diff options
Diffstat (limited to 'cv/data/csv/RAT_all_pc.csv')
| -rw-r--r-- | cv/data/csv/RAT_all_pc.csv | 1024 |
1 files changed, 512 insertions, 512 deletions
diff --git a/cv/data/csv/RAT_all_pc.csv b/cv/data/csv/RAT_all_pc.csv index 03ab966..8ddd1f2 100644 --- a/cv/data/csv/RAT_all_pc.csv +++ b/cv/data/csv/RAT_all_pc.csv @@ -1,512 +1,512 @@ -SMILES,MDEC-33,MDEO-12,MDEC-23,VCH-5,LogP,SCH-6,MDEN-23,khs.sssN,FNSA-1,BCUTw-1h,HBA2,ATSc4,BCUTp-1l,VCH-6,SCH-7,BCUTc-1h,VCH-7,C2SP2,HeteroCycles,XLogP,SC-5,ATSm5,KierShape2,Wlambda1.unity,C2SP3,KierShape3,Kier2,FractionRotatableBonds,Kier3,BCUTw-1l -InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,1.0,0.0,8.59655952453613,0.0,2.8398,0.16666667163372,0.0,0.0,0.416619420051575,12.1501121520996,0.0,0.0,6.89796876907349,0.0555555559694767,0.235702261328697,0.115228086709976,0.0641500279307365,8.0,0.0,3.22399997711182,0.0833333358168602,6.0,2.93877551020408,1.89990245758054e-08,0.0,1.38271604938272,2.93877553939819,0.0,1.38271605968475,11.8500003814697 -InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,3.38654565811157,0.75394743680954,5.87101554870605,0.113077633082867,3.4424,0.287457466125488,0.338061690330505,0.0,,31.9720726013184,5.0,0.0501368045806885,3.43381643295288,0.107108667492867,0.464041620492935,0.277924805879593,0.111772589385509,0.0,2.0,1.75300002098083,0.25,31.497220993042,5.76,,4.0,3.48444444444444,5.76000022888184,0.166666666666667,3.48444437980652,11.9962682723999 -InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,1.67667174339294,0.81649661064148,7.10510301589966,0.0634834766387939,0.2002,0.318041384220123,1.15010142326355,1.0,0.42100864648819,15.9989767074585,4.0,-0.115356504917145,3.38429713249207,0.0650428757071495,0.419897556304932,0.278212875127792,0.0592920705676079,5.0,2.0,2.2260000705719,0.16666667163372,23.7369327545166,7.85204081632653,0.775007724761963,0.0,5.37890625,7.85204076766968,0.238095238095238,5.37890625,11.9967241287231 -InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,9.33325862884521,0.0,12.614465713501,0.0,6.6206,0.12359693646431,0.0,0.0,0.705972731113434,34.9729766845703,0.0,0.0268668755888939,6.86269426345825,0.0448895953595638,0.374108165502548,0.142961367964745,0.147867605090141,10.0,0.0,4.27099990844727,0.595967054367065,51.1818656921387,5.32544378698225,1.17791056632996,0.0,2.56,5.32544374465942,0.0555555555555556,2.55999994277954,11.9985237121582 -InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,0.333333343267441,2.0,0.0,-0.6225,0.0,0.0,0.0,0.266856014728546,15.9977836608887,2.0,0.0379717871546745,3.65949654579163,0.0,0.0,0.10469364374876,0.0,0.0,1.0,-0.861999988555908,0.0,0.0,1.0,0.431201785802841,1.0,0.326530612244898,1.0,0.2,0.639999985694885,11.9970207214355 -InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,2.67269611358643,0.0,7.5181999206543,0.0,1.2522,0.150174587965012,0.0,,0.412770450115204,15.9969263076782,5.0,-0.326041221618652,4.33389711380005,0.0445750132203102,0.25716707110405,0.371319651603699,0.0474097840487957,5.0,1.0,2.11100006103516,0.635379731655121,35.7520942687988,5.32544378698225,1.74580943584442,1.0,2.29072315558802,5.32544374465942,0.111111111111111,2.29072308540344,11.8500003814697 -InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,3.08133912086487,1.17598414421082,5.45638656616211,0.0544331036508083,2.2374,0.287457466125488,0.512992799282074,0.0,,16.0000019073486,6.0,0.37240868806839,3.36992383003235,0.0568648241460323,0.474854648113251,0.277987837791443,0.0589754469692707,0.0,2.0,1.18900001049042,0.25,24.9544887542725,6.43786982248521,,3.0,3.99583766909469,6.43787002563477,0.210526315789474,3.99583768844604,11.9962682723999 -InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,1.5,0.0,2.38110160827637,0.0,0.7106,0.0481125228106976,0.0,0.0,0.391406983137131,15.9987058639526,5.0,-0.339137047529221,4.25452661514282,0.0125000001862645,0.212378948926926,0.371286273002625,0.0339611135423183,0.0,1.0,1.42299997806549,0.537457466125488,22.7555408477783,4.02216066481994,1.56430435180664,2.0,1.77514792899408,4.02216053009033,0.153846153846154,1.77514791488647,11.9962921142578 -InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.0,0.0,0.0,0.0,0.0539,0.102062076330185,1.15470051765442,1.0,0.189733505249023,15.9949169158936,3.0,0.0311528146266937,3.20346641540527,0.0559016987681389,0.0721687823534012,0.124045446515083,0.025000000372529,0.0,1.0,-0.642000019550323,0.0,4.02417182922363,3.11111111111111,0.738615930080414,0.0,1.8,3.11111116409302,0.125,1.79999995231628,11.8999996185303 -InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,1.65096366405487,0.0,5.85380077362061,0.0,1.5044,0.0680413842201233,0.0,0.0,0.436283886432648,34.9688529968262,2.0,-0.00937795545905828,5.80192375183105,0.0240562614053488,0.20412415266037,0.0744823962450027,0.0550550147891045,6.0,0.0,0.409000009298325,0.16666667163372,8.72638034820557,2.72222222222222,0.0151864644140005,0.0,1.70414201183432,2.72222232818604,0.0,1.70414197444916,11.9935512542725 -InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,0.0,0.0,4.44554471969604,0.0,1.8423,0.102062076330185,1.0,1.0,0.292009294033051,16.0168170928955,3.0,-0.020195335149765,3.18645310401917,0.0320750139653683,0.0721687823534012,0.173580422997475,0.0226804614067078,5.0,0.0,1.39699995517731,0.0,8.83064746856689,5.61224489795918,0.41016498208046,1.0,4.0,5.61224508285522,0.333333333333333,4.0,11.9989995956421 -InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,4.4615421295166,0.0,6.99928522109985,0.0372678004205227,3.4588,0.347716152667999,0.0,1.0,0.607453286647797,34.9720077514648,4.0,-0.0138863427564502,6.02031230926514,0.184332758188248,0.615596115589142,0.269728600978851,0.278502225875854,2.0,1.0,2.76999998092651,1.06674861907959,42.1304550170898,5.17479191438763,0.668029844760895,2.0,2.65927977839335,5.17479181289673,0.157894736842105,2.65927982330322,11.9985313415527 -InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,20.4354267120361,0.0,12.835376739502,0.0,0.790800000000001,0.148148149251938,0.0,0.0,0.340834885835648,15.9959259033203,6.0,-0.111594177782536,5.89768743515015,0.0572916679084301,0.510129749774933,0.248650923371315,0.13378694653511,10.0,0.0,-1.60000002384186,0.64494389295578,47.5290069580078,5.32525951557093,0.105677530169487,0.0,2.2032,5.32525968551636,0.0,2.20320010185242,11.8999996185303 -InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,1.65096366405487,0.577350258827209,2.94168281555176,0.039283711463213,0.5437,0.151374712586403,0.0,0.0,0.386459350585938,126.904472351074,3.0,0.088327907025814,4.20426750183105,0.050458237528801,0.267528623342514,0.170067086815834,0.108646027743816,0.0,1.0,0.722000002861023,0.16666667163372,27.2384014129639,3.40828402366864,1.08737742900848,2.0,1.99111111111111,3.40828394889832,0.2,1.99111115932465,11.9963550567627 -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%2C1H3,5.9316611289978,0.0,17.9952964782715,0.0441941730678082,3.1085,0.37359693646431,0.0,1.0,0.413260966539383,15.9959230422974,3.0,0.0136532988399267,4.40842008590698,0.153896108269691,0.619346439838409,0.227203205227852,0.218667790293694,8.0,0.0,1.75199997425079,0.480313450098038,24.660737991333,5.17479191438763,0.523740470409393,1.0,2.4,5.17479181289673,0.1,2.40000009536743,11.8500003814697 -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%2C1-4H3,5.00828838348389,1.26491105556488,19.6782150268555,0.0,6.43300000000001,0.0833333358168602,0.0,0.0,0.176405936479568,15.9979391098022,4.0,-0.035453774034977,5.07698106765747,0.0277777779847383,0.096225045621395,0.295188248157501,0.0277777779847383,4.0,0.0,7.65399980545044,0.248005643486977,43.9776573181152,15.7889273356401,1.59775233268738,8.0,10.0535395597858,15.7889270782471,0.571428571428571,10.053539276123,11.8900003433228 -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%29,2.18224716186523,0.0,9.28654956817627,0.144337564706802,1.6779,0.234708055853844,0.0,0.0,0.335901111364365,31.9720726013184,5.0,-0.00813751015812159,5.46138477325439,0.172115340828896,0.359116762876511,0.119251184165478,0.193159401416779,5.0,1.0,-0.528999984264374,0.0833333358168602,17.3366813659668,4.68,1.21802365779877,1.0,2.5344,4.67999982833862,0.133333333333333,2.53439998626709,11.8500003814697 -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%29,7.65446805953979,0.308606714010239,11.2818155288696,0.0360843911767006,3.7654,0.315235257148743,0.0,0.0,0.213083893060684,31.9720726013184,5.0,-0.0712273344397545,4.86896228790283,0.113149493932724,0.642931520938873,0.144396513700485,0.189652025699615,8.0,2.0,-0.0810000002384186,0.472201973199844,45.5007095336914,8.13148283418554,1.6326322555542,0.0,4.0656,8.13148307800293,0.192307692307692,4.06559991836548,11.8900003433228 -InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,1.1522,0.0,0.0,0.0,0.604390025138855,34.9693794250488,0.0,0.0,2.91849851608276,0.0,0.0,0.222844421863556,0.0,0.0,0.0,1.38199996948242,0.0,0.0,2.0,0.327227175235748,0.0,0.0,2.0,0.0,0.0,11.999472618103 -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%2C2H3,6.63197565078735,0.0,21.3989067077637,0.0721687823534012,3.6126,0.459775775671005,0.0,0.0,0.258372515439987,15.995924949646,2.0,0.00659458059817553,5.04074144363403,0.347061187028885,1.06862235069275,0.131191223859787,0.712453961372375,4.0,0.0,3.49300003051758,1.22124040126801,37.328369140625,5.25,1.3898389339447,6.0,2.11111111111111,5.25,0.0,2.11111116409302,11.8900003433228 -InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,0.0,0.0,3.7268,0.0,0.0,0.0,1.0,34.9739570617676,0.0,0.109680347144604,8.03598403930664,0.0,0.0,0.357137441635132,0.0,0.0,0.0,3.88199996948242,2.25,0.0,1.75,1.01569628715515,0.0,2.22222222222222,1.75,0.142857142857143,2.22222232818604,11.998706817627 -InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.0,0.0,1.65096366405487,0.0,-0.8703,0.0,1.0,1.0,0.309964329004288,16.0169315338135,5.0,-0.0204417463392019,3.1184720993042,0.0,0.0,0.25894421339035,0.0,0.0,0.0,-0.377000004053116,0.0,7.32864665985107,5.76,1.0683798789978,2.0,7.0,5.76000022888184,0.555555555555556,7.0,11.9989995956421 -InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,1.0,0.0,4.29827976226807,0.0,1.0978,0.0833333358168602,0.0,,0.438904255628586,15.9982585906982,2.0,0.0249763056635857,4.70625352859497,0.0277777779847383,0.16666667163372,0.126760989427567,0.0248451996594667,6.0,0.0,1.08299994468689,0.16666667163372,2.66418385505676,2.52,8.32010812246153e-07,0.0,1.48760330578512,2.51999998092651,0.0,1.48760330677032,11.9963550567627 -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%2C1-5H3,7.24357318878174,1.77620780467987,12.5630760192871,0.127240225672722,1.3419,0.383276641368866,0.0,1.0,0.258686244487762,16.0008068084717,6.0,0.0220991708338261,4.9495849609375,0.225366085767746,0.594116032123566,0.29699581861496,0.301487296819687,2.0,2.0,0.90499997138977,1.49619376659393,47.5783386230469,9.66686496133254,2.15231323242188,4.0,4.95074380165289,9.66686534881592,0.321428571428571,4.95074367523193,11.996150970459 -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%2C1-2H3,8.72006130218506,0.0,18.7352771759033,0.0441941730678082,3.1572,0.363402307033539,0.0,1.0,0.343021392822266,15.9959239959717,3.0,-0.106043800711632,4.90061712265015,0.150477677583694,0.623909473419189,0.211797565221786,0.222629010677338,8.0,0.0,2.67700004577637,0.502291202545166,37.2655754089355,6.01171875,1.4107301235199,1.0,2.72,6.01171875,0.136363636363636,2.72000002861023,11.8999996185303 -InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,2.38110160827637,0.0,11.3998241424561,0.0,3.0592,0.185395404696465,0.0,,0.365511953830719,15.9949178695679,1.0,-0.00100874260533601,5.38322877883911,0.0598527938127518,0.190371423959732,0.0926062166690826,0.0423489958047867,10.0,0.0,2.57100009918213,0.164266422390938,13.9962759017944,4.48148148148148,1.0589017868042,0.0,2.26843100189036,4.48148155212402,0.0714285714285714,2.26843094825745,11.8500003814697 -InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0,0.0,3.49413561820984,0.0,1.8204,0.102062076330185,0.0,0.0,0.367618501186371,34.9693794250488,1.0,-0.046887319535017,5.51820087432861,0.0248451996594667,0.0721687823534012,0.117882013320923,0.0175682101398706,2.0,1.0,0.377000004053116,0.0,7.39401006698608,3.11111111111111,0.229727327823639,0.0,1.8,3.11111116409302,0.125,1.79999995231628,11.9985628128052 -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%29,7.26615476608276,0.666666686534882,7.08457851409912,0.108260184526443,-0.8317,0.454530030488968,1.19055080413818,1.0,0.318399608135223,31.972677230835,8.0,-0.21305239200592,4.31329727172852,0.20024074614048,0.808083415031433,0.147440418601036,0.313969641923904,0.0,3.0,-0.757000029087067,0.393228679895401,40.1584091186523,5.41311134235172,1.03044676780701,4.0,2.49215792320173,5.41311120986938,0.0952380952380952,2.49215793609619,11.9984607696533 -InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.0,0.70710676908493,1.0,0.0456435456871986,0.0579,0.201184466481209,1.0,1.0,0.394694894552231,16.0061416625977,5.0,-0.156677961349487,3.06512117385864,0.0390463136136532,0.16666667163372,0.428372502326965,0.0166666675359011,0.0,1.0,-0.323000013828278,0.117851130664349,4.88103008270264,2.52,0.268837302923203,0.0,1.25,2.51999998092651,0.125,1.25,11.9888429641724 -InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,0.0,0.0,0.9134,0.0,0.0,0.0,0.401735305786133,31.972677230835,2.0,0.0,5.37799692153931,0.0,0.0,0.109367303550243,0.0,0.0,0.0,0.742999970912933,0.0,0.0,1.33333333333333,0.174584671854973,0.0,0.0,1.33333337306976,0.0,,11.9986572265625 -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%2C1-2H3,3.19322633743286,0.0,10.9420738220215,0.0,4.301,0.151374712586403,0.0,0.0,0.308986514806747,14.0050954818726,3.0,-0.000611513911280781,5.85982513427734,0.0518340393900871,0.326454192399979,0.119769714772701,0.0889038145542145,10.0,0.0,2.45900011062622,0.284517794847488,16.4956665039062,6.25,0.441155582666397,0.0,3.72889417360285,6.25,0.111111111111111,3.72889423370361,11.8500003814697 -InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.0,0.70710676908493,1.67081260681152,0.0,2.3165,0.0,1.0,1.0,0.222730323672295,15.9969234466553,5.0,-0.166394397616386,3.36892461776733,0.0,0.0,0.362645000219345,0.0,0.0,0.0,2.22900009155273,0.117851130664349,16.5420475006104,8.59171597633136,0.645477414131165,3.0,6.12244897959184,8.59171581268311,0.666666666666667,6.12244892120361,11.8900003433228 -InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0,0.0,2.14913988113403,0.0,1.1992,0.102062076330185,1.41421353816986,1.0,0.313403397798538,15.9949178695679,4.0,-0.0721288770437241,3.29023146629333,0.0248451996594667,0.0589255653321743,0.13090854883194,0.0111111113801599,3.0,1.0,-0.446999996900558,0.117851130664349,8.38411331176758,4.0,0.21605958044529,0.0,2.28571428571429,4.0,0.2,2.28571438789368,11.9885530471802 -InChI%3D1S%2FC17H14O6%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%2C8-9%2C17-18H%2C2-3H2%2C1H3,21.3672943115234,1.44741547107697,16.7302055358887,0.175606653094292,2.1272,0.661460280418396,0.0,0.0,0.269339591264725,15.9999399185181,6.0,-0.369152694940567,4.98340892791748,0.285692662000656,1.16455733776093,0.272886484861374,0.383012443780899,5.0,3.0,0.754999995231628,0.563091933727264,53.1858177185059,5.5,1.04849588871002,3.0,2.08284023668639,5.5,0.037037037037037,2.08284020423889,11.8999996185303 -InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.333333343267441,0.0,5.65685415267944,0.0,1.0978,0.0833333358168602,0.0,0.0,0.432060778141022,15.9959173202515,2.0,-0.00383768999017775,4.62259387969971,0.0277777779847383,0.16666667163372,0.120624952018261,0.0248451996594667,6.0,0.0,0.653999984264374,0.0,2.66418385505676,2.52,6.54085008378047e-09,0.0,1.8,2.51999998092651,0.0,1.79999995231628,11.8500003814697 -InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,5.26933193206787,0.0,15.0080585479736,0.0,1.6824,0.136082768440247,0.0,0.0,0.370969712734222,14.0060987472534,4.0,0.0145832905545831,5.88872241973877,0.0481125228106976,0.350732952356339,0.151954084634781,0.0796118155121803,10.0,0.0,-0.582000017166138,0.416666656732559,16.9971122741699,5.10416666666667,0.0298178177326918,0.0,2.83111111111111,5.10416650772095,0.0588235294117647,2.83111119270325,11.8500003814697 -InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.5,0.0,0.0,0.1256,0.0,0.0,0.0,0.336249619722366,15.9982576370239,3.0,-0.0428490415215492,3.80779671669006,0.0,0.0,0.294618487358093,0.0,0.0,0.0,0.497000008821487,0.0,0.0,2.25,0.160960271954536,0.0,4.0,2.25,0.25,4.0,11.9966878890991 -InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,0.0,0.0,0.0,1.0916,0.102062076330185,1.0,1.0,0.2035903185606,15.9949169158936,3.0,-0.0211913622915745,3.21393537521362,0.079056940972805,0.0721687823534012,0.0973048061132431,0.0353553406894207,0.0,1.0,0.818000018596649,0.0,3.83036923408508,3.11111111111111,0.675617754459381,3.0,1.8,3.11111116409302,0.125,1.79999995231628,11.8999996185303 -InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,0.5,0.0,0.0,2.2128,0.0883883461356163,0.5,1.0,0.402933597564697,34.970157623291,4.0,-0.089303694665432,4.2667441368103,0.0484365150332451,0.139419376850128,0.32890847325325,0.0414355918765068,0.0,1.0,0.834999978542328,0.27629292011261,36.2866058349609,5.77777777777778,1.23193979263306,1.0,3.27272727272727,5.77777767181396,0.357142857142857,3.27272725105286,11.9985513687134 -InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.333333343267441,0.0,1.41421353816986,0.0,-1.7875,0.0,1.0,1.0,0.494939833879471,16.016996383667,7.0,0.00625451374799013,3.24147057533264,0.0,0.0,0.275792300701141,0.0,0.0,0.0,-0.767000019550323,0.16666667163372,12.9294204711914,4.7603305785124,0.834881782531738,0.0,4.48,4.76033067703247,0.444444444444444,4.48000001907349,11.9989995956421 -InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,11.6217460632324,0.0,16.8907260894775,0.0,2.1676,0.188411757349968,0.0,0.0,0.4648177921772,15.9969253540039,3.0,-0.0590866655111313,5.48431921005249,0.0674590393900871,0.416858673095703,0.250395834445953,0.11022587865591,10.0,0.0,0.708999991416931,0.4793361723423,33.0916633605957,4.59183673469388,0.24692776799202,0.0,1.86555621653778,4.59183692932129,0.0,1.86555624008179,11.8999996185303 -InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.0,0.333333343267441,2.82842707633972,0.039283711463213,0.7719,0.102062076330185,0.0,0.0,,16.0007247924805,2.0,0.107042357325554,3.99474692344666,0.0277777779847383,0.102062076330185,0.169376835227013,0.0124225998297334,0.0,1.0,0.382999986410141,0.0,2.66418385505676,2.34375,,3.0,1.18518518518519,2.34375,0.142857142857143,1.1851851940155,11.9939661026001 -InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,0.0,0.0,0.0,0.0924,0.0,1.0,1.0,0.432751148939133,15.9982595443726,5.0,-0.0974544435739517,3.05924677848816,0.0,0.0,0.25370928645134,0.0,0.0,0.0,-0.149000003933907,0.235702261328697,3.32793498039246,3.06122448979592,0.8086496591568,0.0,2.66666666666667,3.06122446060181,0.333333333333333,2.66666674613953,11.9966869354248 -InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.75,0.0,3.57165241241455,0.367607325315475,1.0205,1.28617906570435,0.0,3.0,0.15037314593792,30.973762512207,4.0,-0.347378015518188,4.74305486679077,0.90119993686676,2.73115706443787,0.27582386136055,1.61390435695648,0.0,3.0,0.188999995589256,0.526099443435669,22.99338722229,2.5679012345679,1.26273369789124,3.0,0.897959183673469,2.56790113449097,0.1875,1.22222220897675,11.8900003433228 -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%2C1-2H3,5.26933193206787,0.0,15.0080585479736,0.0,2.5352,0.136082768440247,0.0,0.0,0.297824412584305,15.9982633590698,4.0,0.0924159958958626,4.9990086555481,0.0481125228106976,0.310875236988068,0.094812586903572,0.0714758932590485,10.0,0.0,0.882000029087067,0.319035589694977,23.9931087493896,6.43786982248521,0.598109781742096,0.0,3.32179930795848,6.43787002563477,0.157894736842105,3.32179927825928,11.9961957931519 -InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,0.0,0.0,0.0,1.4313,0.0,0.0,0.0,0.112655453383923,15.9949159622192,1.0,0.0154554387554526,4.65437078475952,0.0,0.0,0.13202939927578,0.0,0.0,0.0,1.32000005245209,0.0,0.0,1.63265306122449,1.06886148452759,0.0,5.33333333333333,1.63265311717987,0.2,5.33333349227905,11.8900003433228 -InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.0,0.0,0.0,0.0,1.5824,0.0,0.0,0.0,0.201651781797409,12.1100368499756,0.0,0.0,5.170485496521,0.0,0.0,0.048163253813982,0.0,0.0,0.0,1.84800004959106,0.0,0.0,1.33333333333333,0.261664390563965,0.0,0.0,1.33333337306976,0.0,,11.8900003433228 -InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29,11.4635934829712,0.0,30.4315414428711,0.0372678004205227,3.2934,0.376823514699936,0.0,1.0,0.367988616228104,18.9984073638916,5.0,-0.133374333381653,3.79633736610413,0.160255745053291,0.725091516971588,0.334944665431976,0.274382889270782,12.0,1.0,2.04299998283386,0.403665900230408,56.2303924560547,11.2276543209877,2.47153663635254,6.0,6.29250891795482,11.2276544570923,0.25,6.29250907897949,11.9883785247803 -InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,0.0,1.31037068367004,0.0,-0.104,0.0,1.41421353816986,1.0,0.327361315488815,15.9987049102783,6.0,-0.0298642683774233,3.34167456626892,0.0,0.0,0.236346185207367,0.0,0.0,0.0,-0.633000016212463,0.117851130664349,13.1548585891724,6.69421487603306,0.996981024742126,0.0,4.44444444444444,6.69421482086182,0.5,4.44444465637207,11.9963998794556 -InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,1.65096366405487,0.0,7.67819404602051,0.0,2.4323,0.0680413842201233,0.0,0.0,0.216416105628014,15.9982604980469,2.0,0.15249215066433,4.86938667297363,0.0240562614053488,0.144337564706802,0.106572493910789,0.0366521999239922,6.0,0.0,2.54399991035461,0.0833333358168602,15.6604595184326,5.671875,0.538177728652954,1.0,3.0,5.671875,0.307692307692308,3.0,11.9962329864502 -InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,10.6712808609009,0.0,23.7199459075928,0.0,5.0154,0.234708055853844,0.0,0.0,0.531472325325012,15.9959239959717,0.0,-0.0115081313997507,3.94892573356628,0.0865562632679939,0.556452393531799,0.162157222628593,0.171763509511948,10.0,0.0,6.95699977874756,0.440702944993973,35.4911079406738,4.77685950413223,0.0580434650182724,0.0,1.9192003331945,4.77685928344727,0.0454545454545455,1.91920030117035,11.8500003814697 -InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,21.3672943115234,1.39629077911377,18.3096237182617,0.0793816149234772,3.0064,0.522165536880493,0.0,0.0,0.323717057704926,15.9999418258667,6.0,-0.480904787778854,5.18460464477539,0.166238144040108,1.01781952381134,0.260079950094223,0.245645403862,11.0,3.0,1.65199995040894,0.577658295631409,56.4026641845703,6.02055164954029,0.526488661766052,0.0,2.33333333333333,6.02055168151855,0.0357142857142857,2.33333325386047,11.8999996185303 -InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,0.0,0.0,0.0,0.0,0.2327,0.0,2.0,2.0,0.274651437997818,16.0168724060059,6.0,-0.023014223203063,3.29763245582581,0.0,0.0,0.173792064189911,0.0,0.0,1.0,-0.153999999165535,0.0,10.3807144165039,4.79289940828402,0.834219336509705,1.0,2.84444444444444,4.79289960861206,0.181818181818182,2.84444451332092,11.9989995956421 -InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,1.94416129589081,1.15470051765442,9.42196369171143,0.0,1.789,0.102062076330185,0.0,0.0,0.386705577373505,15.9979295730591,6.0,-0.103510238230228,4.29689455032349,0.0320750139653683,0.0589255653321743,0.276499420404434,0.0185185186564922,5.0,0.0,2.32599997520447,0.0833333358168602,21.0993919372559,8.16326530612245,1.52642583847046,0.0,6.47933884297521,8.16326522827148,0.411764705882353,6.47933864593506,11.8500003814697 -InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,3.08133912086487,0.333333343267441,13.0106897354126,0.0,5.2171,0.151374712586403,0.0,0.0,0.608852922916412,34.9698524475098,1.0,0.0108154136687517,3.56416296958923,0.0518340393900871,0.291233360767365,0.219878777861595,0.0881382301449776,12.0,0.0,4.76300001144409,0.284517794847488,34.7267036437988,6.43786982248521,0.893443703651428,0.0,3.99583766909469,6.43787002563477,0.157894736842105,3.99583768844604,11.8500003814697 -InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,0.0,0.0,1.20855021476746,0.0,1.6528,0.0,1.0,1.0,0.304389595985413,15.9982614517212,5.0,-0.0830141082406044,3.35397243499756,0.0,0.0,0.253987193107605,0.0,0.0,0.0,1.76999998092651,0.16666667163372,11.4906749725342,6.69421487603306,0.835087776184082,3.0,5.28925619834711,6.69421482086182,0.6,5.28925609588623,11.9963550567627 -InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,0.0,0.0,2.33747792243958,0.0,-0.6812,0.0883883461356163,0.0,0.0,0.281863749027252,15.9982604980469,2.0,0.00916536804288626,4.12540102005005,0.0883883461356163,0.125,0.279297709465027,0.125,0.0,0.0,1.39100003242493,0.0,15.4911079406738,4.296875,1.31561875343323,6.0,2.77777777777778,4.296875,0.25,2.77777767181396,11.9962692260742 -InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,1.65096366405487,0.5,8.44211196899414,0.0,1.5382,0.151374712586403,0.0,0.0,0.34992054104805,15.9977855682373,2.0,-0.0294161457568407,4.12385606765747,0.0532932952046394,0.282117545604706,0.266850382089615,0.0708615332841873,5.0,1.0,0.76800000667572,0.0833333358168602,8.99627590179443,3.1640625,0.225014179944992,2.0,1.6,3.1640625,0.0,1.60000002384186,11.9967565536499 -InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,2.00414514541626,0.0,12.6058540344238,0.0,3.9615,0.185395404696465,0.0,0.0,0.362167239189148,15.9949188232422,2.0,-0.00085377017967403,4.73535633087158,0.0598527938127518,0.165963649749756,0.137399479746819,0.0423489958047867,10.0,0.0,2.74399995803833,0.0833333358168602,17.8303699493408,6.07438016528926,0.500912487506866,0.0,3.76923076923077,6.07438039779663,0.117647058823529,3.76923084259033,11.8500003814697 -InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,1.5,0.0,1.63976919651031,0.0,1.09278,0.0680413842201233,0.0,0.0,0.371967881917953,34.9688529968262,5.0,-0.34142929315567,4.4922046661377,0.020833333954215,0.164266422390938,0.306596636772156,0.0433563962578773,0.0,1.0,0.544000029563904,0.0,28.9024486541748,6.07438016528926,0.915846347808838,0.0,4.81663516068053,6.07438039779663,0.1875,4.81663513183594,11.9530153274536 -InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,2.18224716186523,0.0,9.28654956817627,0.079056940972805,2.5271,0.234708055853844,0.288675129413605,0.0,0.459592163562775,31.9720726013184,4.0,-0.0191033855080605,3.58039736747742,0.106834717094898,0.323895931243896,0.191225305199623,0.114541046321392,5.0,1.0,2.20499992370605,0.25,22.6650505065918,5.55765595463138,0.794957041740417,1.0,3.02972651605232,5.55765581130981,0.176470588235294,3.02972650527954,11.9989995956421 -InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.0,4.69194936752319,2.0,0.0,0.5495,0.0,0.0,0.0,0.729118406772614,16.0174407958984,0.0,0.00772737246006727,2.76168203353882,0.0,0.0,0.286354571580887,0.0,0.0,0.0,0.976000010967255,0.0,20.9774398803711,8.18685121107266,1.30748271942139,1.0,10.2857142857143,8.18685150146484,0.571428571428571,10.2857141494751,11.9989995956421 -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%29,9.47722816467285,0.0,47.9925193786621,0.0,7.0693,0.416666656732559,0.0,2.0,0.434786379337311,31.97438621521,10.0,-0.0123328743502498,6.05255746841431,0.143186122179031,0.483413755893707,0.315474957227707,0.182125136256218,24.0,0.0,0.791000008583069,1.63237142562866,99.3236923217773,18.2975156226185,3.57077932357788,1.0,11.52,18.2975158691406,0.236363636363636,11.5200004577637,11.9989995956421 -InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,0.0,2.0,0.0,2.3836,0.0,0.0,0.0,0.665242314338684,78.91943359375,0.0,-0.00328892027027905,6.09799766540527,0.0,0.0,0.102133847773075,0.0,0.0,0.0,3.0550000667572,0.0,19.6369514465332,3.2,0.703384160995483,1.0,3.0,3.20000004768372,0.4,3.0,11.9988794326782 -InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.0,0.0,0.0,0.0,0.1902,0.0833333358168602,2.30940103530884,2.0,0.291933476924896,16.0168724060059,6.0,-0.100789979100227,3.22278666496277,0.0500000007450581,0.117851130664349,0.1746636480093,0.0447213612496853,0.0,1.0,-0.017000000923872,0.0,9.46347427368164,4.0,0.715124428272247,1.0,2.28571428571429,4.0,0.2,2.28571438789368,11.9989995956421 -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,14.3172817230225,0.0,16.0331611633301,0.0,1.8732,0.17311979830265,0.0,0.0,0.456344544887543,15.9979286193848,4.0,-0.104478187859058,5.49807024002075,0.0637375190854073,0.462436646223068,0.252414166927338,0.116054050624371,10.0,0.0,0.206000000238419,0.533291578292847,38.8624114990234,4.83555555555556,3.78351046492753e-06,0.0,1.98347107438017,4.83555555343628,0.0,1.98347103595734,11.8999996185303 -InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,1.0994,0.0,0.0,0.0,0.407641172409058,19.0001316070557,0.0,0.0,2.7268283367157,0.0,0.0,0.116314359009266,0.0,0.0,0.0,1.08800005912781,0.0,0.0,2.0,4.45256942427363e-10,0.0,0.0,2.0,0.0,0.0,11.9978256225586 -InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.0,0.0,2.37841415405273,0.079056940972805,0.6902,0.201184466481209,0.0,1.0,0.325116664171219,16.0059261322021,2.0,-0.0361551567912102,4.43168687820435,0.0779184103012085,0.16666667163372,0.284700840711594,0.0509087592363358,0.0,1.0,0.282999992370605,0.117851130664349,3.33209204673767,2.52,0.284037590026855,2.0,1.25,2.51999998092651,0.125,1.25,11.9886980056763 -InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,1.88988161087036,0.0,5.24148273468018,0.0883883461356163,2.585,0.315641134977341,0.0,0.0,0.436210960149765,31.9733581542969,3.0,-0.00359984207898378,7.1883978843689,0.248425260186195,0.398271471261978,0.147934168577194,0.27322855591774,6.0,1.0,1.20200002193451,0.0833333358168602,11.1755409240723,2.56,0.407186955213547,0.0,1.2409972299169,2.55999994277954,0.0,1.24099719524384,11.9985752105713 -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%2C1-6H2,0.75,1.5,6.15591335296631,0.0,4.6829,0.0,0.0,0.0,0.546764373779297,34.9739608764648,4.0,0.154575809836388,4.36599159240723,0.0,0.0,0.455063730478287,0.0,0.0,0.0,4.01100015640259,0.0,98.7882614135742,10.6875,1.51614809036255,3.0,7.55555555555556,10.6875,0.631578947368421,7.55555534362793,11.9985370635986 -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%2C1-3H3,1.60789358615875,2.3459746837616,14.6694717407227,0.0,7.06610000000001,0.0,0.0,0.0,0.19054539501667,15.9999551773071,6.0,0.157544001936913,4.43016862869263,0.0,0.0,0.263991564512253,0.0,0.0,0.0,9.63399982452393,0.0,41.423755645752,25.1036734693878,1.17554044723511,19.0,23.5102040816327,25.1036739349365,0.8125,23.5102043151855,11.8900003433228 -InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,1.53261888027191,0.0,14.3116302490234,0.0,2.4418,0.16666667163372,0.0,0.0,0.337637603282928,14.0040874481201,2.0,0.00160848628729582,5.58554124832153,0.0555555559694767,0.284517794847488,0.0998508855700493,0.0713587254285812,10.0,0.0,0.924000024795532,0.0,12.3323707580566,5.36507936507936,1.22984099388123,1.0,3.5,5.36507940292358,0.125,3.5,11.8500003814697 -InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.0,0.0,1.31037068367004,0.0,0.5366,0.0,1.0,1.0,0.358593553304672,16.0168724060059,4.0,0.0171087086200714,3.35624957084656,0.0,0.0,0.174011617898941,0.0,1.0,0.0,0.090999998152256,0.0,10.8821125030518,5.76,0.859224319458008,1.0,5.53086419753086,5.76000022888184,0.555555555555556,5.53086423873901,11.9989995956421 -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%2C1-3H3,5.68821859359741,0.0,19.1567497253418,0.0721687823534012,4.401,0.453541606664658,0.0,0.0,0.192057088017464,15.9969301223755,3.0,-0.082124724984169,4.88134479522705,0.401619553565979,1.1479287147522,0.160987168550491,0.942852556705475,1.0,0.0,5.11899995803833,1.86344802379608,44.7670211791992,5.49728395061728,1.64716172218323,8.0,2.26420138115393,5.49728393554688,0.0,2.26420140266418,11.8900003433228 -InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,6.06963872909546,0.0,10.0409135818481,0.0,1.7543,0.136082768440247,0.0,0.0,0.401718527078629,34.9688529968262,5.0,-0.148052766919136,4.30402994155884,0.0535190440714359,0.348461717367172,0.269032299518585,0.141539007425308,4.0,1.0,1.17999994754791,0.232307806611061,42.5695838928223,8.02222222222222,1.38446450233459,1.0,5.28979591836735,8.0222225189209,0.181818181818182,5.28979587554932,11.8900003433228 -InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.333333343267441,0.0,7.16293048858643,0.0,3.1256,0.20412415266037,0.0,0.0,0.390579998493195,14.0040864944458,2.0,-0.00110895384568721,6.54538106918335,0.0641500279307365,0.144337564706802,0.098812185227871,0.0320750139653683,12.0,0.0,2.37599992752075,0.0,10.9971113204956,5.77777777777778,1.45728206634521,0.0,3.59183673469388,5.77777767181396,0.2,3.59183669090271,11.8500003814697 -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%2C1H3,5.29611921310425,0.0,16.0852966308594,0.0279508493840694,3.3966,0.378179311752319,0.0,0.0,0.292746007442474,14.0040884017944,2.0,0.00149461149703711,5.90457057952881,0.136147990822792,0.731359124183655,0.148732721805573,0.220315843820572,10.0,1.0,2.05100011825562,0.277777791023254,23.6647415161133,4.3491124260355,0.415556818246841,0.0,1.76454293628809,4.34911251068115,0.0555555555555556,1.76454293727875,11.8500003814697 -InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,0.0,0.0,0.102062076330185,0.7968,0.0,0.0,0.0,0.169517010450363,15.9974174499512,1.0,0.0,4.99268484115601,0.0,0.0,0.0694901272654533,0.0,0.0,1.0,0.526000022888184,0.0,0.0,1.44,0.483428418636322,2.0,0.64,1.44000005722046,0.0,0.639999985694885,11.9969358444214 -InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.0,0.0,0.0,0.0,0.8564,0.0,0.0,0.0,0.426865786314011,16.0009727478027,2.0,-0.00618324382230639,3.64514303207397,0.0,0.0,0.0393531024456024,0.0,1.0,0.0,0.428000003099442,0.0,0.0,2.25,0.2617007791996,0.0,4.0,2.25,0.0,4.0,11.9989995956421 -InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.0,0.0,0.0,0.0,-1.0143,0.0,0.0,0.0,0.419749796390533,,0.0,0.0252034142613411,,0.0,0.0,,0.0,0.0,0.0,-0.968999981880188,0.0,0.0,2.25,0.410506784915924,0.0,4.0,2.25,0.25,4.0, -InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,0.0,0.0,2.0800838470459,0.0,2.484,0.0,1.41421353816986,1.0,0.224445521831512,16.0168743133545,5.0,-0.123417653143406,3.45978689193726,0.0,0.0,0.236313298344612,0.0,0.0,0.0,2.3529999256134,0.117851130664349,17.3213233947754,9.55102040816327,1.06674015522003,4.0,7.04,9.55102062225342,0.615384615384615,7.03999996185303,11.9989995956421 -InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,1.65096366405487,0.0,5.85380077362061,0.0,1.4058,0.0680413842201233,0.0,0.0,0.540097057819366,15.996922492981,2.0,0.00350089464336634,3.57342195510864,0.0240562614053488,0.175366476178169,0.256013810634613,0.0354054644703865,6.0,0.0,1.11899995803833,0.333333343267441,10.3528184890747,3.6,0.00720698293298483,0.0,2.21453287197232,3.59999990463257,0.0909090909090909,2.21453285217285,11.8500003814697 -InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,13.8563365936279,0.0,15.9953508377075,0.0,3.2018,0.175925925374031,0.0,0.0,0.457701236009598,15.9979314804077,2.0,-0.0187786258757114,4.09287118911743,0.0642361119389534,0.422030478715897,0.228846684098244,0.12639494240284,9.0,0.0,3.65100002288818,0.627484321594238,45.0296783447266,5.65289256198347,0.362827092409134,0.0,2.390625,5.65289258956909,0.0454545454545455,2.390625,11.8500003814697 -InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,1.53261888027191,0.0,12.3619976043701,0.0,2.7646,0.16666667163372,0.0,0.0,0.411352932453156,31.9720726013184,4.0,0.00279146619141102,5.74297857284546,0.0555555559694767,0.25,0.206726923584938,0.0802477896213531,12.0,0.0,-0.99099999666214,0.622008442878723,26.3286762237549,5.32544378698225,1.89406549930573,0.0,3.0625,5.32544374465942,0.111111111111111,3.0625,11.8500003814697 -InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,0.0,0.0,0.0,0.7772,0.0,0.0,0.0,0.249161750078201,15.9979419708252,1.0,0.0,4.57643604278564,0.0,0.0,0.0826524198055267,0.0,0.0,0.0,0.800999999046326,0.0,0.0,1.0,0.817429065704346,0.0,0.0,1.0,0.0,,11.9964618682861 -InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,2.52506470680237,0.666666686534882,3.69772696495056,0.122409038245678,1.6421,0.321975260972977,0.365148365497589,0.0,0.573525965213776,31.9720726013184,4.0,0.171102777123451,3.43675518035889,0.123244717717171,0.435857951641083,0.277925908565521,0.120738692581654,3.0,2.0,1.38399994373322,0.25,20.3844223022461,4.24489795918367,0.539150178432465,0.0,2.34319526627219,4.24489784240723,0.133333333333333,2.34319519996643,11.9989995956421 -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%29,11.2252759933472,0.428571432828903,21.5080966949463,0.0372678004205227,2.5926,0.38864454627037,0.0,1.0,0.426429718732834,34.9688529968262,5.0,-0.00458543980494142,4.19433736801147,0.177121207118034,0.748911738395691,0.259658724069595,0.298699021339417,10.0,1.0,1.4539999961853,0.459564566612244,47.6015815734863,8.34714003944773,1.01182842254639,2.0,4.13527945888216,8.34714031219482,0.185185185185185,4.13527965545654,11.8500003814697 -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%2C1-2H3,4.50854015350342,0.0,15.8385400772095,0.0,3.0586,0.136082768440247,0.0,0.0,0.325517416000366,14.0040893554688,2.0,-0.00644512753933668,5.90482807159424,0.0481125228106976,0.368390560150146,0.107152797281742,0.109910994768143,8.0,0.0,1.28600001335144,0.333333343267441,16.3323707580566,5.76,1.19142019748688,1.0,3.48444444444444,5.76000022888184,0.111111111111111,3.48444437980652,11.8500003814697 -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%29,3.83851146697998,0.100000001490116,15.060097694397,0.0340206921100616,2.3136,0.293633610010147,0.0,0.0,0.252751559019089,31.9720726013184,6.0,-0.0776382759213448,5.59582328796387,0.0920459628105164,0.5838942527771,0.150195389986038,0.169249266386032,7.0,3.0,0.456000000238419,0.550863802433014,41.2761383056641,11.0394808004327,2.03210115432739,1.0,7.5712,11.0394811630249,0.258064516129032,7.57119989395142,11.9961462020874 -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%29,7.79327058792114,0.0,10.8581981658936,0.0416666679084301,2.4371,0.350916475057602,0.0,0.0,0.316425800323486,14.0050926208496,1.0,-0.0541762560606003,5.6653847694397,0.163430035114288,0.691662490367889,0.0990799516439438,0.286269396543503,5.0,2.0,0.953999996185303,0.247525274753571,21.7170867919922,3.7856,1.16906809806824,3.0,1.64571428571429,3.78559994697571,0.0,1.6457142829895,11.8999996185303 -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%2C1-4H3,3.34162521362305,0.0,15.6241292953491,0.0,3.2348,0.16666667163372,0.0,2.0,0.274470686912537,14.0095205307007,3.0,0.0107605876401067,6.01162242889404,0.0555555559694767,0.19245009124279,0.0691192895174026,0.0526229776442051,11.0,0.0,2.47399997711182,0.52578341960907,24.9971122741699,7.31985731272295,1.29934942722321,0.0,4.25,7.31985712051392,0.19047619047619,4.25,11.9933195114136 -InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.0,0.0,1.0,0.0,0.1886,0.0,1.0,1.0,0.314561277627945,16.0168704986572,4.0,0.0175745915621519,3.08642506599426,0.0,0.0,0.173635452985764,0.0,1.0,0.0,-0.628000020980835,0.0,6.38383531570435,3.9375,0.888539016246796,0.0,5.0,3.9375,0.428571428571429,5.0,11.9989995956421 -InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,3.53277564048767,0.0,5.11154460906982,0.0,2.194,0.0555555559694767,0.0,0.0,0.21108216047287,14.0030784606934,1.0,-0.00885003712028265,6.11449337005615,0.020833333954215,0.222222223877907,0.106902748346329,0.0745281279087067,3.0,0.0,1.28900003433228,0.272165536880493,7.16618537902832,2.93877551020408,0.212383285164833,0.0,1.75,2.93877553939819,0.0,1.75,11.8500003814697 -InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,0.0,0.5,0.0441941730678082,-0.7827,0.144337564706802,0.0,0.0,0.321297466754913,14.1031160354614,2.0,-0.0119623141363263,4.82612133026123,0.0220970865339041,0.0,0.159928798675537,0.0,0.0,1.0,0.347000002861023,0.0,0.0,1.63265306122449,0.238547280430794,0.0,0.979591836734694,1.63265311717987,0.0,0.979591846466064,11.9989995956421 -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%2C7H2,5.14592981338501,0.0,17.1613941192627,0.0441941730678082,3.6892,0.37359693646431,0.0,0.0,0.467419594526291,15.995922088623,0.0,-0.00601186463609338,3.68860149383545,0.153896108269691,0.619346439838409,0.250080108642578,0.218667790293694,8.0,0.0,5.86100006103516,0.358304977416992,20.660737991333,4.3491124260355,0.0631970167160034,1.0,1.96604938271605,4.34911251068115,0.0555555555555556,1.96604943275452,11.8500003814697 -InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,0.0,0.0,0.0,2.5529,0.0,0.0,0.0,0.84728217124939,34.9720077514648,0.0,0.0,6.91758489608765,0.0,0.0,0.399312883615494,0.0,0.0,0.0,2.86400008201599,0.0,0.0,1.0,0.813429832458496,0.0,0.0,1.0,0.0,,11.999472618103 -InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,0.5,1.61098504066467,2.94168281555176,0.0288675129413605,1.6086,0.219821989536285,0.81649661064148,0.0,0.458486378192902,,6.0,0.208081766963005,,0.0621898733079433,0.322104275226593,,0.0674257501959801,0.0,1.0,-1.21200001239777,0.287863373756409,23.6017208099365,5.55765595463138,1.19017815589905,0.0,4.42361111111111,5.55765581130981,0.3125,4.42361116409302, -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%2C1-3H3,1.48674774169922,0.0,11.0019655227661,0.0,4.4764,0.16666667163372,0.365148365497589,1.0,0.350150495767593,14.0095186233521,3.0,-0.00216462020762265,5.97079133987427,0.0555555559694767,0.249296993017197,0.0874139219522476,0.0650455802679062,11.0,0.0,3.51500010490417,0.16666667163372,18.3294811248779,6.9632,0.150499358773232,0.0,4.56599286563615,6.96320009231567,0.157894736842105,4.56599283218384,11.9933423995972 -InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,1.65096366405487,0.0,5.85380077362061,0.0,2.8578,0.0680413842201233,0.0,,0.609168946743011,16.0169982910156,0.0,-0.00685753207653761,3.59882807731628,0.0240562614053488,0.146608799695969,0.175847336649895,0.0455728359520435,5.0,0.0,2.68199992179871,0.398974478244781,18.0132789611816,4.48148148148148,0.168770268559456,0.0,2.72108843537415,4.48148155212402,0.153846153846154,2.72108840942383,11.9989995956421 -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%2C1-3H3,2.94168281555176,0.0,10.3251247406006,0.0,0.279800000000001,0.0680413842201233,0.0,0.0,0.260613620281219,15.9987077713013,3.0,0.0168394390493631,4.50109481811523,0.0240562614053488,0.155437618494034,0.0966725125908852,0.0416575223207474,4.0,0.0,0.46900001168251,0.235702261328697,21.0993919372559,6.25,1.290118932724,1.0,5.0176,6.25,0.294117647058824,5.01760005950928,11.9962062835693 -InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.0,0.0,2.0,0.0,0.624,0.0,0.0,0.0,0.36253747344017,34.9693794250488,1.0,0.0275864638388157,4.68374300003052,0.0,0.0,0.119368709623814,0.0,0.0,1.0,0.611999988555908,0.0,0.0,1.0,0.487029552459717,1.0,0.326530612244898,1.0,0.2,0.639999985694885,11.9986352920532 -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%29,0.0,4.41647577285767,0.0,0.182574182748795,2.05439999999999,0.420313686132431,2.99563217163086,6.0,,16.010555267334,28.0,1.33364951610565,5.48221683502197,0.252492874860764,0.987238585948944,0.281885534524918,0.409390330314636,1.0,5.0,1.51999998092651,3.13955426216125,244.418197631836,33.2376543209877,,21.0,17.3600968847432,33.2376556396484,0.0833333333333333,17.3600959777832,11.9960718154907 -InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.0,0.0,2.0,0.0,1.9749,0.0,0.0,0.0,0.348727017641068,16.0168704986572,0.0,-0.0154998060315847,3.46347570419312,0.0,0.0,0.170788168907166,0.0,0.0,0.0,1.442999958992,0.16666667163372,6.32836771011353,3.9375,0.849551916122437,3.0,2.8125,3.9375,0.428571428571429,2.8125,11.9989995956421 -InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,0.5,1.0,0.0,1.3404,0.0,0.0,0.0,0.318513929843903,16.0168704986572,1.0,-0.0186936315149069,2.50732326507568,0.0,0.0,0.229499146342278,0.0,0.0,0.0,1.92999994754791,0.0,3.66446256637573,4.16666666666667,0.503792464733124,0.0,6.0,4.16666650772095,0.5,6.0,11.9989995956421 -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%2C1-2H3,0.793700516223907,0.0,10.000599861145,0.0,3.5816,0.16666667163372,0.80820620059967,1.0,0.29264622926712,15.9949207305908,4.0,-0.0683171004056931,4.17220067977905,0.0758903026580811,0.249296993017197,0.138562694191933,0.0660036280751228,9.0,1.0,3.03699994087219,0.0833333358168602,22.6891918182373,8.44444444444444,0.568074822425842,0.0,5.05785123966942,8.44444465637207,0.238095238095238,5.05785131454468,11.8999996185303 -InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,1.65096366405487,0.5,8.44211196899414,0.0,1.793,0.151374712586403,0.0,0.0,0.34992054104805,15.9977855682373,2.0,-0.0294161457568407,4.12385606765747,0.0532932952046394,0.282117545604706,0.266850382089615,0.0708615332841873,5.0,1.0,0.76800000667572,0.0833333358168602,8.99627590179443,3.1640625,0.225014179944992,2.0,1.6,3.1640625,0.0,1.60000002384186,11.9967565536499 -InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,9.1254653930664,0.0,0.0,0.0,4.6592,0.0370370373129845,0.0,,0.823987007141113,34.9729766845703,1.0,-0.0553342513740063,6.18343162536621,0.015625,0.222222223877907,0.171827271580696,0.0955731347203255,6.0,0.0,3.61999988555908,0.666666686534882,58.8057632446289,3.39506172839506,4.78273811665986e-08,0.0,1.5625,3.3950617313385,0.0,1.5625,11.9985628128052 -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,13.0823335647583,0.0,31.8787746429443,0.0,5.7372,0.307846754789352,0.0,0.0,0.480871766805649,12.1502704620361,0.0,0.0,7.21006488800049,0.111542902886868,0.675262272357941,0.148047715425491,0.208587795495987,12.0,0.0,5.95599985122681,0.372661560773849,35.0,4.75,3.38661266141571e-07,0.0,1.82082644628099,4.75,0.0,1.82082641124725,11.8500003814697 -InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,1.5,0.0,0.0,0.0,2.4257,0.0555555559694767,1.0,1.0,0.329079359769821,31.9733581542969,5.0,-0.0600733235478401,4.00485706329346,0.129099443554878,0.205950379371643,0.0962210297584534,0.445033371448517,0.0,1.0,1.8289999961853,0.19245009124279,20.4489231109619,3.6,1.25790917873383,0.0,1.97530864197531,3.59999990463257,0.0909090909090909,1.9753086566925,11.9985847473145 -InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,1.31037068367004,0.0,7.06555128097534,0.0,3.3089,0.0833333358168602,0.0,0.0,0.161540284752846,12.1101551055908,0.0,0.001416519517079,6.18956470489502,0.0589255653321743,0.131445854902267,0.0513339079916477,0.0883883461356163,1.0,0.0,3.72900009155273,0.16666667163372,6.0,3.40828402366864,1.27132439613342,3.0,2.28571428571429,3.40828394889832,0.1,2.28571438789368,11.8900003433228 -InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,0.0,0.0,0.0,0.0,4.1304,0.0,1.0,1.0,0.0995438173413277,16.0168190002441,3.0,-0.0256960652768612,3.14548277854919,0.0,0.0,0.173600748181343,0.0,0.0,0.0,5.05800008773804,0.0,11.6644620895386,12.0714285714286,0.88408100605011,9.0,11.9289940828402,12.0714282989502,0.785714285714286,11.928994178772,11.9989995956421 -InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,10.6923065185547,0.0,18.0072765350342,0.0,3.6541,0.181443691253662,0.0,0.0,0.498519420623779,31.9730739593506,9.0,-0.146365493535995,6.09752416610718,0.0661547183990479,0.469878643751144,0.299098193645477,0.158829405903816,12.0,0.0,-0.305999994277954,1.17462301254272,63.9806175231934,8.859375,0.890061438083649,0.0,5.43751795461074,8.859375,0.129032258064516,5.43751811981201,11.8500003814697 -InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,6.5189266204834,2.92363142967224,12.1310176849365,0.142258897423744,0.372800000000001,0.457630306482315,0.0,1.0,0.271192967891693,16.006893157959,7.0,0.249525681138039,5.12828254699707,0.182282716035843,0.705784499645233,0.297695606946945,0.24728998541832,2.0,3.0,0.0799999982118607,1.42416501045227,60.2984199523926,8.02469135802469,1.61740791797638,4.0,4.02472453641494,8.02469158172607,0.0,4.30221223831177,11.9884271621704 -InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,0.0,2.38110160827637,0.0,2.4902,0.0,0.0,0.0,0.285243034362793,16.0168704986572,0.0,-0.0075646466575563,3.63411474227905,0.0,0.0,0.190624639391899,0.0,2.0,0.0,2.0699999332428,0.16666667163372,8.494553565979,4.83950617283951,0.630503296852112,2.0,3.55555555555556,4.83950614929199,0.375,3.55555558204651,11.9989995956421 -InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,9.1254653930664,0.0,0.0,0.0,4.9622,0.0370370373129845,0.0,0.0,0.709831357002258,34.9729766845703,1.0,-0.00238782679662108,5.45521450042725,0.015625,0.211374327540398,0.172318279743195,0.0949643030762672,6.0,0.0,3.94099998474121,0.601579308509827,66.7092361450195,4.02216066481994,0.207772135734558,0.0,1.77514792899408,4.02216053009033,0.0769230769230769,1.77514791488647,11.9985513687134 -InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,0.5,1.5,5.5027928352356,0.0,5.6195,0.0,0.0,0.0,0.585301399230957,78.9233703613281,4.0,-0.225339785218239,4.27224493026733,0.0,0.0,0.454091250896454,0.0,0.0,0.0,5.55000019073486,0.0,100.779823303223,10.6875,1.33530139923096,3.0,9.5625,10.6875,0.631578947368421,9.5625,11.9988422393799 -InChI%3D1S%2FC5H7N3OS%2Fc1-4-2-10-5%287-4%298-6-3-9%2Fh2-3H%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29,0.5,0.0,1.70914804935455,0.144337564706802,1.3647,0.201184466481209,0.0,0.0,0.307574391365051,31.9720706939697,5.0,0.104608587920666,4.01960706710815,0.216506347060204,0.142258897423744,0.163906037807465,0.104443646967411,0.0,1.0,1.39199995994568,0.0,8.66661834716797,4.0,0.899166882038116,1.0,2.6508875739645,4.0,0.2,2.65088748931885,11.9964008331299 -InChI%3D1S%2FC19H28O2%2Fc1-18-9-7-13%2820%2911-12%2818%293-4-14-15-5-6-17%2821%2919%2815%2C2%2910-8-16%2814%2918%2Fh3%2C13-16%2C20H%2C4-11H2%2C1-2H3,5.02609777450562,0.0,19.4902648925781,0.0721687823534012,3.8792,0.428855359554291,0.0,0.0,0.215203508734703,16.0060291290283,2.0,0.00141182879451662,5.22660779953003,0.327493518590927,0.974374115467072,0.223419904708862,0.701946496963501,2.0,0.0,3.03500008583069,1.08504247665405,35.328369140625,4.74687705456936,1.45172691345215,9.0,1.92627824019025,4.74687719345093,0.0,1.92627823352814,11.9884271621704 -InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,1.65096366405487,0.0,5.85380077362061,0.0,1.1594,0.0680413842201233,0.0,0.0,0.26639387011528,14.0092802047729,2.0,-0.0151079334318638,5.62202215194702,0.0240562614053488,0.20412415266037,0.0511917434632778,0.0518340393900871,5.0,0.0,0.0130000002682209,0.16666667163372,4.69235849380493,2.72222222222222,0.0972991585731506,0.0,1.70414201183432,2.72222232818604,0.0,1.70414197444916,11.9935121536255 -InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,0.0,0.0,0.0,0.0332,0.125,0.0,0.0,0.182889580726624,15.9977836608887,2.0,0.181732878088951,5.14009809494019,0.0416666679084301,0.0,0.0921870470046997,0.0,0.0,1.0,-0.379999995231628,0.0,0.0,2.22222222222222,0.60224449634552,0.0,1.33333333333333,2.22222232818604,0.0,1.33333337306976,11.9969358444214 -InChI%3D1S%2FC14H12FNO%2Fc1-10%2817%2916-14-8-4-12%285-9-14%2911-2-6-13%2815%297-3-11%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29,2.66940569877625,0.0,14.960919380188,0.0,4.1006,0.16666667163372,0.0,0.0,0.385465443134308,18.998405456543,2.0,-0.00164225057233125,4.0443320274353,0.0555555559694767,0.23848395049572,0.137534394860268,0.0506993904709816,10.0,0.0,1.80499994754791,0.0833333358168602,19.4121551513672,6.25,0.721975803375244,0.0,4.0,6.25,0.111111111111111,4.0,11.8500003814697 -InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,0.0,3.04182171821594,0.0,1.8042,0.102062076330185,1.0,1.0,0.338604807853699,15.9949178695679,3.0,-0.0200254693627357,3.33191919326782,0.0320750139653683,0.0589255653321743,0.0992481783032417,0.0143443830311298,6.0,0.0,0.620999991893768,0.117851130664349,8.16273975372314,4.0,0.337255388498306,0.0,2.28571428571429,4.0,0.2,2.28571438789368,11.8500003814697 -InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,1.55034387111664,0.907166600227356,5.89347696304321,0.069376029074192,0.8105,0.411866188049316,1.33748066425323,1.0,0.522581934928894,15.9989347457886,6.0,0.116700418293476,3.3716356754303,0.0809129029512405,0.523541152477264,0.34438556432724,0.0591005310416222,3.0,2.0,0.880999982357025,0.284517794847488,20.3727874755859,5.76,0.818957149982452,0.0,3.48444444444444,5.76000022888184,0.166666666666667,3.48444437980652,11.8999996185303 -InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0,0.0,0.0,0.0,0.622,0.70710676908493,0.0,3.0,0.160219207406044,31.9720726013184,4.0,-0.274789959192276,6.42700004577637,1.13841998577118,2.00969266891479,0.121969997882843,3.33132171630859,0.0,3.0,0.759999990463257,0.644337594509125,12.0,1.83673469387755,1.35672724246979,0.0,0.587695133149679,1.83673465251923,0.230769230769231,0.87791496515274,11.8999996185303 -InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,3.38654565811157,0.75394743680954,3.71151256561279,0.0952579379081726,2.8374,0.287457466125488,0.504717230796814,0.0,0.541943907737732,31.9720726013184,6.0,0.153337508440018,3.45917582511902,0.0902296081185341,0.464041620492935,0.277969568967819,0.106034249067307,3.0,2.0,1.28699994087219,0.25,31.4964447021484,5.76,0.065801776945591,0.0,3.48444444444444,5.76000022888184,0.166666666666667,3.48444437980652,11.9962921142578 -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%2C17H2,2.19251728057861,0.5,12.5101585388184,0.0,3.139,0.185395404696465,0.0,0.0,0.37700891494751,15.9959239959717,3.0,-0.101462237536907,4.8484673500061,0.0598527938127518,0.203614637255669,0.295127302408218,0.0484449155628681,12.0,0.0,3.10800004005432,0.19245009124279,22.2656688690186,8.3232,0.0698003470897675,0.0,5.12,8.32320022583008,0.25,5.11999988555908,11.8500003814697 -InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,1.0,0.5,4.29827976226807,0.0,2.1266,0.0833333358168602,0.0,0.0,0.44476717710495,16.0169315338135,1.0,-0.027259599417448,3.60853624343872,0.0277777779847383,0.107038088142872,0.189124897122383,0.0237628296017647,6.0,0.0,2.23900008201599,0.20412415266037,14.5417680740356,4.13265306122449,0.214712738990784,0.0,2.21453287197232,4.13265323638916,0.181818181818182,2.21453285217285,11.9989995956421 -InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.333333343267441,0.0,5.65685415267944,0.0,1.9433,0.0833333358168602,1.0,1.0,0.438044458627701,18.998405456543,3.0,-0.023359015583992,3.33049559593201,0.0277777779847383,0.131445854902267,0.123638525605202,0.0229216124862432,6.0,0.0,0.526000022888184,0.117851130664349,9.7445249557495,4.13265306122449,0.0886262655258179,0.0,2.5,4.13265323638916,0.181818181818182,2.5,11.8500003814697 -InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,22.3068714141846,0.0,38.9521408081055,0.0,5.75040000000001,0.368499606847763,0.0,0.0,0.582355678081512,31.9753112792969,20.0,-0.176460549235344,6.27501201629639,0.133306607604027,0.840221405029297,0.315759271383286,0.261664479970932,26.0,0.0,-2.98799991607666,2.30637145042419,149.746063232422,17.40234375,0.702939689159393,0.0,10.3834990593926,17.40234375,0.147540983606557,10.3834991455078,11.9989995956421 -InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.0,0.0,0.0,0.0,-0.1903,0.0,0.0,0.0,0.427677810192108,31.972677230835,3.0,0.0,5.29424524307251,0.0,0.0,0.169874057173729,0.0,0.0,0.0,0.0670000016689301,0.0,0.0,1.33333333333333,0.0121743176132441,0.0,0.0,1.33333337306976,0.0,,11.9993934631348 -InChI%3D1S%2FC32H40BrN5O5%2Fc1-16%282%2912-24-29%2840%2937-11-7-10-25%2837%2932%2842%2938%2824%2930%2841%2931%2843-32%2C17%283%294%2935-28%2839%2918-13-20-19-8-6-9-22-26%2819%2921%2827%2833%2934-22%2914-23%2820%2936%285%2915-18%2Fh6%2C8-9%2C13%2C16-18%2C23-25%2C34%2C42H%2C7%2C10-12%2C14-15H2%2C1-5H3%2C%28H%2C35%2C39%29,21.7924346923828,1.20855021476746,28.9527835845947,0.150193259119987,4.06100000000001,0.824619114398956,1.01408660411835,2.0,0.324302464723587,78.9183349609375,8.0,0.133059337735176,5.73564863204956,0.379350036382675,1.92423570156097,0.285049259662628,0.698858499526978,7.0,5.0,3.38199996948242,1.82215714454651,128.101608276367,11.3126101586284,2.71226978302002,6.0,4.74542758279783,11.3126106262207,0.102040816326531,4.74542760848999,11.9942388534546 -InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,1.65096366405487,0.666666686534882,5.8319354057312,0.125307783484459,2.8345,0.219416096806526,0.200000002980232,0.0,0.477977842092514,31.9720726013184,3.0,0.140568628907204,3.41803908348083,0.0778684094548225,0.389442652463913,0.277896583080292,0.0824442580342293,3.0,2.0,1.74300003051758,0.25,19.3852005004883,4.02216066481994,0.9606574177742,1.0,2.08333333333333,4.02216053009033,0.142857142857143,2.08333325386047,11.9885187149048 -InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.5,0.0,1.41421353816986,0.0353553406894207,-0.5666,0.260491460561752,1.41421353816986,1.0,0.482072830200195,16.0061416625977,6.0,-0.225979670882225,3.16333985328674,0.0460565350949764,0.300349175930023,0.413482546806335,0.0264359842985868,0.0,1.0,-0.976999998092651,0.117851130664349,7.98796224594116,2.72222222222222,0.133654549717903,0.0,1.46938775510204,2.72222232818604,0.111111111111111,1.4693877696991,11.9888429641724 -InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,0.0,0.0,0.0,0.0,1.8718,0.0,1.0,1.0,0.138475462794304,15.9949178695679,3.0,-0.0211227033287287,3.34996628761292,0.0,0.0,0.097317636013031,0.0,0.0,1.0,1.74500000476837,0.0,9.16273975372314,4.7603305785124,1.20506715774536,5.0,3.11111111111111,4.76033067703247,0.1,3.11111116409302,11.8999996185303 -InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,0.0,0.0,0.0,1.5182,0.0,0.0,0.0,0.694538116455078,19.0020332336426,0.0,0.112854935228825,2.44442057609558,0.0,0.0,0.436948537826538,0.0,0.0,0.0,2.26300001144409,0.0,0.0,1.63265306122449,0.490078747272491,0.0,5.33333333333333,1.63265311717987,0.2,5.33333349227905,11.9978256225586 -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%2C1-2H3,2.779865026474,0.0,15.9827899932861,0.0,3.4564,0.151374712586403,0.0,0.0,0.227620288729668,15.9959239959717,3.0,-0.00545046851038933,4.87375020980835,0.0518340393900871,0.286596477031708,0.102096647024155,0.0656057596206665,12.0,0.0,2.06800007820129,0.0833333358168602,21.4945526123047,7.69526627218935,1.793177485466,0.0,4.5,7.69526624679565,0.2,4.5,11.8500003814697 -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%2C1H3,13.8563365936279,0.0,15.9953508377075,0.0,2.3526,0.175925925374031,0.0,0.0,0.40111842751503,15.9959230422974,3.0,-0.0419346615672112,5.59734344482422,0.0642361119389534,0.445511013269424,0.19644983112812,0.129106134176254,9.0,0.0,0.479000002145767,0.601001560688019,34.3729400634766,4.83555555555556,0.20234315097332,0.0,1.98347107438017,4.83555555343628,0.0,1.98347103595734,11.9933423995972 -InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,2.52506470680237,0.0,13.6529321670532,0.0,4.6604,0.16666667163372,0.0,0.0,0.613397419452667,34.970157623291,0.0,-2.13390758290188e-05,6.30665922164917,0.0555555559694767,0.262891709804535,0.121443696320057,0.0907718539237976,10.0,0.0,2.96199989318848,0.0833333358168602,21.8069496154785,4.68,1.24512689581024e-05,0.0,2.75,4.67999982833862,0.0666666666666667,2.75,11.9985237121582 -InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.0,0.0,1.0,0.0,0.8747,0.0,0.0,1.0,0.171168550848961,16.0059261322021,2.0,-0.0183780789375305,4.32838153839111,0.0,0.0,0.278118669986725,0.0,0.0,0.0,0.698000013828278,0.16666667163372,5.66418409347534,3.9375,0.823475539684296,0.0,2.8125,3.9375,0.428571428571429,2.8125,11.9886980056763 -InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,0.0,0.0,0.0,0.257,0.0,0.0,0.0,0.297832548618317,16.0060234069824,2.0,-0.0898998230695724,3.27396249771118,0.0,0.0,0.228288814425468,0.0,1.0,0.0,-0.0439999997615814,0.0,1.77446901798248,4.0,9.51264489401638e-09,0.0,4.0,4.0,0.25,4.0,11.9888439178467 -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%2C6H2,1.0,0.0,6.88320255279541,0.0912870913743973,1.8378,0.253436774015427,1.0,1.0,0.248340055346489,15.9949188232422,4.0,-0.054858572781086,3.50734829902649,0.111313574016094,0.286596477031708,0.0949476137757301,0.10412809252739,2.0,2.0,0.165000006556511,0.136082768440247,16.0210056304932,4.48148148148148,1.04766643047333,3.0,2.08333333333333,4.48148155212402,0.142857142857143,2.08333325386047,11.9884614944458 -InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,0.0,0.0,-0.1611,0.0,2.37841415405273,1.0,0.473658055067062,16.0169334411621,5.0,-0.145895257592201,3.15979909896851,0.0,0.0,0.237160116434097,0.0,0.0,0.0,-0.790000021457672,0.16666667163372,11.8469696044922,4.7603305785124,0.949711680412292,0.0,4.48,4.76033067703247,0.444444444444444,4.48000001907349,11.9989995956421 -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%29,2.80396580696106,0.0,8.9062271118164,0.0430331490933895,1.2951,0.37359693646431,1.0,1.0,0.149986207485199,14.0089263916016,3.0,-0.0481136068701744,5.55966711044312,0.219020053744316,0.648104131221771,0.109640255570412,0.315344512462616,0.0,3.0,0.861999988555908,0.191638320684433,16.3570995330811,3.53875236294896,0.877125680446625,6.0,1.546875,3.53875231742859,0.0,1.546875,11.9944229125977 -InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.333333343267441,0.0,5.65685415267944,0.0,1.9222,0.0833333358168602,0.0,,0.416303128004074,34.9688529968262,1.0,-0.0010634494246915,5.52943229675293,0.0277777779847383,0.16666667163372,0.111129604279995,0.0475345477461815,6.0,0.0,0.901000022888184,0.0,4.11792278289795,2.52,0.00871196575462818,0.0,1.8,2.51999998092651,0.0,1.79999995231628,11.8500003814697 -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%2C1-3H3,6.53404712677002,0.0,29.4478054046631,0.0,4.579,0.287457466125488,0.0,1.0,0.239439532160759,15.9949216842651,1.0,0.134300261735916,5.54172658920288,0.0919278040528297,0.22488921880722,0.0761179253458977,0.0573041327297688,15.0,0.0,6.34200000762939,0.224513411521912,44.1624603271484,12.0,1.76222217082977,1.0,6.76,12.0,0.266666666666667,6.76000022888184,11.9932527542114 -InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,1.31037068367004,0.0,7.06555128097534,0.0,0.4815,0.0833333358168602,0.0,0.0,0.548040986061096,16.016996383667,2.0,0.0082709826529026,3.52197456359863,0.0277777779847383,0.096225045621395,0.266848087310791,0.0263114888221025,5.0,0.0,1.91999995708466,0.333333343267441,12.8229207992554,4.296875,1.5642288417439e-05,0.0,2.77777777777778,4.296875,0.166666666666667,2.77777767181396,11.9989995956421 -InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,0.0,1.0,0.0,0.7077,0.0,0.0,0.0,0.426812797784805,15.9979419708252,2.0,-0.00116690469440073,4.28852653503418,0.0,0.0,0.179498732089996,0.0,1.0,0.0,0.617999970912933,0.0,0.0,2.25,2.56277835433139e-05,0.0,4.0,2.25,0.25,4.0,11.9965486526489 -InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,0.0,0.0,2.14913988113403,0.0,1.4801,0.0833333358168602,1.0,1.0,0.147624477744102,16.0168170928955,3.0,-0.0169413592666388,3.34796524047852,0.0645497217774391,0.142258897423744,0.173909738659859,0.0934172347187996,0.0,1.0,1.27799999713898,0.117851130664349,6.16246128082275,3.2396694214876,0.737552106380463,4.0,1.70414201183432,3.23966932296753,0.111111111111111,1.70414197444916,11.9989995956421 -InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.0,0.0,0.0,0.0,0.7614,0.0,0.0,0.0,0.329015552997589,16.0059242248535,1.0,0.0135728493332863,3.37411117553711,0.0,0.0,0.22631847858429,0.0,2.0,0.0,0.816999971866608,0.0,1.33209192752838,4.0,0.142684757709503,0.0,4.0,4.0,0.25,4.0,11.988787651062 -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%29,5.45069169998169,0.0,13.6788063049316,0.0456435456871986,1.7829,0.283505767583847,1.88988161087036,1.0,0.256283342838287,15.9949207305908,5.0,-0.0286766160279512,4.85898208618164,0.102765679359436,0.469534516334534,0.163799896836281,0.146612524986267,5.0,2.0,1.74800002574921,0.330933094024658,35.5445671081543,7.51300728407908,1.55899429321289,2.0,3.50459707950243,7.51300716400146,0.217391304347826,3.50459718704224,11.8500003814697 -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%2C1-2H3,0.333333343267441,0.0,7.41553068161011,0.117851130664349,1.2942,0.20412415266037,0.63245552778244,2.0,0.309605836868286,31.9720726013184,3.0,0.0686743706464767,5.79819917678833,0.108178533613682,0.117851130664349,0.109193965792656,0.04837891086936,6.0,2.0,1.11800003051758,0.0833333358168602,24.8352375030518,7.55555555555556,1.33384573459625,0.0,4.89795918367347,7.55555534362793,0.315789473684211,4.89795923233032,11.9883604049683 -InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.0,0.0,0.81649661064148,0.0,0.4321,0.0,1.0,1.0,0.427709370851517,18.998405456543,5.0,-0.0157875139266253,3.18545818328857,0.0,0.0,0.233528703451157,0.0,0.0,0.0,0.479000002145767,0.16666667163372,10.5847434997559,4.83950617283951,0.520087659358978,0.0,3.55555555555556,4.83950614929199,0.5,3.55555558204651,11.9989995956421 -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,3.34162521362305,0.0,15.6241292953491,0.0,6.4955,0.16666667163372,0.0,0.0,0.628135502338409,34.9729804992676,0.0,0.012772997841239,6.19721698760986,0.0555555559694767,0.262891709804535,0.306619226932526,0.095069095492363,10.0,0.0,4.05600023269653,0.38490018248558,55.3243217468262,6.18549346016647,1.69161534309387,0.0,3.98615916955017,6.18549346923828,0.15,3.98615908622742,11.9985179901123 -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%29,1.19055080413818,0.0,7.64750289916992,0.0,-1.8507,0.136082768440247,0.872871577739716,2.0,0.425545006990433,15.9979333877563,6.0,0.321773022413254,4.39067077636719,0.0500000007450581,0.368390560150146,0.283178865909576,0.0781284347176552,0.0,2.0,-1.40199995040894,0.0,25.8980331420898,7.1358024691358,1.36022317409515,1.0,5.12,7.13580226898193,0.2,5.11999988555908,11.994402885437 -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%2C1-2H3,0.333333343267441,1.10520946979523,5.67068290710449,0.0,2.3943,0.0833333358168602,1.0,1.0,0.36912876367569,31.9720726013184,6.0,-0.00254242424853146,3.18716621398926,0.0277777779847383,0.125,0.297354847192764,0.0518641658127308,5.0,0.0,-0.549000024795532,0.348461717367172,24.6576347351074,6.80529300567108,0.879221975803375,0.0,5.0176,6.80529308319092,0.352941176470588,5.01760005950928,11.9989995956421 -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%29,10.5928373336792,0.0,16.8899765014648,0.0,3.9196,0.184249803423882,0.0,0.0,0.520677864551544,31.9735279083252,9.0,0.0686078891158104,5.8050422668457,0.0666533038020134,0.438664078712463,0.315589606761932,0.149838209152222,12.0,0.0,-0.305999994277954,1.18675184249878,68.7629470825195,8.859375,0.331658512353897,0.0,5.25777777777778,8.859375,0.129032258064516,5.25777769088745,11.9989995956421 -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%2C1-6H3,28.4149227142334,2.34948968887329,35.1200637817383,0.0416666679084301,4.3232,0.492096543312073,0.333333343267441,1.0,0.199548572301865,16.0029983520508,9.0,0.250449061393738,4.87895727157593,0.277948379516602,1.11555051803589,0.293956637382507,0.577194035053253,10.0,3.0,2.32800006866455,0.862055361270905,100.837020874023,14.6319444444444,2.98032379150391,7.0,6.43681025275899,14.6319446563721,0.204081632653061,6.43681001663208,11.8999996185303 -InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,2.38110160827637,0.0,8.30252838134766,0.0,2.6662,0.151374712586403,0.333333343267441,0.0,0.493363291025162,15.9959211349487,1.0,-0.031903263181448,3.77670311927795,0.0455728359520435,0.24254684150219,0.210926845669746,0.0585863515734673,7.0,1.0,2.7039999961853,0.259679704904556,18.100040435791,4.02216066481994,0.118865594267845,0.0,1.92,4.02216053009033,0.0714285714285714,1.91999995708466,11.8500003814697 -InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,2.38110160827637,0.0,1.31037068367004,0.0527046285569668,0.2911,0.207336157560349,3.39886260032654,3.0,0.298611283302307,16.0169353485107,9.0,-0.0859729424118996,3.36930584907532,0.102627165615559,0.325655966997147,0.244878560304642,0.118362203240395,0.0,1.0,-0.568000018596649,0.420386165380478,29.5326690673828,6.07438016528926,1.3691189289093,1.0,3.02972651605232,6.07438039779663,0.3125,3.02972650527954,11.9989995956421 -InChI%3D1S%2FC15H11NO2%2Fc1-9%2817%2916-10-6-7-12-11-4-2-3-5-13%2811%2915%2818%2914%2812%298-10%2Fh2-8H%2C1H3%2C%28H%2C16%2C17%29,8.90736103057861,0.0,17.4995098114014,0.03125,3.5059,0.396968424320221,0.0,0.0,0.379420399665833,15.9959230422974,3.0,0.000485346652567387,4.79007482528687,0.136760577559471,0.71921294927597,0.19425031542778,0.194826200604439,9.0,0.0,1.26800000667572,0.323801517486572,27.3249225616455,5.17479191438763,0.344310343265533,0.0,2.4,5.17479181289673,0.05,2.40000009536743,11.8500003814697 -InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,3.07406187057495,0.0,14.4929752349854,0.0,4.816,0.16666667163372,0.0,0.0,0.392829418182373,31.9720726013184,6.0,0.00239838822744787,4.76491069793701,0.0555555559694767,0.201184466481209,0.206789791584015,0.0730179771780968,12.0,0.0,-0.245000004768372,0.622008442878723,39.6570434570312,8.39273356401384,1.64150857925415,0.0,5.5,8.39273357391357,0.166666666666667,5.5,11.9961776733398 -InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,0.0,0.0,0.0,0.0,5.3007,0.0,1.0,1.0,0.106442339718342,16.0168190002441,3.0,-0.0256960652768612,3.14575481414795,0.0,0.0,0.173629969358444,0.0,0.0,0.0,6.7649998664856,0.0,14.6644620895386,15.0588235294118,1.02360343933105,12.0,15.0,15.0588235855103,0.823529411764706,15.0,11.9989995956421 -InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,0.0,0.81649661064148,0.0,-0.5451,0.0,1.0,1.0,0.380809158086777,16.0169315338135,6.0,-0.0194794684648514,3.2210738658905,0.0,0.0,0.233517661690712,0.0,0.0,0.0,-0.857999980449677,0.16666667163372,10.0438623428345,4.83950617283951,0.567327439785004,0.0,3.55555555555556,4.83950614929199,0.5,3.55555558204651,11.9989995956421 -InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,0.0,3.04182171821594,0.0,1.995,0.102062076330185,0.0,,0.320923089981079,12.1500682830811,0.0,-1.5397899915115e-05,5.76818132400513,0.0320750139653683,0.102062076330185,0.0899037942290306,0.0320750139653683,5.0,0.0,2.47399997711182,0.0,1.0,2.34375,0.104593388736248,0.0,1.5,2.34375,0.0,1.5,11.8500003814697 -InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,7.17539262771606,2.11227893829346,14.7560434341431,0.0,1.1616,0.0,0.0,1.0,0.298738658428192,16.0066528320312,6.0,0.0978848561644554,5.13697290420532,0.0,0.0,0.294287651777267,0.0,3.0,2.0,1.02699995040894,1.18995404243469,56.3021469116211,9.46745562130178,1.94008803367615,3.0,5.51770095793419,9.46745586395264,0.0,5.51770114898682,11.9884271621704 -InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,0.0,0.0,0.0,,0.7317,,1.0,0.0,0.246300488710403,15.9949159622192,2.0,0.00920144189149141,3.32837200164795,,,0.125091403722763,,0.0,0.0,0.23199999332428,,0.0,2.25,0.28780397772789,0.0,4.0,2.25,0.0,4.0,11.9938325881958 -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%29,0.685006737709045,0.0,10.6466913223267,0.0,2.0432,0.0833333358168602,0.0,1.0,0.432191401720047,34.970157623291,3.0,0.125722497701645,3.77535319328308,0.0277777779847383,0.107038088142872,0.258930623531342,0.0320644564926624,5.0,0.0,3.21099996566772,0.0833333358168602,30.6373195648193,9.8336483931947,0.773686528205872,3.0,6.81656804733728,9.83364868164062,0.473684210526316,6.81656789779663,11.9985179901123 -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%29,2.67269611358643,0.0,5.61932992935181,0.0684653222560883,2.455,0.287457466125488,1.5,1.0,0.433631271123886,31.9720726013184,7.0,-0.151890367269516,3.32342195510864,0.137453347444534,0.397697448730469,0.259288936853409,0.165573254227638,4.0,1.0,1.67499995231628,0.25,25.2457790374756,5.55765595463138,0.389075338840485,0.0,3.02972651605232,5.55765581130981,0.176470588235294,3.02972650527954,11.9962682723999 -InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.0,0.0,1.0,0.0645497217774391,0.7088,0.235702261328697,0.5,1.0,0.284387171268463,31.972677230835,3.0,-0.0210218951106071,6.20124530792236,0.151152268052101,0.117851130664349,0.14726722240448,0.0866025388240814,0.0,1.0,-0.0450000017881393,0.16666667163372,0.0,1.85185185185185,0.493934690952301,0.0,0.96,1.85185182094574,0.0,0.959999978542328,11.9985370635986 -InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,3.14734530448914,0.5,11.1401453018188,0.0,2.7624,0.151374712586403,0.0,0.0,0.374451279640198,15.995922088623,3.0,-0.0879223123192787,4.77080821990967,0.0518340393900871,0.251375645399094,0.283342331647873,0.0675251036882401,8.0,0.0,2.29200005531311,0.136082768440247,18.9928302764893,5.36507936507936,0.842664301395416,0.0,2.76543209876543,5.36507940292358,0.125,2.76543211936951,11.8500003814697 -InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,1.65096366405487,0.447213590145111,6.89817905426025,0.0294627826660872,1.1209,0.234708055853844,0.0,0.0,0.31705766916275,15.996919631958,3.0,-0.0559304244816303,4.73680686950684,0.0580769516527653,0.330230087041855,0.215978667140007,0.058547168970108,6.0,1.0,1.14199995994568,0.0833333358168602,7.77074480056763,2.56,0.103418245911598,0.0,1.2409972299169,2.55999994277954,0.0,1.24099719524384,11.8500003814697 -InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,0.0,3.04182171821594,0.0,2.34,0.102062076330185,0.0,,0.511838614940643,34.9688529968262,0.0,-0.000310150673612952,5.88618183135986,0.0320750139653683,0.102062076330185,0.101906009018421,0.0363696478307247,6.0,0.0,1.60399997234344,0.0,2.95173740386963,2.34375,1.15243965481682e-08,0.0,1.5,2.34375,0.0,1.5,11.8500003814697 -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%29,2.12515473365784,0.0,5.34212827682495,0.246399641036987,1.2275,0.367851138114929,0.0,0.0,0.306292772293091,31.9742660522461,11.0,0.00632217526435852,5.40211343765259,0.284187465906143,0.308222562074661,0.14423705637455,0.277662605047226,0.0,2.0,-0.250999987125397,0.117851130664349,36.0811233520508,8.44444444444444,1.50394523143768,1.0,5.7315296566077,8.44444465637207,0.380952380952381,5.731529712677,11.9985609054565 -InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,1.0,0.0,2.40685200691223,0.0,-1.51,0.0,0.0,0.0,0.371608406305313,31.9720706939697,3.0,0.0223692487925291,4.083909034729,0.0,0.0,0.295259267091751,0.0,0.0,0.0,-1.49500000476837,0.235702261328697,10.4474334716797,5.76,0.864783704280853,2.0,5.53086419753086,5.76000022888184,0.555555555555556,5.53086423873901,11.9963550567627 -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%29,18.88157081604,0.0,39.8838005065918,0.0,8.5472,0.427491962909698,0.0,0.0,0.491827338933945,31.9730758666992,16.0,-0.193650022149086,5.68001699447632,0.147771224379539,0.787201344966888,0.298490583896637,0.211281001567841,30.0,0.0,1.7610000371933,1.34550678730011,117.219635009766,18.0697278911565,0.273743450641632,0.0,10.5024005486968,18.0697269439697,0.157894736842105,10.5024003982544,11.8500003814697 -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%29,1.20342600345612,0.111111111938953,11.4403142929077,0.0322748608887196,1.7483,0.417703211307526,1.4633172750473,2.0,0.20018270611763,15.9959297180176,5.0,-0.06329395622015,4.3419451713562,0.176365107297897,0.490369111299515,0.165755107998848,0.154757931828499,5.0,2.0,1.05599999427795,0.117851130664349,31.1003189086914,11.1111111111111,1.27687621116638,4.0,6.84297520661157,11.1111106872559,0.285714285714286,6.84297513961792,11.8999996185303 -InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.0,0.0,2.74635624885559,0.0,0.4597,0.20412415266037,0.0,2.0,0.288850516080856,31.973072052002,6.0,0.335050463676453,5.98605394363403,0.0912870913743973,0.131094351410866,0.148180171847343,0.0787234753370285,0.0,2.0,0.188999995589256,0.117851130664349,27.5719432830811,5.915,0.980409979820251,0.0,3.5,5.91499996185303,0.1875,3.5,11.8999996185303 -InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,0.0,1.0,0.0,1.7485,0.0,0.0,0.0,0.360846072435379,12.1100559234619,0.0,-7.99172357801581e-06,5.24886846542358,0.0,0.0,0.0612239465117455,0.0,1.0,0.0,2.34800004959106,0.0,0.0,2.25,0.12094546854496,0.0,4.0,2.25,0.25,4.0,11.8900003433228 -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%2C1-3H3,5.68821859359741,2.16654777526855,9.94646644592285,0.127240225672722,-0.240499999999999,0.383276641368866,0.0,1.0,0.261363714933395,16.0008010864258,6.0,-0.0446508452296257,5.16755723953247,0.225366085767746,0.594116032123566,0.296647399663925,0.301487296819687,1.0,3.0,0.0179999992251396,2.18678307533264,53.1272735595703,6.06375,1.81449615955353,3.0,2.80612244897959,6.06374979019165,0.0,2.80612254142761,11.9961776733398 -InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,3.30192732810974,0.0,5.65685415267944,0.0,2.194,0.0555555559694767,0.0,0.0,0.208208575844765,14.0030784606934,1.0,0.000671955232974142,5.95733261108398,0.020833333954215,0.222222223877907,0.0673320740461349,0.0745281279087067,3.0,0.0,1.5,0.333333343267441,6.33237028121948,2.93877551020408,0.211572408676147,0.0,1.75,2.93877553939819,0.0,1.75,11.8900003433228 -InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,0.5,0.5,0.0,0.693,0.0,0.0,0.0,0.29079258441925,16.0060234069824,2.0,-0.0115832202136517,3.58210253715515,0.0,0.0,0.336067348718643,0.0,0.0,0.0,0.694000005722046,0.0,2.33209204673767,3.2,0.13107393682003,0.0,5.33333333333333,3.20000004768372,0.4,5.33333349227905,11.988787651062 -InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,0.75,0.0,4.32674884796143,0.0,-6.879,0.0,0.0,1.0,0.562045335769653,16.0007858276367,6.0,0.63241720199585,3.88559365272522,0.0,0.0,0.292727530002594,0.0,0.0,0.0,-1.79100000858307,0.0,18.9851036071777,6.45333333333333,0.74176812171936,0.0,8.33333333333333,6.45333337783813,0.5,8.33333301544189,11.9963550567627 -InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,4.32963848114014,0.0,9.28120708465576,0.0430331490933895,1.6035,0.348110347986221,1.0,1.0,0.132180988788605,14.0089273452759,3.0,-0.0502743944525719,5.57931518554688,0.20159113407135,0.713029801845551,0.109662301838398,0.365496009588242,0.0,3.0,1.15900003910065,0.275377541780472,19.3570995330811,3.7856,1.36918663978577,5.0,1.64571428571429,3.78559994697571,0.0,1.6457142829895,11.994402885437 -InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,0.0,0.0,0.0,0.0,1.552,0.0,1.0,1.0,0.519272208213806,19.0004081726074,3.0,0.0863198786973953,3.09465622901917,0.0,0.0,0.40356320142746,0.0,0.0,0.0,1.57299995422363,0.0,13.9435024261475,4.0,0.750228106975555,0.0,5.53086419753086,4.0,0.444444444444444,5.53086423873901,11.9989995956421 -InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,0.333333343267441,0.0,2.82842707633972,0.0,-1.0504,0.0,1.0,1.0,0.294144928455353,15.9987049102783,5.0,0.0491924658417702,3.73891568183899,0.0,0.0,0.279163718223572,0.0,0.0,0.0,-0.247999995946884,0.0,10.9928302764893,5.625,0.866386651992798,2.0,7.90123456790123,5.625,0.4,7.90123462677002,11.9963550567627 -InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,0.598408460617065,0.0,5.5662636756897,0.0559016987681389,1.5092,0.16666667163372,1.21644043922424,1.0,0.399609208106995,19.001256942749,6.0,0.115501619875431,3.13346838951111,0.0645284727215767,0.165963649749756,0.422291845083237,0.0581285208463669,0.0,1.0,1.34500002861023,0.0,25.2930908203125,9.20918367346939,1.60832858085632,4.0,9.58579881656805,9.20918369293213,0.428571428571429,9.58579921722412,11.9974336624146 -InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,3.53277564048767,0.0,5.11154460906982,0.0,3.3524,0.0555555559694767,0.0,,0.666126132011414,34.9710578918457,1.0,-0.0263081453740597,5.6944317817688,0.020833333954215,0.222222223877907,0.150100141763687,0.0801852867007256,6.0,0.0,2.46600008010864,0.272165536880493,36.3255653381348,2.93877551020408,6.18614626191061e-09,0.0,1.75,2.93877553939819,0.0,1.75,11.9985628128052 -InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,0.5,1.41421353816986,0.0416666679084301,-0.0667,0.0,0.0,0.0,0.278877586126328,15.9977836608887,2.0,-0.0431030578911304,3.26224732398987,0.0,0.0,0.263769000768661,0.0,0.0,1.0,-0.138999998569489,0.0,0.0,1.0,0.35489821434021,1.0,0.444444444444444,1.0,0.0,0.444444447755814,11.9970207214355 -InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,7.24288654327393,0.0,10.8201303482056,0.0416666679084301,2.4371,0.361111104488373,0.0,0.0,0.290859013795853,14.0050926208496,1.0,-0.041881013661623,5.82257175445557,0.160207107663155,0.667927622795105,0.110833071172237,0.256880134344101,5.0,2.0,1.28199994564056,0.358304977416992,18.1909141540527,3.7856,1.26833164691925,1.0,1.64571428571429,3.78559994697571,0.0,1.6457142829895,11.8500003814697 -InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,4.84204006195068,0.0,11.6942844390869,0.0279508493840694,1.327,0.451723903417587,0.0,0.0,0.43255278468132,15.995924949646,5.0,0.0194474253803492,4.56927442550659,0.14139948785305,0.84148120880127,0.186427906155586,0.20923838019371,7.0,2.0,1.80200004577637,0.836019217967987,23.8272018432617,5.080078125,0.598296284675598,0.0,2.49215792320173,5.080078125,0.0476190476190476,2.49215793609619,11.9989995956421 -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%2C1-2H3,6.86643552780151,0.0,20.1967220306396,0.0721687823534012,1.5576,0.42502373456955,0.0,0.0,0.352949559688568,15.9989414215088,5.0,0.0700110420584679,4.53787565231323,0.33823236823082,1.11664521694183,0.19003514945507,0.772049725055695,5.0,0.0,1.02100002765656,1.78144609928131,60.4200325012207,6.25,1.94034457206726,6.0,2.48601989116157,6.25,0.0689655172413793,2.48601984977722,11.8999996185303 -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%29,6.07259321212769,0.0,11.3806419372559,0.102062076330185,3.182,0.274971663951874,0.400000005960464,0.0,0.50331711769104,31.9720726013184,4.0,-0.0291728228330612,4.10147190093994,0.148484319448471,0.544827580451965,0.209605023264885,0.181132480502129,7.0,2.0,3.32699990272522,0.414266437292099,32.5471611022949,5.78,0.141044348478317,1.0,2.88,5.78000020980835,0.0952380952380952,2.88000011444092,11.9962186813354 -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%2C7-10H2,6.07259321212769,0.181818187236786,16.6691360473633,0.102062076330185,3.6913,0.377033710479736,1.06365919113159,1.0,0.401812672615051,31.9720726013184,5.0,0.108117580413818,4.11079978942871,0.182595908641815,0.580272614955902,0.209620893001556,0.181140303611755,7.0,3.0,3.39000010490417,0.441638320684433,43.5204277038574,7.70914127423823,0.521800935268402,1.0,3.75887573964497,7.70914125442505,0.111111111111111,3.75887584686279,11.9943323135376 -InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.0,0.0,1.0,0.0,-3.0218,0.0,0.0,0.0,0.326460838317871,15.9982576370239,2.0,0.049066536128521,3.3654956817627,0.0,0.0,0.292110592126846,0.0,0.0,0.0,-3.34999990463257,0.0,0.0,2.25,0.284937620162964,0.0,4.0,2.25,0.25,4.0,11.9966878890991 -InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.5,0.0,1.41421353816986,0.0288675129413605,1.1599,0.248005643486977,0.81649661064148,0.0,0.338658332824707,15.9959201812744,2.0,0.0779091194272041,3.56071877479553,0.0706449747085571,0.318447262048721,0.23879100382328,0.0652283281087875,0.0,1.0,0.834999978542328,0.350732952356339,9.60148525238037,2.93877551020408,0.207541689276695,0.0,1.55017301038062,2.93877553939819,0.1,1.55017304420471,11.993597984314 -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,0.0,0.0,0.0,0.937809228897095,5.8616,3.41489005088806,0.0,0.0,0.852740228176117,34.9789161682129,0.0,-0.516125321388245,9.5758123397827,3.85983943939209,10.5035638809204,0.226789236068726,12.4850835800171,0.0,0.0,5.97900009155273,5.76606512069702,257.476348876953,2.22222222222222,1.65480923652649,2.0,0.473372781065089,2.22222232818604,0.0,0.473372787237167,11.9985313415527 -InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,0.0,0.0,0.0,0.2294,0.0,1.0,1.0,0.196308359503746,16.0168151855469,3.0,-0.0309791192412376,2.82572150230408,0.0,0.0,0.173324480652809,0.0,0.0,0.0,-0.275000005960464,0.0,0.0,2.25,0.291076570749283,0.0,4.0,2.25,0.25,4.0,11.9989995956421 -InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.0,0.0,0.0,0.0,0.7793,0.0,0.0,3.0,0.15451654791832,30.973762512207,4.0,-0.39861935377121,4.56174325942993,0.0,0.0,0.273273646831512,0.0,0.0,0.0,-0.560999989509583,1.28867518901825,12.0,3.6,1.81323862075806,0.0,1.97530864197531,3.59999990463257,0.3,1.9753086566925,11.9935503005981 -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%29,2.38110160827637,0.0,1.31037068367004,0.0589255653321743,0.0689000000000001,0.151374712586403,1.59054148197174,1.0,0.195306822657585,16.0059280395508,6.0,-0.118189662694931,4.4594988822937,0.0558150969445705,0.243120849132538,0.29493373632431,0.0539997443556786,0.0,1.0,-1.98099994659424,0.20412415266037,16.5437164306641,5.0242214532872,1.05901026725769,1.0,3.32409972299169,5.02422142028809,0.230769230769231,3.32409977912903,11.988697052002 -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%2C1-2H3,8.10690975189209,1.09162104129791,31.6506214141846,0.0721687823534012,5.41540000000001,0.508357048034668,0.0,1.0,0.40368464589119,34.969856262207,7.0,0.226067692041397,4.55031681060791,0.366010159254074,1.22368335723877,0.261738836765289,0.80411422252655,10.0,0.0,4.6230001449585,1.86477935314178,96.721534729004,14.6319444444444,3.15994763374329,9.0,6.95155709342561,14.6319446563721,0.270833333333333,6.95155715942383,11.8999996185303 -InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,9.1254653930664,0.0,5.24148273468018,0.0,4.04356,0.0370370373129845,0.0,0.0,0.769979119300842,34.9720077514648,2.0,-0.168950691819191,4.90178108215332,0.015625,0.200526431202888,0.162714838981628,0.0864933356642723,4.0,0.0,2.40599989891052,0.536491930484772,65.2825164794922,4.68,1.99367811148932e-09,0.0,2.02040816326531,4.67999982833862,0.0,2.02040815353394,11.9985437393188 -InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,0.25,0.0,2.30940103530884,0.0,-0.2686,0.0,1.0,1.0,0.255994826555252,16.0169315338135,5.0,0.0711429193615913,3.36466026306152,0.0,0.0,0.173882409930229,0.0,0.0,0.0,-0.773000001907349,0.0,13.7676706314087,5.625,0.845616459846497,2.0,6.4,5.625,0.5,6.40000009536743,11.9989995956421 -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%2C4-5H2,6.08364343643188,0.0,15.7143325805664,0.0625,3.3698,0.315235257148743,0.0,0.0,0.367126077413559,15.995922088623,0.0,-0.00350326765328646,3.88489055633545,0.148308381438255,0.563661098480225,0.162112727761269,0.219811335206032,5.0,0.0,4.86499977111816,0.348110347986221,23.4911079406738,3.7856,0.373649597167969,3.0,1.55555555555556,3.78559994697571,0.0588235294117647,1.55555558204651,11.8500003814697 -InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.0,0.0,1.63299322128296,0.0,0.1149,0.0,1.41421353816986,1.0,0.430080145597458,34.9693794250488,6.0,3.78514705516864e-05,3.394291639328,0.0,0.0,0.236419677734375,0.0,0.0,0.0,-0.291000008583069,0.117851130664349,17.660062789917,7.63888888888889,1.1208975315094,0.0,5.32544378698225,7.63888883590698,0.545454545454545,5.32544374465942,11.9985771179199 -InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,0.5,0.5,0.0,0.5157,0.0,0.0,0.0,0.374754905700684,15.9982585906982,3.0,-0.0234279092401266,3.96614265441895,0.0,0.0,0.294877767562866,0.0,0.0,0.0,0.9200000166893,0.0,2.49827718734741,3.2,0.535639047622681,0.0,5.33333333333333,3.20000004768372,0.4,5.33333349227905,11.9965486526489 -InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.0,0.0,2.0,0.0,0.7952,0.0,0.0,0.0,0.153021097183228,15.9974174499512,1.0,-0.000477831112220883,4.48481035232544,0.0,0.0,0.0952931940555573,0.0,0.0,1.0,0.628000020980835,0.0,0.0,1.0,0.60888797044754,2.0,0.326530612244898,1.0,0.2,0.639999985694885,11.9969358444214 -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%29,8.46354866027832,0.365148365497589,17.9404563903809,0.144337564706802,4.3926,0.23814482986927,0.0,0.0,0.347248166799545,34.970157623291,4.0,0.271440804004669,5.00184106826782,0.124648496508598,0.378629595041275,0.277164787054062,0.174257785081863,6.0,1.0,2.28600001335144,0.393634557723999,53.2008895874023,9.27392257121987,1.05041015148163,7.0,5.04166666666667,9.27392292022705,0.185185185185185,5.04166650772095,11.9985103607178 -InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,0.333333343267441,0.0,5.65685415267944,0.0,1.8856,0.0833333358168602,0.0,0.0,0.536074280738831,16.0168724060059,4.0,-0.00091782386880368,3.33899903297424,0.0277777779847383,0.117851130664349,0.130157008767128,0.0263114888221025,6.0,0.0,0.319999992847443,0.0,7.66073846817017,4.0,0.0248905885964632,0.0,2.28571428571429,4.0,0.2,2.28571438789368,11.9989995956421 -InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.0,0.333333343267441,0.0,0.0,0.4091,0.102062076330185,1.0,1.0,0.351857006549835,15.9977855682373,4.0,0.0549362823367119,3.03827881813049,0.0304290316998959,0.0721687823534012,0.115471802651882,0.0136082759127021,2.0,1.0,0.449000000953674,0.0,3.83036923408508,3.11111111111111,0.247107610106468,0.0,1.8,3.11111116409302,0.125,1.79999995231628,11.9969358444214 -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%2C1H3,14.6705207824707,0.0,31.6515140533447,0.0625,5.5532,0.406472027301788,0.0,0.0,0.369623750448227,12.1502876281738,0.0,0.000320661813020706,6.62159824371338,0.181236639618874,0.912756025791168,0.127383857965469,0.351989060640335,9.0,0.0,6.13399982452393,0.477210491895676,36.0,5.0,0.127051696181297,2.0,1.92627824019025,5.0,0.0,1.92627823352814,11.8500003814697 -InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.333333343267441,0.0,5.65685415267944,0.0,2.2021,0.0833333358168602,0.894427180290222,1.0,0.487722098827362,16.0168724060059,5.0,-0.0244550108909607,3.34645557403564,0.0277777779847383,0.107038088142872,0.130207613110542,0.0248451996594667,6.0,0.0,0.275000005960464,0.117851130664349,11.9931087493896,4.88888888888889,0.128573402762413,0.0,2.77777777777778,4.88888883590698,0.25,2.77777767181396,11.9989995956421 -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%2C1-6H2,6.08364343643188,0.0,11.8415718078613,0.0,-1.0058,0.803452134132385,0.0,3.0,0.19577531516552,15.9959239959717,5.0,0.191740557551384,5.47773933410645,0.312860637903214,1.49169266223907,0.216424211859703,0.475481152534485,6.0,3.0,0.744000017642975,0.437474399805069,36.8404197692871,3.74609781477627,0.382519096136093,0.0,1.41964689904934,3.74609780311584,0.15,1.86555624008179,11.8999996185303 -InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.5,0.5,2.70160007476807,0.0,1.7617,0.0,0.0,0.0,0.267310976982117,15.9959182739258,2.0,-0.0329196527600288,4.29299449920654,0.0,0.0,0.262033939361572,0.0,1.0,0.0,2.18600010871887,0.0,9.66045951843262,5.76,0.718576014041901,1.0,7.0,5.76000022888184,0.555555555555556,7.0,11.8900003433228 -InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,3.38654565811157,0.75394743680954,5.87101554870605,0.113077633082867,3.9848,0.287457466125488,0.338061690330505,0.0,,31.9720726013184,5.0,0.298081129789352,3.3925347328186,0.107108667492867,0.464041620492935,0.475094169378281,0.111772589385509,0.0,2.0,2.45199990272522,0.86237245798111,36.2425765991211,6.40582726326743,,4.0,4.25,6.40582704544067,0.19047619047619,4.25,11.9974594116211 -InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,4.24264049530029,0.0,6.87156677246094,0.0372678004205227,2.8514,0.347716152667999,0.0,1.0,0.511453926563263,34.9710578918457,4.0,-0.0228299684822559,5.94171857833862,0.184332758188248,0.615596115589142,0.356682658195496,0.278502225875854,2.0,1.0,2.26799988746643,0.36982524394989,39.1493873596191,4.3491124260355,1.49439382553101,2.0,2.48828125,4.34911251068115,0.117647058823529,2.48828125,11.9985370635986 -InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.0,0.0,-0.00140000000000001,0.0,0.0,0.0,0.277060925960541,15.9979410171509,1.0,0.0,3.31247305870056,0.0,0.0,0.0669408664107323,0.0,0.0,0.0,-0.0759999975562096,0.0,0.0,2.0,0.350041717290878,0.0,0.0,2.0,0.0,0.0,11.9966878890991 -InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,7.17539262771606,1.90000247955322,17.0301761627197,0.127240225672722,0.2374,0.383276641368866,0.0,1.0,0.289336502552032,16.0066509246826,6.0,0.0416607372462749,4.92150735855103,0.225366085767746,0.594116032123566,0.360632508993149,0.301487296819687,2.0,3.0,0.137999996542931,0.97556185722351,53.9104270935059,7.935,2.11416697502136,4.0,3.70408163265306,7.93499994277954,0.037037037037037,3.70408153533936,11.9884386062622 -InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,1.89484846591949,0.0,14.0599384307861,0.0,2.518,0.16666667163372,0.0,0.0,0.327383369207382,14.0040864944458,2.0,-0.000353586976416409,5.60770702362061,0.0555555559694767,0.262891709804535,0.102058783173561,0.0598527938127518,10.0,0.0,0.824000000953674,0.0833333358168602,12.3323707580566,4.68,0.322547316551208,0.0,2.75,4.67999982833862,0.0666666666666667,2.75,11.8500003814697 -InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,0.0,0.0,37.7282447814941,0.0,5.1616,0.33791571855545,0.0,0.0,0.623442113399506,31.9753131866455,22.0,-0.193183839321136,5.71229553222656,0.125863581895828,0.937020421028137,0.315780818462372,0.275738030672073,26.0,0.0,-2.71399998664856,2.54207372665405,158.181365966797,17.8752,2.78673362731934,0.0,10.52734375,17.8752002716064,0.142857142857143,10.52734375,11.9989995956421 -InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,6.25644588470459,0.0,27.5189113616943,0.0,3.7987,0.25,0.0,0.0,0.364592224359512,14.0051031112671,3.0,-0.000790099904406816,5.68897008895874,0.0833333358168602,0.394337564706802,0.102252848446369,0.087630569934845,15.0,0.0,1.83599996566772,0.16666667163372,30.498556137085,7.71349862258953,1.23724496364594,0.0,4.30839002267574,7.71349859237671,0.0833333333333333,4.30839014053345,11.8500003814697 -InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.0,0.0,2.82842707633972,0.125,1.3906,0.102062076330185,0.0,0.0,0.2638278901577,15.9949159622192,2.0,-0.00680893799290061,3.92024755477905,0.0559016987681389,0.102062076330185,0.0718577355146408,0.025000000372529,1.0,0.0,0.593999981880188,0.0,2.66418385505676,2.34375,0.403383105993271,4.0,1.18518518518519,2.34375,0.0,1.1851851940155,11.8999996185303 -InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,1.53261888027191,0.0,12.3619976043701,0.0,2.6433,0.16666667163372,0.0,0.0,0.331167280673981,15.9949188232422,3.0,-0.00412372127175331,5.53635358810425,0.0555555559694767,0.284517794847488,0.114693038165569,0.054755475372076,12.0,0.0,0.757000029087067,0.0,12.9965543746948,5.36507936507936,0.804634392261505,0.0,3.5,5.36507940292358,0.125,3.5,11.8500003814697 -InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,7.24288654327393,0.0,13.9315013885498,0.0255155190825462,3.1768,0.361111104488373,0.0,0.0,0.333909809589386,15.995922088623,3.0,0.0094079002737999,4.99670886993408,0.107536673545837,0.651655793190002,0.135807350277901,0.147457033395767,10.0,1.0,1.4539999961853,0.309489458799362,22.214204788208,4.3491124260355,0.0660123378038406,0.0,1.86121256391527,4.34911251068115,0.0555555555555556,1.86121261119843,11.8500003814697 -InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.5,0.0,8.07939052581787,0.0,3.5061,0.20412415266037,1.0,1.0,0.372076988220215,15.9949188232422,2.0,-0.0115553196519613,3.80658984184265,0.0641500279307365,0.117851130664349,0.0995872169733047,0.0286887660622597,12.0,0.0,1.51699995994568,0.136082768440247,20.3254795074463,5.915,1.11783456802368,0.0,2.98224852071006,5.91499996185303,0.1875,2.98224854469299,11.8500003814697 -InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,3.96540641784668,0.0,11.106315612793,0.0,2.0042,0.136082768440247,0.0,0.0,0.326712608337402,14.0040845870972,2.0,0.00240391958504915,6.12990617752075,0.0481125228106976,0.310875236988068,0.126750335097313,0.0796118155121803,8.0,0.0,0.129999995231628,0.248005643486977,12.9971113204956,3.39506172839506,0.0128740556538105,0.0,1.5625,3.3950617313385,0.0,1.5625,11.8500003814697 -InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,0.0,1.0,0.0,1.2465,0.0,0.0,0.0,0.284452795982361,16.0009727478027,2.0,-0.00616778479889035,3.80328798294067,0.0,0.0,0.0421749949455261,0.0,1.0,0.0,0.680999994277954,0.0,1.33209192752838,3.2,0.567797183990479,1.0,3.0,3.20000004768372,0.2,3.0,11.9989995956421 -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%2C1-4H3,3.34162521362305,0.0,15.6241292953491,0.0,3.0496,0.16666667163372,0.0,2.0,0.313491523265839,15.9949197769165,3.0,0.0119398981332779,5.53189325332642,0.0555555559694767,0.19245009124279,0.192921474575996,0.0526229776442051,11.0,0.0,2.06800007820129,0.52578341960907,25.660737991333,7.31985731272295,1.0676097869873,0.0,4.25,7.31985712051392,0.19047619047619,4.25,11.9933195114136 -InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,0.0,0.0,0.0,0.2052,0.0,0.0,0.0,0.373507589101791,16.0059242248535,1.0,0.0,2.80404543876648,0.0,0.0,0.203633710741997,0.0,0.0,0.0,0.333999991416931,0.0,0.0,2.0,0.224088802933693,0.0,0.0,2.0,0.0,0.0,11.9889106750488 -InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.0,0.0,0.0,0.0,2.1072,0.0,0.0,0.0,0.577633440494537,34.9701538085938,0.0,0.0,4.52524709701538,0.0,0.0,0.332567781209946,0.0,0.0,0.0,2.33200001716614,0.0,0.0,1.0,0.576955020427704,0.0,0.0,1.0,0.0,,11.998706817627 -InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.0,0.0,0.0,0.0,1.5424,0.0,1.0,1.0,0.22734896838665,16.0168724060059,4.0,-0.0127619644626975,3.39210867881775,0.0,0.0,0.173760071396828,0.0,0.0,0.0,1.08200001716614,0.0,11.6610174179077,9.09090909090909,1.09631586074829,4.0,7.43801652892562,9.09090900421143,0.727272727272727,7.43801641464233,11.9989995956421 -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%29,2.18224716186523,0.0,8.42557334899902,0.0,1.0488,0.0833333358168602,0.0,0.0,0.238825067877769,15.9949188232422,4.0,0.006625821813941,4.97613048553467,0.0277777779847383,0.107038088142872,0.231248423457146,0.0335307456552982,4.0,0.0,1.24899995326996,0.117851130664349,19.3254795074463,7.35,1.25466728210449,1.0,5.26446280991736,7.34999990463257,0.375,5.26446294784546,11.8900003433228 -InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,0.0,3.04182171821594,0.0,1.7526,0.102062076330185,0.0,,0.267757564783096,14.0030784606934,1.0,0.00376169686205685,5.90784358978271,0.0320750139653683,0.0589255653321743,0.098161906003952,0.0143443830311298,6.0,0.0,1.56099998950958,0.16666667163372,5.16618537902832,3.2396694214876,0.16821326315403,0.0,2.0,3.23966932296753,0.111111111111111,2.0,11.8500003814697 -InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,7.27411651611328,0.766309440135956,11.7452392578125,0.0510310381650925,2.5478,0.264777004718781,0.0,0.0,0.254676550626755,15.9989681243896,4.0,0.19925431907177,4.2405104637146,0.0985360145568848,0.499433964490891,0.266964972019196,0.138155624270439,4.0,2.0,0.837999999523163,0.247193872928619,27.4274806976318,4.3491124260355,0.386420637369156,3.0,1.86121256391527,4.34911251068115,0.0555555555555556,1.86121261119843,11.996711730957 -InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.0,0.0,0.81649661064148,0.0,0.6486,0.0,1.0,1.0,0.385706603527069,15.9982604980469,5.0,-0.10156112164259,3.31612133979797,0.0,0.0,0.254269123077393,0.0,1.0,0.0,0.465999990701675,0.16666667163372,9.32448959350586,4.83950617283951,0.767327725887299,0.0,3.55555555555556,4.83950614929199,0.5,3.55555558204651,11.9964609146118 -InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.0,0.70710676908493,1.0,0.0,1.1462,0.0,1.0,1.0,0.2624651491642,16.0169315338135,5.0,-0.165701419115067,3.20642113685608,0.0,0.0,0.362631142139435,0.0,0.0,0.0,0.732999980449677,0.117851130664349,12.2096767425537,5.76,0.568992376327515,0.0,3.70247933884298,5.76000022888184,0.555555555555556,3.70247936248779,11.9989995956421 -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%29,3.08133912086487,0.666666686534882,5.67444372177124,0.113077633082867,3.6422,0.287457466125488,0.458566069602966,0.0,,31.9720726013184,5.0,0.211335301399231,3.43521189689636,0.111281804740429,0.474854648113251,0.277918189764023,0.113859154284,1.0,2.0,3.02099990844727,0.25,28.7197265625,6.43786982248521,,4.0,3.99583766909469,6.43787002563477,0.210526315789474,3.99583768844604,11.8900003433228 -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%29,16.7636432647705,0.957248628139496,17.8811626434326,0.0,1.8128,0.202978551387787,0.0,0.0,0.484017461538315,34.9688529968262,7.0,-0.0242920722812414,4.46844434738159,0.0709505453705788,0.422605067491531,0.312695205211639,0.132178902626038,8.0,1.0,2.51600003242493,0.625762522220612,62.662036895752,9.87128177393186,1.94662773609161,4.0,5.3890306122449,9.87128162384033,0.166666666666667,5.38903045654297,11.9966526031494 -InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.0,0.0,2.0,0.0,-1.0472,0.0,1.0,1.0,0.339697539806366,16.0169315338135,5.0,0.0158358979970217,3.11078596115112,0.0,0.0,0.173623979091644,0.0,0.0,0.0,-1.65600001811981,0.0,7.93730115890503,4.83950617283951,0.926511824131012,1.0,4.5,4.83950614929199,0.5,4.5,11.9989995956421 -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%29,6.63197565078735,0.0,6.98857831954956,0.0279508493840694,1.2375,0.381648242473602,0.877205312252045,1.0,0.287875652313232,14.0147838592529,4.0,0.0310797151178122,5.75795888900757,0.107306219637394,0.715386986732483,0.164086848497391,0.158119574189186,7.0,2.0,1.47300004959106,0.393802672624588,22.0494575500488,4.03292181069959,0.15127058327198,0.0,1.76454293628809,4.03292179107666,0.0,1.76454293727875,11.9884147644043 -InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,0.0,0.0,0.0,0.7472,0.0,0.0,0.0,0.480742543935776,78.91943359375,2.0,-0.313291847705841,5.10343742370605,0.0,0.0,0.0948595255613327,0.0,0.0,0.0,1.20200002193451,0.0,81.4804611206055,3.92,1.19923341274261,0.0,2.0,3.92000007629395,0.5,2.0,11.9988565444946 -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%2C7-10H2,6.07259321212769,0.0,16.6691360473633,0.102062076330185,2.5807,0.274971663951874,1.06365919113159,1.0,0.427394717931747,31.9720726013184,6.0,0.124416038393974,4.09605979919434,0.136952355504036,0.521347045898438,0.209699988365173,0.158318534493446,7.0,2.0,2.37199997901917,0.441638320684433,48.5167007446289,9.27392257121987,1.29408717155457,1.0,4.6464,9.27392292022705,0.259259259259259,4.646399974823,11.9989995956421 -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%29,2.52506470680237,0.942809045314789,3.69772696495056,0.0634834766387939,1.1736,0.321975260972977,0.365148365497589,0.0,,16.0169982910156,4.0,0.292658805847168,3.3565993309021,0.0643191561102867,0.435857951641083,0.277996480464935,0.060931321233511,0.0,2.0,1.59899997711182,0.25,17.7090358734131,4.24489795918367,,3.0,2.34319526627219,4.24489784240723,0.133333333333333,2.34319519996643,11.9989995956421 -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%29,0.825481832027435,0.793700516223907,5.47991371154785,0.0840206891298294,0.648,0.352559179067612,1.33748066425323,1.0,,16.0170001983643,5.0,0.205719798803329,3.3496081829071,0.0795777291059494,0.385379761457443,0.278241068124771,0.0529007539153099,0.0,2.0,1.52999997138977,0.284517794847488,17.0448513031006,5.55765595463138,1.08292472362518,3.0,3.25,5.55765581130981,0.176470588235294,3.25,11.9989995956421 -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%2C2-5H3,8.32371044158936,2.91478443145752,15.4479932785034,0.0,1.5084,0.0,0.0,1.0,0.316319644451141,16.0068950653076,7.0,0.22231836616993,4.2905216217041,0.0,0.0,0.295939773321152,0.0,4.0,2.0,1.22800004482269,1.00134527683258,67.9626083374023,11.0394808004327,2.22578096389771,2.0,6.49108367626886,11.0394811630249,0.1,6.49108362197876,11.9884052276611 -InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,0.69598,0.0,0.0,0.0,0.34395158290863,14.0499544143677,1.0,-0.00327045749872923,3.51580190658569,0.0,0.0,0.312460422515869,0.0,1.0,0.0,0.319999992847443,0.0,0.0,3.0,4.61337745782942e-10,0.0,4.0,3.0,0.0,4.0,11.9530916213989 -InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,0.0,1.0,0.0,1.9249,0.0,0.0,0.0,0.483124136924744,34.9693794250488,0.0,-0.000162440846906975,5.42349481582642,0.0,0.0,0.114273779094219,0.0,2.0,0.0,1.68900001049042,0.0,0.0,2.25,2.46658837568248e-05,0.0,4.0,2.25,0.25,4.0,11.9985990524292 -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%29,2.52506470680237,0.666666686534882,5.69378614425659,0.159020692110062,2.2471,0.321975260972977,0.200000002980232,0.0,,31.9720726013184,3.0,0.132507562637329,3.41176962852478,0.159856364130974,0.435857951641083,0.277895539999008,0.137766435742378,0.0,2.0,1.60199999809265,0.25,20.5513858795166,4.24489795918367,,4.0,2.34319526627219,4.24489784240723,0.133333333333333,2.34319519996643,11.9989995956421 -InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,1.0,0.0,4.29827976226807,0.0,1.2774,0.0833333358168602,0.0,0.0,0.253498077392578,15.9949169158936,2.0,0.0456021428108215,4.79683923721313,0.0277777779847383,0.142258897423744,0.092901661992073,0.027377737686038,6.0,0.0,0.564000010490417,0.117851130664349,5.66446256637573,3.2396694214876,0.0994619578123093,0.0,1.70414201183432,3.23966932296753,0.111111111111111,1.70414197444916,11.9935121536255 -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%2C1-6H2,1.5,0.0,5.66964483261108,0.0,-4.0104,0.0680413842201233,3.57165241241455,3.0,0.361738532781601,16.000804901123,12.0,-1.50678479671478,4.46432781219482,0.0111803403124213,0.117851130664349,0.215169817209244,0.0149999996647239,0.0,1.0,-3.11100006103516,0.25,44.124927520752,9.9039780521262,0.620647549629211,0.0,5.0,9.90397834777832,0.428571428571429,5.0,11.9962682723999 -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%29,3.53414916992188,0.0,12.8350505828857,0.0,3.1476,0.151374712586403,0.0,0.0,0.315765827894211,16.0060291290283,5.0,0.0260024257004261,4.72460412979126,0.0518340393900871,0.302046418190002,0.282760590314865,0.0709469616413116,11.0,0.0,1.78699994087219,0.117851130664349,23.8792247772217,7.85204081632653,0.993167042732239,0.0,5.37890625,7.85204076766968,0.142857142857143,5.37890625,11.9884796142578 -InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.0,0.0,0.0,0.0,4.5205,0.0,1.0,1.0,0.143660083413124,16.0168190002441,3.0,-0.0256960652768612,3.14563846588135,0.0,0.0,0.173610404133797,0.0,0.0,0.0,5.6269998550415,0.0,12.6644620895386,13.0666666666667,0.814102292060852,10.0,13.0,13.0666666030884,0.8,13.0,11.9989995956421 -InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.0,0.0,1.464,0.0,0.0,0.0,0.609490990638733,34.9701538085938,0.0,0.0248940158635378,5.09803342819214,0.0,0.0,0.110870480537415,0.0,0.0,0.0,1.74000000953674,0.0,0.0,3.0,0.395277500152588,0.0,4.0,3.0,0.333333333333333,4.0,11.998706817627 -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%2C1-3H3,16.5081443786621,0.737787961959839,3.63971734046936,0.0,1.721,0.0925925895571709,0.0,0.0,0.343340933322906,15.9989309310913,5.0,-0.401315569877625,5.10836315155029,0.0352668538689613,0.35532808303833,0.203970283269882,0.113163016736507,2.0,1.0,2.54999995231628,0.738833427429199,39.9677352905273,5.17479191438763,1.04432439804077,1.0,2.28435455086258,5.17479181289673,0.0,2.28435444831848,11.8900003433228 -InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,17.2629127502441,0.0,14.0497217178345,0.0,1.5788,0.16573129594326,0.0,0.0,0.449281543493271,15.9999971389771,5.0,-0.101228602230549,5.21570014953613,0.0614449754357338,0.453905135393143,0.198165521025658,0.116451077163219,10.0,0.0,0.976000010967255,0.656827688217163,43.3010635375977,5.080078125,6.07482870691456e-05,0.0,2.08601177003169,5.080078125,0.0,2.08601188659668,11.9961957931519 -InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,5.29611921310425,0.0,9.65257549285889,0.0279508493840694,1.5341,0.39694020152092,0.63245552778244,1.0,0.330725699663162,14.0060968399048,3.0,-0.0541943870484829,5.75915718078613,0.114389039576054,0.666987478733063,0.158499091863632,0.155846387147903,7.0,2.0,1.74300003051758,0.393802672624588,19.5232849121094,3.7856,0.09832201898098,0.0,1.55555555555556,3.78559994697571,0.0,1.55555558204651,11.8500003814697 -InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,0.793700516223907,0.0,11.0710687637329,0.0,1.2413,0.185395404696465,0.63245552778244,2.0,0.204030156135559,15.9949207305908,3.0,0.0527611821889877,4.75959014892578,0.0526229776442051,0.176776692271233,0.109253264963627,0.0420931950211525,8.0,1.0,1.04499995708466,0.0833333358168602,25.8277587890625,9.20918367346939,1.37276375293732,0.0,5.9504132231405,9.20918369293213,0.318181818181818,5.9504132270813,11.9883184432983 -InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,5.8963303565979,0.0,14.9440269470215,0.0,5.9672,0.136082768440247,0.0,0.0,0.689757466316223,34.9720077514648,0.0,-0.0354336723685265,6.36515235900879,0.0481125228106976,0.350732952356339,0.129345774650574,0.133165210485458,10.0,0.0,3.69400000572205,0.248005643486977,51.0394058227539,5.10416666666667,1.07666301727295,0.0,2.83111111111111,5.10416650772095,0.0588235294117647,2.83111119270325,11.9985237121582 -InChI%3D1S%2FC18H25NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,7.17539262771606,1.90000247955322,17.0301761627197,0.127240225672722,0.317300000000001,0.383276641368866,0.0,1.0,0.264148861169815,16.0066509246826,6.0,0.0275149717926979,4.87631988525391,0.225366085767746,0.594116032123566,0.360350370407104,0.301487296819687,2.0,3.0,0.5,0.97556185722351,53.9104270935059,7.935,2.23220276832581,4.0,3.70408163265306,7.93499994277954,0.037037037037037,3.70408153533936,11.9884386062622 -InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.0,0.0,0.0,0.0,0.8676,0.102062076330185,1.0,1.0,0.310822695493698,15.9949169158936,3.0,-0.0205103885382414,3.23502898216248,0.0527046285569668,0.0721687823534012,0.0997780188918114,0.0235702265053988,2.0,1.0,0.501999974250793,0.0,3.83036923408508,3.11111111111111,0.607633352279663,1.0,1.8,3.11111116409302,0.125,1.79999995231628,11.8999996185303 -InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,2.45254445075989,0.81649661064148,14.4015293121338,0.0,4.3374,0.16666667163372,0.0,0.0,0.37376195192337,34.9688529968262,3.0,0.163060948252678,4.57387161254883,0.0555555559694767,0.23848395049572,0.293601423501968,0.0706150457262993,10.0,0.0,2.96399998664856,0.576132595539093,28.2801055908203,7.51300728407908,1.4884774684906,0.0,4.73338203067933,7.51300716400146,0.227272727272727,4.73338222503662,11.8500003814697 -InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,1.0,0.0,4.29827976226807,0.0,-0.3149,0.102062076330185,0.0,0.0,0.34739887714386,15.9949178695679,4.0,0.0307378731667995,4.60374212265015,0.0248451996594667,0.0589255653321743,0.244296982884407,0.0124225998297334,2.0,1.0,-1.71599996089935,0.117851130664349,8.49511051177979,4.0,0.289373338222504,0.0,2.28571428571429,4.0,0.2,2.28571438789368,11.8500003814697 -InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,9.47722816467285,0.0,47.9925193786621,0.0,8.3504,0.416666656732559,0.0,2.0,0.319957554340363,31.9730758666992,8.0,0.011536018922925,6.05090713500977,0.138888895511627,0.489859610795975,0.296151638031006,0.173610210418701,25.0,0.0,2.83800005912781,1.36602544784546,93.827537536621,18.5562130177515,1.5466810464859,0.0,11.2753019575177,18.5562133789062,0.222222222222222,11.2753019332886,11.9932041168213 -InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,7.17539262771606,2.34654211997986,17.0301761627197,0.127240225672722,0.136600000000001,0.498593986034393,0.0,0.0,,16.0009498596191,7.0,-0.00929171871393919,4.8781156539917,0.277311682701111,0.846446871757507,0.296488493680954,0.393492609262466,2.0,3.0,-1.13999998569489,1.089315533638,57.0169906616211,7.78799351000541,,4.0,3.68,7.78799343109131,0.0357142857142857,3.6800000667572,11.9943132400513 -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%29,13.0609722137451,0.0,25.0386791229248,0.0,4.2066,0.25,0.0,0.0,0.577166736125946,31.9743843078613,12.0,0.112716481089592,5.59167242050171,0.0902777761220932,0.534966230392456,0.315462589263916,0.179156795144081,16.0,0.0,-1.82099997997284,1.54825413227081,97.7815780639648,10.285,1.83533120155334,0.0,6.02770083102493,10.2849998474121,0.131578947368421,6.02770090103149,11.9989995956421 -InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,1.0,0.0,6.08555364608765,0.0,1.7579,0.268728733062744,0.0,0.0,0.323588132858276,15.9974184036255,1.0,0.000579445681069046,5.11977910995483,0.087630569934845,0.294627815485001,0.106728918850422,0.0826685503125191,5.0,1.0,1.00499999523163,0.0833333358168602,5.66418409347534,2.31952662721893,0.362268000841141,1.0,0.996539792387543,2.31952667236328,0.1,1.27999997138977,11.9967775344849 -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%29,2.38110160827637,0.0,1.07456994056702,0.0,0.6209,0.0680413842201233,0.0,0.0,0.288783252239227,34.9693794250488,3.0,-0.39618182182312,5.2450704574585,0.0180421955883503,0.164266422390938,0.209974110126495,0.0365953594446182,0.0,1.0,2.18400001525879,0.0,25.4038944244385,5.77777777777778,0.799967169761658,1.0,4.38781163434903,5.77777767181396,0.142857142857143,4.3878116607666,11.9985437393188 -InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,3.96540641784668,0.0,3.61440801620483,0.0,-0.7802,0.0,0.0,0.0,0.532410979270935,78.91943359375,4.0,0.00106764759402722,5.58353137969971,0.0,0.0,0.11297070235014,0.0,0.0,0.0,-0.272000014781952,0.383276641368866,41.906608581543,5.61224489795918,1.04273819923401,4.0,3.515625,5.61224508285522,0.454545454545455,3.515625,11.9988508224487 -InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.333333343267441,0.200000002980232,5.65685415267944,0.0,1.4008,0.0833333358168602,0.0,,0.363566845655441,15.9959182739258,2.0,-0.00613918621093035,4.66280746459961,0.0277777779847383,0.142258897423744,0.120789863169193,0.0237628296017647,6.0,0.0,0.975000023841858,0.0,4.66418409347534,3.2396694214876,0.0944031327962875,0.0,2.0,3.23966932296753,0.111111111111111,2.0,11.8500003814697 -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%29,1.75078201293945,0.5,13.2383785247803,0.0,3.7262,0.185395404696465,0.0,0.0,0.472507685422897,34.9688529968262,3.0,-0.0358856171369553,4.82572317123413,0.0598527938127518,0.176031038165092,0.277588784694672,0.0614234358072281,10.0,0.0,3.01500010490417,0.380039840936661,38.7749366760254,7.31985731272295,1.80138278007507,0.0,3.81440443213296,7.31985712051392,0.19047619047619,3.81440448760986,11.8500003814697 -InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,0.0,1.0,0.0,2.1489,0.0,0.0,0.0,0.363407015800476,34.9693794250488,0.0,-0.00710728205740452,5.41268491744995,0.0,0.0,0.0883190557360649,0.0,0.0,0.0,1.71300005912781,0.0,0.0,2.25,0.261908501386642,0.0,4.0,2.25,0.0,4.0,11.9985990524292 -InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,0.0,0.0,2.57,0.0,1.0,1.0,0.14347842335701,16.0168170928955,3.0,-0.0211941730231047,3.38467359542847,0.0,0.0,0.173747673630714,0.0,0.0,0.0,2.42499995231628,0.0,10.3289251327515,8.1,0.853930294513702,4.0,6.4,8.10000038146973,0.7,6.40000009536743,11.9989995956421 -InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.0,0.666666686534882,0.0,0.0,-1.0124,0.0,0.0,0.0,0.229227438569069,15.9987010955811,3.0,0.228310003876686,3.68357276916504,0.0,0.0,0.0921628996729851,0.0,0.0,0.0,-1.39800000190735,0.0,3.66418385505676,6.0,0.471582323312759,0.0,6.0,6.0,0.666666666666667,6.0,11.9964618682861 -InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.965489387512207,0.0,6.29469060897827,0.0,2.0001,0.0833333358168602,,,0.369284301996231,15.9959192276001,3.0,-0.00854060240089893,4.69335746765137,0.0277777779847383,0.142258897423744,0.137440055608749,0.0248451996594667,6.0,0.0,0.61599999666214,0.0,9.16246128082275,4.13265306122449,0.483025163412094,0.0,3.26530612244898,4.13265323638916,0.0909090909090909,3.26530623435974,11.8500003814697 -InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,0.965489387512207,0.0,1.5,0.0,0.8494,0.0,1.41421353816986,1.0,0.395531445741653,34.9693794250488,6.0,-0.127821713685989,3.60582327842712,0.0,0.0,0.238308697938919,0.0,0.0,0.0,0.270999997854233,0.232307806611061,25.4611034393311,6.45333333333333,1.02502167224884,1.0,5.33333333333333,6.45333337783813,0.416666666666667,5.33333349227905,11.9985628128052 -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%29,0.965489387512207,0.142857149243355,6.74402570724487,0.0,2.6932,0.0833333358168602,0.0,0.0,0.249470084905624,15.9982614517212,3.0,-0.00526176439598203,4.70232963562012,0.0277777779847383,0.117851130664349,0.161129385232925,0.0237628296017647,6.0,0.0,1.36000001430511,0.0,13.1624612808228,5.671875,0.444171845912933,0.0,4.1522491349481,5.671875,0.230769230769231,4.15224933624268,11.9962491989136 -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%29,4.39421653747559,0.0,11.9949750900269,0.0,2.3888,0.136082768440247,0.0,1.0,0.466634839773178,34.9688529968262,5.0,-0.082136370241642,4.62834453582764,0.0767608880996704,0.311449229717255,0.311654657125473,0.2112747579813,5.0,1.0,1.42700004577637,0.854316294193268,52.4821090698242,6.62993572084481,1.63039898872375,1.0,3.85484830458061,6.62993574142456,0.136363636363636,3.85484838485718,11.9961957931519 -InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.0,0.0,2.20812511444092,0.0,0.489099999999999,0.0,0.0,0.0,0.20982725918293,15.9982614517212,2.0,-0.00447875773534179,3.72104740142822,0.0,0.0,0.278729856014252,0.0,0.0,0.0,2.89299988746643,0.0,10.8303689956665,11.0769230769231,1.1329597234726,9.0,13.0909090909091,11.0769233703613,0.769230769230769,13.0909090042114,11.9962329864502 -InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,0.793700516223907,0.0,9.12838077545166,0.0,4.168,0.185395404696465,0.365148365497589,1.0,0.331206530332565,14.0050954818726,3.0,-0.00840331241488457,5.974524974823,0.0598527938127518,0.179206877946854,0.103802911937237,0.0391895808279514,12.0,0.0,3.12299990653992,0.16666667163372,16.1632976531982,6.80529300567108,1.26984477043152,0.0,4.30178326474623,6.80529308319092,0.166666666666667,4.30178308486938,11.8500003814697 -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%29,2.52506470680237,1.55976951122284,3.69772696495056,0.0544331036508083,1.4666,0.321975260972977,0.365148365497589,0.0,0.210933685302734,16.0170707702637,5.0,0.301262348890305,3.33990859985352,0.0515597760677338,0.435857951641083,0.335358798503876,0.0492051392793655,0.0,2.0,0.672999978065491,0.25,17.874942779541,4.24489795918367,,3.0,2.34319526627219,4.24489784240723,0.133333333333333,2.34319519996643,11.9989995956421 -InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,1.0,0.0,4.29827976226807,0.0,0.851,0.0833333358168602,0.0,0.0,0.358156621456146,14.0092792510986,2.0,0.007046930026263,5.67403602600098,0.0277777779847383,0.16666667163372,0.0639757141470909,0.0320750139653683,6.0,0.0,-0.167999997735023,0.16666667163372,2.33237051963806,2.52,0.0154129872098565,0.0,1.48760330578512,2.51999998092651,0.0,1.48760330677032,11.9935512542725 -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%2C1-5H3,3.51675915718079,0.5,17.9223556518555,0.0,3.2375,0.20412415266037,0.0,1.0,0.257540702819824,15.9959268569946,2.0,0.00131367926951498,4.36907863616943,0.0641500279307365,0.102062076330185,0.258716732263565,0.0320750139653683,10.0,0.0,4.98299980163574,0.733593225479126,53.8232002258301,10.518626734843,3.48651432991028,4.0,5.51770095793419,10.518627166748,0.333333333333333,5.51770114898682,11.8500003814697 -InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.333333343267441,0.0,1.41421353816986,0.0,1.1186,0.0,1.0,1.0,0.337056964635849,15.9982604980469,5.0,-0.0836131647229195,3.37362122535706,0.0,0.0,0.253991484642029,0.0,0.0,0.0,0.92900002002716,0.16666667163372,11.4906749725342,4.7603305785124,0.930290102958679,0.0,4.48,4.76033067703247,0.444444444444444,4.48000001907349,11.9963998794556 -InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,0.333333343267441,2.82842707633972,0.039283711463213,1.0921,0.102062076330185,0.0,0.0,,16.0007247924805,2.0,0.13036136329174,3.51624727249146,0.0226804614067078,0.102062076330185,0.203258097171783,0.00925925932824612,0.0,1.0,1.057000041008,0.0,2.66418385505676,2.34375,,3.0,1.18518518518519,2.34375,0.142857142857143,1.1851851940155,11.9939661026001 -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%29,2.10257887840271,0.0,10.9631490707397,0.0,-0.1265,0.0833333358168602,0.0,1.0,0.38536873459816,34.9698524475098,3.0,0.148728415369987,4.10146331787109,0.0277777779847383,0.107038088142872,0.295597225427628,0.0320644564926624,5.0,0.0,-0.565999984741211,0.319035589694977,31.9696884155273,9.03125,1.03798806667328,2.0,5.87755102040816,9.03125,0.421052631578947,5.87755107879639,11.9962062835693 -InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.5,0.0,4.1601676940918,0.0,2.3218,0.0589255653321743,0.0,0.0,0.249256014823914,15.9949169158936,1.0,0.0151210743933916,4.75880908966064,0.0360843911767006,0.235702261328697,0.155949324369431,0.122984565794468,2.0,0.0,1.98199999332428,0.0,10.3283681869507,2.56,0.993223190307617,2.0,2.28571428571429,2.55999994277954,0.0,2.28571438789368,11.8999996185303 -InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,12.5511426925659,0.0,17.4492378234863,0.0,5.8558,0.168957859277725,0.0,0.0,0.481194794178009,31.9735279083252,9.0,-0.113961592316628,6.39494514465332,0.0629317909479141,0.491633713245392,0.317825496196747,0.171208724379539,11.0,0.0,2.15599989891052,1.34128963947296,66.1468048095703,9.0944,2.71760058403015,0.0,5.50676378772112,9.09440040588379,0.125,5.50676393508911,11.9989995956421 -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%29,7.18623638153076,0.0,0.0,0.0729166641831398,0.5641,0.588782012462616,0.0,0.0,0.848227441310883,34.9739608764648,4.0,-0.171507894992828,5.2109375,0.54183828830719,2.0444324016571,0.267359584569931,1.89923989772797,2.0,0.0,1.2849999666214,2.50982856750488,129.548065185547,4.01388888888889,1.41030502319336,1.0,1.36979785969084,4.01388883590698,0.1,1.36979782581329,11.9985370635986 -InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.0,0.0,1.34123075008392,0.0,2.0429,0.0,1.0,1.0,0.301969438791275,15.9982614517212,5.0,-0.0830141082406044,3.36379647254944,0.0,0.0,0.253991901874542,0.0,0.0,0.0,2.33899998664856,0.16666667163372,12.4906749725342,7.63888888888889,0.953942775726318,4.0,6.25,7.63888883590698,0.636363636363636,6.25,11.996319770813 -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%29,0.965489387512207,0.0,3.63971734046936,0.0,-2.3458,0.0,1.41421353816986,1.0,0.394261330366135,15.9992923736572,7.0,-0.0804552808403969,3.21732497215271,0.0,0.0,0.295271992683411,0.0,0.0,0.0,-3.08800005912781,0.402368932962418,14.9889516830444,8.18685121107266,1.39449977874756,3.0,6.9757785467128,8.18685150146484,0.5,6.97577857971191,11.996319770813 -InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,2.38110160827637,0.0,7.18623638153076,0.0,3.4349,0.122617043554783,1.0,0.0,0.259056210517883,,3.0,0.00809386279433966,,0.0439152084290981,0.297409504652023,,0.100574560463428,6.0,1.0,1.06299996376038,0.484410911798477,25.4913864135742,4.10763888888889,0.722951054573059,0.0,1.96875,4.10763883590698,0.0625,1.96875, -InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,1.65096366405487,0.0,10.6178750991821,0.0,2.422,0.151374712586403,0.0,0.0,0.38981169462204,14.0030794143677,1.0,-0.000175877154106274,5.73497915267944,0.0518340393900871,0.282117545604706,0.123880438506603,0.0737416818737984,8.0,0.0,1.67700004577637,0.0833333358168602,8.33237075805664,3.1640625,0.00695415772497654,0.0,1.6,3.1640625,0.0,1.60000002384186,11.8500003814697 -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,2.52506470680237,0.666666686534882,10.1808624267578,0.0628882050514221,3.0257,0.411054402589798,0.577350258827209,0.0,0.473658680915833,15.9969272613525,3.0,0.150061786174774,3.42927932739258,0.104837149381638,0.671273171901703,0.27791365981102,0.120751820504665,7.0,3.0,2.58500003814697,0.358304977416992,24.3769435882568,4.93827160493827,6.55795083730482e-05,0.0,2.29072315558802,4.93827152252197,0.105263157894737,2.29072308540344,11.9884147644043 -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%2C1-5H3,9.73582553863525,0.5,38.9654388427734,0.0833333358168602,10.4663,0.47696790099144,0.0,1.0,0.261978417634964,34.969856262207,3.0,0.133353546261787,4.8863673210144,0.399425983428955,1.06582605838776,0.262490808963776,0.893241763114929,7.0,0.0,4.80000019073486,1.10567438602448,87.629867553711,15.48,4.11373949050903,12.0,7.84765625,15.4799995422363,0.291666666666667,7.84765625,11.8999996185303 -InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,4.83240985870361,0.0,3.96671056747437,0.0,-2.8439,0.0,1.41421353816986,1.0,0.395383298397064,16.0016536712646,10.0,-0.0366232059895992,3.26925539970398,0.0,0.0,0.236468508839607,0.0,0.0,0.0,-3.41100001335144,0.510085582733154,30.858377456665,8.99173553719008,1.47960102558136,4.0,5.68047337278106,8.99173545837402,0.470588235294118,5.68047332763672,11.9962921142578 -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%2C1-2H3,3.30192732810974,0.0,11.9529457092285,0.0294627826660872,3.7177,0.222222223877907,0.0,0.0,0.18447770178318,15.9989385604858,5.0,0.398305952548981,5.0154275894165,0.0548540242016315,0.312285453081131,0.15946426987648,0.0733043998479843,4.0,1.0,3.28099989891052,0.16666667163372,30.9851036071777,12.3688888888889,1.34846448898315,4.0,7.42439737034332,12.3688888549805,0.52,7.42439746856689,11.8900003433228 -InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.0,0.0,0.0,0.111803397536278,0.7015,0.102062076330185,1.0,1.0,0.224911570549011,15.9949169158936,3.0,-0.0246056914329529,3.12324786186218,0.0500000007450581,0.102062076330185,0.097747191786766,0.020412415266037,0.0,1.0,0.46000000834465,0.0,2.66418385505676,2.34375,0.459586054086685,2.0,1.18518518518519,2.34375,0.142857142857143,1.1851851940155,11.8999996185303 -InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.0,0.333333343267441,0.0,0.0,0.6331,0.102062076330185,1.0,1.0,0.274273335933685,15.9977855682373,4.0,0.0417371280491352,3.01718497276306,0.0456435456871986,0.0721687823534012,0.0981993824243546,0.020412415266037,0.0,1.0,0.564999997615814,0.0,3.83036923408508,3.11111111111111,0.466068595647812,2.0,1.8,3.11111116409302,0.125,1.79999995231628,11.9969358444214 -InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.0,0.0,0.0,0.0,3.8223,0.0,1.0,1.0,0.156223297119141,15.9949188232422,3.0,-0.0211942940950394,3.46332454681396,0.0,0.0,0.097393698990345,0.0,0.0,1.0,4.59000015258789,0.0,18.3289241790771,9.2421875,1.05708587169647,10.0,6.9757785467128,9.2421875,0.0666666666666667,6.97577857971191,11.8999996185303 -InChI%3D1S%2FC13H12F2N6O%2Fc14-10-1-2-11%2812%2815%293-10%2913%2822%2C4-20-8-16-6-18-20%295-21-9-17-7-19-21%2Fh1-3%2C6-9%2C22H%2C4-5H2,1.65096366405487,0.0,8.40223407745361,0.111803397536278,0.735799999999999,0.272165536880493,2.87443280220032,2.0,0.275888323783875,19.0006065368652,7.0,-0.020808283239603,4.08575487136841,0.103113204240799,0.272165536880493,0.164874985814095,0.069741427898407,5.0,2.0,-0.587999999523163,0.308925569057465,43.3934097290039,7.26643598615917,1.56348240375519,0.0,4.11032990805841,7.2664361000061,0.208333333333333,4.11033010482788,11.9974155426025 -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%29,0.825481832027435,0.793700516223907,4.14186000823975,0.0340206921100616,1.1273,0.151374712586403,0.365148365497589,0.0,0.397728472948074,16.0169982910156,5.0,0.24694661796093,3.3362238407135,0.0348563715815544,0.243120849132538,0.278227478265762,0.0299908090382814,0.0,1.0,2.30399990081787,0.16666667163372,15.0448522567749,5.77777777777778,,3.0,4.38781163434903,5.77777767181396,0.285714285714286,4.3878116607666,11.9989995956421 -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%2C1-2H3,2.94168281555176,0.0,9.5262804031372,0.0,1.7786,0.157617628574371,1.0,2.0,0.284967005252838,16.0168743133545,5.0,0.0449223928153515,3.4320969581604,0.0654083490371704,0.241395398974419,0.23428700864315,0.114277958869934,5.0,1.0,1.36800003051758,0.317509919404984,29.8476505279541,6.43786982248521,1.40538763999939,2.0,3.32179930795848,6.43787002563477,0.157894736842105,3.32179927825928,11.9989995956421 -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%29,6.34884834289551,0.872871577739716,4.26370668411255,0.0340206921100616,2.7788,0.20412415266037,0.817190229892731,0.0,,16.0000076293945,8.0,-0.145696371793747,3.41711711883545,0.0434052012860775,0.407100260257721,0.278107702732086,0.0508345440030098,0.0,2.0,1.70799994468689,0.25,38.2806015014648,8.203125,,3.0,5.55149744338934,8.203125,0.173913043478261,5.55149745941162,11.9962329864502 -InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,5.26933193206787,0.0,15.0080585479736,0.0,3.8248,0.136082768440247,0.0,0.0,0.525672972202301,34.970157623291,2.0,0.0187403708696365,6.11198806762695,0.0481125228106976,0.350732952356339,0.136612713336945,0.106388509273529,10.0,0.0,1.55599999427795,0.416666656732559,24.1393203735352,5.10416666666667,0.00956003833562136,0.0,2.83111111111111,5.10416650772095,0.0588235294117647,2.83111119270325,11.9985237121582 -InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,0.333333343267441,0.0,5.65685415267944,0.0,2.4264,0.0833333358168602,0.0,0.0,0.4679254591465,16.0168704986572,0.0,-0.0142387691885233,3.5094678401947,0.0277777779847383,0.131445854902267,0.175347775220871,0.0402003787457943,5.0,0.0,3.21700000762939,0.16666667163372,7.49455308914185,3.40828402366864,0.0923255681991577,0.0,2.28571428571429,3.40828394889832,0.1,2.28571438789368,11.9989995956421 -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%2918,0.0,0.0,0.0,0.941946685314178,6.223,3.5625,0.0,0.0,1.0,34.9799118041992,0.0,-0.694082379341125,9.8203125,4.06130933761597,11.3125,0.228884190320969,13.5892601013184,0.0,0.0,6.35799980163574,6.40625,321.417358398438,2.33333333333333,1.77187514305115,2.0,0.478710002519526,2.33333325386047,0.0,0.478709995746613,11.9985313415527 -InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,6.63197565078735,0.0,9.57081317901611,0.0,0.0883,0.113402299582958,0.5,1.0,0.312158733606339,15.9969272613525,5.0,-0.407505929470062,4.37377738952637,0.0414556711912155,0.314383894205093,0.27084031701088,0.0965318158268929,4.0,2.0,0.381000012159348,0.416814535856247,31.4238185882568,5.32544378698225,1.02427637577057,0.0,2.56,5.32544374465942,0.111111111111111,2.55999994277954,11.988395690918 -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%29,2.52506470680237,0.666666686534882,5.69378614425659,0.113077633082867,2.1201,0.287457466125488,0.338061690330505,0.0,,31.9720726013184,5.0,0.155019819736481,3.40932416915894,0.111281804740429,0.499262422323227,0.277917504310608,0.119003258645535,0.0,2.0,0.989000022411346,0.25,22.8837566375732,4.88842975206612,,4.0,2.57142857142857,4.88842964172363,0.1875,2.57142853736877,11.9989995956421 -InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,0.5,1.41421353816986,0.0,0.7355,0.0,0.0,0.0,0.273187577724457,15.9959173202515,2.0,-0.0217447988688946,3.96330833435059,0.0,0.0,0.285360097885132,0.0,1.0,0.0,0.955999970436096,0.0,3.33209204673767,4.16666666666667,0.210754841566086,0.0,3.84,4.16666650772095,0.5,3.83999991416931,11.789999961853 -InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.0,0.0,0.0,0.0,-0.0213,0.0,0.0,1.0,0.416275262832642,34.9701538085938,0.0,0.141528129577637,5.33647203445435,0.0,0.0,0.105477936565876,0.0,0.0,0.0,1.59300005435944,0.0,12.8069496154785,5.14285714285714,0.713966071605682,0.0,5.0,5.14285707473755,0.571428571428571,5.0,11.9985771179199 -InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.0,0.0,0.0,0.0,-1.0456,0.0,1.0,1.0,0.272240787744522,16.0169315338135,5.0,0.0912355184555054,3.20545434951782,0.0,0.0,0.17384572327137,0.0,0.0,0.0,-1.692999958992,0.0,9.43529987335205,6.125,0.741105139255524,0.0,4.5,6.125,0.625,4.5,11.9989995956421 -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%29,18.2536315917969,3.92770051956177,35.7020988464355,0.0,-3.49139999999999,0.0,0.0,0.0,0.345384538173676,16.0093593597412,15.0,0.176066890358925,3.94511389732361,0.0,0.0,0.283436745405197,0.0,0.0,0.0,1.73099994659424,0.733301997184753,91.8885192871094,27.5625,4.4367618560791,20.0,24.1229672532858,27.5625,0.63265306122449,24.1229667663574,11.9961042404175 -InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.0,0.0,2.14913988113403,0.0,-0.491,0.0,1.0,1.0,0.371431618928909,16.0169315338135,5.0,0.0156038934364915,3.3711256980896,0.0,0.0,0.17403319478035,0.0,1.0,0.0,-1.04100000858307,0.0,12.4355783462524,6.69421487603306,0.690183877944946,1.0,5.28925619834711,6.69421482086182,0.6,5.28925609588623,11.9989995956421 -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%2C1-3H3,5.91708946228027,0.447213590145111,20.5622844696045,0.0721687823534012,4.45,0.428855359554291,0.0,0.0,0.172083988785744,15.9969301223755,3.0,0.00770367262884974,4.0418062210083,0.327493518590927,0.957115232944489,0.258329272270203,0.699958086013794,2.0,0.0,3.77500009536743,1.08504247665405,41.9925537109375,6.02055164954029,1.76967144012451,9.0,2.64412070759625,6.02055168151855,0.0740740740740741,2.64412069320679,11.8999996185303 -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,9.51926708221436,0.0,12.8930206298828,0.0,6.1982,0.16666667163372,0.0,0.0,,34.9720077514648,2.0,-0.067031167447567,6.6611008644104,0.0520833320915699,0.536491930484772,0.168600007891655,0.152568072080612,0.0,1.0,4.15999984741211,0.5,42.8632583618164,4.83555555555556,,12.0,2.4,4.83555555343628,0.0,2.40000009536743,11.9985237121582 -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%2C17H2,17.2629127502441,0.0,14.0497217178345,0.0,3.5692,0.16573129594326,0.0,0.0,0.570268034934998,78.91943359375,3.0,-0.0514332093298435,6.01527261734009,0.0614449754357338,0.453905135393143,0.197130918502808,0.17352993786335,10.0,0.0,1.80400002002716,0.656827688217163,118.756385803223,5.080078125,0.143070444464684,0.0,2.08601177003169,5.080078125,0.0,2.08601188659668,11.9988346099854 -InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.5,0.0,2.14913988113403,0.0,0.4709,0.0833333358168602,0.0,0.0,0.432215422391891,31.972677230835,4.0,-0.108617559075356,4.76155948638916,0.0166666675359011,0.16666667163372,0.22392526268959,0.0298142395913601,1.0,1.0,-0.27700001001358,0.0,7.77965068817139,2.52,1.39131666188064e-08,0.0,1.8,2.51999998092651,0.0,1.79999995231628,11.9985370635986 -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%29,7.27411651611328,1.62648916244507,4.38449954986572,0.0,-2.0775,0.0453609228134155,1.41421353816986,1.0,0.455674350261688,34.9688529968262,10.0,0.164539396762848,3.55236673355103,0.0261891391128302,0.200232788920403,0.236936092376709,0.0653670728206635,0.0,1.0,-1.57200002670288,0.499979764223099,42.746940612793,8.44444444444444,1.29614639282227,4.0,4.49632653061224,8.44444465637207,0.3,4.4963264465332,11.9962682723999 -InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,0.0,0.0,0.0,1.3176,0.0,0.0,0.0,0.349846035242081,16.0059242248535,1.0,-0.0030517578125,3.51526832580566,0.0,0.0,0.22660993039608,0.0,4.0,0.0,1.5110000371933,0.0,3.33209204673767,6.0,0.104613594710827,0.0,6.0,6.0,0.333333333333333,6.0,11.9886989593506 -InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.0,0.0,0.0,0.0,0.47078,0.0,1.0,1.0,0.378509759902954,16.0168170928955,4.0,-0.0777772441506386,3.0316948890686,0.0,0.0,0.232184827327728,0.0,0.0,0.0,-0.0560000017285347,0.0,4.0517430305481,4.16666666666667,0.57854562997818,0.0,2.66666666666667,4.16666650772095,0.333333333333333,2.66666674613953,11.9989995956421 -InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.0,0.0,0.0,0.0,0.6195,0.0,1.0,1.0,0.242888510227203,16.0168151855469,3.0,-0.0252580642700195,2.98603677749634,0.0,0.0,0.173511236906052,0.0,0.0,0.0,0.148000001907349,0.0,1.33209192752838,3.2,0.60213702917099,0.0,3.0,3.20000004768372,0.4,3.0,11.9989995956421 -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%29,1.77103018760681,0.666666686534882,8.66465663909912,0.231455028057098,2.2551,0.534517824649811,0.0,0.0,0.479047656059265,34.9698524475098,3.0,0.15294186770916,4.24156522750854,0.363080412149429,0.611966192722321,0.361884593963623,0.332137167453766,5.0,0.0,2.25799989700317,0.873700141906738,28.8032245635986,4.83555555555556,1.05864787101746,2.0,2.96296296296296,4.83555555343628,0.210526315789474,3.32179927825928,11.9885129928589 -InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,5.14592981338501,0.0,14.2854290008545,0.0255155190825462,3.1682,0.37359693646431,0.0,0.0,0.353314280509949,15.9949178695679,2.0,-0.0224783755838871,5.70482206344604,0.110759600996971,0.648104131221771,0.135666489601135,0.144879311323166,10.0,1.0,1.21399998664856,0.191638320684433,16.3838348388672,3.53875236294896,0.00594524899497628,0.0,1.546875,3.53875231742859,0.0,1.546875,11.8500003814697 -InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.0,0.0,0.0,0.0,0.2629,0.0,0.0,1.0,0.335925161838531,16.0168704986572,1.0,-0.0542560070753098,3.06007313728333,0.0,0.0,0.2341438382864,0.0,0.0,0.0,0.0769999995827675,0.333333343267441,0.0,2.22222222222222,0.269903808832169,0.0,3.0,2.22222232818604,0.2,3.0,11.9989995956421 -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%2C1-4H3,0.793700516223907,1.10520946979523,7.09485530853271,0.0,4.4678,0.0833333358168602,0.0,0.0,0.340867877006531,34.9693794250488,4.0,0.0938657894730568,5.29558801651001,0.0277777779847383,0.100592233240604,0.305258810520172,0.0252291187644005,5.0,0.0,2.3840000629425,0.433012694120407,35.0936393737793,9.20918367346939,1.68400537967682,1.0,7.705112960761,9.20918369293213,0.428571428571429,7.70511293411255,11.9985160827637 -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%2C1-3H3,0.5,0.0,8.09352588653564,0.0,1.5062,0.20412415266037,0.16666667163372,1.0,0.224037528038025,15.9949197769165,2.0,0.245501697063446,5.64162874221802,0.0569202154874802,0.102062076330185,0.132808655500412,0.0284601077437401,9.0,1.0,0.94599997997284,0.488641947507858,30.6572933197021,7.85204081632653,1.72521185874939,0.0,4.49632653061224,7.85204076766968,0.285714285714286,4.4963264465332,11.9883184432983 -InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.333333343267441,0.0,1.89148318767548,0.0,0.4927,0.0,1.41421353816986,1.0,0.38926637172699,16.0061435699463,6.0,-0.0458924546837807,3.35900282859802,0.0,0.0,0.236933574080467,0.0,1.0,0.0,-0.623000025749207,0.117851130664349,14.1548585891724,6.50887573964497,0.755619406700134,0.0,5.32544378698225,6.50887584686279,0.454545454545455,5.32544374465942,11.9886980056763 -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%2B1,2.24957680702209,0.63245552778244,8.36483192443848,0.0304290316998959,1.5889,0.334369868040085,1.0,1.0,0.410048693418503,15.9969272613525,6.0,-0.00092504604253918,4.78477048873901,0.0887164399027824,0.334931492805481,0.194254517555237,0.0786565616726875,5.0,1.0,0.681999981403351,0.164266422390938,22.5710258483887,6.25,1.22354996204376,2.0,3.72889417360285,6.25,0.222222222222222,3.72889423370361,11.8500003814697 -InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,0.0,0.0,0.0,1.3824,0.0,0.0,0.0,0.625608503818512,34.9701538085938,0.0,0.0043382914736867,4.83736896514893,0.0,0.0,0.128251567482948,0.0,0.0,0.0,1.98599994182587,0.0,0.0,3.0,5.33969188309946e-11,0.0,4.0,3.0,0.0,4.0,11.998706817627 -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%2B1,8.14331722259521,0.0,45.8561210632324,0.0,8.2844,0.435395419597626,0.0,1.0,0.366790652275085,31.9735298156738,7.0,0.0136310057714581,6.05072832107544,0.143186122179031,0.452560126781464,0.315372914075851,0.163336232304573,25.0,0.0,2.68099999427795,1.19935870170593,88.6613540649414,17.4798273597298,1.96579837799072,0.0,10.5217391304348,17.4798278808594,0.215686274509804,10.5217390060425,11.9989995956421 -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%29,12.8613319396973,0.0,25.0843715667725,0.0,4.1754,0.252291202545166,0.0,0.0,0.63248884677887,31.9743843078613,12.0,-0.154966369271278,6.34986352920532,0.0907095670700073,0.527537286281586,0.31914010643959,0.17900425195694,16.0,0.0,-1.82099997997284,1.5820347070694,89.3111724853516,10.285,0.347378760576248,0.0,6.02770083102493,10.2849998474121,0.131578947368421,6.02770090103149,11.9989995956421 -InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,0.5,0.0,0.0,1.8219,0.0721687823534012,0.5,1.0,0.365184009075165,34.970157623291,4.0,-0.114247798919678,4.2667441368103,0.0433229357004166,0.174230858683586,0.328908264636993,0.0699819251894951,0.0,1.0,0.834999978542328,0.27629292011261,33.3348693847656,5.77777777777778,1.11531734466553,1.0,3.27272727272727,5.77777767181396,0.357142857142857,3.27272725105286,11.9985513687134 -InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,1.65096366405487,0.0,8.83114051818848,0.0294627826660872,2.1438,0.234708055853844,0.0,0.0,0.371045917272568,15.9959192276001,2.0,0.0111519182100892,5.35444307327271,0.0580769516527653,0.310301214456558,0.206222757697105,0.0647992268204689,6.0,1.0,2.47099995613098,0.0833333358168602,10.9962759017944,3.80622837370242,0.551491558551788,1.0,1.8595041322314,3.80622839927673,0.153846153846154,1.85950410366058,11.8500003814697 -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%2C3-6H2,0.825481832027435,0.851924121379852,6.41287565231323,0.0840206891298294,0.6506,0.383682519197464,1.21644043922424,2.0,0.401402205228806,16.0064506530762,6.0,0.308429807424545,3.37490010261536,0.11298480629921,0.523541152477264,0.367703557014465,0.107274606823921,3.0,2.0,0.437000006437302,0.359116762876511,24.373498916626,7.1358024691358,0.527531266212463,0.0,3.98615916955017,7.13580226898193,0.25,3.98615908622742,11.9885759353638 -InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,1.0,0.0,4.29827976226807,0.0,1.5772,0.0833333358168602,0.0,0.0,0.318148761987686,14.0090999603271,1.0,-0.00265463534742594,5.71616888046265,0.0277777779847383,0.16666667163372,0.0497513934969902,0.0438152849674225,5.0,0.0,0.716000020503998,0.16666667163372,2.16618514060974,2.52,0.10078702121973,0.0,1.48760330578512,2.51999998092651,0.0,1.48760330677032,11.9935121536255 -InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.0,0.0,2.38110160827637,0.0912870913743973,-0.3277,0.201184466481209,1.0,1.0,0.278080523014069,15.9959182739258,4.0,-0.0157069284468889,3.15265345573425,0.0816496610641479,0.16666667163372,0.160603642463684,0.0349240861833096,0.0,1.0,-0.569999992847443,0.0,4.21764993667603,2.52,0.693710148334503,2.0,1.48760330578512,2.51999998092651,0.125,1.48760330677032,11.8999996185303 -InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.25,0.0,3.18138217926025,0.0,-1.2962,0.0,1.0,1.0,0.316629499197006,16.0169982910156,6.0,0.0700886100530624,3.37953472137451,0.0,0.0,0.17390438914299,0.0,0.0,0.0,-1.90499997138977,0.0,15.3211364746094,6.50887573964497,1.0061457157135,2.0,6.25,6.50887584686279,0.545454545454545,6.25,11.9989995956421 -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%29,5.9316611289978,0.0,17.9952964782715,0.0441941730678082,3.8657,0.37359693646431,0.0,0.0,0.388389676809311,15.9949188232422,2.0,0.00584734976291656,4.78504514694214,0.153896108269691,0.628175258636475,0.137473955750465,0.218667790293694,8.0,0.0,2.59800004959106,0.191638320684433,21.9965553283691,4.93827160493827,0.473139137029648,1.0,2.41975308641975,4.93827152252197,0.0526315789473684,2.419753074646,11.8500003814697 -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%2C1H3,4.32963848114014,1.26491105556488,16.7202339172363,0.0,4.0005,0.185395404696465,0.0,0.0,0.299530357122421,15.9979333877563,4.0,-0.0427294597029686,4.92710399627686,0.0598527938127518,0.168393835425377,0.295319974422455,0.050458237528801,9.0,0.0,3.38800001144409,0.248005643486977,34.645565032959,10.78,1.48629236221313,2.0,6.42804967129291,10.7799997329712,0.375,6.42804956436157,11.8500003814697 -InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,0.0,3.96540641784668,0.0,2.249,0.102062076330185,0.0,,0.273009449243546,12.1500825881958,0.0,-4.63812102680095e-05,5.44758939743042,0.0320750139653683,0.0721687823534012,0.0900528952479362,0.0226804614067078,5.0,0.0,2.93799996376038,0.0,3.0,3.11111111111111,0.444004207849503,1.0,1.8,3.11111116409302,0.125,1.79999995231628,11.8500003814697 -InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,1.0,0.0,4.29827976226807,0.0,2.3929,0.0833333358168602,0.0,0.0,0.473711222410202,16.0168170928955,2.0,-0.00345851643942297,3.45618033409119,0.0277777779847383,0.142258897423744,0.130331009626389,0.0402003787457943,5.0,0.0,1.07299995422363,0.117851130664349,6.16246128082275,3.2396694214876,0.0981892347335815,0.0,1.70414201183432,3.23966932296753,0.111111111111111,1.70414197444916,11.9989995956421 -InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,0.0,0.0,0.0,1.3584,0.0,0.0,0.0,0.34082418680191,12.2100191116333,0.0,0.0,4.8872218132019,0.0,0.0,0.12646709382534,0.0,2.0,0.0,1.9559999704361,0.0,0.0,3.0,0.0533311441540718,0.0,4.0,3.0,0.333333333333333,4.0,11.789999961853 -InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,6.9050555229187,0.447213590145111,22.7578048706055,0.0721687823534012,4.0633,0.438638031482697,0.0,0.0,0.228219956159592,16.0061473846436,3.0,-0.00518210418522358,4.34051609039307,0.368305385112762,1.03485023975372,0.333123087882996,0.773914039134979,2.0,0.0,3.98399996757507,1.04595506191254,49.3246421813965,6.55785123966942,1.6212033033371,8.0,2.74934911242604,6.55785131454468,0.0714285714285714,2.74934911727905,11.988395690918 -InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,1.53261888027191,0.0,12.3619976043701,0.0,3.7145,0.16666667163372,0.0,0.0,0.423381984233856,34.9688529968262,2.0,-0.0063239554874599,5.53903722763062,0.0555555559694767,0.284517794847488,0.118355363607407,0.0702150091528893,12.0,0.0,1.82599997520447,0.0,14.7821063995361,5.36507936507936,1.0428546667099,0.0,3.5,5.36507940292358,0.125,3.5,11.8500003814697 -InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,0.0,0.0,0.0,2.3524,0.0,0.0,0.0,0.820542931556702,34.9701538085938,0.0,0.126409858465195,3.45525002479553,0.0,0.0,0.429661273956299,0.0,0.0,0.0,2.81800007820129,0.866025388240814,0.0,1.85185185185185,0.578815937042236,0.0,2.66666666666667,1.85185182094574,0.166666666666667,2.66666674613953,11.998706817627 -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%29,5.9316611289978,0.0,17.9952964782715,0.0441941730678082,3.7586,0.37359693646431,0.0,0.0,0.531682848930359,19.001256942749,2.0,0.215412691235542,3.26874136924744,0.153896108269691,0.628175258636475,0.484786361455917,0.219937637448311,8.0,0.0,2.99499988555908,0.80401074886322,26.7419090270996,5.65289256198347,0.70289933681488,1.0,3.12244897959184,5.65289258956909,0.136363636363636,3.12244892120361,11.9974021911621 -InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,0.0,0.0,0.0,0.4161,0.0,0.0,0.0,0.442501395940781,16.0168685913086,0.0,0.0,2.50187182426453,0.0,0.0,0.166402727365494,0.0,0.0,0.0,0.34799998998642,0.0,0.0,1.33333333333333,0.223229914903641,0.0,0.0,1.33333337306976,0.0,,11.9999990463257 -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%2C1-3H3,27.5482120513916,2.1991720199585,14.1603002548218,0.0793816149234772,3.0236,0.499485075473785,0.0,0.0,0.241081967949867,16.0025634765625,8.0,-0.32501631975174,5.01822757720947,0.160224080085754,1.02427113056183,0.203467860817909,0.251238137483597,11.0,3.0,2.13199996948242,0.691060602664948,73.2762451171875,7.6018325697626,0.9678036570549,0.0,2.92590027700831,7.60183238983154,0.09375,2.92590022087097,11.996150970459 -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%2C7H2,1.0,0.0,7.35996675491333,0.0,2.2279,0.185395404696465,1.0,1.0,0.228483617305756,15.9949188232422,4.0,-0.0514110624790192,3.59803557395935,0.0893949195742607,0.165963649749756,0.0949622839689255,0.0754867568612099,2.0,2.0,0.523000001907349,0.136082768440247,18.1871910095215,5.18559556786704,1.20310080051422,4.0,2.5344,5.18559551239014,0.133333333333333,2.53439998626709,11.9884376525879 -InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,1.65096366405487,0.0,5.85380077362061,0.0,1.4058,0.0680413842201233,0.0,0.0,0.456297129392624,15.996922492981,2.0,-0.0120617337524891,3.55406260490417,0.0240562614053488,0.175366476178169,0.260217815637589,0.0354054644703865,6.0,0.0,1.11899995803833,0.333333343267441,10.5462961196899,3.6,0.00559445703402162,0.0,2.21453287197232,3.59999990463257,0.0909090909090909,2.21453285217285,11.8500003814697 -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%29,4.64250040054321,0.0,16.0254917144775,0.0,1.5463,0.253436774015427,0.0,0.0,0.507466495037079,31.9720726013184,9.0,-0.258172333240509,4.3900671005249,0.0766792371869087,0.32819864153862,0.294418752193451,0.0830052196979523,14.0,1.0,0.386000007390976,0.580769538879395,50.1462745666504,10.3469387755102,1.28869903087616,0.0,6.49750096116878,10.3469390869141,0.2,6.49750089645386,11.9883060455322 -InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,0.0,3.04182171821594,0.0,2.2469,0.102062076330185,1.41421353816986,1.0,0.236934080719948,14.0050859451294,3.0,-0.0525638051331043,5.39664840698242,0.0320750139653683,0.0721687823534012,0.103595890104771,0.0143443830311298,6.0,0.0,0.5,0.0,7.83092641830444,4.79289940828402,0.218476831912994,0.0,3.78698224852071,4.79289960861206,0.181818181818182,3.78698229789734,11.8500003814697 -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,15.1241436004639,1.41714465618134,15.9185342788696,0.0,1.988,0.168957859277725,0.0,0.0,,16.0068874359131,7.0,-0.146527543663979,4.92051410675049,0.0618999414145947,0.533011436462402,0.256984502077103,0.11434417963028,1.0,1.0,0.0280000008642673,0.62265956401825,44.1858177185059,6.48148148148148,,12.0,3.16534777176177,6.48148155212402,0.0416666666666667,3.16534781455994,11.9884796142578 -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%2920,0.0,0.0,0.0,0.941946685314178,4.6182,3.57286286354065,0.0,0.0,0.826937854290009,34.9779205322266,1.0,-0.709297060966492,7.08480787277222,3.82886695861816,10.947527885437,0.227750346064568,11.9094018936157,1.0,0.0,3.7260000705719,5.66212558746338,258.300506591797,2.22222222222222,1.66712784767151,1.0,0.45,2.22222232818604,0.0,0.449999988079071,11.9985313415527 -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%2C1H3,6.72347736358643,0.0,17.8824920654297,0.0,3.8385,0.206930264830589,0.577350258827209,0.0,0.447231948375702,,3.0,-0.0303812120109797,,0.0726673752069473,0.435882389545441,,0.118647456169128,13.0,0.0,6.9210000038147,0.423946142196655,37.8409767150879,7.92,0.642092764377594,0.0,4.15879017013232,7.92000007629395,0.12,4.15879011154175, -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%29,1.68811810016632,0.333333343267441,8.35253810882568,0.0,2.2385,0.0680413842201233,0.0,0.0,0.277304291725159,15.9987077713013,3.0,0.010251346975565,4.34328508377075,0.0240562614053488,0.184195280075073,0.284284740686417,0.0579334497451782,4.0,0.0,2.58999991416931,0.814774572849274,17.6604595184326,6.9632,0.867755889892578,2.0,5.26748971193416,6.96320009231567,0.333333333333333,5.26748991012573,11.9961862564087 -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%2C15H2,10.4148330688477,0.0,17.832727432251,0.0,2.0442,0.188411757349968,0.0,0.0,0.418070822954178,15.9959230422974,3.0,0.00671388627961278,5.52396297454834,0.0674590393900871,0.421664476394653,0.195505529642105,0.114565081894398,10.0,0.0,0.298000007867813,0.425380796194077,29.6532897949219,4.59183673469388,0.149968490004539,0.0,1.96,4.59183692932129,0.0,1.96000003814697,11.8500003814697 -InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,1.65096366405487,0.0,5.85380077362061,0.0,2.6118,0.0680413842201233,0.0,,0.216361030936241,12.1500968933105,0.0,-0.00050750479567796,6.00395488739014,0.0240562614053488,0.20412415266037,0.0986799597740173,0.0721687823534012,3.0,0.0,3.25799989700317,0.16666667163372,4.0,2.72222222222222,0.22424179315567,0.0,1.70414201183432,2.72222232818604,0.0,1.70414197444916,11.8500003814697 -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%29,0.333333343267441,0.0,2.24957680702209,0.0,0.5034,0.0,1.41421353816986,1.0,0.389571696519852,34.9693794250488,6.0,-0.0110470522195101,3.47288584709167,0.0,0.0,0.236433953046799,0.0,0.0,0.0,0.168999999761581,0.117851130664349,19.8262481689453,7.40816326530612,0.963485360145569,1.0,6.12244897959184,7.40816307067871,0.5,6.12244892120361,11.9985628128052 -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%2C5-6H2,12.7888317108154,1.12116694450378,18.8937854766846,0.0510310381650925,1.3205,0.410886287689209,0.0,0.0,0.387560039758682,16.0007972717285,6.0,0.176053449511528,5.07128524780273,0.20584724843502,1.04570031166077,0.13341398537159,0.373236387968063,9.0,1.0,0.753000020980835,0.767676472663879,42.7558479309082,5.25,0.821899116039276,1.0,2.25921521997622,5.25,0.0,2.25921511650085,11.9961776733398 -InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,0.0,1.4012,0.0,0.0,0.0,0.420265972614288,78.9185180664062,0.0,0.0,5.42599678039551,0.0,0.0,0.0830138474702835,0.0,0.0,0.0,1.73599994182587,0.0,0.0,2.0,0.395966619253159,0.0,0.0,2.0,0.0,0.0,11.9989070892334 -InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,2.52506470680237,0.977846026420593,5.91147565841675,0.0,2.5858,0.0833333358168602,1.0,1.0,0.323718845844269,16.0170001983643,6.0,-0.0389895476400852,3.15487551689148,0.0277777779847383,0.117851130664349,0.367573499679565,0.0226804614067078,6.0,0.0,1.69500005245209,0.25,24.0400447845459,7.43801652892562,0.627718448638916,1.0,5.0176,7.43801641464233,0.352941176470588,5.01760005950928,11.9989995956421 -InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,0.0,0.0,0.0680413842201233,1.2796,0.0,0.0,0.0,0.249850869178772,15.9974174499512,1.0,0.0,5.1578631401062,0.0,0.0,0.0796170309185982,0.0,1.0,1.0,0.757000029087067,0.0,0.0,1.44,0.287401109933853,1.0,0.64,1.44000005722046,0.0,0.639999985694885,11.9969358444214 -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%29,8.85754203796387,0.889682471752167,13.104603767395,0.0294627826660872,0.113599999999999,0.267583131790161,0.0,0.0,0.398821204900742,15.9989337921143,6.0,-0.372177600860596,4.42032718658447,0.0843168050050735,0.465643167495728,0.274925321340561,0.150603219866753,6.0,2.0,1.74300003051758,0.500147879123688,36.2536315917969,5.41311134235172,0.775377988815308,0.0,2.3801652892562,5.41311120986938,0.0952380952380952,2.38016533851624,11.8500003814697 -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%29,2.18224716186523,0.0,7.89757919311523,0.0,2.4918,0.170103460550308,0.0,0.0,0.299303561449051,14.0094022750854,4.0,-0.0144907310605049,5.40272903442383,0.0737416818737984,0.256364077329636,0.112328507006168,0.0778678804636002,6.0,1.0,1.38499999046326,0.117851130664349,16.2432613372803,6.07438016528926,0.895008087158203,3.0,3.76923076923077,6.07438039779663,0.117647058823529,3.76923084259033,11.994402885437 -InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,0.0,1.0,0.0559016987681389,-0.3602,0.144337564706802,0.0,0.0,0.332675844430923,31.972677230835,3.0,-0.00447946460917592,6.56010770797729,0.0750000029802322,0.0,0.174878552556038,0.0,0.0,1.0,0.122000001370907,0.0,0.0,1.63265306122449,0.276428073644638,0.0,0.979591836734694,1.63265311717987,0.0,0.979591846466064,11.9985771179199 -InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.0,0.0,1.04004192352295,0.0,-0.155,0.0,1.0,1.0,0.404397487640381,16.0169315338135,6.0,-0.111065544188023,3.28581094741821,0.0,0.0,0.233444109559059,0.0,0.0,0.0,-0.5,0.16666667163372,10.8779554367065,5.76,0.819019734859467,1.0,4.48,5.76000022888184,0.555555555555556,4.48000001907349,11.9989995956421 -InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,3.96540641784668,0.0,0.0,0.0,4.581,0.0,0.0,0.0,0.819050014019012,34.9729766845703,0.0,0.000172497937455773,7.09878921508789,0.0,0.0,0.212491437792778,0.0,1.0,0.0,4.05600023269653,0.496011286973953,35.1359329223633,4.0,0.673551082611084,0.0,3.11111111111111,4.0,0.111111111111111,3.11111116409302,11.9985771179199 -InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,1.65096366405487,0.0,5.85380077362061,0.0,1.4058,0.0680413842201233,0.0,,0.527484655380249,16.0169315338135,2.0,-0.0702929496765137,3.59796929359436,0.0240562614053488,0.175366476178169,0.190449684858322,0.0354054644703865,6.0,0.0,1.54799997806549,0.232307806611061,13.9017562866211,3.6,0.00742271682247519,0.0,2.21453287197232,3.59999990463257,0.0909090909090909,2.21453285217285,11.9989995956421 -InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.0,0.0,0.0,0.0,0.0806800000000001,0.0,1.0,1.0,0.465607315301895,16.0168151855469,4.0,-0.091814711689949,2.87155532836914,0.0,0.0,0.231914266943932,0.0,0.0,0.0,-0.479000002145767,0.0,1.55346596240997,3.2,0.182768002152443,0.0,3.0,3.20000004768372,0.2,3.0,11.9989995956421 -InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.0,0.0,0.0,0.0,0.4636,0.0,0.5,1.0,0.245263978838921,31.9720706939697,3.0,-0.0897039845585823,5.53799533843994,0.0,0.0,0.134554773569107,0.0,0.0,0.0,1.06099998950958,0.235702261328697,2.0,3.06122448979592,0.96810495853424,0.0,2.66666666666667,3.06122446060181,0.166666666666667,2.66666674613953,11.9936571121216 -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%29,6.07259321212769,0.0,13.9972095489502,0.102062076330185,2.6158,0.274971663951874,0.536342144012451,0.0,0.421275943517685,31.9720726013184,4.0,0.042565830051899,4.09755420684814,0.150389090180397,0.528555750846863,0.209645688533783,0.188246607780457,7.0,2.0,2.60400009155273,0.386082768440247,38.3542404174805,7.71349862258953,0.709943950176239,1.0,3.92561983471074,7.71349859237671,0.166666666666667,3.92561984062195,11.9989995956421 -InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,1.5,0.0,0.0,4.5446,0.0,0.0,0.0,0.171840131282806,30.973762512207,4.0,-0.310027956962585,3.51460242271423,0.0,0.0,0.453915268182755,0.0,0.0,0.0,3.35999989509583,0.0,26.721622467041,11.1111111111111,1.25250947475433,6.0,9.679012345679,11.1111106872559,0.75,9.67901229858398,11.8900003433228 -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%2C1H3,3.10267162322998,0.0,19.2660350799561,0.0,4.5228,0.234708055853844,0.63245552778244,1.0,0.346482217311859,15.9949207305908,4.0,-0.0160179641097784,3.3787534236908,0.0741894543170929,0.358413755893707,0.103269316256046,0.0870464593172073,13.0,1.0,1.53699994087219,0.253933906555176,27.4951095581055,8.203125,1.84348177909851,0.0,4.30839002267574,8.203125,0.166666666666667,4.30839014053345,11.8500003814697 -InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,0.0,0.0,0.0,1.7875,0.0,0.0,0.0,0.755094170570374,34.9693794250488,0.0,0.0759299248456955,2.96624994277954,0.0,0.0,0.407668083906174,0.0,0.0,0.0,2.40000009536743,0.0,0.0,1.63265306122449,0.485633611679077,0.0,5.33333333333333,1.63265311717987,0.2,5.33333349227905,11.998706817627 -InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,0.0,3.04182171821594,0.0,2.118,0.102062076330185,0.0,,0.507367610931396,15.9959182739258,0.0,-0.0120759401470423,3.49059367179871,0.0320750139653683,0.0589255653321743,0.248806267976761,0.0143443830311298,6.0,0.0,2.89400005340576,0.16666667163372,6.49455308914185,3.2396694214876,2.33778246183647e-06,0.0,2.0,3.23966932296753,0.111111111111111,2.0,11.8500003814697 -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%2C1-3H3,2.94168281555176,0.0,8.81719398498535,0.0,0.4931,0.0680413842201233,0.0,0.0,0.323592185974121,15.9969253540039,3.0,0.0604919455945492,5.00037097930908,0.0240562614053488,0.175366476178169,0.182741731405258,0.0354054644703865,5.0,0.0,0.814999997615814,0.117851130664349,20.4314842224121,5.55765595463138,1.24066865444183,1.0,5.26446280991736,5.55765581130981,0.25,5.26446294784546,11.8500003814697 -InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.5,0.0,1.41421353816986,0.125,0.9871,0.185892507433891,0.333333343267441,0.0,0.560464203357697,31.9720706939697,2.0,-0.0702171847224236,3.90688014030457,0.118401698768139,0.20412415266037,0.179632470011711,0.0735943987965584,0.0,1.0,0.790000021457672,0.16666667163372,7.13110399246216,2.72222222222222,0.731566786766052,0.0,1.70414201183432,2.72222232818604,0.111111111111111,1.70414197444916,11.9989995956421 -InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,0.200000002980232,0.0,0.0,-0.0621,0.102062076330185,1.0,1.0,0.210032537579536,15.9959182739258,4.0,0.0658413767814636,3.16474747657776,0.0456435456871986,0.0721687823534012,0.154758095741272,0.020412415266037,0.0,1.0,-0.446000009775162,0.0,4.21764993667603,3.11111111111111,0.503959596157074,0.0,1.8,3.11111116409302,0.125,1.79999995231628,11.8999996185303 -InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,1.0,0.0,6.6689920425415,0.0510310381650925,2.4328,0.25,0.0,,0.332027405500412,15.9949169158936,1.0,0.00477154599502683,6.25058889389038,0.0867033451795578,0.294627815485001,0.115795120596886,0.0820131227374077,5.0,1.0,1.067999958992,0.0833333358168602,4.33209180831909,2.31952662721893,0.186138361692429,1.0,0.996539792387543,2.31952667236328,0.0,0.996539771556854,11.8500003814697 -InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,0.0,0.0,1.7898,0.0,1.0,1.0,0.199558645486832,16.0168170928955,3.0,-0.021219402551651,3.30513262748718,0.0,0.0,0.173729062080383,0.0,0.0,0.0,1.28699994087219,0.0,7.99655437469482,6.125,0.766754269599915,2.0,4.5,6.125,0.625,4.5,11.9989995956421 -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%2C1-4H3,1.53261888027191,0.0,14.3116302490234,0.0,3.4094,0.16666667163372,0.0,2.0,0.294612258672714,14.0092868804932,2.0,0.0122478641569614,5.9936785697937,0.0555555559694767,0.214076176285744,0.0312850810587406,0.0641289129853249,10.0,0.0,2.9760000705719,0.333333343267441,20.3323707580566,7.1358024691358,2.12705254554749,1.0,4.5,7.13580226898193,0.2,4.5,11.9933195114136 -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%2C6H2,1.0,0.0,6.88320255279541,0.0912870913743973,1.0762,0.234708055853844,0.894427180290222,1.0,0.344470500946045,15.995922088623,4.0,-0.0507097020745277,3.55583953857422,0.13458089530468,0.359116762876511,0.087752528488636,0.137203335762024,2.0,2.0,0.300999999046326,0.136082768440247,18.685188293457,4.68,1.0838702917099,3.0,2.34319526627219,4.67999982833862,0.133333333333333,2.34319519996643,11.9944458007812 -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%29,2.52506470680237,0.75394743680954,6.43187379837036,0.113077633082867,3.0523,0.287457466125488,0.338061690330505,0.0,,31.9720726013184,5.0,0.015651723369956,3.40983009338379,0.107108667492867,0.474854648113251,0.277933925390244,0.114507332444191,0.0,2.0,1.51699995994568,0.25,27.6612510681152,5.55765595463138,,4.0,3.02972651605232,5.55765581130981,0.176470588235294,3.02972650527954,11.9989995956421 -InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.0,0.0,0.0,0.0,0.8291,0.0,0.0,0.0,0.361882597208023,34.9693794250488,1.0,-0.0217280369251966,4.20024538040161,0.0,0.0,0.183878690004349,0.0,0.0,0.0,0.426999986171722,0.0,0.0,3.0,0.368317812681198,0.0,4.0,3.0,0.333333333333333,4.0,11.998706817627 -InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.25,0.0,2.30940103530884,0.0,0.1478,0.0,1.0,1.0,0.375551462173462,16.0169315338135,5.0,0.0788701996207237,3.34587550163269,0.0,0.0,0.174220487475395,0.0,2.0,0.0,-0.981000006198883,0.0,13.7676706314087,5.625,0.911189258098602,0.0,6.4,5.625,0.5,6.40000009536743,11.9989995956421 -InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,1.0,0.0,0.0,0.0,-0.46,0.0,0.0,0.0,0.747263312339783,34.9701538085938,2.0,0.100744463503361,4.07099580764771,0.0,0.0,0.304435521364212,0.0,0.0,0.0,0.570999979972839,0.333333343267441,0.0,2.22222222222222,0.506941020488739,0.0,3.0,2.22222232818604,0.2,3.0,11.998706817627 -InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,1.65096366405487,0.0,8.83114051818848,0.0294627826660872,2.3678,0.234708055853844,0.0,0.0,0.282318741083145,15.9959192276001,2.0,0.00869257375597954,5.32294368743896,0.0580769516527653,0.310301214456558,0.206126391887665,0.0647992268204689,5.0,1.0,2.64800000190735,0.0833333358168602,10.9962759017944,3.80622837370242,0.491490513086319,2.0,1.8595041322314,3.80622839927673,0.153846153846154,1.85950410366058,11.8500003814697 -InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,1.65096366405487,0.0,5.85380077362061,0.0,0.8596,0.0680413842201233,0.0,0.0,0.254258751869202,15.9949178695679,3.0,0.0269944109022617,4.83090114593506,0.0240562614053488,0.184195280075073,0.0930308029055595,0.0375987067818642,6.0,0.0,0.0719999969005585,0.117851130664349,8.19063568115234,3.40828402366864,0.191743209958076,0.0,1.99111111111111,3.40828394889832,0.1,1.99111115932465,11.9935121536255 -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%2C16-17H2,4.50854015350342,0.0,15.8385400772095,0.0,3.7486,0.136082768440247,0.0,0.0,0.489942103624344,34.970157623291,2.0,0.0321035832166672,6.08218145370483,0.0481125228106976,0.368390560150146,0.136348307132721,0.116352938115597,10.0,0.0,1.65600001811981,0.333333343267441,24.1393203735352,5.76,1.34762632846832,1.0,3.48444444444444,5.76000022888184,0.111111111111111,3.48444437980652,11.9985208511353 -InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.0,0.0,1.04004192352295,0.0,1.2627,0.0,1.0,1.0,0.305453777313232,15.9982604980469,5.0,-0.083014041185379,3.3343243598938,0.0,0.0,0.25398251414299,0.0,0.0,0.0,1.20099997520447,0.16666667163372,10.4906749725342,5.76,0.863488912582397,2.0,4.48,5.76000022888184,0.555555555555556,4.48000001907349,11.9963998794556 -InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,1.65096366405487,0.0,5.85380077362061,0.0,1.5858,0.0680413842201233,0.0,0.0,0.23706641793251,15.9949169158936,2.0,0.00743920495733619,4.77324533462524,0.0240562614053488,0.184195280075073,0.121193401515484,0.0477660782635212,5.0,0.0,0.745000004768372,0.16666667163372,6.8303689956665,3.40828402366864,0.15845713019371,0.0,1.99111111111111,3.40828394889832,0.1,1.99111115932465,11.8500003814697 -InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,0.793700516223907,0.81649661064148,6.24414920806885,0.0,3.0605,0.0833333358168602,0.0,0.0,0.328688085079193,34.9688529968262,3.0,0.168839812278748,4.72073125839233,0.0277777779847383,0.142258897423744,0.293838292360306,0.0428372696042061,6.0,0.0,2.39499998092651,0.492799282073975,20.6121978759766,6.07438016528926,1.11506736278534,0.0,4.42361111111111,6.07438039779663,0.3125,4.42361116409302,11.8500003814697 -InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,0.0,0.0,0.0,3.3502,0.0,1.0,1.0,0.144451707601547,16.0168170928955,3.0,-0.0211942940950394,3.42441630363464,0.0,0.0,0.173766374588013,0.0,0.0,0.0,3.56299996376038,0.0,12.3289251327515,10.0833333333333,0.882849156856537,6.0,8.33333333333333,10.0833330154419,0.75,8.33333301544189,11.9989995956421 -InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,1.65096366405487,0.0,5.85380077362061,0.0,1.5044,0.0680413842201233,0.0,0.0,0.417262226343155,34.9688529968262,2.0,-0.00374627718701959,5.66568040847778,0.0240562614053488,0.20412415266037,0.160536900162697,0.0550550147891045,6.0,0.0,0.409000009298325,0.16666667163372,6.64409589767456,2.72222222222222,0.0157665833830833,0.0,1.70414201183432,2.72222232818604,0.0,1.70414197444916,11.8500003814697 -InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,1.65096366405487,0.0,5.85380077362061,0.0,1.4062,0.0680413842201233,0.0,0.0,0.337783634662628,15.9959182739258,2.0,0.0323517434298992,4.79039001464844,0.0240562614053488,0.20412415266037,0.200962215662003,0.0455728359520435,5.0,0.0,1.47500002384186,0.16666667163372,4.99627590179443,2.72222222222222,0.0922972336411476,0.0,1.70414201183432,2.72222232818604,0.0,1.70414197444916,11.8500003814697 -InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.0,1.0,0.0,0.0,0.9366,0.0,0.0,0.0,,30.973762512207,3.0,-0.193221598863602,1.94624650478363,0.0,0.0,0.425083577632904,0.0,0.0,0.0,-0.741999983787537,0.0,1.0,3.2,,0.0,3.0,3.20000004768372,0.4,3.0,11.9966878890991 -InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,4.20685720443726,0.0,11.1945810317993,0.0279508493840694,2.0479,0.438349395990372,0.81649661064148,1.0,0.366594523191452,14.0061006546021,3.0,-0.0433683693408966,5.66262340545654,0.121272623538971,0.597037613391876,0.157773166894913,0.122438780963421,7.0,2.0,2.82200002670288,0.366024911403656,20.5232849121094,4.93827160493827,0.549888730049133,0.0,2.29072315558802,4.93827152252197,0.0526315789473684,2.29072308540344,11.8500003814697 -InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.0,0.0,0.0,0.0,0.1481,0.0,1.0,1.0,0.298120379447937,16.0168704986572,4.0,0.0263093709945679,3.27668023109436,0.0,0.0,0.173993423581123,0.0,1.0,0.0,-0.368999987840652,0.0,8.71592712402344,6.125,0.778087317943573,0.0,4.5,6.125,0.625,4.5,11.9989995956421 -InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,0.0,1.0,0.0,0.4051,0.0,0.0,0.0,0.200746759772301,15.9974164962769,1.0,0.0,4.17043542861938,0.0,0.0,0.0949969589710236,0.0,0.0,1.0,0.270000010728836,0.0,0.0,0.48,0.333484888076782,1.0,0.16,0.479999989271164,0.0,0.444444447755814,11.9970207214355 -InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,1.10520946979523,0.0,2.94168281555176,0.0,-2.4155,0.0,0.0,0.0,0.448606967926025,16.0169982910156,5.0,0.0928576365113258,3.1327109336853,0.0,0.0,0.214266538619995,0.0,1.0,0.0,-2.04999995231628,0.16666667163372,11.6841993331909,6.50887573964497,0.857525646686554,1.0,6.25,6.50887584686279,0.545454545454545,6.25,11.9989995956421 -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%2C1H3,1.0,0.0,6.55071020126343,0.0,1.5084,0.102062076330185,0.755928933620453,1.0,0.273983120918274,16.0168743133545,5.0,-0.0698045045137405,3.1620991230011,0.0248451996594667,0.0589255653321743,0.173620998859406,0.0143443830311298,2.0,1.0,-0.563000023365021,0.117851130664349,15.0482978820801,7.30246913580247,1.05020022392273,3.0,5.04,7.30246925354004,0.4,5.03999996185303,11.9989995956421 -InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.5,0.0,2.14913988113403,0.0,-0.1122,0.0833333358168602,0.0,0.0,0.391133964061737,15.9959182739258,4.0,-0.158524662256241,4.31948900222778,0.0166666675359011,0.16666667163372,0.312512814998627,0.01490711979568,1.0,1.0,-0.90200001001358,0.0,4.66002702713013,2.52,1.34166429077709e-08,0.0,1.8,2.51999998092651,0.0,1.79999995231628,11.9886379241943 -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%29,1.55034387111664,0.793700516223907,5.89347696304321,0.0748455226421356,1.0365,0.411866188049316,1.33748066425323,1.0,0.434475660324097,15.9992933273315,5.0,0.213913664221764,3.37423920631409,0.112196035683155,0.523541152477264,0.278264135122299,0.0852115377783775,3.0,2.0,2.05599999427795,0.284517794847488,19.5431289672852,5.76,0.503379344940186,1.0,3.48444444444444,5.76000022888184,0.166666666666667,3.48444437980652,11.9962682723999 -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%2C1H3,0.793700516223907,0.0,11.8647785186768,0.0,2.7778,0.20412415266037,0.0,1.0,0.337207525968552,34.9688529968262,1.0,0.203186631202698,5.62158155441284,0.0641500279307365,0.144337564706802,0.0910941958427429,0.0357750318944454,11.0,0.0,3.43700003623962,0.117851130664349,28.3983058929443,9.9039780521262,2.25917530059814,1.0,6.328125,9.90397834777832,0.363636363636364,6.328125,11.8500003814697 -InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.333333343267441,0.0,7.16293048858643,0.0,4.102,0.20412415266037,0.0,0.0,0.42809134721756,14.0040864944458,2.0,-0.00281815812923014,6.50909948348999,0.0641500279307365,0.144337564706802,0.103722363710403,0.0286887660622597,12.0,0.0,2.79999995231628,0.0,10.9971113204956,5.77777777777778,1.25258553028107,0.0,3.59183673469388,5.77777767181396,0.133333333333333,3.59183669090271,11.8500003814697 -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,11.2405834197998,0.0,12.0374526977539,0.0,7.274,0.111111111938953,0.0,0.0,0.732493877410889,34.9739570617676,0.0,0.019843515008688,6.86943340301514,0.0416666679084301,0.397483348846436,0.150863498449326,0.162570014595985,10.0,0.0,4.84800004959106,0.707078158855438,62.8463554382324,5.55102040816327,1.18276286125183,0.0,2.65927977839335,5.55102062225342,0.0526315789473684,2.65927982330322,11.9985237121582 -InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,0.0,0.0,0.0,2.0202,0.0,0.0,0.0,0.550990402698517,34.9701538085938,0.0,0.0264205373823643,5.28791189193726,0.0,0.0,0.110591277480125,0.0,2.0,0.0,1.94000005722046,0.0,5.90347480773926,5.0,0.391965299844742,0.0,5.33333333333333,5.0,0.4,5.33333349227905,11.9985990524292 -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%29,10.8793230056763,0.0,8.77423095703125,0.0416666679084301,2.7455,0.33052721619606,0.0,0.0,0.256255030632019,14.0050935745239,1.0,-0.0591857060790062,5.97975826263428,0.151780605316162,0.722711324691772,0.0992720574140549,0.310428500175476,5.0,2.0,1.24699997901917,0.451980829238892,24.7170867919922,4.03292181069959,1.17398452758789,2.0,1.67521367521368,4.03292179107666,0.0,1.67521369457245,11.8999996185303 -InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,1.5,0.0,0.0,0.0,-1.8906,0.0680413842201233,0.0,0.0,0.429888159036636,14.0099649429321,3.0,-0.228743344545364,5.31381273269653,0.015625,0.20412415266037,0.183416426181793,0.0234375,0.0,1.0,1.6710000038147,0.0,8.15992832183838,2.72222222222222,0.0341751724481583,0.0,2.0,2.72222232818604,0.0,2.0,11.9947319030762 -InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,1.5248,0.0,0.0,0.0,0.484594643115997,78.9185180664062,0.0,0.0,5.45749759674072,0.0,0.0,0.0745517313480377,0.0,0.0,0.0,1.72500002384186,0.0,0.0,2.0,1.01083053039019e-09,0.0,0.0,2.0,0.0,0.0,11.9989070892334 -InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,0.0,0.0,1.3687,0.0,0.0,0.0,0.467771142721176,34.9693794250488,0.0,0.0,4.77382135391235,0.0,0.0,0.0834903791546822,0.0,0.0,0.0,1.54900002479553,0.0,0.0,2.0,1.56630075576203e-09,0.0,0.0,2.0,0.0,0.0,11.998706817627 -InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,0.0,0.0,1.6866,0.125,0.0,,0.352536886930466,12.1500539779663,0.0,0.0,6.09337520599365,0.0370370373129845,0.0,0.0882962495088577,0.0,6.0,0.0,2.08200001716614,0.0,0.0,2.22222222222222,6.82398582085852e-10,0.0,1.33333333333333,2.22222232818604,0.0,1.33333337306976,11.8500003814697 -InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.0,0.5,0.5,0.173800349235535,0.5694,0.433012694120407,0.0,0.0,0.301773428916931,16.0060234069824,2.0,-0.0572047531604767,3.86969661712646,0.131094351410866,0.144337564706802,0.34212663769722,0.0294627826660872,0.0,1.0,0.354999989271164,0.492799282073975,0.0,1.2396694214876,1.0282564163208,0.0,0.666666666666667,1.23966944217682,0.0,0.666666686534882,11.9887399673462 -InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.0,0.0,1.31037068367004,0.0,-0.6571,0.0,1.0,1.0,0.305435866117477,16.0169315338135,5.0,0.0811028182506561,3.28509926795959,0.0,0.0,0.173864006996155,0.0,0.0,0.0,-1.23300004005432,0.0,11.6014852523804,5.76,0.903278350830078,1.0,5.53086419753086,5.76000022888184,0.555555555555556,5.53086423873901,11.9989995956421 -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%2C1-4H3,13.1870088577271,0.40824830532074,17.2723503112793,0.0,3.8845,0.224656850099564,0.0,1.0,,15.9969310760498,4.0,-0.232138082385063,5.28758859634399,0.0768057405948639,0.607585906982422,0.154548421502113,0.170689880847931,3.0,2.0,3.75,0.546985328197479,53.0325355529785,6.31065759637188,,9.0,2.82333333333333,6.3106575012207,0.037037037037037,2.82333326339722,11.9932918548584 -InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,0.0,0.0,0.0,0.5416,0.0,0.0,0.0,0.308811187744141,15.9979419708252,2.0,0.0,3.88754177093506,0.0,0.0,0.153052613139153,0.0,0.0,0.0,0.32600000500679,0.0,0.0,1.33333333333333,0.174728348851204,0.0,0.0,1.33333337306976,0.0,,11.9966878890991 -InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,9.1254653930664,0.0,0.0,0.0,5.607,0.0370370373129845,0.0,0.0,0.914204061031342,34.9739570617676,0.0,-0.0473261401057243,7.47172689437866,0.015625,0.222222223877907,0.167216703295708,0.106302507221699,6.0,0.0,4.27799987792969,0.666666686534882,69.986946105957,3.39506172839506,6.83276057955595e-09,0.0,1.5625,3.3950617313385,0.0,1.5625,11.9985628128052 -InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.333333343267441,0.0,5.65685415267944,0.0,2.9934,0.0833333358168602,0.0,0.0,0.569053709506989,34.9701538085938,0.0,-0.00136178592219949,6.00330066680908,0.0277777779847383,0.16666667163372,0.120973698794842,0.0629940778017044,6.0,0.0,1.97000002861023,0.0,5.90347480773926,2.52,6.19980067284587e-10,0.0,1.8,2.51999998092651,0.0,1.79999995231628,11.9985628128052 -InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,1.0,0.0,0.0,0.0,1.991,0.0,0.0,0.0,0.807429075241089,19.0020332336426,0.0,0.111502200365067,2.65272426605225,0.0,0.0,0.357081592082977,0.0,0.0,0.0,1.182000041008,0.333333343267441,0.0,2.22222222222222,2.40343656088271e-09,0.0,3.0,2.22222232818604,0.0,3.0,11.9978256225586 -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%2C1-6H3,1.97008371353149,0.5,12.6900701522827,0.0,6.0811,0.0589255653321743,0.0,0.0,0.212240010499954,15.9959259033203,2.0,-0.0149074355140328,3.79320883750916,0.0441941730678082,0.218443363904953,0.258701413869858,0.158098042011261,6.0,0.0,6.89799976348877,0.367851138114929,27.9962768554688,10.87109375,1.6277437210083,3.0,8.79238754325259,10.87109375,0.291666666666667,8.79238796234131,11.8900003433228 -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%2C1-2H3,5.00828838348389,0.0,21.1690063476562,0.0,4.8286,0.16666667163372,0.0,0.0,0.309048175811768,15.9959239959717,2.0,-0.00503200432285666,4.86094284057617,0.0555555559694767,0.262891709804535,0.108995750546455,0.0526229776442051,10.0,0.0,4.05200004577637,0.191638320684433,28.6641845703125,7.85204081632653,1.30027365684509,2.0,4.25,7.85204076766968,0.19047619047619,4.25,11.8500003814697 -InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,6.33538293838501,1.0,0.0,0.0294627826660872,1.1582,0.281063169240952,0.0,0.0,0.734025835990906,34.9710578918457,3.0,-0.34016889333725,4.66787052154541,0.0756222903728485,0.462506860494614,0.313847154378891,0.106373578310013,1.0,1.0,0.917999982833862,0.389911323785782,46.0954704284668,3.1640625,0.464303612709045,0.0,1.6,3.1640625,0.0909090909090909,1.60000002384186,11.9985771179199 -InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,1.0,0.0,4.74510288238525,0.0,1.44,0.102062076330185,1.0,1.0,0.400507181882858,15.9959211349487,4.0,-0.0894711911678314,3.29201984405518,0.0320750139653683,0.0589255653321743,0.255537241697311,0.0160375069826841,5.0,0.0,0.777999997138977,0.232307806611061,13.4354858398438,4.88888888888889,0.9534432888031,0.0,2.77777777777778,4.88888883590698,0.25,2.77777767181396,11.8500003814697 -InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,5.26933193206787,0.0,15.0080585479736,0.0,3.1348,0.136082768440247,0.0,0.0,0.285993725061417,14.0040884017944,2.0,-0.00530712259933352,5.93190622329712,0.0481125228106976,0.350732952356339,0.109306521713734,0.0999465584754944,8.0,0.0,1.18599998950958,0.416666656732559,16.3323707580566,5.10416666666667,0.573168694972992,0.0,2.83111111111111,5.10416650772095,0.0588235294117647,2.83111119270325,11.8500003814697 -InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,3.95055055618286,0.666666686534882,6.12046384811401,0.0340206921100616,2.7848,0.20412415266037,0.400000005960464,0.0,,16.0169334411621,3.0,0.265766769647598,3.38606548309326,0.0466586165130138,0.446958005428314,0.277969419956207,0.071328766644001,0.0,2.0,2.51799988746643,0.25,22.1558494567871,5.10416666666667,,6.0,3.02972651605232,5.10416650772095,0.117647058823529,3.02972650527954,11.9989995956421 -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%2C1-6H3,5.91002893447876,2.60954189300537,11.9873542785645,0.127240225672722,1.1109,0.383276641368866,0.0,1.0,0.218657091259956,16.0016689300537,7.0,-0.0712261125445366,4.9506516456604,0.225366085767746,0.594116032123566,0.299705773591995,0.301487296819687,2.0,2.0,0.513999998569489,2.00703620910645,57.5659294128418,10.08,2.25363993644714,4.0,5.25777777777778,10.0799999237061,0.333333333333333,5.25777769088745,11.9961462020874 -InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.333333343267441,0.0,2.48111128807068,0.0,3.0988,0.0,0.0,1.0,0.430482149124146,34.9693794250488,3.0,-0.0232883598655462,6.17049980163574,0.0,0.0,0.104249462485313,0.0,1.0,0.0,2.74499988555908,0.117851130664349,21.4668483734131,6.50887573964497,0.902109920978546,0.0,5.32544378698225,6.50887584686279,0.545454545454545,5.32544374465942,11.9985437393188 -InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,1.0,0.0,6.55071020126343,0.0,1.6577,0.102062076330185,0.755928933620453,1.0,0.305885583162308,16.0168743133545,5.0,-0.0802186280488968,3.15974450111389,0.0248451996594667,0.0589255653321743,0.173576682806015,0.0124225998297334,3.0,1.0,-0.542999982833862,0.117851130664349,15.0482978820801,7.30246913580247,1.02784049510956,2.0,5.04,7.30246925354004,0.4,5.03999996185303,11.9989995956421 -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%2C8-9H2,1.55034387111664,1.44948661327362,8.80964183807373,0.071288488805294,1.2879,0.485744595527649,1.02598559856415,2.0,,16.0171546936035,6.0,0.475537300109863,3.35176467895508,0.138733416795731,0.586881160736084,0.360451966524124,0.113020822405815,0.0,3.0,1.02499997615814,0.284517794847488,30.2314853668213,8.39273356401384,,4.0,4.98866213151927,8.39273357391357,0.2,4.9886622428894,11.9989995956421 -InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,0.0,3.96540641784668,0.0,2.3296,0.102062076330185,0.0,0.0,0.439180463552475,12.1500825881958,0.0,0.0,5.47908926010132,0.0320750139653683,0.0721687823534012,0.0922131165862083,0.0185185186564922,6.0,0.0,2.93700003623962,0.0,3.0,3.11111111111111,1.1924372600447e-09,0.0,1.8,3.11111116409302,0.125,1.79999995231628,11.8500003814697 -InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.0,0.0,1.0,0.0,0.9016,0.0,0.0,0.0,0.24689719080925,31.9720706939697,3.0,-0.0414497964084148,5.28474187850952,0.0,0.0,0.132672294974327,0.0,0.0,0.0,1.17799997329712,0.0,8.67194080352783,5.14285714285714,0.447018951177597,0.0,5.0,5.14285707473755,0.428571428571429,5.0,11.8900003433228 -InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.0,0.0,0.5,0.0,0.4825,0.0,1.0,1.0,0.42748036980629,15.9982604980469,5.0,-0.0823924243450165,3.21643424034119,0.0,0.0,0.253964155912399,0.0,0.0,0.0,0.273999989032745,0.16666667163372,7.15830421447754,3.9375,0.531398475170135,0.0,2.8125,3.9375,0.428571428571429,2.8125,11.9965486526489 -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%29,5.97347211837769,0.200000002980232,12.4941129684448,0.0360843911767006,3.2366,0.343013048171997,0.0,0.0,0.253967136144638,31.97483253479,4.0,-0.0616745948791504,5.33178615570068,0.105281695723534,0.538794755935669,0.157524526119232,0.139730125665665,8.0,2.0,-0.702000021934509,0.386082768440247,34.6864929199219,6.40582726326743,1.14332175254822,0.0,3.12244897959184,6.40582704544067,0.136363636363636,3.12244892120361,11.9989995956421 -InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.0,0.0,0.0,0.0,-0.018,0.0,1.0,1.0,0.257719427347183,16.0168704986572,4.0,-0.0688305199146271,3.08091640472412,0.0,0.0,0.173539713025093,0.0,0.0,0.0,-0.625999987125397,0.0,5.0517430305481,5.14285714285714,0.806261599063873,1.0,5.0,5.14285707473755,0.571428571428571,5.0,11.9989995956421 -InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.0,1.10520946979523,0.0,0.0,0.6574,0.102062076330185,0.0,1.0,0.161058694124222,30.973762512207,5.0,-0.214201137423515,3.62099266052246,0.0456435456871986,0.0510310381650925,0.390082091093063,0.0306339431554079,0.0,1.0,-1.04700005054474,0.27629292011261,16.4278030395508,4.296875,1.40049314498901,0.0,2.25,4.296875,0.25,2.25,11.8999996185303 -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%29,2.52506470680237,0.721124768257141,6.06319618225098,0.113077633082867,2.7477,0.287457466125488,0.458566069602966,0.0,0.210162177681923,31.9720726013184,6.0,0.266496360301971,3.41172909736633,0.111281804740429,0.474854648113251,0.277929544448853,0.113859154284,0.0,2.0,2.51999998092651,0.25,28.0518188476562,6.25,,4.0,3.48444444444444,6.25,0.222222222222222,3.48444437980652,11.9989995956421 -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%29,0.965489387512207,0.142857149243355,6.74402570724487,0.0,1.99,0.0833333358168602,0.0,0.0,0.312194555997849,15.9982614517212,4.0,-0.00546349631622434,4.61833667755127,0.0277777779847383,0.117851130664349,0.232839614152908,0.0252291187644005,6.0,0.0,1.57599997520447,0.0,13.4948320388794,5.671875,0.1422358751297,0.0,4.1522491349481,5.671875,0.307692307692308,4.15224933624268,11.9962682723999 -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%2C1-3H3,10.2642030715942,1.48225665092468,25.1329002380371,0.0867033451795578,3.1069,0.605919063091278,0.0,0.0,0.313517659902573,16.0008125305176,6.0,0.0683135539293289,4.6903076171875,0.384256362915039,1.60370373725891,0.193178728222847,0.926156997680664,5.0,1.0,2.48300004005432,1.59919655323029,81.5191421508789,8.29369797859691,1.81983470916748,9.0,3.22222222222222,8.29369831085205,0.138888888888889,3.22222232818604,11.9961252212524 -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%29,4.67604637145996,0.666666686534882,20.8120422363281,0.0,3.0621,0.234708055853844,0.0,0.0,0.289323061704636,16.0061473846436,3.0,0.148508116602898,4.24600172042847,0.106586590409279,0.349584937095642,0.361901521682739,0.147498190402985,9.0,0.0,4.16200017929077,0.888561725616455,31.9962768554688,7.48611111111111,1.49990940093994,3.0,4.15879017013232,7.48611116409302,0.16,4.15879011154175,11.9884157180786 -InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,1.53261888027191,0.0,12.3619976043701,0.0,3.0022,0.16666667163372,0.0,0.0,0.386057108640671,31.9720726013184,3.0,-0.00263429433107376,5.69485330581665,0.0555555559694767,0.284517794847488,0.105317510664463,0.100116394460201,12.0,0.0,0.731000006198883,0.0,15.6719408035278,5.36507936507936,0.769272267818451,0.0,3.5,5.36507940292358,0.125,3.5,11.8500003814697 -InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,2.94168281555176,0.365148365497589,9.72190475463867,0.0294627826660872,1.6347,0.234708055853844,0.0,0.0,0.345609664916992,15.996922492981,3.0,0.0217187218368053,5.37238645553589,0.0580769516527653,0.301472395658493,0.207053765654564,0.061677772551775,6.0,1.0,0.847000002861023,0.201184466481209,13.6604595184326,4.02216066481994,0.869918465614319,1.0,1.92,4.02216053009033,0.142857142857143,1.91999995708466,11.8500003814697 -InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,0.0,0.0,0.0,1.0816,0.125,0.0,0.0,0.301555812358856,14.0030765533447,1.0,0.00331744039431214,5.71635961532593,0.0286887660622597,0.0,0.145878687500954,0.0,3.0,1.0,-0.0410000011324883,0.0,0.0,2.22222222222222,2.3196640164258e-09,0.0,1.33333333333333,2.22222232818604,0.0,1.33333337306976,11.8500003814697 -InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,1.0,0.0,4.29827976226807,0.0,2.4264,0.0833333358168602,0.0,0.0,0.470892876386642,15.9959192276001,0.0,-0.00380472932010889,3.64778113365173,0.0277777779847383,0.131445854902267,0.16107976436615,0.0402003787457943,5.0,0.0,3.00600004196167,0.232307806611061,10.1587371826172,3.40828402366864,0.184323191642761,0.0,1.99111111111111,3.40828394889832,0.1,1.99111115932465,11.8900003433228 -InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,2.4547,0.0,0.0,0.0,0.817894101142883,78.9204025268555,0.0,0.0,8.25382423400879,0.0,0.0,0.243977874517441,0.0,0.0,0.0,3.08800005912781,0.0,0.0,1.33333333333333,0.628481268882751,0.0,0.0,1.33333337306976,0.0,,11.9998188018799 -InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.0,1.0,0.0,0.125156536698341,0.8173,0.25,0.0,0.0,0.458583474159241,31.9720706939697,3.0,-0.0864193812012672,5.98199987411499,0.102189891040325,0.125,0.267782419919968,0.0208594240248203,0.0,1.0,-0.78600001335144,0.0,0.0,1.5,0.60674524307251,1.0,1.18518518518519,1.5,0.0,1.1851851940155,11.9970207214355 -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%29,2.10257887840271,0.0,9.3907413482666,0.0,-0.1391,0.0680413842201233,0.0,0.0,0.441445916891098,15.9979238510132,4.0,0.0268169119954109,3.89729380607605,0.0240562614053488,0.184195280075073,0.283392518758774,0.0354054644703865,7.0,0.0,0.888000011444092,0.16666667163372,11.6604595184326,5.0242214532872,0.832453846931458,0.0,3.7037037037037,5.02422142028809,0.153846153846154,3.70370364189148,11.8500003814697 -InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,1.0,0.0,4.29827976226807,0.0,1.7232,0.0833333358168602,0.0,0.0,0.436189651489258,31.9748306274414,3.0,0.00722408667206764,6.84830188751221,0.0277777779847383,0.125,0.322031021118164,0.0518641658127308,5.0,0.0,-0.377999991178513,0.436886727809906,15.1608924865723,3.1640625,0.570842087268829,0.0,2.21453287197232,3.1640625,0.0909090909090909,2.21453285217285,11.9989995956421 -InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.965489387512207,0.0,10.1704950332642,0.0,3.8281,0.185395404696465,0.0,0.0,0.495340555906296,15.9949188232422,2.0,-0.00537424627691507,3.40496802330017,0.0598527938127518,0.19001992046833,0.107915632426739,0.0423489958047867,12.0,0.0,1.54799997806549,0.0,14.1627397537231,5.915,0.620041191577911,0.0,3.5,5.91499996185303,0.1875,3.5,11.8500003814697 -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%29,2.38110160827637,0.0,1.31037068367004,0.0527046285569668,0.4721,0.207336157560349,2.49804949760437,2.0,0.274574011564255,16.0168743133545,7.0,-0.01543696410954,3.43913173675537,0.102627165615559,0.332864671945572,0.174828320741653,0.119389027357101,0.0,1.0,0.00999999977648258,0.298720806837082,23.8999347686768,5.18559556786704,1.88888919353485,1.0,2.5344,5.18559551239014,0.214285714285714,2.53439998626709,11.9989995956421 -InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.0,0.0,1.7762,0.0,0.0,0.0,0.645502924919128,78.91943359375,0.0,0.0165898129343987,6.54528713226318,0.0,0.0,0.0982715487480164,0.0,0.0,0.0,2.41599988937378,0.0,0.0,3.0,0.400547921657562,0.0,4.0,3.0,0.333333333333333,4.0,11.9989070892334 -InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,0.0,2.0,0.0,2.0714,0.0,0.0,0.0,0.654118299484253,34.9710578918457,0.0,-3.46944695195361e-18,5.65861177444458,0.0,0.0,0.114917285740376,0.0,0.0,0.0,2.37899994850159,0.0,8.71275329589844,3.2,0.718906223773956,1.0,3.0,3.20000004768372,0.4,3.0,11.9986352920532 -InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.333333343267441,0.0,5.79553556442261,0.0,1.4642,0.185395404696465,0.0,0.0,0.322249978780746,15.9977855682373,2.0,0.081031359732151,4.68258380889893,0.0561312772333622,0.19001992046833,0.10557546466589,0.0408723466098309,6.0,1.0,0.903999984264374,0.0,7.66418409347534,3.6,0.352565735578537,1.0,1.97530864197531,3.59999990463257,0.25,2.5,11.9967565536499 -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%29,1.5,0.0,4.24583578109741,0.0,1.4234,0.0680413842201233,0.0,0.0,0.360716819763184,31.972677230835,4.0,-0.0777667835354805,5.03663396835327,0.0144337564706802,0.184195280075073,0.224180117249489,0.0360260978341103,2.0,1.0,0.88400000333786,0.0,17.113899230957,4.13265306122449,0.42350560426712,2.0,2.84444444444444,4.13265323638916,0.181818181818182,2.84444451332092,11.9984836578369 -InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.65096366405487,0.0,5.85380077362061,0.0,1.5858,0.0680413842201233,0.0,0.0,0.221239015460014,15.9949169158936,2.0,0.0512384288012981,4.83613586425781,0.0240562614053488,0.184195280075073,0.0929321274161339,0.0477660782635212,5.0,0.0,0.955999970436096,0.117851130664349,7.83064794540405,3.40828402366864,0.162606492638588,0.0,1.99111111111111,3.40828394889832,0.1,1.99111115932465,11.9934787750244 -InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.0,0.0,0.81649661064148,0.0,0.6191,0.0,2.37841415405273,1.0,0.458023548126221,16.0169334411621,5.0,-0.135909050703049,3.21959161758423,0.0,0.0,0.237175405025482,0.0,0.0,0.0,1.25399994850159,0.117851130664349,17.6776180267334,6.50887573964497,1.00719952583313,1.0,5.32544378698225,6.50887584686279,0.545454545454545,5.32544374465942,11.9989995956421 -InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.0,0.0,0.81649661064148,0.0,0.8726,0.0,1.0,1.0,0.313002675771713,15.9982604980469,5.0,-0.083023726940155,3.29502773284912,0.0,0.0,0.253977745771408,0.0,0.0,0.0,0.632000029087067,0.16666667163372,9.32448959350586,4.83950617283951,0.784934878349304,1.0,3.55555555555556,4.83950614929199,0.5,3.55555558204651,11.9964609146118 -InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,1.31037068367004,0.0,6.64172744750977,0.040824830532074,1.4844,0.383125245571136,0.0,2.0,0.259011954069138,15.9949188232422,3.0,0.0758760347962379,4.99629163742065,0.150803759694099,0.494860619306564,0.222497880458832,0.161230936646461,6.0,1.0,0.361000001430511,0.334355771541595,17.8269233703613,4.24489795918367,1.39955365657806,2.0,2.02040816326531,4.24489784240723,0.0666666666666667,2.02040815353394,11.9934062957764 -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%29,6.06963872909546,0.0,11.4985065460205,0.0,2.9532,0.136082768440247,0.0,0.0,0.363943547010422,34.9688529968262,6.0,-0.0740996673703194,3.98049855232239,0.0535190440714359,0.348461717367172,0.145626917481422,0.141539007425308,4.0,1.0,0.679000020027161,0.232307806611061,48.7376441955566,10.2222222222222,1.55893349647522,1.0,6.68244575936884,10.222222328186,0.24,6.68244552612305,11.8900003433228 -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,4.50879764556885,0.0,16.1034393310547,0.0,3.0987,0.240950956940651,0.0,0.0,0.389558434486389,15.9949197769165,3.0,0.0234450977295637,5.22161436080933,0.080686129629612,0.352613568305969,0.205900654196739,0.0878422856330872,14.0,0.0,2.65599989891052,0.219821989536285,24.7133178710938,6.63520408163265,1.78918623924255,0.0,3.36596055514974,6.63520431518555,0.0952380952380952,3.36596059799194,11.8500003814697 -InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,1.0,0.0,4.74510288238525,0.0,1.7399,0.102062076330185,0.0,0.0,0.321906268596649,15.9949169158936,1.0,0.000553774007130414,4.90233945846558,0.0320750139653683,0.0589255653321743,0.0912720337510109,0.0185185186564922,5.0,0.0,1.11899995803833,0.16666667163372,5.66418409347534,3.2396694214876,0.590137004852295,1.0,2.0,3.23966932296753,0.111111111111111,2.0,11.8500003814697 -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%2C1H3,21.3672943115234,1.44741547107697,16.7302055358887,0.162714943289757,2.2765,0.661460280418396,0.0,0.0,0.324212074279785,15.9999399185181,6.0,-0.382040768861771,4.87101793289185,0.263788491487503,1.16455733776093,0.277479946613312,0.357752442359924,6.0,3.0,0.456000000238419,0.563091933727264,53.1858177185059,5.5,0.989218771457672,2.0,2.08284023668639,5.5,0.037037037037037,2.08284020423889,11.8999996185303 -InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,2.1425,0.0,0.0,0.0,0.807787954807281,78.9185180664062,0.0,0.0,6.52099990844727,0.0,0.0,0.27433830499649,0.0,0.0,0.0,2.41199994087219,0.0,0.0,1.33333333333333,0.479520052671432,0.0,0.0,1.33333337306976,0.0,,11.9998188018799 -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%29,3.95055055618286,0.666666686534882,3.99735641479492,0.0340206921100616,0.3882,0.20412415266037,0.536342144012451,0.0,,16.0169353485107,4.0,0.115901544690132,3.398029088974,0.0528985671699047,0.446958005428314,0.277953714132309,0.0679118558764458,0.0,2.0,1.74699997901917,0.25,23.4019985198975,5.10416666666667,,3.0,3.02972651605232,5.10416650772095,0.117647058823529,3.02972650527954,11.9989995956421 -InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.0,1.0,0.0,0.0,1.1021,0.0,0.0,0.0,0.201028555631638,30.973762512207,3.0,-0.152551680803299,2.7684953212738,0.0,0.0,0.313103824853897,0.0,0.0,0.0,-0.214000001549721,0.0,1.0,2.34375,0.541653692722321,0.0,2.66666666666667,2.34375,0.333333333333333,2.66666674613953,11.9965486526489 -InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,1.9864,0.0,0.0,0.0,0.811050951480865,34.9710578918457,0.0,0.0,5.93843698501587,0.0,0.0,0.286561369895935,0.0,0.0,0.0,2.07399988174438,0.0,0.0,1.33333333333333,0.450002431869507,0.0,0.0,1.33333337306976,0.0,,11.9994735717773 -InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.0,0.0,0.0,0.0,3.7403,0.0,1.0,1.0,0.163445338606834,16.0168190002441,3.0,-0.0256960652768612,3.14517140388489,0.0,0.0,0.173591181635857,0.0,0.0,0.0,4.48899984359741,0.0,10.6644620895386,11.0769230769231,0.938256084918976,8.0,11.0,11.0769233703613,0.769230769230769,11.0,11.9989995956421 -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%29,16.2191200256348,1.31556057929993,6.89236164093018,0.143905058503151,-0.7562,1.08718776702881,0.333333343267441,1.0,0.309534221887589,15.9989433288574,8.0,0.0280036497861147,4.43083429336548,0.58327841758728,2.27339005470276,0.275514304637909,0.980404198169708,4.0,3.0,-0.252000004053116,0.983764111995697,56.5798225402832,5.75,2.1076123714447,3.0,2.07428571428571,5.75,0.148148148148148,2.19809699058533,11.9943437576294 -InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,0.0,0.0,0.0,0.6545,0.102062076330185,1.0,1.0,0.291107505559921,31.9720706939697,4.0,0.0120705673471093,3.32324814796448,0.136930644512177,0.0721687823534012,0.121190242469311,0.0612372420728207,0.0,1.0,0.714999973773956,0.0,5.77764797210693,3.11111111111111,0.607934594154358,0.0,1.8,3.11111116409302,0.125,1.79999995231628,11.8999996185303 -InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,9.1254653930664,0.0,0.0,0.0,3.6444,0.0370370373129845,0.0,0.0,0.817620098590851,34.9739570617676,0.0,-0.0746820494532585,7.54407739639282,0.0370370373129845,0.222222223877907,0.146525427699089,0.251976311206818,0.0,0.0,3.83400011062622,0.666666686534882,69.986946105957,3.39506172839506,0.903157353401184,6.0,1.5625,3.3950617313385,0.0,1.5625,11.9985628128052 -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%29,0.0,2.41305565834045,37.7282447814941,0.0,5.7676,0.33791571855545,0.0,0.0,0.522074639797211,31.9750823974609,22.0,-0.122197970747948,5.21805763244629,0.125863581895828,0.897162735462189,0.30017551779747,0.273863315582275,26.0,0.0,-2.9300000667572,2.47303819656372,164.513732910156,19.076893502499,0.891290247440338,0.0,11.0048209366391,19.0768928527832,0.169230769230769,11.0048208236694,11.9961042404175 -InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,0.0,1.0,0.0721687823534012,0.7181,0.144337564706802,0.0,0.0,0.157739534974098,14.0082683563232,1.0,0.00833440199494362,5.49149465560913,0.0721687823534012,0.0,0.0551623143255711,0.0,0.0,1.0,-0.174999997019768,0.0,0.0,1.63265306122449,0.806867122650146,0.0,0.979591836734694,1.63265311717987,0.0,0.979591846466064,11.9946517944336 -InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.0,0.0,0.0,0.0,1.0096,0.0,1.0,1.0,0.179799735546112,16.0168151855469,3.0,-0.0203725434839725,3.14579558372498,0.0,0.0,0.173698246479034,0.0,0.0,0.0,0.570999979972839,0.0,3.66418385505676,4.16666666666667,0.700938642024994,0.0,2.66666666666667,4.16666650772095,0.5,2.66666674613953,11.9989995956421 -InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,1.0,0.0,0.0,0.0,3.0682,0.0,0.0,0.0,0.958716094493866,34.9720077514648,0.0,0.0448405742645264,6.75458335876465,0.0,0.0,0.246189966797829,0.0,0.0,0.0,3.02600002288818,0.333333343267441,0.0,2.22222222222222,4.73488248609044e-10,0.0,3.0,2.22222232818604,0.0,3.0,11.998706817627 -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%29,17.0322761535645,0.708947658538818,40.2944183349609,0.0,9.9246,0.413860529661179,0.0,0.0,0.516126334667206,31.9740791320801,14.0,0.0667069405317307,5.56814384460449,0.145334750413895,0.846838653087616,0.302706837654114,0.269423484802246,27.0,0.0,1.63100004196167,1.69048857688904,123.27668762207,18.092665067542,3.58880996704102,0.0,10.9936224489796,18.0926647186279,0.169491525423729,10.9936227798462,11.8500003814697 -InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,2.38110160827637,0.825481832027435,2.30940103530884,0.0,1.047,0.0680413842201233,0.0,0.0,0.180482730269432,15.9989643096924,4.0,-0.252439826726913,3.8557140827179,0.0226804614067078,0.184195280075073,0.260687798261642,0.0546201802790165,0.0,1.0,1.24000000953674,0.0,15.2093982696533,4.296875,0.932610154151917,2.0,3.515625,4.296875,0.166666666666667,3.515625,11.9967775344849 -InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.65096366405487,0.0,5.85380077362061,0.0,1.8856,0.0680413842201233,0.0,0.0,0.223924398422241,14.0030784606934,1.0,0.00116423820145428,5.87873315811157,0.0240562614053488,0.20412415266037,0.139932289719582,0.0620014108717442,4.0,0.0,1.10800004005432,0.16666667163372,4.33237028121948,2.72222222222222,0.16421914100647,0.0,1.70414201183432,2.72222232818604,0.0,1.70414197444916,11.8500003814697 -InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.0,0.0,2.14913988113403,0.0,-1.6847,0.0,1.0,1.0,0.310242086648941,16.016996383667,6.0,0.080247737467289,3.29998850822449,0.0,0.0,0.173885747790337,0.0,0.0,0.0,-2.36500000953674,0.0,13.1549510955811,6.69421487603306,1.07263445854187,1.0,5.28925619834711,6.69421482086182,0.6,5.28925609588623,11.9989995956421 -InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,0.0,0.0,0.0,1.3956,0.0,0.0,0.0,0.516574859619141,34.9701538085938,1.0,-0.0687064453959465,4.77278184890747,0.0,0.0,0.186238631606102,0.0,0.0,0.0,0.833999991416931,0.0,8.71275329589844,4.0,0.451100260019302,0.0,4.0,4.0,0.5,4.0,11.998706817627 -InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,0.0,1.31037068367004,0.0,-0.104,0.0,1.41421353816986,1.0,0.292564392089844,16.0169315338135,6.0,-0.0670111775398254,3.34048342704773,0.0,0.0,0.236371263861656,0.0,0.0,0.0,-0.633000016212463,0.117851130664349,14.708324432373,6.69421487603306,1.03097522258759,0.0,4.44444444444444,6.69421482086182,0.5,4.44444465637207,11.9989995956421 -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%2922,22.3797340393066,0.0,0.0,0.0,11.1039,0.0740740746259689,0.0,0.0,0.86932098865509,78.927360534668,1.0,-0.0133869862183928,9.58401584625244,0.03125,0.422748655080795,0.155495092272758,0.319626659154892,12.0,0.0,9.27099990844727,1.20315861701965,493.314270019531,7.08692476260044,1.47742342948914,0.0,3.25443786982249,7.08692455291748,0.0833333333333333,3.2544379234314,11.9988374710083 -InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.0,0.0,1.59054148197174,0.0,-1.7748,0.0,0.0,0.0,0.338148295879364,16.0169315338135,4.0,0.0137762976810336,2.96630382537842,0.0,0.0,0.287198930978775,0.0,0.0,0.0,-1.74500000476837,0.0,7.57763814926147,7.11111111111111,0.462499707937241,1.0,7.0,7.11111116409302,0.666666666666667,7.0,11.9989995956421 -InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,1.5,1.0,0.0,2.6804,0.0,0.0,0.0,0.474609404802322,34.970157623291,4.0,-0.253500878810883,3.13474416732788,0.0,0.0,0.457887351512909,0.0,0.0,0.0,1.20700001716614,0.0,22.2203903198242,4.79289940828402,0.675791501998901,0.0,4.44444444444444,4.79289960861206,0.4,4.44444465637207,11.9985990524292 -InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.0,0.0,0.0,0.0,-0.4081,0.0,1.0,1.0,0.257888227701187,16.0168704986572,4.0,0.0271127112209797,3.01596093177795,0.0,0.0,0.173584669828415,0.0,0.0,0.0,-0.984000027179718,0.0,4.21764993667603,4.16666666666667,0.739146888256073,0.0,3.84,4.16666650772095,0.5,3.83999991416931,11.9989995956421 -InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,0.0,0.0,1.9777,0.0,0.0,0.0,0.49403327703476,34.9701538085938,0.0,-0.0365978591144085,5.25948715209961,0.0,0.0,0.087548516690731,0.0,1.0,0.0,2.09899997711182,0.0,8.71275329589844,4.0,0.279278516769409,0.0,4.0,4.0,0.25,4.0,11.9986352920532 -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%29,3.71151256561279,0.381571412086487,10.4897899627686,0.0,0.906599999999999,0.0833333358168602,0.0,0.0,0.506268978118896,78.9183349609375,4.0,0.0099865747615695,4.26273488998413,0.0277777779847383,0.107038088142872,0.304283171892166,0.0252291187644005,8.0,0.0,1.22800004482269,0.232307806611061,47.0218544006348,6.66666666666667,0.794489204883575,0.0,4.42361111111111,6.66666650772095,0.25,4.42361116409302,11.9962329864502 -InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.0,0.0,0.0,0.0,1.3418,0.0,1.0,1.0,0.345149308443069,16.0168170928955,3.0,-0.0338809154927731,3.34783816337585,0.0,0.0,0.174141317605972,0.0,2.0,0.0,0.9549999833107,0.0,7.99655437469482,6.125,0.688351392745972,0.0,4.5,6.125,0.625,4.5,11.9989995956421 -InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.0,0.0,1.0,0.0,-0.0196,0.0,1.0,1.0,0.259803473949432,16.0168704986572,4.0,0.0180034972727299,3.09585380554199,0.0,0.0,0.173602670431137,0.0,0.0,0.0,-0.523999989032745,0.0,6.38383531570435,3.9375,0.78641277551651,1.0,5.0,3.9375,0.428571428571429,5.0,11.9989995956421 -InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.5,0.0,2.14913988113403,0.0,-0.1765,0.0680413842201233,1.41421353816986,1.0,0.433315604925156,16.0061435699463,6.0,-0.232845887541771,3.23154306411743,0.025000000372529,0.184195280075073,0.413053452968597,0.032566886395216,0.0,1.0,-0.819000005722046,0.117851130664349,10.4862394332886,3.40828402366864,0.279832601547241,1.0,1.99111111111111,3.40828394889832,0.1,1.99111115932465,11.9887866973877 -InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.965489387512207,0.0,6.29469060897827,0.0,2.4335,0.0833333358168602,0.5,1.0,0.432562589645386,34.9688529968262,3.0,-0.0961920469999313,4.76735353469849,0.0277777779847383,0.142258897423744,0.278573483228683,0.0453859269618988,6.0,0.0,0.754000008106232,0.235702261328697,13.1144771575928,5.0242214532872,0.460579693317413,0.0,3.7037037037037,5.02422142028809,0.230769230769231,3.70370364189148,11.8500003814697 -InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,1.4215,0.0,0.0,0.0,0.566233694553375,34.9701538085938,0.0,0.0,4.95766448974609,0.0,0.0,0.185354650020599,0.0,0.0,0.0,1.51900005340576,0.0,0.0,2.0,0.319797992706299,0.0,0.0,2.0,0.0,0.0,11.9994735717773 -InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.0,0.0,0.0,0.0,3.6548,0.0,1.0,1.0,0.547702491283417,19.0038166046143,3.0,0.00148752145469189,3.11112141609192,0.0,0.0,0.410350888967514,0.0,0.0,0.0,4.00699996948242,0.0,19.8196353912354,7.43801652892562,0.805105745792389,4.0,12.25,7.43801641464233,0.5625,12.25,11.9974756240845 -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%2C1-2H3,5.26933193206787,0.565685451030731,16.784143447876,0.0,3.3054,0.136082768440247,0.0,0.0,0.428948193788528,15.9992961883545,6.0,0.190553590655327,3.39343595504761,0.0481125228106976,0.271017521619797,0.338548570871353,0.0652146935462952,10.0,0.0,5.04400014877319,0.25,35.9856605529785,9.33333333333333,0.65385627746582,0.0,4.75,9.33333301544189,0.217391304347826,4.75,11.9961776733398 -InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,5.9316611289978,1.24080646038055,4.27112150192261,0.0453609228134155,-2.9253,0.326092690229416,1.0,1.0,0.337268233299255,16.0,9.0,-0.234380409121513,4.30835771560669,0.115754850208759,0.601661562919617,0.17237862944603,0.145443856716156,0.0,2.0,-1.72200000286102,0.437684178352356,29.1673641204834,5.32544378698225,0.95729261636734,3.0,2.56,5.32544374465942,0.111111111111111,2.55999994277954,11.9962921142578 -InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.5,0.0,2.30940103530884,0.0,0.7822,0.0555555559694767,1.0,2.0,0.204225718975067,16.0168170928955,3.0,0.0512915141880512,3.37713432312012,0.0333333350718021,0.205950379371643,0.173829406499863,0.114907123148441,0.0,1.0,0.517000019550323,0.272165536880493,10.5227279663086,3.6,1.27599012851715,2.0,1.97530864197531,3.59999990463257,0.0909090909090909,1.9753086566925,11.9989995956421 -InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.0,0.0,1.0,0.0,1.5848,0.0,0.0,0.0,0.372185885906219,16.0168704986572,0.0,-0.0162322614341974,3.30446767807007,0.0,0.0,0.170593649148941,0.0,0.0,0.0,1.08500003814697,0.235702261328697,2.66418385505676,3.06122448979592,0.618882656097412,2.0,2.66666666666667,3.06122446060181,0.333333333333333,2.66666674613953,11.9989995956421 -InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,4.68954133987427,0.0,18.2539119720459,0.0288675129413605,3.9178,0.451859205961227,0.0,2.0,0.336389869451523,15.9959259033203,4.0,-0.0513858273625374,5.30177450180054,0.137000188231468,0.63146436214447,0.234621196985245,0.149133294820786,12.0,1.0,2.36999988555908,0.433583050966263,42.7606887817383,8.39273356401384,1.83251643180847,3.0,3.81944444444444,8.39273357391357,0.2,3.81944441795349,11.8500003814697 -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,6.37087631225586,0.721124768257141,25.5196952819824,0.0255155190825462,3.5601,0.492833852767944,0.0,0.0,0.43119353055954,15.9979343414307,4.0,-0.0209609065204859,4.90078210830688,0.148728296160698,0.861536383628845,0.295191198587418,0.193665519356728,14.0,1.0,1.61300003528595,0.611773610115051,47.9851036071777,6.9575,2.02137470245361,0.0,3.02140309155767,6.95749998092651,0.0740740740740741,3.02140307426453,11.8500003814697 -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%29,2.52506470680237,0.666666686534882,5.69378614425659,0.113077633082867,2.723,0.287457466125488,1.24957597255707,1.0,,31.9720726013184,5.0,0.246934324502945,3.41429138183594,0.111281804740429,0.464041620492935,0.277926117181778,0.113859154284,0.0,2.0,1.76800000667572,0.25,30.5556964874268,5.76,,4.0,3.48444444444444,5.76000022888184,0.222222222222222,3.48444437980652,11.9989995956421 -InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.5,0.5,2.0,0.117354027926922,0.3218,0.16666667163372,0.0,0.0,0.364107519388199,15.9977836608887,2.0,-0.0263363141566515,3.4194347858429,0.0340206921100616,0.0,0.281163245439529,0.0,0.0,1.0,0.321000009775162,0.0,1.33209192752838,1.25,0.552175760269165,2.0,0.75,1.25,0.0,0.75,11.9969358444214 -InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.0,0.0,1.31037068367004,0.0,0.7448,0.0,1.0,1.0,0.405809789896011,16.0168724060059,4.0,0.0163557380437851,3.34685683250427,0.0,0.0,0.17405204474926,0.0,2.0,0.0,-0.0130000002682209,0.0,10.8821125030518,5.76,0.890319406986237,0.0,5.53086419753086,5.76000022888184,0.555555555555556,5.53086423873901,11.9989995956421 -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%29,4.11402320861816,1.26253235340118,10.751633644104,0.0733043998479843,3.3799,0.234708055853844,0.0,0.0,,16.0016937255859,4.0,0.0113497218117118,3.41343760490417,0.0544982254505157,0.339345902204514,0.27817490696907,0.0521887913346291,1.0,2.0,2.62199997901917,0.370790809392929,27.8153190612793,6.43786982248521,,6.0,3.75,6.43787002563477,0.210526315789474,3.75,11.9937677383423 -InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,2.38110160827637,0.0,5.88526725769043,0.0,1.7217,0.102062076330185,1.0,1.0,0.360317379236221,16.0168724060059,4.0,0.0253563448786736,3.37545418739319,0.0320750139653683,0.0589255653321743,0.17385445535183,0.0185185186564922,5.0,0.0,0.671000003814697,0.343418926000595,17.7124824523926,5.77777777777778,1.42538261413574,2.0,3.27272727272727,5.77777767181396,0.285714285714286,3.27272725105286,11.9989995956421 -InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,2.38110160827637,0.0,4.58575630187988,0.0,2.8578,0.0680413842201233,0.0,0.0,0.57096141576767,15.9979257583618,0.0,0.00485660415142775,3.71671867370605,0.0240562614053488,0.146608799695969,0.164609462022781,0.0455728359520435,5.0,0.0,2.68199992179871,0.429300367832184,20.6774616241455,4.48148148148148,0.25259917974472,0.0,2.47933884297521,4.48148155212402,0.153846153846154,2.47933888435364,11.8900003433228 -InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,0.0,3.04182171821594,0.0,1.2688,0.102062076330185,0.0,,0.322327673435211,14.003077507019,1.0,-0.000180991701199673,5.40718269348145,0.0320750139653683,0.102062076330185,0.0978959873318672,0.0185185186564922,6.0,0.0,0.535000026226044,0.0,1.16618525981903,2.34375,0.00881668832153082,0.0,1.5,2.34375,0.0,1.5,11.8500003814697 -InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,1.65096366405487,0.333333343267441,5.85380077362061,0.0456435456871986,1.7088,0.253436774015427,0.0,0.0,0.409269422292709,16.0169315338135,2.0,0.0242553763091564,3.57327485084534,0.0735306888818741,0.244929805397987,0.175470590591431,0.0750136449933052,6.0,0.0,1.20899999141693,0.0833333358168602,13.519003868103,4.296875,0.0869079977273941,0.0,2.49307479224377,4.296875,0.166666666666667,2.49307489395142,11.9989995956421 -InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,1.53261888027191,0.0,10.8086843490601,0.0,1.2418,0.25,0.0,0.0,0.291955649852753,15.9989681243896,4.0,0.11322183907032,4.70726680755615,0.0758903026580811,0.353553384542465,0.107248842716217,0.0782360136508942,6.0,2.0,0.569999992847443,0.0,17.1028366088867,5.10416666666667,0.510223031044006,2.0,2.83111111111111,5.10416650772095,0.333333333333333,3.76923084259033,11.996711730957 -InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,1.19055080413818,0.0,2.22550916671753,0.079056940972805,1.9203,0.151374712586403,0.721124768257141,0.0,0.475538462400436,31.9720726013184,5.0,-0.178969472646713,3.9799542427063,0.0748838111758232,0.232307806611061,0.228400766849518,0.0663094148039818,0.0,1.0,1.09899997711182,0.16666667163372,22.2126979827881,5.77777777777778,0.536984503269196,0.0,3.96,5.77777767181396,0.285714285714286,3.96000003814697,11.9989995956421 -InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.0,1.5,0.0,0.0,2.8607,0.0,0.0,0.0,0.476328909397125,34.9710578918457,4.0,-0.0550851002335548,3.52768158912659,0.0,0.0,0.4540795981884,0.0,0.0,0.0,1.60500001907349,0.0,37.8250007629395,8.32,0.87349808216095,0.0,7.04,8.31999969482422,0.692307692307692,7.03999996185303,11.9985628128052 -InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,0.0,0.0,0.0,0.0166,0.0,0.0,0.0,0.21927747130394,15.9974164962769,1.0,0.0,3.54168629646301,0.0,0.0,0.0920329913496971,0.0,0.0,1.0,-0.189999997615814,0.0,0.0,0.222222222222222,0.239530131220818,0.0,0.0,0.222222223877907,0.0,0.0,11.997163772583 -InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.0,0.0,0.0,0.0,1.2752,0.0,0.0,0.0,0.452324569225311,31.9742794036865,2.0,-0.00359480432234704,5.09762191772461,0.0,0.0,0.278419822454453,0.0,1.0,0.0,1.72099995613098,0.0,3.66978526115417,5.0,0.420387774705887,0.0,5.33333333333333,5.0,0.4,5.33333349227905,11.9971828460693 -InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,5.76800155639648,0.0,19.1076068878174,0.0,6.0215,0.23814482986927,0.679617702960968,0.0,0.546991229057312,,3.0,-0.116598188877106,,0.0801875367760658,0.329094469547272,,0.0944978967308998,18.0,0.0,6.52899980545044,0.783269762992859,60.392936706543,10.7448015122873,2.1237461566925,0.0,6.75,10.7448015213013,0.21875,6.75,
