036413192749,6.0,1.0,24.0400447845459,6.0,6.0,453.402862548828,0.459387540817261,0.977846026420593,-0.305740475654602,15.0588235855103,0.352941176470588,7.43801641464233,0.323718845844269,1.0,-0.0389895476400852,5.01760005950928,-0.421984761953354,5.91147565841675,0.0,0.367573499679565,2.5858,16.0170001983643,1.0,0.490821182727814,0.627718448638916
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,3.0,0.750149130821228,0.176776692271233,0.0,3.2,0.315726190805435,0.757000029087067,0.0,0.0,8.47524166107178,1.44,11.9969358444214,0.0402603559195995,13.14,0.898113012313843,0.0,0.64,0.0,1.0,68.9289855957031,0.0680413842201233,0.0,0.838823616504669,5.96626329421997,0.091500535607338,0.0,0.0,0.0,1.0,0.0,0.0,0.210752800107002,5.77446889877319,0.384772956371307,1.0,0.738163769245148,5.1578631401062,138.022537231445,2.0,1.78999996185303,0.0,0.0,0.0,0.0,0.0,1.0,5.0,247.771881103516,0.147537589073181,0.0,-0.0772636160254478,3.20000004768372,0.0,1.44000005722046,0.249850869178772,0.0,0.0,0.639999985694885,-0.105158373713493,0.0,1.0,0.0796170309185982,1.2796,15.9974174499512,0.0,0.0,0.287401109933853
InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,2.0,12.0,0.601178824901581,0.117851130664349,3.9440438747406,13.9591836734694,1.16466093063354,1.74300003051758,8.81991004943848,0.267583131790161,20.8464832305908,5.41311134235172,11.8500003814697,0.0433796234428883,80.59,0.640369355678558,0.465643167495728,2.3801652892562,1.43403172492981,6.0,206.410659790039,0.0294627826660872,0.0,0.180604815483093,10.3457908630371,0.0654777064919472,0.0843168050050735,0.500147879123688,8.85754203796387,0.0,1.56385934352875,0.150603219866753,0.141862466931343,23.2323341369629,0.310009598731995,2.0,0.518575429916382,4.42032718658447,104.73055267334,2.0,2.23000001907349,0.0,37.649845123291,4.0,0.0,36.2536315917969,6.0,11.0,331.424346923828,0.780692458152771,0.889682471752167,-0.361610144376755,13.9591836929321,0.0952380952380952,5.41311120986938,0.398821204900742,0.0,-0.372177600860596,2.38016533851624,-0.772634506225586,13.104603767395,2.0,0.274925321340561,0.113599999999999,15.9989337921143,1.0,0.631383061408997,0.775377988815308
InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,5.0,8.0,0.700696468353271,0.0,1.78118598461151,12.4567474048443,1.03199648857117,1.38499999046326,2.95225691795349,0.170103460550308,17.7181053161621,6.07438016528926,11.994402885437,0.0566670894622803,90.38,0.876565873622894,0.256364077329636,3.76923076923077,0.89516818523407,6.0,147.831893920898,0.0,0.0,0.212946712970734,9.29199504852295,0.0660733282566071,0.0737416818737984,0.117851130664349,2.18224716186523,3.0,0.0,0.0778678804636002,0.127654105424881,17.7999401092529,0.161461070179939,0.0,0.512589752674103,5.40272903442383,198.255828857422,2.0,2.11999988555908,2.0,22.7141990661621,4.0,0.0,16.2432613372803,4.0,12.0,432.953094482422,0.208152368664742,0.0,-0.0563267841935158,12.4567470550537,0.117647058823529,6.07438039779663,0.299303561449051,0.0,-0.0144907310605049,3.76923084259033,-0.440818876028061,7.89757919311523,1.0,0.112328507006168,2.4918,14.0094022750854,2.0,0.36455824971199,0.895008087158203
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,3.0,0.667324125766754,0.144337564706802,0.0,4.16666666666667,0.429638475179672,0.122000001370907,0.0,0.144337564706802,10.8192415237427,1.63265306122449,11.9985771179199,0.0448986813426018,63.19,0.875910639762878,0.0,0.979591836734694,0.288675129413605,0.0,94.2784118652344,0.0559016987681389,0.0,0.413182497024536,8.60701370239258,0.0656647533178329,0.0750000029802322,0.0,0.0,0.0,0.0,0.0,0.206047922372818,12.847728729248,0.284566789865494,0.0,0.564611792564392,6.56010770797729,94.837387084961,2.0,1.46000003814697,1.0,5.33957052230835,3.0,0.0,0.0,3.0,0.0,248.227996826172,0.155081227421761,0.0,-0.111370421946049,4.16666650772095,0.0,1.63265311717987,0.332675844430923,0.0,-0.00447946460917592,0.979591846466064,-0.214184284210205,1.0,1.0,0.174878552556038,-0.3602,31.972677230835,0.0,0.150000005960464,0.276428073644638
InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.0,6.0,0.595602512359619,0.0,0.380039840936661,10.0,0.734740614891052,-0.5,0.735702276229858,0.0,11.4568634033203,5.76,11.9989995956421,0.0586912669241428,96.98,0.62848174571991,0.0,4.48,0.5,0.0,149.847778320312,0.0,0.0,0.320731967687607,7.44894599914551,0.143420860171318,0.0,0.16666667163372,0.0,1.0,0.0,0.0,0.189187541604042,13.4033708572388,0.259688705205917,0.0,0.50762403011322,3.28581094741821,70.8502197265625,3.0,1.24000000953674,1.0,12.7403774261475,6.0,1.0,10.8779554367065,6.0,0.0,232.881271362305,0.243824675679207,0.0,-0.13923205435276,10.0,0.555555555555556,5.76000022888184,0.404397487640381,1.0,-0.111065544188023,4.48000001907349,-0.498868346214294,1.04004192352295,0.0,0.233444109559059,-0.155,16.0169315338135,0.0,0.120710678398609,0.819019734859467
InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,0.0,4.0,0.180950000882149,0.0,0.0,10.0,0.107393316924572,4.05600023269653,2.60712242126465,0.0,5.37962102890015,4.0,11.9985771179199,0.00743237975984812,0.0,1.0,0.0,3.11111111111111,1.05156683921814,1.0,295.450805664062,0.0,0.0,0.212180733680725,11.5167560577393,0.125418603420258,0.0,0.496011286973953,3.96540641784668,0.0,2.14913988113403,0.0,0.327744632959366,48.5637664794922,0.322330087423325,0.0,0.436246246099472,7.09878921508789,-230.177856445312,0.0,1.46000003814697,0.0,43.0394058227539,0.0,0.0,35.1359329223633,0.0,0.0,360.723785400391,0.148995578289032,0.0,-0.0612578578293324,10.0,0.111111111111111,4.0,0.819050014019012,0.0,0.000172497937455773,3.11111116409302,-0.486103862524033,0.0,0.0,0.212491437792778,4.581,34.9729766845703,0.0,0.9095938205719,0.673551082611084
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,3.0,11.0,0.472515344619751,0.0,0.653482377529144,9.09090909090909,0.469889461994171,1.54799997806549,3.35758996009827,0.0680413842201233,7.15524196624756,3.6,11.9989995956421,0.0459671840071678,92.07,0.810716509819031,0.175366476178169,2.21453287197232,0.993793487548828,6.0,175.365478515625,0.0,0.0,0.360040187835693,7.85413932800293,0.00113750307355076,0.0240562614053488,0.232307806611061,1.65096366405487,0.0,0.0,0.0354054644703865,0.219104617834091,14.0433835983276,0.350203514099121,,0.508009076118469,3.59796929359436,-18.2748889923096,0.0,1.57000005245209,,17.2107582092285,4.0,,13.9017562866211,2.0,6.0,269.527648925781,0.141830280423164,0.0,0.00111918337643147,9.09090900421143,0.0909090909090909,3.59999990463257,0.527484655380249,0.0,-0.0702929496765137,2.21453285217285,-0.524553298950195,5.85380077362061,0.0,0.190449684858322,1.4058,16.0169315338135,0.0,0.262592285871506,0.00742271682247519
InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.0,5.0,0.534392714500427,0.0,0.0,6.0,0.230339854955673,-0.479000002145767,0.0,0.0,5.55762100219727,3.2,11.9989995956421,0.0355376936495304,56.46,0.678563237190247,0.0,3.0,0.288675129413605,0.0,114.84171295166,0.0,0.0,0.55928498506546,5.81850385665894,0.0570849552750587,0.0,0.0,0.0,0.0,0.0,0.0,0.537925243377686,7.85443305969238,0.401276826858521,0.0,0.456830382347107,2.87155532836914,16.9658679962158,0.0,1.24000000953674,1.0,5.19035720825195,4.0,1.0,1.55346596240997,4.0,0.0,167.367141723633,0.152077585458755,0.0,-0.0806895345449448,6.0,0.2,3.20000004768372,0.465607315301895,1.0,-0.091814711689949,3.0,-0.20069120824337,0.0,0.0,0.231914266943932,0.0806800000000001,16.0168151855469,0.0,0.100000001490116,0.182768002152443
InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.0,3.0,0.754736006259918,0.0,0.0,7.0,0.494907587766647,1.06099998950958,0.235702261328697,0.0,16.5120697021484,3.06122448979592,11.9936571121216,0.0374060869216919,54.4,0.94516110420227,0.0,2.66666666666667,0.569035589694977,0.0,78.7711791992188,0.0,0.0,0.412310391664505,9.4222526550293,0.171140030026436,0.0,0.235702261328697,0.0,0.0,1.5,0.0,0.20513291656971,13.847728729248,0.298281461000443,0.0,0.323904633522034,5.53799533843994,163.626617431641,0.0,1.57000005245209,1.0,11.5079116821289,3.0,1.0,2.0,3.0,0.0,303.556427001953,0.18100044131279,0.0,-0.158222705125809,7.0,0.166666666666667,3.06122446060181,0.245263978838921,0.5,-0.0897039845585823,2.66666674613953,-0.160828426480293,0.0,0.0,0.134554773569107,0.4636,31.9720706939697,0.0,0.357770889997482,0.96810495853424
InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,4.0,10.0,0.578724026679993,0.117851130664349,3.94917178153992,16.84375,1.02167749404907,2.60400009155273,6.75077867507935,0.274971663951874,22.574104309082,7.71349862258953,11.9989995956421,0.0457421690225601,135.33,0.873236536979675,0.528555750846863,3.92561983471074,1.30274939537048,7.0,287.328979492188,0.102062076330185,0.0,0.223086312413216,11.7665500640869,0.041118398308754,0.150389090180397,0.386082768440247,6.07259321212769,1.0,0.0,0.188246607780457,0.118845582008362,31.89111328125,0.27883118391037,0.0,0.388516068458557,4.09755420684814,107.38663482666,3.0,2.11999988555908,1.0,45.7177848815918,5.0,0.0,38.3542404174805,4.0,16.0,595.586303710938,0.36421200633049,0.0,-0.177051872014999,16.84375,0.166666666666667,7.71349859237671,0.421275943517685,0.536342144012451,0.042565830051899,3.92561984062195,-0.743719160556793,13.9972095489502,2.0,0.209645688533783,2.6158,31.9720726013184,1.0,0.671913862228394,0.709943950176239
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,5.0,0.828159868717194,0.0,1.46783006191254,17.0,1.25555551052094,3.35999989509583,1.88832521438599,0.0,43.7025871276855,11.1111111111111,11.8900003433228,0.0273438170552254,54.57,0.898936986923218,0.0,9.679012345679,0.926776707172394,0.0,102.614547729492,0.0,0.176776692271233,0.186916083097458,6.56926965713501,0.0694835484027863,0.0,0.0,0.0,6.0,0.0,0.0,0.299379050731659,25.7482891082764,0.238243371248245,3.0,0.479999959468842,3.51460242271423,391.922149658203,9.0,2.23000001907349,0.0,26.721622467041,4.0,0.0,26.721622467041,4.0,0.0,536.801330566406,0.550389409065247,1.5,-0.579319775104523,17.0,0.75,11.1111106872559,0.171840131282806,0.0,-0.310027956962585,9.67901229858398,-0.26052314043045,0.0,0.0,0.453915268182755,4.5446,30.973762512207,0.0,0.182665541768074,1.25250947475433
InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,10.0,21.0,0.653517782688141,0.0,3.29430818557739,16.84375,0.720076024532318,1.53699994087219,5.36507081985474,0.234708055853844,19.3361053466797,8.203125,11.8500003814697,0.0370770245790482,45.56,0.955209910869598,0.358413755893707,4.30839002267574,1.07590913772583,13.0,205.734771728516,0.0,0.0,0.231967225670815,10.3489246368408,0.11821698397398,0.0741894543170929,0.253933906555176,3.10267162322998,0.0,0.846259415149689,0.0870464593172073,0.0757920667529106,23.8544330596924,0.213618069887161,0.0,0.523441851139069,3.3787534236908,182.312088012695,0.0,3.0,1.0,34.8274803161621,4.0,1.0,27.4951095581055,4.0,17.0,567.186096191406,0.128704473376274,0.0,-0.0674428567290306,16.84375,0.166666666666667,8.203125,0.346482217311859,0.63245552778244,-0.0160179641097784,4.30839014053345,-0.381770074367523,19.2660350799561,1.0,0.103269316256046,4.5228,15.9949207305908,0.0,0.490812480449677,1.84348177909851
InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,0.0,0.244905844330788,0.0,0.0,6.0,0.164271369576454,2.40000009536743,0.0,0.0,6.21541404724121,1.63265306122449,11.998706817627,0.0340960621833801,0.0,0.945772111415863,0.0,5.33333333333333,1.56066012382507,0.0,196.619659423828,0.0,0.353553384542465,0.251916706562042,5.69951009750366,0.191679120063782,0.0,0.0,0.0,0.0,0.0,0.0,0.607757329940796,18.2188854217529,0.267435818910599,0.0,0.625205934047699,2.96624994277954,-132.848403930664,1.0,1.24000000953674,0.0,14.0070428848267,0.0,0.0,0.0,0.0,0.0,246.270462036133,0.338495314121246,0.0,-0.147717878222466,6.0,0.2,1.63265311717987,0.755094170570374,0.0,0.0759299248456955,5.33333349227905,-0.506481826305389,0.0,0.0,0.407668083906174,1.7875,34.9693794250488,0.0,0.178520336747169,0.485633611679077
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,5.0,9.0,0.492632389068604,0.0,0.451184451580048,7.11111111111111,0.245114952325821,2.89400005340576,1.04044008255005,0.102062076330185,6.72203493118286,3.2396694214876,11.8500003814697,0.0316893942654133,45.82,1.0,0.0589255653321743,2.0,0.5,6.0,167.773635864258,0.0,0.0,0.254671931266785,7.38454151153564,4.43695398644195e-07,0.0320750139653683,0.16666667163372,0.0,0.0,0.0,0.0143443830311298,0.254047274589539,10.9089260101318,0.3630530834198,,0.520140469074249,3.49059367179871,-4.87256908416748,0.0,1.78999996185303,,10.660737991333,2.0,,6.49455308914185,0.0,6.0,330.674713134766,0.0571355521678925,0.0,0.000768145197071135,7.11111116409302,0.111111111111111,3.23966932296753,0.507367610931396,0.0,-0.0120759401470423,2.0,-0.25244665145874,3.04182171821594,0.0,0.248806267976761,2.118,15.9959182739258,0.0,0.111803397536278,2.33778246183647e-06
InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,3.0,8.0,0.676407814025879,0.0,1.40165019035339,14.0625,1.09933364391327,0.814999997615814,4.27657032012939,0.0680413842201233,21.4309329986572,5.55765595463138,11.8500003814697,0.0480744801461697,77.3,0.668820977210999,0.175366476178169,5.26446280991736,2.54037928581238,5.0,168.935760498047,0.0,0.353553384542465,0.237814456224442,9.26560688018799,0.0933107510209084,0.0240562614053488,0.117851130664349,2.94168281555176,1.0,2.14474034309387,0.0354054644703865,0.134002491831779,18.6833953857422,0.147884294390678,0.0,0.451438993215561,5.00037097930908,184.192276000977,1.0,2.33999991416931,0.0,21.7122039794922,3.0,0.0,20.4314842224121,3.0,6.0,349.167205810547,0.264421671628952,0.0,-0.0804924666881561,14.0625,0.25,5.55765581130981,0.323592185974121,0.0,0.0604919455945492,5.26446294784546,-0.525919020175934,8.81719398498535,0.0,0.182741731405258,0.4931,15.9969253540039,1.0,1.58658337593079,1.24066865444183
InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.0,3.0,0.439535826444626,0.117851130664349,0.464615613222122,7.11111111111111,0.38297164440155,0.790000021457672,1.5398815870285,0.185892507433891,9.66203498840332,2.72222222222222,11.9989995956421,0.0496439747512341,113.7,0.855478525161743,0.20412415266037,1.70414201183432,0.788675129413605,0.0,182.978073120117,0.125,0.0,0.324997246265411,9.24563121795654,0.147736847400665,0.118401698768139,0.16666667163372,0.5,0.0,0.0,0.0735943987965584,0.216791942715645,17.7566547393799,0.199645653367043,0.0,0.514292776584625,3.90688014030457,-39.4801979064941,1.0,1.12999999523163,0.0,14.6355266571045,3.0,0.0,7.13110399246216,2.0,5.0,279.293151855469,0.191486939787865,0.0,-0.0655553415417671,7.11111116409302,0.111111111111111,2.72222232818604,0.560464203357697,0.333333343267441,-0.0702171847224236,1.70414197444916,-0.48833766579628,1.41421353816986,1.0,0.179632470011711,0.9871,31.9720706939697,1.0,0.419733047485352,0.731566786766052
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,3.0,0.789967477321625,0.0,0.348461717367172,6.125,0.526328325271606,-0.446000009775162,0.492799282073975,0.102062076330185,12.2796564102173,3.11111111111111,11.8999996185303,0.038354866206646,41.9,0.932391285896301,0.0721687823534012,1.8,0.20412415266037,0.0,70.4238433837891,0.0,0.0,0.5671706199646,6.86900854110718,0.113967850804329,0.0456435456871986,0.0,0.0,0.0,0.0,0.020412415266037,0.092858575284481,10.2689142227173,0.394398719072342,1.0,0.513618528842926,3.16474747657776,194.452011108398,4.0,1.46000003814697,1.0,8.55002021789551,4.0,1.0,4.21764993667603,4.0,0.0,312.630523681641,0.246514722704887,0.200000002980232,-0.114698752760887,6.125,0.125,3.11111116409302,0.210032537579536,1.0,0.0658413767814636,1.79999995231628,-0.139937505125999,0.0,1.0,0.154758095741272,-0.0621,15.9959182739258,0.0,0.100000001490116,0.503959596157074
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,4.0,7.0,0.66797262430191,0.117851130664349,0.93685632944107,5.76,0.380738794803619,1.067999958992,1.41421353816986,0.25,10.6616563796997,2.31952662721893,11.8500003814697,0.0371119193732738,13.14,0.930720031261444,0.294627815485001,0.996539792387543,0.333333343267441,5.0,110.28092956543,0.0510310381650925,0.0,0.604933142662048,8.19418430328369,0.0307676568627357,0.0867033451795578,0.0833333358168602,1.0,1.0,0.0,0.0820131227374077,0.138233885169029,9.77446937561035,0.294996231794357,,0.501390278339386,6.25058889389038,111.582206726074,2.0,2.23000001907349,,9.66418361663818,0.0,,4.33209180831909,1.0,10.0,309.133148193359,0.145050957798958,0.0,-0.0684775412082672,5.76000022888184,0.0,2.31952667236328,0.332027405500412,0.0,0.00477154599502683,0.996539771556854,-0.189252853393555,6.6689920425415,1.0,0.115795120596886,2.4328,15.9949169158936,0.0,0.160987630486488,0.186138361692429
InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.0,3.0,0.80044138431549,0.0,0.144337564706802,9.0,0.402959555387497,1.28699994087219,0.492799282073975,0.0,16.9228973388672,6.125,11.9989995956421,0.0227888133376837,32.67,1.0,0.0,4.5,0.20412415266037,0.0,74.6508941650391,0.0,0.0,0.32366344332695,7.52525854110718,0.103042848408222,0.0,0.0,0.0,2.0,0.0,0.0,0.0892886519432068,10.4944448471069,0.186911046504974,0.0,0.307700634002686,3.30513262748718,224.778198242188,4.0,1.78999996185303,1.0,9.32892513275146,3.0,1.0,7.99655437469482,3.0,0.0,374.079986572266,0.058386106044054,0.0,-0.0322722084820271,9.0,0.625,6.125,0.199558645486832,1.0,-0.021219402551651,4.5,-0.100462153553963,0.0,0.0,0.173729062080383,1.7898,16.0168170928955,0.0,0.100000001490116,0.766754269599915
InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,8.0,7.0,0.705387711524963,0.0,2.48700189590454,15.39,0.766578137874603,2.9760000705719,3.60032296180725,0.16666667163372,28.0105533599854,7.1358024691358,11.9933195114136,0.0320114493370056,6.48,0.977680027484894,0.214076176285744,4.5,1.40824830532074,10.0,176.495559692383,0.0,0.0,0.258293598890305,9.4468011856079,0.109698332846165,0.0555555559694767,0.333333343267441,1.53261888027191,1.0,3.11060929298401,0.0641289129853249,0.0585708767175674,19.7199764251709,0.118652567267418,0.0,0.463571906089783,5.9936785697937,246.086318969727,1.0,3.10999989509583,0.0,26.6647415161133,2.0,2.0,20.3323707580566,2.0,12.0,585.7060546875,0.166427701711655,0.0,-0.112346433103085,15.3900003433228,0.2,7.13580226898193,0.294612258672714,0.0,0.0122478641569614,4.5,-0.320169031620026,14.3116302490234,0.0,0.0312850810587406,3.4094,14.0092868804932,0.0,0.831987082958221,2.12705254554749
InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,0.0,6.0,0.655529499053955,0.117851130664349,1.69196915626526,10.5155555555556,0.537481784820557,0.300999999046326,3.55309414863586,0.234708055853844,16.3544845581055,4.68,11.9944458007812,0.0291093904525042,58.13,1.0,0.359116762876511,2.34319526627219,0.75809121131897,2.0,165.44612121582,0.0912870913743973,0.0,0.208086460828781,9.92078113555908,0.124223209917545,0.13458089530468,0.136082768440247,1.0,3.0,0.0,0.137203335762024,0.10408665984869,16.6289024353027,0.191774502396584,0.0,0.435943245887756,3.55583953857422,149.398895263672,4.0,1.89999997615814,1.0,20.4916648864746,4.0,1.0,18.685188293457,4.0,6.0,480.291137695312,0.15338571369648,0.0,-0.0453727915883064,10.5155553817749,0.133333333333333,4.67999982833862,0.344470500946045,0.894427180290222,-0.0507097020745277,2.34319519996643,-0.282438278198242,6.88320255279541,2.0,0.087752528488636,1.0762,15.995922088623,1.0,0.387012928724289,1.0838702917099
InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,3.0,16.0,,0.235702261328697,2.17042803764343,12.4567474048443,,1.51699995994568,3.4332103729248,0.287457466125488,13.5580348968506,5.55765595463138,11.9989995956421,,132.68,,0.474854648113251,3.02972651605232,1.03745746612549,0.0,,0.113077633082867,0.0,,9.89373207092285,,0.107108667492867,0.25,2.52506470680237,4.0,0.0,0.114507332444191,,26.3055934906006,,0.0,,3.40983009338379,,0.0,1.46000003814697,1.0,26.7674541473389,5.0,0.0,27.6612510681152,5.0,10.0,,0.50411731004715,0.75394743680954,-0.326386094093323,12.4567470550537,0.176470588235294,5.55765581130981,,0.338061690330505,0.015651723369956,3.02972650527954,,6.43187379837036,2.0,0.277933925390244,3.0523,31.9720726013184,0.0,0.335922211408615,
InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.0,0.0,0.638117432594299,0.0,0.0,4.0,0.322112649679184,0.426999986171722,0.0,0.0,7.80203485488892,3.0,11.998706817627,0.0385970212519169,9.23,0.886027991771698,0.0,4.0,0.0,0.0,102.723663330078,0.0,0.0,0.717675685882568,5.67785978317261,0.129176124930382,0.0,0.0,0.0,0.0,0.0,0.0,0.29079881310463,12.4872226715088,0.196515426039696,1.0,0.359272062778473,4.20024538040161,78.4117660522461,1.0,1.46000003814697,0.0,2.95173740386963,1.0,0.0,0.0,1.0,0.0,251.507110595703,0.231503203511238,0.0,-0.183451265096664,4.0,0.333333333333333,3.0,0.361882597208023,0.0,-0.0217280369251966,4.0,-0.182673215866089,0.0,0.0,0.183878690004349,0.8291,34.9693794250488,0.0,0.0,0.368317812681198
InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.0,3.0,0.624448537826538,0.0,0.38490018248558,11.0,0.551538705825806,-0.981000006198883,1.50505578517914,0.0,14.4660701751709,5.625,11.9989995956421,0.0258344858884811,66.81,0.783531785011292,0.0,6.4,1.0206207036972,2.0,135.081680297852,0.0,0.0,0.337355077266693,7.68625926971436,0.124270685017109,0.0,0.0,0.25,0.0,1.78885436058044,0.0,0.164832636713982,14.0433835983276,0.207347333431244,0.0,0.637891352176666,3.34587550163269,89.5254974365234,2.0,1.57000005245209,1.0,12.4358568191528,5.0,1.0,13.7676706314087,5.0,0.0,281.827667236328,0.331898510456085,0.0,-0.0683930963277817,11.0,0.5,5.625,0.375551462173462,1.0,0.0788701996207237,6.40000009536743,-0.331702560186386,2.30940103530884,0.0,0.174220487475395,0.1478,16.0169315338135,0.0,0.38867512345314,0.911189258098602
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,3.0,0.252736687660217,0.0,0.0,6.0,0.217018008232117,0.570999979972839,0.0,0.0,3.98441410064697,2.22222222222222,11.998706817627,0.0539634749293327,40.13,0.553533136844635,0.0,3.0,0.666666686534882,0.0,211.945053100586,0.0,0.0,0.382776528596878,8.18281364440918,0.16018009185791,0.0,0.333333343267441,1.0,0.0,0.0,0.0,0.354477733373642,22.9744453430176,0.191932216286659,0.0,0.3725506067276,4.07099580764771,-140.261764526367,0.0,1.24000000953674,0.0,15.7279424667358,1.0,0.0,0.0,2.0,0.0,156.997695922852,0.332954734563828,0.0,-0.10978115350008,6.0,0.2,2.22222232818604,0.747263312339783,0.0,0.100744463503361,3.0,-0.641654312610626,0.0,0.0,0.304435521364212,-0.46,34.9701538085938,1.0,0.423858374357224,0.506941020488739
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,3.0,8.0,0.717681288719177,0.117851130664349,1.60457706451416,8.59171597633136,0.668644785881042,2.64800000190735,2.34669089317322,0.234708055853844,16.9504833221436,3.80622837370242,11.8500003814697,0.0371527820825577,18.46,0.882314383983612,0.310301214456558,1.8595041322314,0.537457466125488,5.0,119.830833435059,0.0294627826660872,0.0,0.338667839765549,8.72925853729248,0.0476536974310875,0.0580769516527653,0.0833333358168602,1.65096366405487,2.0,0.669432938098907,0.0647992268204689,0.170934543013573,13.5489377975464,0.141492024064064,2.0,0.379592329263687,5.32294368743896,184.790618896484,3.0,2.33999991416931,0.0,15.3283681869507,2.0,0.0,10.9962759017944,2.0,6.0,374.500366210938,0.301699161529541,0.0,-0.233780384063721,8.59171581268311,0.153846153846154,3.80622839927673,0.282318741083145,0.0,0.00869257375597954,1.85950410366058,-0.26302894949913,8.83114051818848,1.0,0.206126391887665,2.3678,15.9959192276001,0.0,0.235702261328697,0.491490513086319
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,3.0,9.0,0.745741248130798,0.0,0.830066502094269,8.1,0.778539597988129,0.0719999969005585,2.06838130950928,0.0680413842201233,11.5280704498291,3.40828402366864,11.9935121536255,0.0602238141000271,61.27,0.846487641334534,0.184195280075073,1.99111111111111,0.6910440325737,6.0,91.5912780761719,0.0,0.0,0.332431435585022,8.16068172454834,0.0250642020255327,0.0240562614053488,0.117851130664349,1.65096366405487,0.0,0.965489387512207,0.0375987067818642,0.118950508534908,11.4944448471069,0.293557733297348,1.0,0.44500520825386,4.83090114593506,177.046051025391,0.0,1.89999997615814,0.0,13.8823909759521,3.0,0.0,8.19063568115234,3.0,6.0,304.929077148438,0.186346635222435,0.0,-0.0911379382014275,8.10000038146973,0.1,3.40828394889832,0.254258751869202,0.0,0.0269944109022617,1.99111115932465,-0.265441298484802,5.85380077362061,0.0,0.0930308029055595,0.8596,15.9949178695679,0.0,0.23848395049572,0.191743209958076
InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,6.0,7.0,0.510057926177979,0.0,2.09337735176086,13.4320987654321,0.615115225315094,1.65600001811981,4.61595249176025,0.136082768440247,12.6384840011597,5.76,11.9985208511353,0.0412157885730267,52.04,0.92122346162796,0.368390560150146,3.48444444444444,1.35105729103088,10.0,245.089813232422,0.0,0.0,0.249430686235428,9.86156463623047,0.103357166051865,0.0481125228106976,0.333333343267441,4.50854015350342,1.0,0.0,0.116352938115597,0.102954588830471,33.1454849243164,0.154352858662605,0.0,0.460750102996826,6.08218145370483,10.062783241272,1.0,2.45000004768372,0.0,37.3562355041504,2.0,0.0,24.1393203735352,2.0,12.0,460.835052490234,0.0922558382153511,0.0,-0.0219810679554939,13.4320983886719,0.111111111111111,5.76000022888184,0.489942103624344,0.0,0.0321035832166672,3.48444437980652,-0.59085613489151,15.8385400772095,0.0,0.136348307132721,3.7486,34.970157623291,0.0,0.729695737361908,1.34762632846832
InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.0,6.0,0.694546222686768,0.0,0.380039840936661,10.0,0.681831419467926,1.20099997520447,0.735702276229858,0.0,13.6432771682739,5.76,11.9963998794556,0.04641093313694,76.75,0.766296684741974,0.0,4.48,0.5,0.0,108.280708312988,0.0,0.0,0.340709775686264,7.54732418060303,0.113361321389675,0.0,0.16666667163372,0.0,2.0,0.200000002980232,0.0,0.237734392285347,12.6289024353027,0.178178027272224,0.0,0.371608078479767,3.3343243598938,137.929901123047,3.0,1.46000003814697,1.0,12.4082860946655,5.0,1.0,10.4906749725342,5.0,0.0,271.645538330078,0.157817542552948,0.0,-0.112798593938351,10.0,0.555555555555556,5.76000022888184,0.305453777313232,1.0,-0.083014041185379,4.48000001907349,-0.299861937761307,1.04004192352295,0.0,0.25398251414299,1.2627,15.9982604980469,0.0,0.120710678398609,0.863488912582397
InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,3.0,8.0,0.762933552265167,0.0,0.786590874195099,8.1,0.62456613779068,0.745000004768372,2.11185693740845,0.0680413842201233,13.2812767028809,3.40828402366864,11.8500003814697,0.043225284665823,35.25,0.874026417732239,0.184195280075073,1.99111111111111,0.675528645515442,5.0,102.141136169434,0.0,0.0,0.425884425640106,8.35476589202881,0.0189404953271151,0.0240562614053488,0.16666667163372,1.65096366405487,0.0,2.40685200691223,0.0477660782635212,0.151603564620018,11.1344566345215,0.254462748765945,1.0,0.499337285757065,4.77324533462524,226.572250366211,0.0,2.11999988555908,0.0,13.1627397537231,2.0,0.0,6.8303689956665,2.0,6.0,376.578216552734,0.16592912375927,0.0,-0.0918105766177177,8.10000038146973,0.1,3.40828394889832,0.23706641793251,0.0,0.00743920495733619,1.99111115932465,-0.194071486592293,5.85380077362061,0.0,0.121193401515484,1.5858,15.9949169158936,0.0,0.295712292194366,0.15845713019371
InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,4.0,7.0,0.671311914920807,0.0,1.13288927078247,14.0625,0.844242811203003,2.39499998092651,4.50476217269897,0.0833333358168602,21.6081047058105,6.07438016528926,11.8500003814697,0.0290205646306276,35.53,0.94144594669342,0.142258897423744,4.42361111111111,1.74740028381348,6.0,185.801788330078,0.0,0.20412415266037,0.26183408498764,9.36204051971436,0.0956956148147583,0.0277777779847383,0.492799282073975,0.793700516223907,0.0,2.30619406700134,0.0428372696042061,0.233604103326797,26.0361614227295,0.263972848653793,2.0,0.474604874849319,4.72073125839233,193.679443359375,1.0,2.33999991416931,0.0,28.7770557403564,3.0,0.0,20.6121978759766,3.0,6.0,532.183410644531,0.446959018707275,0.81649661064148,-0.230215713381767,14.0625,0.3125,6.07438039779663,0.328688085079193,0.0,0.168839812278748,4.42361116409302,-0.413358598947525,6.24414920806885,0.0,0.293838292360306,3.0605,34.9688529968262,0.0,0.956938564777374,1.11506736278534
InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,3.0,0.85554826259613,0.0,0.82887876033783,13.0,0.613078892230988,3.56299996376038,0.492799282073975,0.0,25.6685543060303,10.0833333333333,11.9989995956421,0.0247818063944578,32.67,1.0,0.0,8.33333333333333,0.20412415266037,0.0,62.6485862731934,0.0,0.0,0.227353751659393,7.99682807922363,0.0935235992074013,0.0,0.0,0.0,6.0,0.0,0.0,0.0627406388521194,14.4944448471069,0.434321135282516,0.0,0.526045620441437,3.42441630363464,308.401977539062,8.0,2.23000001907349,1.0,13.3289251327515,3.0,1.0,12.3289251327515,3.0,0.0,433.699157714844,0.0583857148885727,0.0,-0.0322742648422718,13.0,0.75,10.0833330154419,0.144451707601547,1.0,-0.0211942940950394,8.33333301544189,-0.103512912988663,0.0,0.0,0.173766374588013,3.3502,16.0168170928955,0.0,0.100000001490116,0.882849156856537
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,3.0,8.0,0.582737743854523,0.0,0.504473328590393,7.11111111111111,0.485321700572968,0.409000009298325,2.07593297958374,0.0680413842201233,6.75244903564453,2.72222222222222,11.8500003814697,0.0548395365476608,52.04,0.879307389259338,0.20412415266037,1.70414201183432,0.760079681873322,6.0,143.266174316406,0.0,0.0,0.363095372915268,8.88063430786133,0.00257976679131389,0.0240562614053488,0.16666667163372,1.65096366405487,0.0,0.0,0.0550550147891045,0.149083182215691,17.4327297210693,0.369963467121124,0.0,0.526159405708313,5.66568040847778,56.8157043457031,0.0,1.78999996185303,0.0,17.0104885101318,2.0,0.0,6.64409589767456,2.0,6.0,301.908508300781,0.0609119385480881,0.0,-0.0117154391482472,7.11111116409302,0.0,2.72222232818604,0.417262226343155,0.0,-0.00374627718701959,1.70414197444916,-0.347508668899536,5.85380077362061,0.0,0.160536900162697,1.5044,34.9688529968262,0.0,0.343221783638,0.0157665833830833
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InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.0,4.0,,0.0,0.0,6.0,,-0.741999983787537,0.0,0.0,16.9592418670654,3.2,11.9966878890991,,69.67,,0.0,3.0,0.288675129413605,0.0,,0.0,0.0,,3.44836735725403,,0.0,0.0,0.0,0.0,0.0,0.0,,13.9738206863403,,2.0,,1.94624650478363,,0.0,1.24000000953674,0.0,5.32836771011353,3.0,0.0,1.0,3.0,0.0,,0.465965896844864,1.0,-0.445845037698746,6.0,0.4,3.20000004768372,,0.0,-0.193221598863602,3.0,,0.0,0.0,0.425083577632904,0.9366,30.973762512207,0.0,0.107582867145538,
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InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.0,3.0,0.701879620552063,0.0,0.144337564706802,9.0,0.602383434772491,-0.368999987840652,0.492799282073975,0.0,12.55006980896,6.125,11.9989995956421,0.0451793074607849,52.9,0.852147102355957,0.0,4.5,0.20412415266037,1.0,114.8642578125,0.0,0.0,0.459469020366669,7.41288423538208,0.117370389401913,0.0,0.0,0.0,0.0,0.0,0.0,0.244436547160149,11.2689142227173,0.185275182127953,0.0,0.25092801451683,3.27668023109436,155.566360473633,3.0,1.57000005245209,1.0,9.71620559692383,4.0,1.0,8.71592712402344,4.0,0.0,328.327911376953,0.15898697078228,0.0,-0.0607579573988914,9.0,0.625,6.125,0.298120379447937,1.0,0.0263093709945679,4.5,-0.255859822034836,0.0,0.0,0.173993423581123,0.1481,16.0168704986572,0.0,0.100000001490116,0.778087317943573
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InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.0,1.0,0.551393032073975,0.0,0.571272253990173,12.0,0.852052569389343,-2.04999995231628,0.990630388259888,0.0,15.694483757019,6.50887573964497,11.9989995956421,0.0362780541181564,103.57,0.709161520004272,0.0,6.25,0.879652798175812,1.0,174.202941894531,0.0,0.0,0.250213623046875,7.41455078125,0.103584006428719,0.0,0.16666667163372,1.10520946979523,1.0,0.965489387512207,0.0,0.138611242175102,15.8178520202637,0.122053883969784,0.0,0.444316953420639,3.1327109336853,39.9138679504395,2.0,1.46000003814697,1.0,16.3720760345459,5.0,0.0,11.6841993331909,5.0,0.0,275.381439208984,0.468659460544586,0.0,-0.0817853286862373,12.0,0.545454545454545,6.50887584686279,0.448606967926025,0.0,0.0928576365113258,6.25,-0.69322007894516,2.94168281555176,0.0,0.214266538619995,-2.4155,16.0169982910156,2.0,0.31641349196434,0.857525646686554
InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,4.0,6.0,0.726016879081726,0.0,1.13496792316437,13.0666666666667,0.80019861459732,-0.563000023365021,1.74270904064178,0.102062076330185,19.3361053466797,7.30246913580247,11.9989995956421,0.0416357852518559,65.79,0.847473382949829,0.0589255653321743,5.04,0.6910440325737,2.0,120.931549072266,0.0,0.0,0.351813137531281,8.80440330505371,0.100210189819336,0.0248451996594667,0.117851130664349,1.0,3.0,0.365148365497589,0.0143443830311298,0.191071271896362,17.6289024353027,0.238134041428566,0.0,0.4875208735466,3.1620991230011,199.520095825195,3.0,2.00999999046326,1.0,19.3252010345459,5.0,1.0,15.0482978820801,5.0,6.0,374.060516357422,0.221764966845512,0.0,-0.105050474405289,13.0666666030884,0.4,7.30246925354004,0.273983120918274,0.755928933620453,-0.0698045045137405,5.03999996185303,-0.301977723836899,6.55071020126343,1.0,0.173620998859406,1.5084,16.0168743133545,1.0,0.328933507204056,1.05020022392273
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,2.0,8.0,0.608866035938263,0.0,0.451184451580048,6.125,0.6521977186203,-0.90200001001358,1.02022004127502,0.0833333358168602,7.01282787322998,2.52,11.9886379241943,0.08455840498209,66.24,0.418791621923447,0.16666667163372,1.8,0.577350258827209,1.0,114.26392364502,0.0,0.0,0.32166463136673,6.41464805603027,2.81126188994563e-09,0.0166666675359011,0.0,0.5,0.0,0.0,0.01490711979568,0.249284565448761,10.2689142227173,0.403429180383682,0.0,0.496343612670898,4.31948900222778,63.6071624755859,0.0,1.46000003814697,0.0,8.66073799133301,4.0,0.0,4.66002702713013,4.0,6.0,122.343696594238,0.276294201612473,0.0,-0.232659354805946,6.125,0.0,2.51999998092651,0.391133964061737,0.0,-0.158524662256241,1.79999995231628,-0.418970137834549,2.14913988113403,1.0,0.312512814998627,-0.1122,15.9959182739258,0.0,0.102456383407116,1.34166429077709e-08
InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,2.0,14.0,0.565524339675903,0.214076176285744,1.75651609897614,13.4320987654321,0.854355871677399,2.05599999427795,3.72042369842529,0.411866188049316,17.4040699005127,5.76,11.9962682723999,0.0448901131749153,107.15,0.791121006011963,0.523541152477264,3.48444444444444,1.39516818523407,3.0,209.59440612793,0.0748455226421356,0.0,0.221331477165222,8.58923053741455,0.0341738574206829,0.112196035683155,0.284517794847488,1.55034387111664,1.0,1.15470051765442,0.0852115377783775,0.155670285224915,21.5378284454346,0.172926530241966,0.0,0.45077183842659,3.37423920631409,63.2188835144043,1.0,1.57000005245209,2.0,25.3413372039795,6.0,1.0,19.5431289672852,5.0,5.0,381.642852783203,0.448953568935394,0.793700516223907,-0.234938621520996,13.4320983886719,0.166666666666667,5.76000022888184,0.434475660324097,1.33748066425323,0.213913664221764,3.48444437980652,-0.656376421451569,5.89347696304321,2.0,0.278264135122299,1.0365,15.9992933273315,1.0,0.456020027399063,0.503379344940186
InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,10.0,7.0,0.662792444229126,0.0,2.12191319465637,17.3553719008264,0.950267612934113,3.43700003623962,3.28742074966431,0.20412415266037,28.3665542602539,9.9039780521262,11.8500003814697,0.0355155877768993,13.67,0.9862659573555,0.144337564706802,6.328125,0.810617208480835,11.0,202.950546264648,0.0,0.0,0.239826425909996,10.4890012741089,0.142308115959167,0.0641500279307365,0.117851130664349,0.793700516223907,1.0,1.19055080413818,0.0357750318944454,0.0527256280183792,29.8472099304199,0.198591083288193,1.0,0.448293387889862,5.62158155441284,195.95539855957,4.0,3.10999989509583,0.0,30.3243846893311,1.0,1.0,28.3983058929443,1.0,12.0,593.590576171875,0.291793048381805,0.0,-0.149667173624039,17.3553714752197,0.363636363636364,9.90397834777832,0.337207525968552,0.0,0.203186631202698,6.328125,-0.483465671539307,11.8647785186768,0.0,0.0910941958427429,2.7778,34.9688529968262,1.0,0.497566133737564,2.25917530059814
InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,10.0,14.0,0.57190865278244,0.0,1.28445708751678,10.5155555555556,0.458290785551071,2.79999995231628,1.33742988109589,0.20412415266037,12.2520704269409,5.77777777777778,11.8500003814697,0.0361512824892998,24.72,1.0,0.144337564706802,3.59183673469388,0.40824830532074,12.0,184.449096679688,0.0,0.0,0.187132000923157,8.37819194793701,0.126316323876381,0.0641500279307365,0.0,0.333333343267441,0.0,0.0,0.0286887660622597,0.10720743983984,14.7199764251709,0.206178113818169,0.0,0.52359664440155,6.50909948348999,61.965690612793,0.0,2.55999994277954,2.0,16.3294811248779,2.0,0.0,10.9971113204956,2.0,12.0,430.863861083984,0.0671116709709167,0.0,0.000355407071765512,10.5155553817749,0.133333333333333,5.77777767181396,0.42809134721756,0.0,-0.00281815812923014,3.59183669090271,-0.343044847249985,7.16293048858643,0.0,0.103722363710403,4.102,14.0040864944458,0.0,0.149071201682091,1.25258553028107
InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,4.0,12.0,0.267506122589111,0.0,2.53572559356689,14.409972299169,0.248885422945023,4.84800004959106,8.66603755950928,0.111111111938953,6.8928279876709,5.55102040816327,11.9985237121582,0.0206361617892981,0.0,1.0,0.397483348846436,2.65927977839335,1.51337039470673,10.0,405.899597167969,0.0,0.0,0.137276440858841,11.9678392410278,0.112430289387703,0.0416666679084301,0.707078158855438,11.2405834197998,0.0,0.0,0.162570014595985,0.131352126598358,64.2765197753906,0.140766397118568,0.0,0.524643421173096,6.86943340301514,-257.665405273438,0.0,2.11999988555908,0.0,90.1753387451172,0.0,0.0,62.8463554382324,0.0,12.0,554.1337890625,0.174161672592163,0.0,-0.0236948952078819,14.4099721908569,0.0526315789473684,5.55102062225342,0.732493877410889,0.0,0.019843515008688,2.65927982330322,-0.681506037712097,12.0374526977539,0.0,0.150863498449326,7.274,34.9739570617676,0.0,1.03861105442047,1.18276286125183
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,2.0,0.449009627103806,0.0,0.0,6.0,0.211142137646675,1.94000005722046,0.0,0.0,7.39924192428589,5.0,11.9985990524292,0.0252279248088598,0.0,1.0,0.0,5.33333333333333,0.0,2.0,164.925689697266,0.0,0.0,0.359306991100311,7.25531339645386,0.0813966244459152,0.0,0.0,0.0,0.0,0.0,0.0,0.142974570393562,21.4255065917969,0.155772283673286,0.0,0.49421289563179,5.28791189193726,-30.5254821777344,2.0,1.67999994754791,0.0,6.90347480773926,0.0,0.0,5.90347480773926,0.0,0.0,299.325897216797,0.0981695801019669,0.0,-0.0503204874694347,6.0,0.4,5.0,0.550990402698517,0.0,0.0264205373823643,5.33333349227905,-0.259097546339035,0.0,0.0,0.110591277480125,2.0202,34.9701538085938,0.0,0.0,0.391965299844742
InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,4.0,7.0,0.743744969367981,0.078567422926426,3.25181150436401,11.1111111111111,0.89202070236206,1.24699997901917,8.64026355743408,0.33052721619606,19.9045181274414,4.03292181069959,11.8999996185303,0.0440715551376343,55.43,0.907035887241364,0.722711324691772,1.67521367521368,1.21379792690277,5.0,113.659645080566,0.0416666679084301,0.0,0.244077041745186,11.0772953033447,0.120810464024544,0.151780605316162,0.451980829238892,10.8793230056763,2.0,5.373779296875,0.310428500175476,0.156769096851349,17.079963684082,0.305069118738174,0.0,0.513804256916046,5.97975826263428,216.22184753418,0.0,2.55999994277954,0.0,29.8280372619629,1.0,0.0,24.7170867919922,1.0,15.0,402.307739257812,0.133231282234192,0.0,-0.0559592358767986,11.1111106872559,0.0,4.03292179107666,0.256255030632019,0.0,-0.0591857060790062,1.67521369457245,-0.307342976331711,8.77423095703125,2.0,0.0992720574140549,2.7455,14.0050935745239,4.0,0.753454327583313,1.17398452758789
InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.0,9.0,0.570111870765686,0.0,0.696923434734344,7.11111111111111,0.831211864948273,1.6710000038147,1.74740028381348,0.0680413842201233,8.53924179077148,2.72222222222222,11.9947319030762,0.0945341736078262,118.92,0.570111870765686,0.20412415266037,2.0,0.866025388240814,0.0,155.714996337891,0.0,0.0,0.190814688801765,7.61092185974121,0.00608292082324624,0.015625,0.0,1.5,0.0,0.0,0.0234375,0.129911124706268,11.1599283218384,0.456011563539505,0.0,0.492392867803574,5.31381273269653,50.7921257019043,0.0,1.12999999523163,0.0,10.4956674575806,3.0,0.0,8.15992832183838,3.0,6.0,206.507125854492,0.224194183945656,0.0,-0.219010308384895,7.11111116409302,0.0,2.72222232818604,0.429888159036636,0.0,-0.228743344545364,2.0,-0.626768469810486,0.0,1.0,0.183416426181793,-1.8906,14.0099649429321,0.0,0.1875,0.0341751724481583
InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,2.0,0.515405356884003,0.0,0.0,3.0,0.10057757794857,1.72500002384186,0.0,0.0,4.56962108612061,2.0,11.9989070892334,0.0229664724320173,0.0,1.0,0.0,0.0,0.0,0.0,158.844055175781,0.0,0.0,0.561984598636627,7.02517175674438,4.61328808487593e-10,0.0,0.0,0.0,0.0,0.0,0.0,0.394191086292267,46.2580909729004,0.35031321644783,0.0,0.534444212913513,5.45749759674072,10.0993700027466,0.0,1.57000005245209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,327.787506103516,0.0164902284741402,0.0,-0.00670298840850592,3.0,0.0,2.0,0.484594643115997,0.0,0.0,0.0,-0.0945650860667229,0.0,0.0,0.0745517313480377,1.5248,78.9185180664062,0.0,0.0,1.01083053039019e-09
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,2.0,0.532228827476501,0.0,0.0,3.0,0.117590703070164,1.54900002479553,0.0,0.0,3.69962096214294,2.0,11.998706817627,0.0275636222213507,0.0,1.0,0.0,0.0,0.0,0.0,151.507949829102,0.0,0.0,0.631549954414368,5.86817216873169,7.51464002135549e-10,0.0,0.0,0.0,0.0,0.0,0.0,0.369666755199432,10.7127532958984,0.341080158948898,0.0,0.567940950393677,4.77382135391235,20.877420425415,0.0,1.57000005245209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,323.893341064453,0.0278811901807785,0.0,-0.0112892696633935,3.0,0.0,2.0,0.467771142721176,0.0,0.0,0.0,-0.103349409997463,0.0,0.0,0.0834903791546822,1.3687,34.9693794250488,0.0,0.0,1.56630075576203e-09
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,6.0,6.0,0.647463142871857,0.0,0.0,4.16666666666667,0.239916756749153,2.08200001716614,0.0,0.125,6.559241771698,2.22222222222222,11.8500003814697,0.0399861261248589,0.0,1.0,0.0,1.33333333333333,0.0,6.0,91.3268814086914,0.0,0.0,0.16666667163372,6.39342927932739,1.68189420723941e-10,0.0370370373129845,0.0,0.0,0.0,0.0,0.0,0.16666667163372,6.0,0.499992787837982,,0.523446261882782,6.09337520599365,76.4024887084961,0.0,2.11999988555908,,3.0,0.0,,0.0,0.0,6.0,259.056243896484,0.0,0.0,0.0,4.16666650772095,0.0,2.22222232818604,0.352536886930466,0.0,0.0,1.33333337306976,-0.130632162094116,0.0,0.0,0.0882962495088577,1.6866,12.1500539779663,0.0,0.0,6.82398582085852e-10
InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.0,3.0,0.698226571083069,0.433012694120407,0.0,5.14285714285714,0.471926510334015,0.354999989271164,0.288675129413605,0.433012694120407,11.6196556091309,1.2396694214876,11.9887399673462,0.0496071130037308,26.3,0.625635087490082,0.144337564706802,0.666666666666667,1.2546010017395,0.0,94.5225982666016,0.173800349235535,0.20412415266037,0.464630216360092,7.74800300598145,0.260656625032425,0.131094351410866,0.492799282073975,0.0,0.0,1.0,0.0294627826660872,0.398696184158325,8.54893779754639,0.349882036447525,1.0,0.471115916967392,3.86969661712646,124.178527832031,1.0,1.78999996185303,0.0,6.66045999526978,2.0,0.0,0.0,2.0,0.0,195.963745117188,0.272739320993423,0.5,-0.153966680169106,5.14285707473755,0.0,1.23966944217682,0.301773428916931,0.0,-0.0572047531604767,0.666666686534882,-0.203966572880745,0.5,1.0,0.34212663769722,0.5694,16.0060234069824,0.0,0.998773455619812,1.0282564163208
InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.0,3.0,0.694564163684845,0.0,0.235702261328697,10.0,0.771994411945343,-1.23300004005432,1.03240871429443,0.0,14.7364835739136,5.76,11.9989995956421,0.047697763890028,73.13,0.718805611133575,0.0,5.53086419753086,0.61237245798111,0.0,112.34992980957,0.0,0.0,0.354784846305847,7.44613599777222,0.136869296431541,0.0,0.0,0.0,1.0,1.0,0.0,0.189088404178619,13.0433835983276,0.249088421463966,0.0,0.450738191604614,3.28509926795959,143.134918212891,3.0,1.46000003814697,1.0,11.2696714401245,5.0,1.0,11.6014852523804,5.0,0.0,264.401702880859,0.240894138813019,0.0,-0.0702354088425636,10.0,0.555555555555556,5.76000022888184,0.305435866117477,1.0,0.0811028182506561,5.53086423873901,-0.339485943317413,1.31037068367004,0.0,0.173864006996155,-0.6571,16.0169315338135,1.0,0.28257417678833,0.903278350830078
InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,5.0,19.0,,0.0,5.75079965591431,17.4156378600823,,3.75,15.2365789413452,0.224656850099564,27.5409336090088,6.31065759637188,11.9932918548584,,40.46,,0.607585906982422,2.82333333333333,2.55581068992615,3.0,,0.0,0.25,,11.7661056518555,,0.0768057405948639,0.546985328197479,13.1870088577271,9.0,7.42786931991577,0.170689880847931,,26.6833953857422,,2.0,,5.28758859634399,,0.0,3.22000002861023,0.0,52.3180313110352,3.0,1.0,53.0325355529785,4.0,16.0,,0.557066082954407,0.40824830532074,-0.210522040724754,17.4156379699707,0.037037037037037,6.3106575012207,,0.0,-0.232138082385063,2.82333326339722,,17.2723503112793,2.0,0.154548421502113,3.8845,15.9969310760498,0.0,1.33647608757019,
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,3.0,0.691188812255859,0.0,0.0,4.0,0.436489254236221,0.32600000500679,0.0,0.0,5.46603488922119,1.33333333333333,11.9966878890991,0.0724170431494713,44.08,0.633933067321777,0.0,0.0,0.577350258827209,0.0,77.6002044677734,0.0,0.0,0.552041709423065,5.17695713043213,0.0597096048295498,0.0,0.0,0.0,0.0,1.0,0.0,0.346942931413651,5.13445711135864,0.262159526348114,0.0,0.627315998077393,3.88754177093506,96.0864791870117,0.0,1.46000003814697,0.0,0.0,2.0,0.0,0.0,2.0,0.0,159.299072265625,0.0965122357010841,0.0,-0.0441818237304688,4.0,0.0,1.33333337306976,0.308811187744141,0.0,0.0,,-0.195015832781792,0.0,0.0,0.153052613139153,0.5416,15.9979419708252,0.0,0.111803397536278,0.174728348851204
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,6.0,0.085795909166336,0.0,0.829344630241394,10.0833333333333,0.0646558403968811,4.27799987792969,7.01965713500977,0.0370370373129845,2.51999998092651,3.39506172839506,11.9985628128052,0.0107759730890393,0.0,1.0,0.222222223877907,1.5625,1.15470051765442,6.0,337.448944091797,0.0,0.0,0.16666667163372,11.3837738037109,1.20191745445197e-09,0.015625,0.666666686534882,9.1254653930664,0.0,0.0,0.106302507221699,0.16666667163372,58.2765197753906,0.499994963407516,0.0,0.4656662940979,7.47172689437866,-305.780151367188,0.0,1.46000003814697,0.0,90.6973724365234,0.0,0.0,69.986946105957,0.0,6.0,369.117736816406,0.189304560422897,0.0,-3.46944695195361e-18,10.0833330154419,0.0,3.3950617313385,0.914204061031342,0.0,-0.0473261401057243,1.5625,-0.688944637775421,0.0,0.0,0.167216703295708,5.607,34.9739570617676,0.0,0.85042005777359,6.83276057955595e-09
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,4.0,6.0,0.430946290493011,0.0,0.333333343267441,6.125,0.173213079571724,1.97000002861023,1.13807117938995,0.0833333358168602,5.21282815933228,2.52,11.9985628128052,0.028698293492198,0.0,1.0,0.16666667163372,1.8,0.577350258827209,6.0,198.113418579102,0.0,0.0,0.324440598487854,8.44905281066895,1.34552799457843e-10,0.0277777779847383,0.0,0.333333343267441,0.0,0.0,0.0629940778017044,0.180951297283173,23.4255065917969,0.443036764860153,0.0,0.525152504444122,6.00330066680908,-48.0814552307129,0.0,1.89999997615814,0.0,14.8069496154785,0.0,0.0,5.90347480773926,0.0,6.0,348.145385742188,0.0509229935705662,0.0,-0.0152897946536541,6.125,0.0,2.51999998092651,0.569053709506989,0.0,-0.00136178592219949,1.79999995231628,-0.228723496198654,5.65685415267944,0.0,0.120973698794842,2.9934,34.9701538085938,0.0,0.377964466810226,6.19980067284587e-10
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,2.0,0.19257090985775,0.0,0.0,6.0,0.128606349229813,1.182000041008,0.0,0.0,4.81199979782104,2.22222222222222,11.9978256225586,0.0643031746149063,0.0,0.807429075241089,0.0,3.0,0.666666686534882,0.0,197.000045776367,0.0,0.0,0.25,3.66421484947205,1.03587605160271e-09,0.0,0.333333343267441,1.0,0.0,0.0,0.0,0.5,12.0081768035889,0.338133037090302,0.0,0.666666686534882,2.65272426605225,-150.015762329102,0.0,1.24000000953674,0.0,10.0081768035889,0.0,0.0,0.0,0.0,0.0,197.000045776367,0.3345066010952,0.0,-0.111502200365067,6.0,0.0,2.22222232818604,0.807429075241089,0.0,0.111502200365067,3.0,-0.539232552051544,0.0,0.0,0.357081592082977,1.991,19.0020332336426,0.0,0.0714285746216774,2.40343656088271e-09
InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,0.0,10.0,0.787759959697723,0.0,2.64973950386047,22.0416666666667,1.19274246692657,6.89799976348877,5.3940372467041,0.0589255653321743,37.8566246032715,10.87109375,11.8900003433228,0.0301159787923098,26.3,0.877979576587677,0.218443363904953,8.79238754325259,2.38962864875793,6.0,133.612228393555,0.0,0.20412415266037,0.205830737948418,11.4028367996216,0.109928302466869,0.0441941730678082,0.367851138114929,1.97008371353149,3.0,6.3576922416687,0.158098042011261,0.170805588364601,25.5489387512207,0.273327350616455,1.0,0.4806008040905,3.79320883750916,362.309173583984,4.0,3.66000008583069,0.0,31.6641845703125,2.0,0.0,27.9962768554688,2.0,0.0,552.717651367188,0.283362030982971,0.5,-0.17776820063591,22.0416660308838,0.291666666666667,10.87109375,0.212240010499954,0.0,-0.0149074355140328,8.79238796234131,-0.321351289749146,12.6900701522827,0.0,0.258701413869858,6.0811,15.9959259033203,0.0,1.62271893024445,1.6277437210083
InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,8.0,16.0,0.690951824188232,0.0,2.51379179954529,16.3718820861678,0.935532927513123,4.05200004577637,5.70888519287109,0.16666667163372,21.8641395568848,7.85204081632653,11.8500003814697,0.0447197295725346,40.46,0.791634082794189,0.262891709804535,4.25,1.18284916877747,10.0,169.826599121094,0.0,0.0,0.266177982091904,11.5337781906128,0.093001700937748,0.0555555559694767,0.191638320684433,5.00828838348389,2.0,3.15561699867249,0.0526229776442051,0.160849094390869,21.5489387512207,0.197119042277336,0.0,0.361875385046005,4.86094284057617,209.861770629883,2.0,3.22000002861023,0.0,31.3283672332764,2.0,0.0,28.6641845703125,2.0,12.0,435.014801025391,0.112795472145081,0.0,-0.0354328788816929,16.3718814849854,0.19047619047619,7.85204076766968,0.309048175811768,0.0,-0.00503200432285666,4.25,-0.418444156646729,21.1690063476562,0.0,0.108995750546455,4.8286,15.9959239959717,0.0,0.492514550685883,1.30027365684509
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InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,5.0,11.0,0.599492847919464,0.0,0.749133408069611,10.0833333333333,0.470406204462051,0.777999997138977,2.48146510124207,0.102062076330185,11.3216562271118,4.88888888888889,11.8500003814697,0.0325149111449718,49.74,0.877959132194519,0.0589255653321743,2.77777777777778,0.594819009304047,5.0,144.829132080078,0.0,0.0,0.347589910030365,8.73950672149658,0.125465631484985,0.0320750139653683,0.232307806611061,1.0,0.0,0.81649661064148,0.0160375069826841,0.325604110956192,14.2689142227173,0.171535179018974,0.0,0.353412747383118,3.29201984405518,71.9560699462891,0.0,1.89999997615814,1.0,17.7124824523926,4.0,1.0,13.4354858398438,4.0,6.0,317.482604980469,0.184992045164108,0.0,-0.0959643051028252,10.0833330154419,0.25,4.88888883590698,0.400507181882858,1.0,-0.0894711911678314,2.77777767181396,-0.31426739692688,4.74510288238525,0.0,0.255537241697311,1.44,15.9959211349487,0.0,0.228976875543594,0.9534432888031
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InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,3.0,14.0,,0.117851130664349,2.23499155044556,12.4567474048443,,2.51799988746643,4.55300283432007,0.20412415266037,15.6508626937866,5.10416666666667,11.9989995956421,,84.74,,0.446958005428314,3.02972651605232,1.41068363189697,0.0,,0.0340206921100616,0.0,,8.9415111541748,,0.0466586165130138,0.25,3.95055055618286,6.0,3.41278743743896,0.071328766644001,,19.4033718109131,,0.0,,3.38606548309326,,0.0,1.89999997615814,0.0,25.3171653747559,4.0,0.0,22.1558494567871,3.0,11.0,,0.378622680902481,0.666666686534882,-0.181241571903229,12.4567470550537,0.117647058823529,5.10416650772095,,0.400000005960464,0.265766769647598,3.02972650527954,,6.12046384811401,2.0,0.277969419956207,2.7848,16.0169334411621,0.0,0.457096874713898,
InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,0.0,5.0,0.781342923641205,0.19245009124279,3.21163606643677,25.2622222222222,2.29044246673584,0.513999998569489,14.1611413955688,0.383276641368866,45.7198295593262,10.08,11.9961462020874,0.0357219651341438,106.73,0.80672687292099,0.594116032123566,5.25777777777778,3.27943897247314,2.0,137.164260864258,0.127240225672722,0.333333343267441,0.131751582026482,10.7377500534058,0.13037183880806,0.225366085767746,2.00703620910645,5.91002893447876,4.0,7.52207231521606,0.301487296819687,0.102167271077633,34.7812728881836,0.211432754993439,3.0,0.446751713752747,4.9506516456604,352.974548339844,4.0,2.89000010490417,0.0,60.7914581298828,7.0,1.0,57.5659294128418,7.0,0.0,506.062255859375,1.01156651973724,2.60954189300537,-0.495826661586761,25.2622222900391,0.333333333333333,10.0799999237061,0.218657091259956,0.0,-0.0712261125445366,5.25777769088745,-0.640975296497345,11.9873542785645,2.0,0.299705773591995,1.1109,16.0016689300537,3.0,1.71761679649353,2.25363993644714
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.0,3.0,0.569517850875854,0.0,0.40824830532074,12.0,0.405176639556885,2.74499988555908,1.36094164848328,0.0,21.1248989105225,6.50887573964497,11.9985437393188,0.0209180228412151,60.63,0.996265649795532,0.0,5.32544378698225,0.810617208480835,1.0,203.708755493164,0.0,0.0,0.370579421520233,13.0387535095215,0.0815628245472908,0.0,0.117851130664349,0.333333343267441,0.0,1.81712055206299,0.0,0.136465519666672,32.3282470703125,0.188690677285194,0.0,0.538143992424011,6.17049980163574,65.7931671142578,3.0,1.89999997615814,0.0,30.0654010772705,3.0,1.0,21.4668483734131,3.0,0.0,471.443511962891,0.125866040587425,0.0,-0.0807284787297249,12.0,0.545454545454545,6.50887584686279,0.430482149124146,0.0,-0.0232883598655462,5.32544374465942,-0.306261360645294,2.48111128807068,0.0,0.104249462485313,3.0988,34.9693794250488,0.0,0.730686962604523,0.902109920978546
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InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,2.0,14.0,,0.214076176285744,3.01796126365662,17.8112,,1.02499997615814,4.77639818191528,0.485744595527649,29.4133129119873,8.39273356401384,11.9989995956421,,114.53,,0.586881160736084,4.98866213151927,1.51474142074585,0.0,,0.071288488805294,0.0,,8.72112941741943,,0.138733416795731,0.284517794847488,1.55034387111664,4.0,0.0,0.113020822405815,,29.0867671966553,,2.0,,3.35176467895508,,6.0,1.78999996185303,1.0,35.807933807373,7.0,2.0,30.2314853668213,6.0,5.0,,0.909408450126648,1.44948661327362,-0.510808706283569,17.8111991882324,0.2,8.39273357391357,,1.02598559856415,0.475537300109863,4.9886622428894,,8.80964183807373,3.0,0.360451966524124,1.2879,16.0171546936035,1.0,0.541957318782806,
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InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.0,3.0,0.753102779388428,0.0,0.144337564706802,8.0,0.561738967895508,1.17799997329712,0.288675129413605,0.0,17.3784847259521,5.14285714285714,11.8900003433228,0.0395035184919834,63.19,0.95559710264206,0.0,5.0,0.288675129413605,0.0,109.723854064941,0.0,0.0,0.35941955447197,9.4222526550293,0.0580417737364769,0.0,0.0,0.0,0.0,0.666666686534882,0.0,0.177689522504807,14.847728729248,0.268835872411728,0.0,0.288302063941956,5.28474187850952,224.963394165039,2.0,1.67999994754791,1.0,9.67194080352783,3.0,0.0,8.67194080352783,3.0,0.0,424.677978515625,0.146802678704262,0.0,-0.115468233823776,8.0,0.428571428571429,5.14285707473755,0.24689719080925,0.0,-0.0414497964084148,5.0,-0.184160470962524,1.0,0.0,0.132672294974327,0.9016,31.9720706939697,0.0,0.150000005960464,0.447018951177597
InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.0,6.0,0.572519600391388,0.0,0.0,8.0,0.500228226184845,0.273999989032745,0.333333343267441,0.0,9.27044868469238,3.9375,11.9965486526489,0.0403430350124836,76.75,0.669286370277405,0.0,2.8125,0.5,0.0,123.254867553711,0.0,0.0,0.382809549570084,7.07575511932373,0.115040056407452,0.0,0.16666667163372,0.0,0.0,0.333333343267441,0.0,0.267099261283875,10.6289024353027,0.303324580192566,0.0,0.384105682373047,3.21643424034119,41.8189735412598,1.0,1.24000000953674,1.0,10.2421007156372,5.0,1.0,7.15830421447754,5.0,0.0,192.974487304688,0.157892808318138,0.0,-0.112662121653557,8.0,0.428571428571429,3.9375,0.42748036980629,1.0,-0.0823924243450165,2.8125,-0.373502910137177,0.5,0.0,0.253964155912399,0.4825,15.9982604980469,0.0,0.120710678398609,0.531398475170135
InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,6.0,9.0,0.74603283405304,0.096225045621395,3.53530144691467,14.9173553719008,1.14545464515686,-0.702000021934509,6.48925924301147,0.343013048171997,25.3321056365967,6.40582726326743,11.9989995956421,0.0450507700443268,87.08,0.825622618198395,0.538794755935669,3.12244897959184,1.30274939537048,8.0,138.384246826172,0.0360843911767006,0.0,0.227035135030746,11.1036939620972,0.0757553428411484,0.105281695723534,0.386082768440247,5.97347211837769,0.0,2.72542452812195,0.139730125665665,0.0847240909934044,28.7566547393799,0.152098134160042,1.0,0.366072982549667,5.33178615570068,268.121856689453,0.0,2.33999991416931,0.0,37.6894989013672,4.0,0.0,34.6864929199219,4.0,16.0,449.873809814453,0.419694006443024,0.200000002980232,-0.197877764701843,14.9173555374146,0.136363636363636,6.40582704544067,0.253967136144638,0.0,-0.0616745948791504,3.12244892120361,-0.389939695596695,12.4941129684448,2.0,0.157524526119232,3.2366,31.97483253479,1.0,0.680281639099121,1.14332175254822
InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.0,3.0,0.742280542850494,0.0,0.144337564706802,8.0,0.524438202381134,-0.625999987125397,0.288675129413605,0.0,12.55006980896,5.14285714285714,11.9989995956421,0.0490879155695438,52.9,0.779897093772888,0.0,5.0,0.288675129413605,0.0,86.908821105957,0.0,0.0,0.560007393360138,6.7711386680603,0.154055312275887,0.0,0.0,0.0,1.0,0.0,0.0,0.296840280294418,10.2689142227173,0.238796308636665,0.0,0.600177645683289,3.08091640472412,163.404968261719,3.0,1.46000003814697,1.0,7.32864665985107,4.0,1.0,5.0517430305481,4.0,0.0,262.998931884766,0.147763907909393,0.0,-0.063737653195858,8.0,0.571428571428571,5.14285707473755,0.257719427347183,1.0,-0.0688305199146271,5.0,-0.182084694504738,0.0,0.0,0.173539713025093,-0.018,16.0168704986572,0.0,0.141421362757683,0.806261599063873
InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.0,5.0,0.8389413356781,0.0,0.739198923110962,10.0833333333333,1.1817479133606,-1.04700005054474,2.81245803833008,0.102062076330185,31.4708976745605,4.296875,11.8999996185303,0.044694546610117,57.81,0.837274849414825,0.0510310381650925,2.25,0.946923434734344,0.0,63.888801574707,0.0,0.144337564706802,0.268623769283295,7.3252592086792,0.162086069583893,0.0456435456871986,0.27629292011261,0.0,0.0,0.0,0.0306339431554079,0.276905447244644,21.1082782745361,0.27750551700592,3.0,0.406585335731506,3.62099266052246,268.902648925781,4.0,1.46000003814697,0.0,24.3644351959229,5.0,1.0,16.4278030395508,5.0,0.0,332.13037109375,0.66655707359314,1.10520946979523,-0.601608991622925,10.0833330154419,0.25,4.296875,0.161058694124222,0.0,-0.214201137423515,2.25,-0.226870179176331,0.0,1.0,0.390082091093063,0.6574,30.973762512207,0.0,0.345816493034363,1.40049314498901
InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,3.0,17.0,0.789837837219238,0.235702261328697,2.28707909584045,13.4320987654321,0.880432844161987,2.51999998092651,3.48097133636475,0.287457466125488,13.9912424087524,6.25,11.9989995956421,0.0358944348990917,144.71,0.875317454338074,0.474854648113251,3.48444444444444,1.03745746612549,0.0,85.9029235839844,0.113077633082867,0.0,0.339600324630737,10.134165763855,,0.111281804740429,0.25,2.52506470680237,4.0,0.0,0.113859154284,0.258689552545547,27.6655807495117,,0.0,,3.41172909736633,236.940032958984,0.0,1.35000002384186,1.0,28.6263103485107,6.0,0.0,28.0518188476562,6.0,10.0,357.782409667969,0.490651518106461,0.721124768257141,-0.26998382806778,13.4320983886719,0.222222222222222,6.25,0.210162177681923,0.458566069602966,0.266496360301971,3.48444437980652,-0.234267950057983,6.06319618225098,2.0,0.277929544448853,2.7477,31.9720726013184,0.0,0.35037836432457,
InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,4.0,11.0,0.687805414199829,0.0,1.10268676280975,11.0769230769231,0.932709157466888,1.57599997520447,1.81219387054443,0.0833333358168602,15.694483757019,5.671875,11.9962682723999,0.0563764087855816,65.34,0.745814740657806,0.117851130664349,4.1522491349481,0.81649661064148,6.0,131.612838745117,0.0,0.0,0.255200922489166,8.54283714294434,0.0107396468520164,0.0277777779847383,0.0,0.965489387512207,0.0,0.57235711812973,0.0252291187644005,0.162802949547768,15.2689142227173,0.117705427110195,1.0,0.464234530925751,4.61833667755127,158.347457885742,1.0,2.00999999046326,0.0,15.4948320388794,4.0,0.0,13.4948320388794,4.0,6.0,314.415466308594,0.281137883663177,0.142857149243355,-0.185910761356354,11.0769233703613,0.307692307692308,5.671875,0.312194555997849,0.0,-0.00546349631622434,4.15224933624268,-0.423356235027313,6.74402570724487,0.0,0.232839614152908,1.99,15.9982614517212,0.0,0.207276418805122,0.1422358751297
InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,0.0,6.0,0.68648236989975,0.142258897423744,8.17338466644287,23.7283950617284,1.82153809070587,2.48300004005432,28.1064052581787,0.605919063091278,45.1034507751465,8.29369797859691,11.9961252212524,0.0305023100227118,93.06,0.80474454164505,1.60370373725891,3.22222222222222,3.29683494567871,5.0,262.718933105469,0.0867033451795578,0.278838753700256,0.14790241420269,13.1398372650146,0.0985744521021843,0.384256362915039,1.59919655323029,10.2642030715942,9.0,5.5061936378479,0.926156997680664,0.0793351083993912,36.6468124389648,0.293868482112885,2.0,0.431325316429138,4.6903076171875,312.533843994141,8.0,3.66000008583069,0.0,78.5265960693359,6.0,0.0,81.5191421508789,6.0,0.0,674.353149414062,0.768288135528564,1.48225665092468,-0.299510478973389,23.7283954620361,0.138888888888889,8.29369831085205,0.313517659902573,0.0,0.0683135539293289,3.22222232818604,-0.831899523735046,25.1329002380371,1.0,0.193178728222847,3.1069,16.0008125305176,6.0,2.25624179840088,1.81983470916748
InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,8.0,7.0,0.710676968097687,0.0,3.42893862724304,17.8112,1.15554225444794,4.16200017929077,7.62213659286499,0.234708055853844,26.9245548248291,7.48611111111111,11.9884157180786,0.0380082726478577,49.36,0.847637236118317,0.349584937095642,4.15879017013232,2.14877486228943,9.0,181.035049438477,0.0,0.20412415266037,0.2025196403265,11.1137247085571,0.0796421468257904,0.106586590409279,0.888561725616455,4.67604637145996,3.0,2.34095144271851,0.147498190402985,0.179089859127998,25.3234062194824,0.130220592021942,1.0,0.385550409555435,4.24600172042847,263.649322509766,3.0,3.32999992370605,0.0,40.5414886474609,2.0,0.0,31.9962768554688,3.0,12.0,530.383056640625,0.350529223680496,0.666666686534882,-0.145044833421707,17.8111991882324,0.16,7.48611116409302,0.289323061704636,0.0,0.148508116602898,4.15879011154175,-0.470431745052338,20.8120422363281,0.0,0.361901521682739,3.0621,16.0061473846436,1.0,1.1556156873703,1.49990940093994
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,8.0,7.0,0.613942861557007,0.0,1.65425360202789,11.484375,0.646986782550812,0.731000006198883,2.76322031021118,0.16666667163372,14.078483581543,5.36507936507936,11.8500003814697,0.0500417314469814,77.34,0.851990044116974,0.284517794847488,3.5,0.98559856414795,12.0,197.200317382812,0.0,0.0,0.286995559930801,10.9992933273315,0.0537110604345798,0.0555555559694767,0.0,1.53261888027191,0.0,0.0,0.100116394460201,0.117761731147766,21.847728729248,0.123573496937752,0.0,0.499420046806335,5.69485330581665,116.405433654785,0.0,2.45000004768372,0.0,25.3438816070557,3.0,0.0,15.6719408035278,3.0,12.0,435.201690673828,0.0403576269745827,0.0,-0.0137823885306716,11.484375,0.125,5.36507940292358,0.386057108640671,0.0,-0.00263429433107376,3.5,-0.406835645437241,12.3619976043701,0.0,0.105317510664463,3.0022,31.9720726013184,0.0,0.600698351860046,0.769272267818451
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,3.0,8.0,0.654390335083008,0.117851130664349,1.75920295715332,9.55102040816327,0.845005631446838,0.847000002861023,3.0659646987915,0.234708055853844,14.7640695571899,4.02216066481994,11.8500003814697,0.0585062392055988,38.69,0.757984697818756,0.301472395658493,1.92,0.735702276229858,6.0,143.672424316406,0.0294627826660872,0.0,0.297167658805847,9.04888343811035,0.0928386524319649,0.0580769516527653,0.201184466481209,2.94168281555176,1.0,1.09204828739166,0.061677772551775,0.163438007235527,15.3234071731567,0.186269327998161,2.0,0.494576841592789,5.37238645553589,128.362335205078,1.0,2.23000001907349,0.0,19.3246440887451,3.0,0.0,13.6604595184326,3.0,6.0,315.099670410156,0.38530245423317,0.365148365497589,-0.269063860177994,9.55102062225342,0.142857142857143,4.02216053009033,0.345609664916992,0.0,0.0217187218368053,1.91999995708466,-0.446281254291534,9.72190475463867,1.0,0.207053765654564,1.6347,15.996922492981,1.0,0.288611769676208,0.869918465614319
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,5.0,6.0,0.698444187641144,0.0,0.0,4.16666666666667,0.286703050136566,-0.0410000011324883,0.0,0.125,6.78603506088257,2.22222222222222,11.8500003814697,0.0442636981606483,12.89,0.890393078327179,0.0,1.33333333333333,0.0,3.0,75.1967010498047,0.0,0.0,0.643164932727814,6.16526651382446,6.14148509825441e-10,0.0286887660622597,0.0,0.0,0.0,0.0,0.0,0.203332528471947,6.35998821258545,0.43276908993721,0.0,0.588813722133636,5.71635961532593,98.9690704345703,0.0,1.89999997615814,0.0,3.16618514060974,1.0,0.0,0.0,1.0,6.0,222.030624389648,0.0791397169232368,0.0,-0.0437007546424866,4.16666650772095,0.0,2.22222232818604,0.301555812358856,0.0,0.00331744039431214,1.33333337306976,-0.123785085976124,0.0,1.0,0.145878687500954,1.0816,14.0030765533447,0.0,0.0,2.3196640164258e-09
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,4.0,9.0,0.52910715341568,0.0,0.565641164779663,8.1,0.275365591049194,3.00600004196167,2.13370633125305,0.0833333358168602,8.90844917297363,3.40828402366864,11.8900003433228,0.0262533370405436,45.82,1.0,0.131445854902267,1.99111111111111,0.705118358135223,5.0,148.8701171875,0.0,0.0,0.243461221456528,8.05840015411377,0.030681699514389,0.0277777779847383,0.232307806611061,1.0,0.0,1.41421353816986,0.0402003787457943,0.24844266474247,11.9089260101318,0.415601164102554,0.0,0.568038403987885,3.64778113365173,18.4041118621826,0.0,1.89999997615814,0.0,13.8269233703613,2.0,0.0,10.1587371826172,0.0,6.0,316.144348144531,0.0564448907971382,0.0,-0.00296586193144321,8.10000038146973,0.1,3.40828394889832,0.470892876386642,0.0,-0.00380472932010889,1.99111115932465,-0.245068863034248,4.29827976226807,0.0,0.16107976436615,2.4264,15.9959192276001,0.0,0.246155083179474,0.184323191642761
InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.182105883955956,0.0,0.0,4.0,0.0541849508881569,3.08800005912781,0.0,0.0,4.96320676803589,1.33333333333333,11.9998188018799,0.0237243063747883,0.0,0.93704605102539,0.0,0.0,0.577350258827209,0.0,244.330307006836,0.0,0.0,0.333333343267441,11.954273223877,0.281161904335022,0.0,0.0,0.0,0.0,0.0,0.0,0.701427280902863,133.774276733398,0.359403789043427,0.0,0.400003969669342,8.25382423400879,-189.929626464844,0.0,1.24000000953674,0.0,0.0,0.0,0.0,0.0,0.0,0.0,279.924682617188,0.0976382568478584,0.0,-0.073228694498539,4.0,0.0,1.33333337306976,0.817894101142883,0.0,0.0,,-0.243361443281174,0.0,0.0,0.243977874517441,2.4547,78.9204025268555,1.0,4.37358903884888,0.628481268882751
InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.0,4.0,0.541416525840759,0.125,0.0,5.14285714285714,0.367800831794739,-0.78600001335144,0.5,0.25,14.9512424468994,1.5,11.9970207214355,0.0430897697806358,51.75,0.850079119205475,0.125,1.18518518518519,1.20710682868958,0.0,154.966674804688,0.125156536698341,0.25,0.397013247013092,8.31650638580322,0.160072848200798,0.102189891040325,0.0,0.0,1.0,0.0,0.0208594240248203,0.394151657819748,15.4511604309082,0.335986196994781,1.0,0.72333836555481,5.98199987411499,27.9913368225098,3.0,1.35000002384186,0.0,5.32836771011353,3.0,0.0,0.0,3.0,0.0,287.262725830078,0.27516970038414,1.0,-0.162889316678047,5.14285707473755,0.0,1.5,0.458583474159241,0.0,-0.0864193812012672,1.1851851940155,-0.311529815196991,0.0,1.0,0.267782419919968,0.8173,31.9720706939697,0.0,0.365569025278091,0.60674524307251
InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,3.0,13.0,0.558554112911224,0.0,1.142218708992,11.0769230769231,0.826044023036957,0.888000011444092,2.51422595977783,0.0680413842201233,9.70365619659424,5.0242214532872,11.8500003814697,0.0729190781712532,80.59,0.432505458593369,0.184195280075073,3.7037037037037,1.08377695083618,7.0,172.537384033203,0.0,0.0,0.241906017065048,8.88825702667236,0.095844991505146,0.0240562614053488,0.16666667163372,2.10257887840271,0.0,0.0,0.0354054644703865,0.191587507724762,16.0978755950928,0.215796753764153,0.0,0.568796634674072,3.89729380607605,45.7712707519531,0.0,2.00999999046326,0.0,17.7670211791992,3.0,0.0,11.6604595184326,4.0,6.0,169.043045043945,0.318831235170364,0.0,-0.13157656788826,11.0769233703613,0.153846153846154,5.02422142028809,0.441445916891098,0.0,0.0268169119954109,3.70370364189148,-0.652853071689606,9.3907413482666,0.0,0.283392518758774,-0.1391,15.9979238510132,0.0,0.27802911400795,0.832453846931458
InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,4.0,10.0,0.563810348510742,0.0,0.643283069133759,9.09090909090909,0.524153172969818,-0.377999991178513,3.7814040184021,0.0833333358168602,15.6548633575439,3.1640625,11.9989995956421,0.0388715714216232,68.54,0.736385822296143,0.125,2.21453287197232,1.71957874298096,5.0,149.390716552734,0.0,0.288675129413605,0.241771131753922,11.1936283111572,0.0819618701934814,0.0277777779847383,0.436886727809906,1.0,0.0,1.41421353816986,0.0518641658127308,0.256616741418839,19.036678314209,0.373073130846024,0.0,0.517147123813629,6.84830188751221,43.7088394165039,0.0,1.78999996185303,0.0,20.670093536377,3.0,0.0,15.1608924865723,3.0,6.0,252.205001831055,0.169199109077454,0.0,-0.0841917917132378,9.09090900421143,0.0909090909090909,3.1640625,0.436189651489258,0.0,0.00722408667206764,2.21453285217285,-0.405509054660797,4.29827976226807,0.0,0.322031021118164,1.7232,31.9748306274414,0.0,0.629570722579956,0.570842087268829
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,9.0,15.0,0.504659473896027,0.0,1.68752896785736,11.484375,0.428951412439346,1.54799997806549,2.14255714416504,0.185395404696465,12.55006980896,5.915,11.8500003814697,0.0338557995855808,41.46,0.981256067752838,0.19001992046833,3.5,0.61237245798111,12.0,232.720993041992,0.0,0.0,0.30444672703743,9.02811431884766,0.0541460253298283,0.0598527938127518,0.0,0.965489387512207,0.0,0.0,0.0423489958047867,0.157541796565056,16.4944458007812,0.167931318283081,0.0,0.55060476064682,3.40496802330017,4.37821006774902,0.0,2.45000004768372,1.0,19.6612949371338,3.0,0.0,14.1627397537231,2.0,12.0,461.013916015625,0.073395237326622,0.0,-0.00834529846906662,11.484375,0.1875,5.91499996185303,0.495340555906296,0.0,-0.00537424627691507,3.5,-0.4210304915905,10.1704950332642,0.0,0.107915632426739,3.8281,15.9949188232422,0.0,0.241202265024185,0.620041191577911
InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,0.0,3.0,0.725425958633423,0.096225045621395,1.23774707317352,12.0714285714286,1.06521427631378,0.00999999977648258,5.20361995697021,0.207336157560349,21.9761047363281,5.18559556786704,11.9989995956421,0.0461593233048916,83.08,0.821839511394501,0.332864671945572,2.5344,0.95430064201355,0.0,115.511085510254,0.0527046285569668,0.0,0.236307725310326,10.0260066986084,0.234746664762497,0.102627165615559,0.298720806837082,2.38110160827637,1.0,3.22147059440613,0.119389027357101,0.14925642311573,17.3488788604736,0.28611695766449,0.0,0.437990427017212,3.43913173675537,189.669799804688,1.0,1.46000003814697,2.0,24.1250953674316,6.0,2.0,23.8999347686768,7.0,5.0,345.741302490234,0.391011476516724,0.0,-0.272973328828812,12.0714282989502,0.214285714285714,5.18559551239014,0.274574011564255,2.49804949760437,-0.01543696410954,2.53439998626709,-0.403183996677399,1.31037068367004,1.0,0.174828320741653,0.4721,16.0168743133545,2.0,0.504850447177887,1.88888919353485
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.354497075080872,0.0,0.0,4.0,0.100549526512623,2.41599988937378,0.0,0.0,6.95282793045044,3.0,11.9989070892334,0.0166717935353518,0.0,1.0,0.0,4.0,0.0,0.0,162.364181518555,0.0,0.0,0.5,8.54524803161621,0.153468176722527,0.0,0.0,0.0,0.0,0.0,0.0,0.168603703379631,90.5161819458008,0.302652031183243,0.0,0.799133241176605,6.54528713226318,-73.1970825195312,2.0,1.46000003814697,0.0,44.2580909729004,0.0,0.0,0.0,0.0,0.0,251.531295776367,0.0663592517375946,0.0,-0.0165898129343987,4.0,0.333333333333333,3.0,0.645502924919128,0.0,0.0165898129343987,4.0,-0.183090403676033,0.0,0.0,0.0982715487480164,1.7762,78.91943359375,0.0,0.0,0.400547921657562
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,0.0,0.345881730318069,0.0,0.0,6.0,0.175951480865479,2.37899994850159,0.0,0.0,6.72603511810303,3.2,11.9986352920532,0.018677981570363,0.0,1.0,0.0,3.0,0.288675129413605,0.0,183.904647827148,0.0,0.0,0.336679548025131,9.03900241851807,0.208780407905579,0.0,0.0,0.0,1.0,0.0,0.0,0.192337721586227,29.1382598876953,0.270075559616089,0.0,0.292324870824814,5.65861177444458,-86.6603775024414,2.0,1.46000003814697,0.0,23.3289813995361,0.0,0.0,8.71275329589844,0.0,0.0,281.14892578125,0.149364098906517,0.0,-0.0248940158635378,6.0,0.4,3.20000004768372,0.654118299484253,0.0,-3.46944695195361e-18,3.0,-0.332752704620361,2.0,0.0,0.114917285740376,2.0714,34.9710578918457,1.0,0.327326834201813,0.718906223773956
InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,5.0,7.0,0.677749991416931,0.0,0.877930760383606,7.63888888888889,0.648616015911102,0.903999984264374,0.786566078662872,0.185395404696465,14.7640695571899,3.6,11.9967565536499,0.0429848209023476,21.76,0.874499797821045,0.19001992046833,1.97530864197531,0.40824830532074,6.0,123.36336517334,0.0,0.0,0.386612564325333,7.82463312149048,0.0362257175147533,0.0561312772333622,0.0,0.333333343267441,1.0,0.0,0.0408723466098309,0.109954178333282,12.5489377975464,0.146980568766594,2.0,0.420807272195816,4.68258380889893,136.092102050781,2.0,2.23000001907349,0.0,11.7707452774048,2.0,0.0,7.66418409347534,2.0,6.0,334.774993896484,0.332309752702713,0.0,-0.144942864775658,7.63888883590698,0.25,3.59999990463257,0.322249978780746,0.0,0.081031359732151,2.5,-0.308397650718689,5.79553556442261,1.0,0.10557546466589,1.4642,15.9977855682373,1.0,0.185892507433891,0.352565735578537
InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,1.0,7.0,0.639283180236816,0.0,1.09929239749908,9.09090909090909,0.639172434806824,0.88400000333786,2.10376572608948,0.0680413842201233,15.8520698547363,4.13265306122449,11.9984836578369,0.0413937643170357,84.81,0.814275979995728,0.184195280075073,2.84444444444444,0.78147441148758,2.0,136.961730957031,0.0,0.0,0.344647526741028,9.25635623931885,0.0482924170792103,0.0144337564706802,0.0,1.5,2.0,0.711378633975983,0.0360260978341103,0.219496220350266,18.6221981048584,0.263509333133698,0.0,0.328689247369766,5.03663396835327,105.769760131836,2.0,1.78999996185303,0.0,16.5023097991943,4.0,0.0,17.113899230957,4.0,6.0,309.175048828125,0.214425042271614,0.0,-0.158298835158348,9.09090900421143,0.181818181818182,4.13265323638916,0.360716819763184,0.0,-0.0777667835354805,2.84444451332092,-0.360654324293137,4.24583578109741,1.0,0.224180117249489,1.4234,31.972677230835,0.0,0.283186197280884,0.42350560426712
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,3.0,8.0,0.778760969638824,0.0,0.830066502094269,8.1,0.670717597007751,0.955999970436096,2.06838130950928,0.0680413842201233,13.2812767028809,3.40828402366864,11.9934787750244,0.0458852164447308,35.25,0.906216084957123,0.184195280075073,1.99111111111111,0.6910440325737,5.0,78.7721862792969,0.0,0.0,0.402958989143372,8.20251178741455,0.0196996238082647,0.0240562614053488,0.117851130664349,1.65096366405487,0.0,2.24957680702209,0.0477660782635212,0.144185394048691,11.1344566345215,0.288068681955338,1.0,0.424137830734253,4.83613586425781,198.505798339844,0.0,2.11999988555908,0.0,13.5500202178955,2.0,0.0,7.83064794540405,2.0,6.0,322.658386230469,0.1712396889925,0.0,-0.0904800891876221,8.10000038146973,0.1,3.40828394889832,0.221239015460014,0.0,0.0512384288012981,1.99111115932465,-0.190544858574867,5.85380077362061,0.0,0.0929321274161339,1.5858,15.9949169158936,0.0,0.308925569057465,0.162606492638588
InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.0,9.0,0.541976451873779,0.0,0.396574229001999,12.0,0.509540617465973,1.25399994850159,1.83604872226715,0.0,12.0528631210327,6.50887573964497,11.9989995956421,0.0327770449221134,114.37,0.92984277009964,0.0,5.32544378698225,0.810617208480835,0.0,171.322387695312,0.0,0.0,0.293269574642181,7.97563409805298,0.132618546485901,0.0,0.117851130664349,0.0,1.0,0.25,0.0,0.206829950213432,16.123348236084,0.213113054633141,0.0,0.410445302724838,3.21959161758423,31.4023284912109,2.0,1.01999998092651,1.0,16.4330615997314,7.0,1.0,17.6776180267334,5.0,0.0,347.804992675781,0.153768226504326,0.0,-0.0882842466235161,12.0,0.545454545454545,6.50887584686279,0.458023548126221,2.37841415405273,-0.135909050703049,5.32544374465942,-0.430612087249756,0.81649661064148,0.0,0.237175405025482,0.6191,16.0169334411621,0.0,0.163880184292793,1.00719952583313
InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.0,6.0,0.686997354030609,0.0,0.0,9.0,0.637740612030029,0.632000029087067,0.804737865924835,0.0,11.4568634033203,4.83950617283951,11.9964609146118,0.0560246594250202,76.75,0.752374649047852,0.0,3.55555555555556,0.5,0.0,109.962379455566,0.0,0.0,0.360305935144424,7.39013242721558,0.126324504613876,0.0,0.16666667163372,0.0,1.0,0.25,0.0,0.251407712697983,11.6289024353027,0.214776545763016,0.0,0.307953953742981,3.29502773284912,131.389755249023,2.0,1.35000002384186,1.0,11.4082860946655,5.0,1.0,9.32448959350586,5.0,0.0,264.320129394531,0.157817736268044,0.0,-0.112797528505325,9.0,0.5,4.83950614929199,0.313002675771713,1.0,-0.083023726940155,3.55555558204651,-0.290560841560364,0.81649661064148,0.0,0.253977745771408,0.8726,15.9982604980469,0.0,0.120710678398609,0.784934878349304
InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,5.0,10.0,0.740988075733185,0.078567422926426,1.43420565128326,10.5155555555556,0.718585968017578,0.361000001430511,5.36087369918823,0.383125245571136,18.9028987884521,4.24489795918367,11.9934062957764,0.0347760356962681,26.93,0.894158720970154,0.494860619306564,2.02040816326531,0.941632390022278,6.0,110.725326538086,0.040824830532074,0.0,0.287227511405945,9.92282199859619,0.142490550875664,0.150803759694099,0.334355771541595,1.31037068367004,2.0,2.44948983192444,0.161230936646461,0.229376956820488,15.4944448471069,0.17278166115284,0.0,0.495665013790131,4.99629163742065,206.040542602539,1.0,2.33999991416931,0.0,22.0485763549805,1.0,2.0,17.8269233703613,3.0,11.0,382.244964599609,0.227519884705544,0.0,-0.0806781351566315,10.5155553817749,0.0666666666666667,4.24489784240723,0.259011954069138,0.0,0.0758760347962379,2.02040815353394,-0.251181304454803,6.64172744750977,1.0,0.222497880458832,1.4844,15.9949188232422,1.0,0.48712956905365,1.39955365657806
InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,3.0,9.0,0.636056423187256,0.0,2.96308016777039,20.3136,1.48681747913361,0.679000020027161,5.8220682144165,0.136082768440247,31.8037605285645,10.2222222222222,11.8900003433228,0.042335394769907,119.16,0.840823590755463,0.348461717367172,6.68244575936884,1.58041763305664,4.0,258.122039794922,0.0,0.0,0.168481737375259,11.7244691848755,0.0873811915516853,0.0535190440714359,0.232307806611061,6.06963872909546,1.0,3.82938742637634,0.141539007425308,0.0937473028898239,40.8293952941895,0.38298225402832,0.0,0.495176643133163,3.98049855232239,192.992385864258,4.0,2.33999991416931,2.0,47.460319519043,6.0,0.0,48.7376441955566,6.0,12.0,596.342712402344,0.514551281929016,0.0,-0.298069924116135,20.3136005401611,0.24,10.222222328186,0.363943547010422,0.0,-0.0740996673703194,6.68244552612305,-0.85073834657669,11.4985065460205,1.0,0.145626917481422,2.9532,34.9688529968262,2.0,0.89188665151596,1.55893349647522
InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,9.0,19.0,0.610441565513611,0.0,2.88429403305054,13.9591836734694,0.753724157810211,2.65599989891052,5.22519826889038,0.240950956940651,14.7364835739136,6.63520408163265,11.8500003814697,0.0532735139131546,41.46,0.832253992557526,0.352613568305969,3.36596055514974,0.878658592700958,14.0,215.314193725586,0.0,0.0,0.232068702578545,10.3322916030884,0.14662978053093,0.080686129629612,0.219821989536285,4.50879764556885,0.0,0.0,0.0878422856330872,0.166679427027702,20.4944458007812,0.229034304618835,0.0,0.384267508983612,5.22161436080933,122.085075378418,0.0,2.89000010490417,1.0,30.7133178710938,3.0,0.0,24.7133178710938,3.0,12.0,459.997985839844,0.189789593219757,0.0,-0.0334065705537796,13.9591836929321,0.0952380952380952,6.63520431518555,0.389558434486389,0.0,0.0234450977295637,3.36596059799194,-0.480995416641235,16.1034393310547,0.0,0.205900654196739,3.0987,15.9949197769165,0.0,0.353662729263306,1.78918623924255
InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,5.0,6.0,0.678093731403351,0.0,0.451184451580048,7.11111111111111,0.502054810523987,1.11899995803833,1.04044008255005,0.102062076330185,10.9320697784424,3.2396694214876,11.8500003814697,0.0429993942379951,20.23,0.86416745185852,0.0589255653321743,2.0,0.5,5.0,115.786415100098,0.0,0.0,0.524178326129913,8.36488056182861,0.0893566161394119,0.0320750139653683,0.16666667163372,1.0,1.0,1.41421353816986,0.0185185186564922,0.284417122602463,9.77446937561035,0.225556805729866,0.0,0.421280324459076,4.90233945846558,128.11701965332,0.0,2.23000001907349,0.0,9.66418361663818,1.0,0.0,5.66418409347534,1.0,6.0,310.832244873047,0.0800809487700462,0.0,-0.0296673346310854,7.11111116409302,0.111111111111111,3.23966932296753,0.321906268596649,0.0,0.000553774007130414,2.0,-0.238336652517319,4.74510288238525,0.0,0.0912720337510109,1.7399,15.9949169158936,1.0,0.225324496626854,0.590137004852295
InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,1.0,11.0,0.675787925720215,0.29264360666275,6.33019351959229,15.2702331961591,1.29254829883575,0.456000000238419,13.8004693984985,0.661460280418396,24.8848972320557,5.5,11.8999996185303,0.0377877652645111,74.97,0.732807219028473,1.16455733776093,2.08284023668639,1.71298611164093,6.0,181.857192993164,0.162714943289757,0.0,0.182227268815041,11.0983476638794,0.073510654270649,0.263788491487503,0.563091933727264,21.3672943115234,2.0,2.4911732673645,0.357752442359924,0.145022705197334,27.6468143463135,0.324676096439362,4.0,0.379209518432617,4.87101793289185,197.206100463867,2.0,2.67000007629395,0.0,50.6418380737305,5.0,0.0,53.1858177185059,6.0,11.0,411.046569824219,0.814444422721863,1.44741547107697,-0.39625871181488,15.2702331542969,0.037037037037037,5.5,0.324212074279785,0.0,-0.382040768861771,2.08284020423889,-0.620105445384979,16.7302055358887,3.0,0.277479946613312,2.2765,15.9999399185181,4.0,0.797630667686462,0.989218771457672
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.192212015390396,0.0,0.0,4.0,0.0652501136064529,2.41199994087219,0.0,0.0,3.22320699691772,1.33333333333333,11.9998188018799,0.0297142062336206,0.0,0.924281597137451,0.0,0.0,0.577350258827209,0.0,234.852874755859,0.0,0.0,0.36738058924675,9.64176177978516,0.225765258073807,0.0,0.0,0.0,0.0,0.0,0.0,0.710292398929596,62.6835975646973,0.381421357393265,0.0,0.400000005960464,6.52099990844727,-178.969955444336,0.0,1.24000000953674,0.0,0.0,0.0,0.0,0.0,0.0,0.0,268.721710205078,0.129209727048874,0.0,-0.09635528922081,4.0,0.0,1.33333337306976,0.807787954807281,0.0,0.0,,-0.274219363927841,0.0,0.0,0.27433830499649,2.1425,78.9185180664062,1.0,1.4578629732132,0.479520052671432
InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,2.0,8.0,,0.117851130664349,2.23499155044556,12.4567474048443,,1.74699997901917,4.55300283432007,0.20412415266037,13.8976564407349,5.10416666666667,11.9989995956421,,151.13,,0.446958005428314,3.02972651605232,1.41068363189697,0.0,,0.0340206921100616,0.0,,9.48600769042969,,0.0528985671699047,0.25,3.95055055618286,3.0,0.0,0.0679118558764458,,20.4833354949951,,0.0,,3.398029088974,,0.0,1.24000000953674,0.0,26.1480922698975,5.0,0.0,23.4019985198975,4.0,11.0,,0.464304894208908,0.666666686534882,-0.300445646047592,12.4567470550537,0.117647058823529,5.10416650772095,,0.536342144012451,0.115901544690132,3.02972650527954,,3.99735641479492,2.0,0.277953714132309,0.3882,16.0169353485107,1.0,0.355182588100433,
InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.0,4.0,0.798971474170685,0.0,0.0,7.0,0.696547627449036,-0.214000001549721,0.0,0.0,22.1088638305664,2.34375,11.9965486526489,0.0387959443032742,45.34,0.793067157268524,0.0,2.66666666666667,1.20710682868958,0.0,67.5233917236328,0.0,0.25,0.354584604501724,5.07700490951538,0.0919179171323776,0.0,0.0,0.0,0.0,0.0,0.0,0.359123289585114,14.9738206863403,0.417227268218994,2.0,0.496421247720718,2.7684953212738,200.842758178711,0.0,1.35000002384186,0.0,7.32836771011353,3.0,0.0,1.0,3.0,0.0,266.382965087891,0.423558920621872,1.0,-0.336556941270828,7.0,0.333333333333333,2.34375,0.201028555631638,0.0,-0.152551680803299,2.66666674613953,-0.175257787108421,0.0,0.0,0.313103824853897,1.1021,30.973762512207,0.0,0.381244421005249,0.541653692722321
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.188949048519135,0.0,0.0,4.0,0.0680958852171898,2.07399988174438,0.0,0.0,2.35320711135864,1.33333333333333,11.9994735717773,0.0306878555566072,0.0,0.927456796169281,0.0,0.0,0.577350258827209,0.0,231.355255126953,0.0,0.0,0.333333343267441,8.48476219177246,0.217433214187622,0.0,0.0,0.0,0.0,0.0,0.0,0.712559044361115,27.1382598876953,0.39127242565155,0.0,0.399982690811157,5.93843698501587,-177.456848144531,0.0,1.24000000953674,0.0,0.0,0.0,0.0,0.0,0.0,0.0,264.560455322266,0.146240457892418,0.0,-0.109680347144604,4.0,0.0,1.33333337306976,0.811050951480865,0.0,0.0,,-0.292296975851059,0.0,0.0,0.286561369895935,1.9864,34.9710578918457,1.0,0.841697573661804,0.450002431869507
InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.0,3.0,0.836554646492004,0.0,0.738626778125763,14.0,0.647273242473602,4.48899984359741,0.246399641036987,0.0,27.8549671173096,11.0769230769231,11.9989995956421,0.0238852445036173,32.67,1.0,0.0,11.0,0.288675129413605,0.0,89.8982467651367,0.0,0.0,0.214513570070267,7.55788135528564,0.0688441917300224,0.0,0.0,0.0,8.0,0.0,0.0,0.0580920092761517,15.4944448471069,0.223626285791397,0.0,0.443761259317398,3.14517140388489,370.223724365234,9.0,2.33999991416931,1.0,12.9965543746948,3.0,1.0,10.6644620895386,3.0,0.0,550.020202636719,0.0618683211505413,0.0,-0.0366798937320709,14.0,0.769230769230769,11.0769233703613,0.163445338606834,1.0,-0.0256960652768612,11.0,-0.126463711261749,0.0,0.0,0.173591181635857,3.7403,16.0168190002441,0.0,0.141421362757683,0.938256084918976
InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,0.0,10.0,0.690465748310089,0.206930264830589,5.94660329818726,17.4156378600823,1.86501002311707,-0.252000004053116,18.1537322998047,1.08718776702881,27.405725479126,5.75,11.9943437576294,0.0564902536571026,142.55,0.636895716190338,2.27339005470276,2.07428571428571,2.37026929855347,4.0,175.818710327148,0.143905058503151,0.0680413842201233,0.133460089564323,12.0779237747192,0.155149415135384,0.58327841758728,0.983764111995697,16.2191200256348,3.0,5.13514757156372,0.980404198169708,0.101959869265556,29.3122978210449,0.297592878341675,2.0,0.40114814043045,4.43083429336548,216.373138427734,2.0,2.11999988555908,0.0,57.165340423584,8.0,1.0,56.5798225402832,8.0,0.0,361.763488769531,0.850003778934479,1.31556057929993,-0.452351659536362,17.4156379699707,0.148148148148148,5.75,0.309534221887589,0.333333343267441,0.0280036497861147,2.19809699058533,-0.836079716682434,6.89236164093018,3.0,0.275514304637909,-0.7562,15.9989433288574,3.0,1.10323464870453,2.1076123714447
InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,3.0,0.708892464637756,0.0,0.348461717367172,6.125,0.31894588470459,0.714999973773956,0.492799282073975,0.102062076330185,12.6436557769775,3.11111111111111,11.8999996185303,0.0275014545768499,57.97,1.0,0.0721687823534012,1.8,0.20412415266037,0.0,94.5033721923828,0.0,0.0,0.358532518148422,8.45062732696533,0.131701216101646,0.136930644512177,0.0,0.0,0.0,0.0,0.0612372420728207,0.101787149906158,15.6221981048584,0.400857597589493,0.0,0.421312183141708,3.32324814796448,135.627166748047,4.0,1.46000003814697,1.0,10.1100187301636,4.0,1.0,5.77764797210693,4.0,0.0,324.633911132812,0.0928518250584602,0.0,-0.0431623421609402,6.125,0.125,3.11111116409302,0.291107505559921,1.0,0.0120705673471093,1.79999995231628,-0.130975499749184,0.0,1.0,0.121190242469311,0.6545,31.9720706939697,0.0,0.100000001490116,0.607934594154358
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,0.0,0.182379886507988,0.0,0.829344630241394,10.0833333333333,0.180987775325775,3.83400011062622,7.01965713500977,0.0370370373129845,9.07924175262451,3.39506172839506,11.9985628128052,0.0105708846822381,0.0,1.0,0.222222223877907,1.5625,1.15470051765442,0.0,306.250823974609,0.0,0.0,0.16666667163372,11.6940746307373,0.173174008727074,0.0370370373129845,0.666666686534882,9.1254653930664,6.0,0.0,0.251976311206818,0.108260042965412,58.2765197753906,0.396150320768356,0.0,0.464689671993256,7.54407739639282,-237.937942504883,0.0,1.46000003814697,0.0,90.6973724365234,0.0,0.0,69.986946105957,0.0,0.0,374.563720703125,0.298728197813034,0.0,3.46944695195361e-18,10.0833330154419,0.0,3.3950617313385,0.817620098590851,0.0,-0.0746820494532585,1.5625,-0.811379194259644,0.0,0.0,0.146525427699089,3.6444,34.9739570617676,6.0,1.30930733680725,0.903157353401184
InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,10.0,58.0,0.477925360202789,0.0,11.3822622299194,49.4343195266272,2.74183225631714,-2.9300000667572,32.5541152954102,0.33791571855545,62.2617950439453,19.076893502499,11.9961042404175,0.0551328025758266,415.74,0.726234495639801,0.897162735462189,11.0048209366391,8.67250442504883,26.0,699.89697265625,0.0,1.15470051765442,0.0604786351323128,12.9455842971802,0.0119312033057213,0.125863581895828,2.47303819656372,0.0,0.0,5.05966854095459,0.273863315582275,0.0517889857292175,99.0624465942383,0.0648581758141518,2.0,0.440437465906143,5.21805763244629,-59.1868362426758,0.0,2.33999991416931,2.0,148.746276855469,18.0,0.0,164.513732910156,22.0,24.0,973.595153808594,1.54294872283936,2.41305565834045,-0.630253970623016,49.4343185424805,0.169230769230769,19.0768928527832,0.522074639797211,0.0,-0.122197970747948,11.0048208236694,-2.99511432647705,37.7282447814941,0.0,0.30017551779747,5.7676,31.9750823974609,0.0,2.8212103843689,0.891290247440338
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,0.0,0.842260479927063,0.144337564706802,0.0,4.16666666666667,0.536918759346008,-0.174999997019768,0.0,0.144337564706802,12.2520704269409,1.63265306122449,11.9946517944336,0.0442416183650494,28.68,0.923076331615448,0.0,0.979591836734694,0.288675129413605,0.0,48.799243927002,0.0721687823534012,0.0,0.471505552530289,7.11350584030151,0.191219091415405,0.0721687823534012,0.0,0.0,0.0,1.0,0.0,0.193905726075172,6.71997594833374,0.244505882263184,0.0,0.612549304962158,5.49149465560913,211.767456054688,2.0,1.67999994754791,0.0,2.0,1.0,0.0,0.0,1.0,5.0,285.568389892578,0.126900359988213,0.0,-0.0846203714609146,4.16666650772095,0.0,1.63265311717987,0.157739534974098,0.0,0.00833440199494362,0.979591846466064,-0.100554779171944,1.0,1.0,0.0551623143255711,0.7181,14.0082683563232,1.0,0.144337564706802,0.806867122650146
InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.0,3.0,0.820200264453888,0.0,0.0,7.0,0.32336100935936,0.570999979972839,0.0,0.0,12.55006980896,4.16666666666667,11.9989995956421,0.0250382646918297,32.67,1.0,0.0,2.66666666666667,0.20412415266037,0.0,59.8044853210449,0.0,0.0,0.414612054824829,6.89650535583496,0.135566502809525,0.0,0.0,0.0,0.0,0.0,0.0,0.113325379788876,8.49444484710693,0.227512463927269,0.0,0.295425087213516,3.14579558372498,213.008239746094,2.0,1.57000005245209,1.0,6.99655437469482,3.0,1.0,3.66418385505676,3.0,0.0,332.617218017578,0.0585289783775806,0.0,-0.0320381671190262,7.0,0.5,4.16666650772095,0.179799735546112,1.0,-0.0203725434839725,2.66666674613953,-0.0708853974938393,0.0,0.0,0.173698246479034,1.0096,16.0168151855469,0.0,0.100000001490116,0.700938642024994
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,2.0,0.041283905506134,0.0,0.0,6.0,0.0174842234700918,3.02600002288818,0.0,0.0,1.67999994754791,2.22222222222222,11.998706817627,0.00874211173504591,0.0,0.958716094493866,0.0,3.0,0.666666686534882,0.0,258.532135009766,0.0,0.0,0.25,9.79723739624023,1.52579782142226e-10,0.0,0.333333343267441,1.0,0.0,0.0,0.0,0.5,36.8510131835938,0.431940317153931,0.0,0.666666686534882,6.75458335876465,-247.399307250977,0.0,1.24000000953674,0.0,34.8510131835938,0.0,0.0,0.0,0.0,0.0,258.532135009766,0.134521722793579,0.0,-0.0448405742645264,6.0,0.0,2.22222232818604,0.958716094493866,0.0,0.0448405742645264,3.0,-0.406027644872665,0.0,0.0,0.246189966797829,3.0682,34.9720077514648,0.0,0.642857134342194,4.73488248609044e-10
InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,16.0,51.0,0.483873665332794,0.0,10.1518077850342,43.575409365125,1.88281011581421,1.63100004196167,22.8998527526855,0.413860529661179,57.0782089233398,18.092665067542,11.8500003814697,0.0305867623537779,249.09,0.888548493385315,0.846838653087616,10.9936224489796,6.67361116409302,27.0,616.347045898438,0.0,0.78147441148758,0.0736392587423325,13.3356523513794,0.0607632584869862,0.145334750413895,1.69048857688904,17.0322761535645,0.0,5.8851318359375,0.269423484802246,0.0776234716176987,81.5679016113281,0.122451536357403,1.0,0.489900588989258,5.56814384460449,-38.5154495239258,0.0,3.66000008583069,3.0,120.709259033203,12.0,0.0,123.27668762207,14.0,30.0,1061.08557128906,0.904663622379303,0.708947658538818,-0.420519858598709,43.5754089355469,0.169491525423729,18.0926647186279,0.516126334667206,0.0,0.0667069405317307,10.9936227798462,-2.00830912590027,40.2944183349609,0.0,0.302706837654114,9.9246,31.9740791320801,0.0,2.44233775138855,3.58880996704102
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0,3.0,0.819517254829407,0.0,1.33633148670197,10.0833333333333,1.04489994049072,1.24000000953674,2.43677186965942,0.0680413842201233,22.0108985900879,4.296875,11.9967775344849,0.035785648971796,44.76,0.827934861183167,0.184195280075073,3.515625,1.18972265720367,0.0,78.2185211181641,0.0,0.0,0.273766398429871,7.69288969039917,0.108491227030754,0.0226804614067078,0.0,2.38110160827637,2.0,4.44007921218872,0.0546201802790165,0.204412758350372,15.0978765487671,0.293334871530533,3.0,0.421088218688965,3.8557140827179,276.948059082031,1.0,1.89999997615814,0.0,14.9925518035889,4.0,0.0,15.2093982696533,4.0,0.0,358.814605712891,0.582213878631592,0.825481832027435,-0.398548871278763,10.0833330154419,0.166666666666667,4.296875,0.180482730269432,0.0,-0.252439826726913,3.515625,-0.230118870735168,2.30940103530884,1.0,0.260687798261642,1.047,15.9989643096924,3.0,0.414266437292099,0.932610154151917
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,3.0,7.0,0.776075601577759,0.0,0.504473328590393,7.11111111111111,0.480879694223404,1.10800004005432,2.07593297958374,0.0680413842201233,11.3652772903442,2.72222222222222,11.8500003814697,0.0414706207811832,26.02,0.946421086788177,0.20412415266037,1.70414201183432,0.760079681873322,4.0,76.6861114501953,0.0,0.0,0.487739443778992,8.31507873535156,0.0224283691495657,0.0240562614053488,0.16666667163372,1.65096366405487,0.0,2.80396580696106,0.0620014108717442,0.200294524431229,9.35998821258545,0.291220605373383,0.0,0.458141148090363,5.87873315811157,189.092071533203,0.0,2.23000001907349,0.0,10.498556137085,1.0,0.0,4.33237028121948,1.0,6.0,324.115417480469,0.0171017944812775,0.0,-0.00756432581692934,7.11111116409302,0.0,2.72222232818604,0.223924398422241,0.0,0.00116423820145428,1.70414197444916,-0.138750270009041,5.85380077362061,0.0,0.139932289719582,1.8856,14.0030784606934,0.0,0.394337564706802,0.16421914100647
InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.0,3.0,0.689757883548737,0.0,0.402368932962418,11.0,1.00992071628571,-2.36500000953674,1.17466759681702,0.0,14.7364835739136,6.69421487603306,11.9989995956421,0.0618490688502789,93.36,0.641811430454254,0.0,5.28925619834711,0.492799282073975,0.0,115.4365234375,0.0,0.0,0.269324749708176,7.5049524307251,0.162690117955208,0.0,0.0,0.0,1.0,0.0,0.0,0.143624931573868,14.8178520202637,0.230035796761513,0.0,0.437303990125656,3.29998850822449,141.212265014648,4.0,1.35000002384186,1.0,14.3762331008911,6.0,1.0,13.1549510955811,6.0,0.0,238.80859375,0.345785915851593,0.0,-0.0820218622684479,11.0,0.6,6.69421482086182,0.310242086648941,1.0,0.080247737467289,5.28925609588623,-0.454246193170547,2.14913988113403,0.0,0.173885747790337,-1.6847,16.016996383667,1.0,0.229099437594414,1.07263445854187
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,0.0,0.483425140380859,0.0,0.0,5.0,0.300842374563217,0.833999991416931,0.0,0.0,7.12882804870605,4.0,11.998706817627,0.051033116877079,9.23,0.925621569156647,0.0,4.0,0.0,0.0,165.551956176758,0.0,0.0,0.542313277721405,6.16513395309448,0.145255610346794,0.0,0.0,0.0,0.0,0.0,0.0,0.240013495087624,21.1999759674072,0.216235861182213,1.0,0.498882681131363,4.77278184890747,-10.6238269805908,2.0,1.35000002384186,0.0,5.90347480773926,1.0,0.0,8.71275329589844,1.0,0.0,296.643280029297,0.28129854798317,0.0,-0.241093024611473,5.0,0.5,4.0,0.516574859619141,0.0,-0.0687064453959465,4.0,-0.321471929550171,0.0,0.0,0.186238631606102,1.3956,34.9701538085938,0.0,0.0,0.451100260019302
InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,6.0,0.707435607910156,0.0,0.284517794847488,11.0,0.880576372146606,-0.633000016212463,1.38388347625732,0.0,14.9632768630981,6.69421487603306,11.9989995956421,0.0445025973021984,85.49,0.755223333835602,0.0,4.44444444444444,0.402368932962418,0.0,113.522079467773,0.0,0.0,0.31678780913353,7.66494607925415,0.1286551207304,0.0,0.117851130664349,0.0,0.0,0.333333343267441,0.0,0.1898432970047,14.4033708572388,0.164163246750832,0.0,0.407361775636673,3.34048342704773,160.980072021484,3.0,1.35000002384186,2.0,15.2938442230225,6.0,1.0,14.708324432373,6.0,0.0,293.044952392578,0.305188626050949,0.0,-0.188027054071426,11.0,0.5,6.69421482086182,0.292564392089844,1.41421353816986,-0.0670111775398254,4.44444465637207,-0.364167839288712,1.31037068367004,0.0,0.236371263861656,-0.104,16.0169315338135,0.0,0.115432038903236,1.03097522258759
InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,0.0,13.0,0.130679026246071,0.0,3.18065547943115,19.3263888888889,0.165135845541954,9.27099990844727,14.8875532150269,0.0740740746259689,14.8159999847412,7.08692476260044,11.9988374710083,0.0140357483178377,9.23,0.983695387840271,0.422748655080795,3.25443786982249,2.19666647911072,12.0,617.997619628906,0.0,0.0,0.239429712295532,14.6164236068726,0.115469813346863,0.03125,1.20315861701965,22.3797340393066,0.0,0.0,0.319626659154892,0.100675337016582,456.355377197266,0.144832104444504,1.0,0.428945958614349,9.58401584625244,-525.098266601562,0.0,1.57000005245209,0.0,537.89453125,1.0,0.0,493.314270019531,1.0,12.0,699.306030273438,0.318356186151505,0.0,-0.0405459180474281,19.3263893127441,0.0833333333333333,7.08692455291748,0.86932098865509,0.0,-0.0133869862183928,3.2544379234314,-1.09853935241699,0.0,0.0,0.155495092272758,11.1039,78.927360534668,0.0,2.55701327323914,1.47742342948914
InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.0,4.0,0.661851704120636,0.0,0.378354996442795,10.0,0.739502966403961,-1.74500000476837,0.246399641036987,0.0,13.5080699920654,7.11111111111111,11.9989995956421,0.0526438094675541,83.34,0.679809927940369,0.0,7.0,0.288675129413605,0.0,129.167449951172,0.0,0.0,0.353002548217773,6.88895463943481,0.0527053102850914,0.0,0.0,0.0,1.0,0.0,0.0,0.257008939981461,13.0433835983276,0.0969897583127022,0.0,0.611936092376709,2.96630382537842,123.649726867676,4.0,1.46000003814697,1.0,10.3244895935059,4.0,0.0,7.57763814926147,4.0,0.0,259.676940917969,0.35296893119812,0.0,-0.100357033312321,10.0,0.666666666666667,7.11111116409302,0.338148295879364,0.0,0.0137762976810336,7.0,-0.377821326255798,1.59054148197174,0.0,0.287198930978775,-1.7748,16.0169315338135,0.0,0.0645497217774391,0.462499707937241
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,7.0,0.525390565395355,0.0,0.40824830532074,11.0,0.661407470703125,1.20700001716614,1.3216780424118,0.0,22.6784496307373,4.79289940828402,11.9985990524292,0.0416450649499893,54.57,0.85029000043869,0.0,4.44444444444444,1.33502495288849,0.0,210.085037231445,0.0,0.176776692271233,0.227560520172119,8.39773941040039,0.0778584852814674,0.0,0.0,0.0,0.0,0.400000005960464,0.0,0.363705605268478,35.1737976074219,0.34768483042717,3.0,0.477007985115051,3.13474416732788,22.4781932830811,0.0,1.12999999523163,0.0,22.4316387176514,4.0,0.0,22.2203903198242,4.0,0.0,376.37939453125,0.62253075838089,1.5,-0.606948912143707,11.0,0.4,4.79289960861206,0.474609404802322,0.0,-0.253500878810883,4.44444465637207,-0.597479701042175,1.0,0.0,0.457887351512909,2.6804,34.970157623291,0.0,0.553819298744202,0.675791501998901
InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.0,3.0,0.74211174249649,0.0,0.0,7.0,0.510605216026306,-0.984000027179718,0.20412415266037,0.0,10.3636560440063,4.16666666666667,11.9989995956421,0.0487719029188156,52.9,0.830340147018433,0.0,3.84,0.288675129413605,0.0,72.4419403076172,0.0,0.0,0.573127329349518,6.38538599014282,0.164333686232567,0.0,0.0,0.0,0.0,0.0,0.0,0.304902225732803,9.26891422271729,0.249984562397003,0.0,0.610410094261169,3.01596093177795,136.020538330078,2.0,1.35000002384186,1.0,6.38383531570435,4.0,1.0,4.21764993667603,4.0,0.0,233.246215820312,0.158046767115593,0.0,-0.059879194945097,7.0,0.5,4.16666650772095,0.257888227701187,1.0,0.0271127112209797,3.83999991416931,-0.177438333630562,0.0,0.0,0.173584669828415,-0.4081,16.0168704986572,0.0,0.141421362757683,0.739146888256073
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,2.0,0.50596672296524,0.0,0.0,5.0,0.179353967308998,2.09899997711182,0.0,0.0,5.21282815933228,4.0,11.9986352920532,0.0292602945119143,0.0,1.0,0.0,4.0,0.0,1.0,187.053497314453,0.0,0.0,0.476484477519989,7.11486625671387,0.0819505006074905,0.0,0.0,0.0,0.0,0.0,0.0,0.231378927826881,20.4255065917969,0.220146894454956,0.0,0.434697031974792,5.25948715209961,4.51829767227173,1.0,1.57000005245209,0.0,5.90347480773926,0.0,0.0,8.71275329589844,0.0,0.0,378.625305175781,0.0772592276334763,0.0,-0.0332078598439693,5.0,0.25,4.0,0.49403327703476,0.0,-0.0365978591144085,4.0,-0.175123825669289,0.0,0.0,0.087548516690731,1.9777,34.9701538085938,0.0,0.0,0.279278516769409
InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,4.0,14.0,0.493730992078781,0.0,1.4365941286087,14.0625,0.730291426181793,1.22800004482269,3.64803600311279,0.0833333358168602,14.9608631134033,6.66666666666667,11.9962329864502,0.0349633805453777,66.43,0.691848635673523,0.107038088142872,4.42361111111111,1.20719146728516,8.0,243.85221862793,0.0,0.0,0.235716879367828,10.8838262557983,0.0654990673065186,0.0277777779847383,0.232307806611061,3.71151256561279,0.0,0.962657153606415,0.0252291187644005,0.192733287811279,62.3559684753418,0.161689773201942,1.0,0.452971279621124,4.26273488998413,-6.03912305831909,0.0,2.11999988555908,0.0,42.4919700622559,3.0,0.0,47.0218544006348,4.0,6.0,333.239501953125,0.501053929328918,0.381571412086487,-0.214857488870621,14.0625,0.25,6.66666650772095,0.506268978118896,0.0,0.0099865747615695,4.42361116409302,-0.748836755752563,10.4897899627686,0.0,0.304283171892166,0.906599999999999,78.9183349609375,0.0,0.538583755493164,0.794489204883575
InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.0,3.0,0.654850721359253,0.0,0.144337564706802,9.0,0.418708026409149,0.9549999833107,0.492799282073975,0.0,12.55006980896,6.125,11.9989995956421,0.0332502201199532,32.67,1.0,0.0,4.5,0.20412415266037,2.0,131.440124511719,0.0,0.0,0.243063971400261,7.69400882720947,0.0967525616288185,0.0,0.0,0.0,0.0,0.0,0.0,0.0909933969378471,10.4944448471069,0.207362040877342,0.0,0.30347952246666,3.34783816337585,117.940811157227,2.0,1.78999996185303,1.0,9.32892513275146,3.0,1.0,7.99655437469482,3.0,0.0,380.821044921875,0.0672189965844154,0.0,-0.0429956614971161,9.0,0.625,6.125,0.345149308443069,1.0,-0.0338809154927731,4.5,-0.220686614513397,0.0,0.0,0.174141317605972,1.3418,16.0168170928955,0.0,0.100000001490116,0.688351392745972
InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.0,3.0,0.740196526050568,0.0,0.0,8.0,0.534757733345032,-0.523999989032745,0.666666686534882,0.0,12.55006980896,3.9375,11.9989995956421,0.0341625288128853,52.9,0.862497866153717,0.0,5.0,0.696923434734344,0.0,84.5058288574219,0.0,0.0,0.541738331317902,6.88876247406006,0.156543299555779,0.0,0.0,0.0,1.0,1.15470051765442,0.0,0.290908664464951,10.2689142227173,0.27058333158493,0.0,0.685109078884125,3.09585380554199,156.256637573242,1.0,1.46000003814697,1.0,7.55002069473267,4.0,1.0,6.38383531570435,4.0,0.0,280.543212890625,0.148202463984489,0.0,-0.0514361634850502,8.0,0.428571428571429,3.9375,0.259803473949432,1.0,0.0180034972727299,5.0,-0.187695980072021,1.0,0.0,0.173602670431137,-0.0196,16.0168704986572,1.0,0.323995530605316,0.78641277551651
InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.0,8.0,0.566684365272522,0.0,0.830066502094269,8.1,0.556886374950409,-0.819000005722046,2.06838130950928,0.0680413842201233,9.36203479766846,3.40828402366864,11.9887866973877,0.0520445257425308,82.33,0.642997741699219,0.184195280075073,1.99111111111111,0.6910440325737,0.0,156.306793212891,0.0,0.0,0.353954076766968,7.13620710372925,0.0554235763847828,0.025000000372529,0.117851130664349,0.5,1.0,0.0,0.032566886395216,0.35262069106102,13.4033708572388,0.310276865959167,0.0,0.435466796159744,3.23154306411743,48.1091461181641,2.0,1.24000000953674,2.0,15.40456199646,6.0,1.0,10.4862394332886,6.0,0.0,231.943893432617,0.327274858951569,0.0,-0.223497062921524,8.10000038146973,0.1,3.40828394889832,0.433315604925156,1.41421353816986,-0.232845887541771,1.99111115932465,-0.425823569297791,2.14913988113403,1.0,0.413053452968597,-0.1765,16.0061435699463,0.0,0.182246178388596,0.279832601547241
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%29,4.0,10.0,0.567437410354614,0.0,1.00364136695862,11.0769230769231,0.571153581142426,0.754000008106232,2.31512570381165,0.0833333358168602,16.0432777404785,5.0242214532872,11.8500003814697,0.0312297139316797,32.34,0.891362071037292,0.142258897423744,3.7037037037037,1.0618349313736,6.0,193.974838256836,0.0,0.0,0.259276390075684,8.87401103973389,0.0412861555814743,0.0277777779847383,0.235702261328697,0.965489387512207,0.0,1.56827390193939,0.0453859269618988,0.276717275381088,22.2071990966797,0.151286214590073,0.0,0.568997502326965,4.76735353469849,60.4821624755859,0.0,2.00999999046326,0.0,20.730676651001,3.0,1.0,13.1144771575928,3.0,6.0,399.715118408203,0.261200189590454,0.0,-0.227284252643585,11.0769233703613,0.230769230769231,5.02422142028809,0.432562589645386,0.5,-0.0961920469999313,3.70370364189148,-0.435395479202271,6.29469060897827,0.0,0.278573483228683,2.4335,34.9688529968262,0.0,0.541565895080566,0.460579693317413
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InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.0,3.0,0.452297478914261,0.0,1.18459379673004,17.0,0.62352466583252,4.00699996948242,1.41644966602325,0.0,21.9544849395752,7.43801652892562,11.9974756240845,0.0155165260657668,32.67,1.0,0.0,12.25,3.32544445991516,0.0,259.124786376953,0.0,0.70710676908493,0.124020770192146,7.80551290512085,0.084478922188282,0.0,0.0,0.0,4.0,0.0,0.0,0.282481223344803,27.5067100524902,0.243281170725822,0.0,0.381637841463089,3.11112141609192,-45.1372909545898,6.0,1.35000002384186,1.0,20.8196353912354,3.0,1.0,19.8196353912354,3.0,0.0,473.112274169922,0.571073532104492,0.0,-0.34615957736969,17.0,0.5625,7.43801641464233,0.547702491283417,1.0,0.00148752145469189,12.25,-0.755047380924225,0.0,0.0,0.410350888967514,3.6548,19.0038166046143,0.0,0.457040697336197,0.805105745792389
InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,6.0,20.0,0.571051776409149,0.0,3.27899479866028,18.3402646502836,1.0636773109436,5.04400014877319,6.01738595962524,0.136082768440247,21.5064830780029,9.33333333333333,11.9961776733398,0.0537128821015358,77.32,0.634919822216034,0.271017521619797,4.75,1.0,10.0,264.017974853516,0.0,0.0,0.185992956161499,10.0957374572754,0.0389572829008102,0.0481125228106976,0.25,5.26933193206787,0.0,2.7623987197876,0.0652146935462952,0.181154012680054,25.8178520202637,0.190507590770721,2.0,0.612936019897461,3.39343595504761,87.4648818969727,0.0,2.55999994277954,2.0,37.7642250061035,6.0,0.0,35.9856605529785,6.0,12.0,390.793670654297,0.773589551448822,0.565685451030731,-0.5117227435112,18.3402652740479,0.217391304347826,9.33333301544189,0.428948193788528,0.0,0.190553590655327,4.75,-0.7989861369133,16.784143447876,0.0,0.338548570871353,3.3054,15.9992961883545,0.0,0.413617253303528,0.65385627746582
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InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,12.0,9.0,0.56880646944046,0.0680413842201233,5.15149354934692,17.4156378600823,1.0506933927536,1.61300003528595,13.1987810134888,0.492833852767944,18.178897857666,6.9575,11.8500003814697,0.0543951243162155,66.76,0.684494078159332,0.861536383628845,3.02140309155767,1.80543994903564,14.0,267.113525390625,0.0255155190825462,0.0680413842201233,0.195106759667397,13.1256303787231,0.146292224526405,0.148728296160698,0.611773610115051,6.37087631225586,0.0,0.0,0.193665519356728,0.159760817885399,27.0978755950928,0.413236081600189,1.0,0.416411280632019,4.90078210830688,85.2477569580078,0.0,3.22000002861023,0.0,48.317195892334,4.0,0.0,47.9851036071777,4.0,18.0,424.02685546875,0.378451496362686,0.721124768257141,-0.21822714805603,17.4156379699707,0.0740740740740741,6.95749998092651,0.43119353055954,0.0,-0.0209609065204859,3.02140307426453,-0.796496212482452,25.5196952819824,1.0,0.295191198587418,3.5601,15.9979343414307,0.0,0.717335224151611,2.02137470245361
InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,3.0,15.0,,0.235702261328697,2.2708842754364,13.4320987654321,,1.76800000667572,3.8432080745697,0.287457466125488,19.0240707397461,5.76,11.9989995956421,,115.36,,0.464041620492935,3.48444444444444,1.44570577144623,0.0,,0.113077633082867,0.0,,10.4583520889282,,0.111281804740429,0.25,2.52506470680237,4.0,1.54438960552216,0.113859154284,,26.89111328125,,0.0,,3.41429138183594,,0.0,1.57000005245209,0.0,28.0728435516357,5.0,1.0,30.5556964874268,5.0,10.0,,0.438662737607956,0.666666686534882,-0.223808884620667,13.4320983886719,0.222222222222222,5.76000022888184,,1.24957597255707,0.246934324502945,3.48444437980652,,5.69378614425659,2.0,0.277926117181778,2.723,31.9720726013184,0.0,0.573985159397125,
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InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,5.0,18.0,,0.262188702821732,2.0730562210083,14.409972299169,,2.62199997901917,4.50892114639282,0.234708055853844,13.8336563110352,6.43786982248521,11.9937677383423,,116.18,,0.339345902204514,3.75,1.34020686149597,1.0,,0.0733043998479843,0.0,,9.94519424438477,,0.0544982254505157,0.370790809392929,4.11402320861816,6.0,0.0,0.0521887913346291,,22.592321395874,,0.0,,3.41343760490417,,0.0,1.89999997615814,0.0,26.5383224487305,4.0,0.0,27.8153190612793,4.0,10.0,,0.514703989028931,1.26253235340118,-0.246210396289825,14.4099721908569,0.210526315789474,6.43787002563477,,0.0,0.0113497218117118,3.75,,10.751633644104,2.0,0.27817490696907,3.3799,16.0016937255859,0.0,0.345009863376617,
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