\ No newline at end of file +SMILES,VCH-5,PolarSurfaceArea,Wlambda1.unity,BCUTw-1l,FPSA-3,XLogP,KierShape1,VCH-6,khs.dsN,VCH-7,khs.sssN,KierShape2,KierShape3,Kier2,ATSc4,Kier3,MolecularWeight,THSA,MolarRefractivity,AromaticBonds,FractionRotatableBonds,khs.ssCH2,SC-3,BCUTw-1h,HBA2,MDEN-23,LogP,SCH-6,BCUTc-1h,SCH-7 +InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,0.0,0.315825402736664,11.9989995956421,0.038679227232933,0.680999994277954,6.69421487603306,0.0,1.0,0.0,0.0,2.93877551020408,1.38271604938272,3.20000004768372,-0.00616778479889035,3.0,120.109996795654,245.332427978516,43.948,11.0,0.0,1.0,0.288675129413605,16.0009727478027,0.0,0.0,2.8398,0.0,0.0421749949455261,0.0 +InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,0.113077633082867,132.68,,11.9962682723999,,1.75300002098083,13.4320987654321,0.107108667492867,1.0,0.111772589385509,0.0,5.76,3.48444444444444,5.76000022888184,0.0501368045806885,3.48444437980652,246.182996749878,,64.0358,10.0,0.166666666666667,0.0,1.44570577144623,31.9720726013184,5.0,0.338061690330505,3.4424,0.287457466125488,0.277924805879593,0.464041620492935 +InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,0.0634834766387939,117.58,1.41690099239349,11.9967241287231,0.0432351902127266,2.2260000705719,16.3718820861678,0.0650428757071495,1.0,0.0592920705676079,1.0,7.85204081632653,5.37890625,7.85204076766968,-0.115356504917145,5.37890625,266.1519947052,514.452392578125,72.6864,10.0,0.238095238095238,1.0,1.5206207036972,15.9989767074585,4.0,1.15010142326355,0.2002,0.318041384220123,0.278212875127792,0.419897556304932 +InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0,0.0,1.17746520042419,11.9985237121582,0.0232380870729685,4.27099990844727,13.4320987654321,0.0448895953595638,0.0,0.147867605090141,0.0,5.32544378698225,2.56,5.32544374465942,0.0268668755888939,2.55999994277954,321.396991729736,529.982238769531,76.928,12.0,0.0555555555555556,0.0,1.32092034816742,34.9729766845703,0.0,0.0,6.6206,0.12359693646431,0.142961367964745,0.374108165502548 +InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,32.76,0.411713689565659,11.9970207214355,0.0703433454036713,-0.861999988555908,3.2,0.0,0.0,0.0,0.0,1.0,0.326530612244898,1.0,0.0379717871546745,0.639999985694885,68.0309982299805,175.477157592773,16.8258,0.0,0.2,2.0,0.20412415266037,15.9977836608887,2.0,0.0,-0.6225,0.0,0.10469364374876,0.0 +InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.0,82.25,1.2079039812088,11.8500003814697,0.0353563837707043,2.11100006103516,13.4320987654321,0.0445750132203102,,0.0474097840487957,,5.32544378698225,2.29072315558802,5.32544374465942,-0.326041221618652,2.29072308540344,220.142994880676,298.967010498047,58.317,6.0,0.111111111111111,1.0,1.29103946685791,15.9969263076782,5.0,0.0,1.2522,0.150174587965012,0.371319651603699,0.25716707110405 +InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,0.0544331036508083,130.47,,11.9962682723999,,1.18900001049042,14.409972299169,0.0568648241460323,1.0,0.0589754469692707,0.0,6.43786982248521,3.99583766909469,6.43787002563477,0.37240868806839,3.99583768844604,244.121994972229,,60.2638,10.0,0.210526315789474,1.0,1.44570577144623,16.0000019073486,6.0,0.512992799282074,2.2374,0.287457466125488,0.277987837791443,0.474854648113251 +InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.0,82.25,1.88644957542419,11.9962921142578,0.028369665145874,1.42299997806549,11.0769230769231,0.0125000001862645,2.0,0.0339611135423183,0.0,4.02216066481994,1.77514792899408,4.02216053009033,-0.339137047529221,1.77514791488647,172.098996162415,306.135467529297,42.921,0.0,0.153846153846154,2.0,1.22130084037781,15.9987058639526,5.0,0.0,0.7106,0.0481125228106976,0.371286273002625,0.212378948926926 +InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.0,49.28,0.685001134872437,11.8999996185303,0.0373480170965195,-0.642000019550323,6.125,0.0559016987681389,1.0,0.025000000372529,1.0,3.11111111111111,1.8,3.11111116409302,0.0311528146266937,1.79999995231628,106.063998222351,302.63916015625,26.4268,0.0,0.125,4.0,0.20412415266037,15.9949169158936,3.0,1.15470051765442,0.0539,0.102062076330185,0.124045446515083,0.0721687823534012 +InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.0,52.04,0.0151830138638616,11.9935512542725,0.0491460934281349,0.409000009298325,7.11111111111111,0.0240562614053488,0.0,0.0550550147891045,0.0,2.72222222222222,1.70414201183432,2.72222232818604,-0.00937795545905828,1.70414197444916,135.532997131348,320.409454345703,40.2768,6.0,0.0,0.0,0.760079681873322,34.9688529968262,2.0,0.0,1.5044,0.0680413842201233,0.0744823962450027,0.20412415266037 +InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,0.0,32.67,0.844774663448334,11.9989995956421,0.0335410684347153,1.39699995517731,10.0833333333333,0.0320750139653683,1.0,0.0226804614067078,1.0,5.61224489795918,4.0,5.61224508285522,-0.020195335149765,4.0,152.111996650696,403.946624755859,48.571,6.0,0.333333333333333,2.0,0.492799282073975,16.0168170928955,3.0,1.0,1.8423,0.102062076330185,0.173580422997475,0.0721687823534012 +InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,0.0,62.68,4.69412136077881,11.9989995956421,0.0484579876065254,-2.98799991607666,14.409972299169,0.133306607604027,2.0,0.261664479970932,0.0,5.17479191438763,2.65927977839335,17.40234375,-0.176460549235344,10.3834991455078,339.993993759155,660.654907226562,72.5092,0.0,0.157894736842105,0.0,8.41408634185791,31.9753112792969,4.0,0.0,3.4588,0.368499606847763,0.315759271383286,0.840221405029297 +InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,0.0,138.22,0.0160390604287386,11.8999996185303,0.0656425207853317,-1.60000002384186,14.9173553719008,0.0572916679084301,0.0,0.13378694653511,0.0,5.32525951557093,2.2032,5.32525968551636,-0.111594177782536,2.20320010185242,256.17999458313,416.599578857422,77.3986,12.0,0.0,0.0,1.77215361595154,15.9959259033203,6.0,0.0,0.790800000000001,0.148148149251938,0.248650923371315,0.510129749774933 +InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.039283711463213,38.69,0.680669069290161,11.9963550567627,0.0378152318298817,0.722000002861023,8.1,0.050458237528801,0.0,0.108646027743816,0.0,3.40828402366864,1.99111111111111,3.40828394889832,0.088327907025814,1.99111115932465,246.966996192932,269.60693359375,45.1808,0.0,0.2,2.0,0.70412415266037,126.904472351074,3.0,0.0,0.5437,0.151374712586403,0.170067086815834,0.267528623342514 +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%2C1H3,0.0441941730678082,43.37,0.688022136688232,11.8500003814697,0.0380838811397552,1.75199997425079,13.005,0.153896108269691,0.0,0.218667790293694,1.0,5.17479191438763,2.4,5.17479181289673,0.0136532988399267,2.40000009536743,226.169994354248,387.2265625,71.211,12.0,0.1,1.0,1.29794895648956,15.9959230422974,3.0,0.0,3.1085,0.37359693646431,0.227203205227852,0.619346439838409 +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%2C1-4H3,0.0,52.6,2.2133731842041,11.8900003433228,0.0307781230658293,7.65399980545044,26.0357142857143,0.0277777779847383,0.0,0.0277777779847383,0.0,15.7889273356401,10.0535395597858,15.7889270782471,-0.035453774034977,10.053539276123,352.259990692139,727.253967285156,113.619,6.0,0.571428571428571,10.0,1.15181839466095,15.9979391098022,4.0,0.0,6.43300000000001,0.0833333358168602,0.295188248157501,0.096225045621395 +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%29,0.144337564706802,105.2,1.1134375333786,11.8500003814697,0.0589109323918819,-0.528999984264374,10.5155555555556,0.172115340828896,0.0,0.193159401416779,0.0,4.68,2.5344,4.67999982833862,-0.00813751015812159,2.53439998626709,196.193998336792,390.255981445312,59.7725,11.0,0.133333333333333,1.0,0.826132595539093,31.9720726013184,5.0,0.0,1.6779,0.234708055853844,0.119251184165478,0.359116762876511 +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%29,0.0360843911767006,96.31,1.75332951545715,11.8900003433228,0.0408507436513901,-0.0810000002384186,18.7810650887574,0.113149493932724,0.0,0.189652025699615,0.0,8.13148283418554,4.0656,8.13148307800293,-0.0712273344397545,4.06559991836548,326.271994590759,556.706970214844,93.1562,16.0,0.192307692307692,1.0,1.67072820663452,31.9720726013184,5.0,0.0,3.7654,0.315235257148743,0.144396513700485,0.642931520938873 +InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.0,0.0,0.327195465564728,11.999472618103,0.0499071180820465,1.38199996948242,3.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,66.4619979858398,171.505767822266,11.828,0.0,0.0,1.0,0.0,34.9693794250488,0.0,0.0,1.1522,0.0,0.222844421863556,0.0 +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%2C2H3,0.0721687823534012,40.46,1.075523853302,11.8900003433228,0.0437849499285221,3.49300003051758,15.5232,0.347061187028885,0.0,0.712453961372375,0.0,5.25,2.11111111111111,5.25,0.00659458059817553,2.11111116409302,272.217992782593,494.365631103516,86.5066,6.0,0.0,6.0,2.3372950553894,15.995924949646,2.0,0.0,3.6126,0.459775775671005,0.131191223859787,1.06862235069275 +InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,1.01574110984802,11.998706817627,0.0,3.88199996948242,8.0,0.0,0.0,0.0,0.0,1.75,2.22222222222222,1.75,0.109680347144604,2.22222232818604,236.739994049072,305.882202148438,40.58,0.0,0.142857142857143,0.0,2.5,34.9739570617676,0.0,0.0,3.7268,0.0,0.357137441635132,0.0 +InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.0,72.8,0.712429642677307,11.9989995956421,0.0396923571825027,-0.377000004053116,10.0,0.0,1.0,0.0,1.0,5.76,7.0,5.76000022888184,-0.0204417463392019,7.0,136.065997123718,244.59489440918,33.3525,0.0,0.555555555555556,3.0,0.696923434734344,16.0169315338135,5.0,1.0,-0.8703,0.0,0.25894421339035,0.0 +InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,40.46,1.11554349757625e-07,11.9963550567627,0.0677900314331055,1.08299994468689,6.125,0.0277777779847383,,0.0248451996594667,,2.52,1.48760330578512,2.51999998092651,0.0249763056635857,1.48760330677032,104.063997268677,195.154006958008,29.7716,6.0,0.0,0.0,0.471404522657394,15.9982585906982,2.0,0.0,1.0978,0.0833333358168602,0.126760989427567,0.16666667163372 +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%2C1-5H3,0.127240225672722,97.5,2.06433606147766,11.996150970459,0.0332755111157894,0.90499997138977,23.280612244898,0.225366085767746,0.0,0.301487296819687,1.0,9.66686496133254,4.95074380165289,9.66686534881592,0.0220991708338261,4.95074367523193,350.220991134644,540.663146972656,98.5425,0.0,0.321428571428571,4.0,2.46021509170532,16.0008068084717,6.0,0.0,1.3419,0.383276641368866,0.29699581861496,0.594116032123566 +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%2C1-2H3,0.0441941730678082,37.38,1.41071796417236,11.8999996185303,0.0314273536205292,2.67700004577637,14.9173553719008,0.150477677583694,0.0,0.222629010677338,1.0,6.01171875,2.72,6.01171875,-0.106043800711632,2.72000002861023,250.191993713379,451.043853759766,78.525,12.0,0.136363636363636,1.0,1.48877549171448,15.9959239959717,3.0,0.0,3.1572,0.363402307033539,0.211797565221786,0.623909473419189 +InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0,20.23,1.05739271640778,11.8500003814697,0.0561859980225563,2.57100009918213,9.55102040816327,0.0598527938127518,,0.0423489958047867,,4.48148148148148,2.26843100189036,4.48148155212402,-0.00100874260533601,2.26843094825745,160.130995750427,351.009399414062,53.5428,12.0,0.0714285714285714,0.0,0.538451671600342,15.9949178695679,1.0,0.0,3.0592,0.185395404696465,0.0926062166690826,0.190371423959732 +InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0,12.89,0.229678511619568,11.9985628128052,0.0355733260512352,0.377000004053116,6.125,0.0248451996594667,0.0,0.0175682101398706,0.0,3.11111111111111,1.8,3.11111116409302,-0.046887319535017,1.79999995231628,121.525997161865,297.9599609375,33.794,6.0,0.125,1.0,0.20412415266037,34.9693794250488,1.0,0.0,1.8204,0.102062076330185,0.117882013320923,0.0721687823534012 +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%29,0.108260184526443,158.84,0.95372635126114,11.9984607696533,0.0751915723085403,-0.757000029087067,13.9591836734694,0.20024074614048,0.0,0.313969641923904,1.0,5.41311134235172,2.49215792320173,5.41311120986938,-0.21305239200592,2.49215793609619,270.208996772766,417.135528564453,66.605,10.0,0.0952380952380952,3.0,1.50166130065918,31.972677230835,8.0,1.19055080413818,-0.8317,0.454530030488968,0.147440418601036,0.808083415031433 +InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.0456435456871986,58.97,0.268823802471161,11.9888429641724,0.0383393242955208,-0.323000013828278,6.125,0.0390463136136532,1.0,0.0166666675359011,1.0,2.52,1.25,2.51999998092651,-0.156677961349487,1.25,112.043997764587,216.231979370117,21.6292,0.0,0.125,2.0,0.402368932962418,16.0061416625977,5.0,1.0,0.0579,0.201184466481209,0.428372502326965,0.16666667163372 +InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,62.65,0.175318822264671,11.9986572265625,0.0389539785683155,0.742999970912933,4.0,0.0,0.0,0.0,0.0,1.33333333333333,0.0,1.33333337306976,0.0,,70.0960006713867,219.042373657227,22.3867,0.0,0.0,0.0,0.577350258827209,31.972677230835,2.0,0.0,0.9134,0.0,0.109367303550243,0.0 +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%2C1-2H3,0.0,50.74,0.423953175544739,11.8500003814697,0.0380522720515728,2.45900011062622,13.4320987654321,0.0518340393900871,2.0,0.0889038145542145,0.0,6.25,3.72889417360285,6.25,-0.000611513911280781,3.72889423370361,210.174995422363,500.347686767578,70.9464,12.0,0.111111111111111,0.0,1.07789754867554,14.0050954818726,3.0,0.0,4.301,0.151374712586403,0.119769714772701,0.326454192399979 +InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.0,58.97,0.629810869693756,11.8900003433228,0.0294071510434151,2.22900009155273,13.0,0.0,1.0,0.0,1.0,8.59171597633136,6.12244897959184,8.59171581268311,-0.166394397616386,6.12244892120361,172.098996162415,395.221252441406,49.048,0.0,0.666666666666667,5.0,0.402368932962418,15.9969234466553,5.0,1.0,2.3165,0.0,0.362645000219345,0.0 +InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0,45.56,0.909381866455078,11.9885530471802,0.0327297039330006,-0.446999996900558,8.1,0.0248451996594667,1.0,0.0111111113801599,1.0,4.0,2.28571428571429,4.0,-0.0721288770437241,2.28571438789368,130.085997581482,397.664031982422,38.435,6.0,0.2,0.0,0.402368932962418,15.9949178695679,4.0,1.41421353816986,1.1992,0.102062076330185,0.13090854883194,0.0589255653321743 +InChI%3D1S%2FC17H14O6%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%2C8-9%2C17-18H%2C2-3H2%2C1H3,0.175606653094292,78.13,1.99326038360596,11.8999996185303,0.0419348329305649,0.754999995231628,15.2702331961591,0.285692662000656,0.0,0.383012443780899,0.0,5.5,2.08284023668639,5.5,-0.369152694940567,2.08284020423889,300.180992126465,566.459289550781,79.6988,11.0,0.037037037037037,2.0,1.71298611164093,15.9999399185181,6.0,0.0,2.1272,0.661460280418396,0.272886484861374,1.16455733776093 +InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0,40.46,4.80290260895799e-08,11.8500003814697,0.0685865804553032,0.653999984264374,6.125,0.0277777779847383,0.0,0.0248451996594667,0.0,2.52,1.8,2.51999998092651,-0.00383768999017775,1.79999995231628,104.063997268677,184.703002929688,29.7716,6.0,0.0,0.0,0.577350258827209,15.9959173202515,2.0,0.0,1.0978,0.0833333358168602,0.120624952018261,0.16666667163372 +InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.0,104.08,0.500986218452454,11.8500003814697,0.0598325952887535,-0.582000017166138,12.4567474048443,0.0481125228106976,0.0,0.0796118155121803,0.0,5.10416666666667,2.83111111111111,5.10416650772095,0.0145832905545831,2.83111119270325,200.159996032715,406.454437255859,69.5276,12.0,0.0588235294117647,0.0,1.27614235877991,14.0060987472534,4.0,0.0,1.6824,0.136082768440247,0.151954084634781,0.350732952356339 +InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,53.31,0.160960078239441,11.9966878890991,0.0659554451704025,0.497000008821487,5.0,0.0,0.0,0.0,0.0,2.25,4.0,2.25,-0.0428490415215492,4.0,70.0269985198975,155.502395629883,17.3645,0.0,0.25,0.0,0.40824830532074,15.9982576370239,3.0,0.0,0.1256,0.0,0.294618487358093,0.0 +InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,32.67,0.704656898975372,11.8999996185303,0.0274417325854301,0.818000018596649,6.125,0.079056940972805,1.0,0.0353553406894207,1.0,3.11111111111111,1.8,3.11111116409302,-0.0211913622915745,1.79999995231628,104.067997932434,322.386016845703,28.9992,0.0,0.125,5.0,0.20412415266037,15.9949169158936,3.0,1.0,1.0916,0.102062076330185,0.0973048061132431,0.0721687823534012 +InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,51.38,0.964987099170685,11.9985513687134,0.0421960763633251,0.834999978542328,12.0714285714286,0.0484365150332451,0.0,0.0414355918765068,1.0,5.77777777777778,3.27272727272727,5.77777767181396,-0.089303694665432,3.27272725105286,245.968996047974,417.061492919922,56.6374,0.0,0.357142857142857,7.0,0.946923434734344,34.970157623291,4.0,0.5,2.2128,0.0883883461356163,0.32890847325325,0.139419376850128 +InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.0,116.88,0.534650146961212,11.9989995956421,0.0750725120306015,-0.767000019550323,10.0,0.0,1.0,0.0,1.0,4.7603305785124,4.48,4.76033067703247,0.00625451374799013,4.48000001907349,142.049997329712,137.332107543945,28.55,0.0,0.444444444444444,1.0,0.90824830532074,16.016996383667,7.0,1.0,-1.7875,0.0,0.275792300701141,0.0 +InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,0.0,54.37,0.247044160962105,11.8999996185303,0.0496798157691956,0.708999991416931,12.0554016620499,0.0674590393900871,0.0,0.11022587865591,0.0,4.59183673469388,1.86555621653778,4.59183692932129,-0.0590866655111313,1.86555624008179,216.150994300842,308.061492919922,61.4138,12.0,0.0,0.0,1.13996183872223,15.9969253540039,3.0,0.0,2.1676,0.188411757349968,0.250395834445953,0.416858673095703 +InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.039283711463213,33.37,,11.9939661026001,,0.382999986410141,5.14285714285714,0.0277777779847383,0.0,0.0124225998297334,0.0,2.34375,1.18518518518519,2.34375,0.107042357325554,1.1851851940155,92.0529975891113,,24.6308,5.0,0.142857142857143,1.0,0.20412415266037,16.0007247924805,2.0,0.0,0.7719,0.102062076330185,0.169376835227013,0.102062076330185 +InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,76.75,0.295992583036423,11.9966869354248,0.0536886006593704,-0.149000003933907,7.0,0.0,1.0,0.0,1.0,3.06122448979592,2.66666666666667,3.06122446060181,-0.0974544435739517,2.66666674613953,98.0409984588623,173.23876953125,23.9135,0.0,0.333333333333333,0.0,0.569035589694977,15.9982595443726,5.0,1.0,0.0924,0.0,0.25370928645134,0.0 +InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.367607325315475,35.91,1.71267867088318,11.8900003433228,0.0296720340847969,0.188999995589256,9.2421875,0.90119993686676,0.0,1.61390435695648,3.0,2.5679012345679,0.897959183673469,2.56790113449097,-0.347378015518188,1.22222220897675,197.092997550964,400.000152587891,49.4511,0.0,0.1875,3.0,1.65688526630402,30.973762512207,4.0,0.0,1.0205,1.28617906570435,0.27582386136055,2.73115706443787 +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%2C1-2H3,0.0,70.5,0.715554356575012,11.9961957931519,0.0546862035989761,0.882000029087067,14.409972299169,0.0481125228106976,0.0,0.0714758932590485,0.0,6.43786982248521,3.32179930795848,6.43787002563477,0.0924159958958626,3.32179927825928,228.165994644165,462.673736572266,73.8068,12.0,0.157894736842105,0.0,1.13807117938995,15.9982633590698,4.0,0.0,2.5352,0.136082768440247,0.094812586903572,0.310875236988068 +InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,9.23,1.06886291503906,11.8900003433228,0.0304397791624069,1.32000005245209,6.0,0.0,0.0,0.0,0.0,1.63265306122449,5.33333333333333,1.63265311717987,0.0154554387554526,5.33333349227905,76.0539979934692,272.369567871094,26.762,0.0,0.2,0.0,1.56066012382507,15.9949159622192,1.0,0.0,1.4313,0.0,0.13202939927578,0.0 +InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.0,0.0,0.261695176362991,11.8900003433228,0.0254078172147274,1.84800004959106,4.0,0.0,0.0,0.0,0.0,1.33333333333333,0.0,1.33333337306976,0.0,,48.0439987182617,259.706756591797,20.488,0.0,0.0,0.0,0.577350258827209,12.1100368499756,0.0,0.0,1.5824,0.0,0.048163253813982,0.0 +InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29,0.0,85.52,1.08745753765106,11.9963998794556,0.036894403398037,-0.633000016212463,24.638671875,0.0,2.0,0.0,1.0,11.2276543209877,6.29250891795482,6.69421482086182,-0.0298642683774233,4.44444465637207,385.264989852905,361.454010009766,113.6921,16.0,0.25,3.0,0.402368932962418,15.9987049102783,5.0,1.41421353816986,3.2934,0.0,0.236346185207367,0.0 +InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,85.49,1.1258852481842,11.9963998794556,0.0482139587402344,-0.633000016212463,11.0,0.0,2.0,0.0,1.0,6.69421487603306,4.44444444444444,6.69421482086182,-0.0298642683774233,4.44444465637207,150.072997093201,244.627349853516,40.1916,0.0,0.5,3.0,0.402368932962418,15.9987049102783,6.0,1.41421353816986,-0.104,0.0,0.236346185207367,0.0 +InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.0,18.46,0.535804748535156,11.9962329864502,0.0419102534651756,2.54399991035461,11.0769230769231,0.0240562614053488,0.0,0.0366521999239922,0.0,5.671875,3.0,5.671875,0.15249215066433,3.0,164.118995666504,423.417907714844,53.447,6.0,0.307692307692308,1.0,0.537457466125488,15.9982604980469,2.0,0.0,2.4323,0.0680413842201233,0.106572493910789,0.144337564706802 +InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,0.0,45.82,0.0581496730446815,11.8500003814697,0.0289503876119852,6.95699977874756,12.7190082644628,0.0865562632679939,0.0,0.171763509511948,0.0,4.77685950413223,1.9192003331945,4.77685928344727,-0.0115081313997507,1.91920030117035,238.180994033813,514.6240234375,78.968,19.0,0.0454545454545455,0.0,1.327721118927,15.9959239959717,0.0,0.0,5.0154,0.234708055853844,0.162157222628593,0.556452393531799 +InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,0.0793816149234772,78.13,0.646390378475189,11.8999996185303,0.0516677685081959,1.65199995040894,16.1938775510204,0.166238144040108,0.0,0.245645403862,0.0,6.02055164954029,2.33333333333333,6.02055168151855,-0.480904787778854,2.33333325386047,312.19199180603,582.509033203125,85.5888,16.0,0.0357142857142857,0.0,1.70031785964966,15.9999418258667,6.0,0.0,3.0064,0.522165536880493,0.260079950094223,1.01781952381134 +InChI%3D1S%2FC5H10N4O2%2Fc10-6-8-2-1-3-9%287-11%295-4-8%2Fh1-5H2,0.0,65.34,0.683802247047424,11.9989995956421,0.0274730417877436,-0.153999999165535,9.09090909090909,0.0,2.0,0.0,2.0,4.79289940828402,2.84444444444444,4.79289960861206,-0.023014223203063,2.84444451332092,148.080997467041,358.461242675781,34.9134,0.0,0.181818181818182,5.0,0.40824830532074,16.0168724060059,6.0,2.0,0.2327,0.0,0.173792064189911,0.0 +InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,0.0,106.62,1.47418940067291,11.8500003814697,0.0607352890074253,2.32599997520447,15.0588235294118,0.0320750139653683,0.0,0.0185185186564922,0.0,8.16326530612245,6.47933884297521,8.16326522827148,-0.103510238230228,6.47933864593506,224.130994796753,283.159606933594,61.798,6.0,0.411764705882353,2.0,1.14982986450195,15.9979295730591,6.0,0.0,1.789,0.102062076330185,0.276499420404434,0.0589255653321743 +InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,0.0,55.05,1.08658194541931,11.8500003814697,0.0261617004871368,4.76300001144409,14.409972299169,0.0518340393900871,0.0,0.0881382301449776,0.0,6.43786982248521,3.99583766909469,6.43787002563477,0.0108154136687517,3.99583768844604,277.041993141174,549.054443359375,71.8,12.0,0.157894736842105,0.0,1.39516818523407,34.9698524475098,1.0,0.0,5.2171,0.151374712586403,0.219878777861595,0.291233360767365 +InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,0.0,76.75,0.610393702983856,11.9963550567627,0.046171747148037,1.76999998092651,11.0,0.0,1.0,0.0,1.0,6.69421487603306,5.28925619834711,6.69421482086182,-0.0830141082406044,5.28925609588623,146.084997177124,298.518188476562,42.3815,0.0,0.6,4.0,0.5,15.9982614517212,5.0,1.0,1.6528,0.0,0.253987193107605,0.0 +InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,0.0,67.77,1.21952402591705,11.9962692260742,0.0462884530425072,1.39100003242493,10.0833333333333,0.0883883461356163,0.0,0.125,0.0,4.296875,2.77777777777778,4.296875,0.00916536804288626,2.77777767181396,154.103996276855,273.029266357422,45.7176,0.0,0.25,7.0,1.11535501480103,15.9982604980469,2.0,0.0,-0.6812,0.0883883461356163,0.279297709465027,0.125 +InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.0,26.3,0.225004643201828,11.9967565536499,0.0508715733885765,0.76800000667572,7.63888888888889,0.0532932952046394,0.0,0.0708615332841873,0.0,3.1640625,1.6,3.1640625,-0.0294161457568407,1.60000002384186,140.096996307373,277.593078613281,40.398,6.0,0.0,2.0,0.622008442878723,15.9977855682373,2.0,0.0,1.5382,0.151374712586403,0.266850382089615,0.282117545604706 +InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,0.0,32.59,0.559130012989044,11.8500003814697,0.0470606684684753,2.74399995803833,12.4567474048443,0.0598527938127518,1.0,0.0423489958047867,0.0,6.07438016528926,3.76923076923077,6.07438039779663,-0.00085377017967403,3.76923084259033,198.159995079041,482.021484375,67.2758,12.0,0.117647058823529,0.0,0.945705771446228,15.9949188232422,2.0,0.0,3.9615,0.185395404696465,0.137399479746819,0.165963649749756 +InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.0,89.75,0.762257099151611,11.9530153274536,0.0326629541814327,0.544000029563904,14.0625,0.020833333954215,1.0,0.0433563962578773,0.0,6.07438016528926,4.81663516068053,6.07438039779663,-0.34142929315567,4.81663513183594,227.593996047974,461.203277587891,60.8114,6.0,0.1875,1.0,1.90403020381927,34.9688529968262,5.0,0.0,1.09278,0.0680413842201233,0.306596636772156,0.164266422390938 +InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,0.079056940972805,125.0,0.794987857341766,11.9989995956421,0.0501857027411461,2.20499992370605,12.4567474048443,0.106834717094898,0.0,0.114541046321392,0.0,5.55765595463138,3.02972651605232,5.55765581130981,-0.0191033855080605,3.02972650527954,228.191997528076,431.576751708984,64.1821,11.0,0.176470588235294,1.0,1.03745746612549,31.9720726013184,4.0,0.288675129413605,2.5271,0.234708055853844,0.191225305199623,0.323895931243896 +InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.0,165.15,0.771269142627716,11.9989995956421,0.0348900444805622,0.976000010967255,15.0,0.0,0.0,0.0,0.0,8.18685121107266,10.2857142857143,8.18685150146484,0.00772737246006727,10.2857141494751,222.044995307922,422.764953613281,44.263,0.0,0.571428571428571,2.0,1.42886900901794,16.0174407958984,0.0,0.0,0.5495,0.0,0.286354571580887,0.0 +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%29,0.0,204.42,3.77178001403809,11.9989995956421,0.034309558570385,0.791000008583069,42.1487603305785,0.143186122179031,0.0,0.182125136256218,2.0,18.2975156226185,11.52,18.2975158691406,-0.0123328743502498,11.5200004577637,712.612988471985,1206.52038574219,191.9459,24.0,0.236363636363636,4.0,6.21711492538452,31.97438621521,10.0,0.0,7.0693,0.416666656732559,0.315474957227707,0.483413755893707 +InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,0.0,0.703355729579926,11.9988794326782,0.0182696804404259,3.0550000667572,6.0,0.0,0.0,0.0,0.0,3.2,3.0,3.20000004768372,-0.00328892027027905,3.0,231.293996810913,312.607696533203,37.229,0.0,0.4,2.0,0.288675129413605,78.91943359375,0.0,0.0,2.3836,0.0,0.102133847773075,0.0 +InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.0,65.34,0.519561290740967,11.9989995956421,0.0277287382632494,-0.017000000923872,8.1,0.0500000007450581,2.0,0.0447213612496853,2.0,4.0,2.28571428571429,4.0,-0.100789979100227,2.28571438789368,136.069997787476,341.895812988281,30.0464,0.0,0.2,4.0,0.40824830532074,16.0168724060059,6.0,2.30940103530884,0.1902,0.0833333358168602,0.1746636480093,0.117851130664349 +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,0.0,74.6,0.0545892007648945,11.8999996185303,0.0559087693691254,0.206000000238419,13.005,0.0637375190854073,0.0,0.116054050624371,0.0,4.83555555555556,1.98347107438017,4.83555555343628,-0.104478187859058,1.98347103595734,232.149993896484,292.246032714844,63.0786,12.0,0.0,0.0,1.35069239139557,15.9979286193848,4.0,0.0,1.8732,0.17311979830265,0.252414166927338,0.462436646223068 +InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,2.70160560589261e-10,11.9978256225586,0.0424613542854786,1.08800005912781,3.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,43.019998550415,152.387893676758,11.305,0.0,0.0,0.0,0.0,19.0001316070557,0.0,0.0,1.0994,0.0,0.116314359009266,0.0 +InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.079056940972805,20.31,0.284061908721924,11.9886980056763,0.0350881107151508,0.282999992370605,6.125,0.0779184103012085,0.0,0.0509087592363358,1.0,2.52,1.25,2.51999998092651,-0.0361551567912102,1.25,102.071997642517,279.514892578125,28.9242,0.0,0.125,3.0,0.402368932962418,16.0059261322021,2.0,0.0,0.6902,0.201184466481209,0.284700840711594,0.16666667163372 +InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0883883461356163,79.93,0.412713348865509,11.9985752105713,0.0378949902951717,1.20200002193451,6.69421487603306,0.248425260186195,0.0,0.27322855591774,0.0,2.56,1.2409972299169,2.55999994277954,-0.00359984207898378,1.24099719524384,162.218000411987,335.716766357422,46.872,10.0,0.0,0.0,0.622008442878723,31.9733581542969,3.0,0.0,2.585,0.315641134977341,0.147934168577194,0.398271471261978 +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%2C1-6H2,0.0,54.57,1.26029360294342,11.9985370635986,0.0431457199156284,4.01100015640259,20.0,0.0,0.0,0.0,0.0,10.6875,7.55555555555556,10.6875,0.154575809836388,7.55555534362793,415.786991119385,594.933776855469,86.5455,0.0,0.631578947368421,6.0,1.5391491651535,34.9739608764648,4.0,0.0,4.6829,0.0,0.455063730478287,0.0 +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%2C1-3H3,0.0,78.9,1.17554044723511,11.8900003433228,0.0258431695401669,9.63399982452393,33.0,0.0,0.0,0.0,0.0,25.1036734693878,23.5102040816327,25.1036739349365,0.157544001936913,23.5102043151855,420.290988922119,833.716247558594,131.926,0.0,0.8125,20.0,1.07014954090118,15.9999551773071,6.0,0.0,7.06610000000001,0.0,0.263991564512253,0.0 +InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0,52.04,1.23016929626465,11.8500003814697,0.0536118410527706,0.924000024795532,11.484375,0.0555555559694767,0.0,0.0713587254285812,0.0,5.36507936507936,3.5,5.36507940292358,0.00160848628729582,3.5,184.156995773315,455.231872558594,64.5148,12.0,0.125,1.0,0.98559856414795,14.0040874481201,2.0,0.0,2.4418,0.16666667163372,0.0998508855700493,0.284517794847488 +InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.0,52.9,1.07032823562622,11.9989995956421,0.0329204872250557,0.090999998152256,10.0,0.0,1.0,0.0,1.0,5.76,5.53086419753086,5.76000022888184,0.0171087086200714,5.53086423873901,132.077997207642,318.112091064453,39.2458,0.0,0.555555555555556,2.0,0.61237245798111,16.0168724060059,4.0,1.0,0.5366,0.0,0.174011617898941,0.0 +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%2C1-3H3,0.0721687823534012,57.53,1.30477237701416,11.8900003433228,0.0431801825761795,5.11899995803833,17.4156378600823,0.401619553565979,0.0,0.942852556705475,0.0,5.49728395061728,2.26420138115393,5.49728393554688,-0.082124724984169,2.26420140266418,300.2279920578,429.510009765625,93.4526,0.0,0.0,8.0,3.19566488265991,15.9969301223755,3.0,0.0,4.401,0.453541606664658,0.160987168550491,1.1479287147522 +InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,0.0,106.47,1.69887173175812,11.8900003433228,0.0366927608847618,1.17999994754791,17.3553719008264,0.0535190440714359,1.0,0.141539007425308,0.0,8.02222222222222,5.28979591836735,8.0222225189209,-0.148052766919136,5.28979587554932,309.692995071411,460.402862548828,81.1542,12.0,0.181818181818182,2.0,1.69999074935913,34.9688529968262,5.0,0.0,1.7543,0.136082768440247,0.269032299518585,0.348461717367172 +InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.0,24.06,1.45731902122498,11.8500003814697,0.0421653464436531,2.37599992752075,10.5155555555556,0.0641500279307365,0.0,0.0320750139653683,0.0,5.77777777777778,3.59183673469388,5.77777767181396,-0.00110895384568721,3.59183669090271,172.14599609375,412.543731689453,60.1294,12.0,0.2,0.0,0.40824830532074,14.0040864944458,2.0,0.0,3.1256,0.20412415266037,0.098812185227871,0.144337564706802 +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%2C1H3,0.0279508493840694,30.95,0.415616452693939,11.8500003814697,0.0391954369843006,2.05100011825562,11.1111111111111,0.136147990822792,0.0,0.220315843820572,0.0,4.3491124260355,1.76454293628809,4.34911251068115,0.00149461149703711,1.76454293727875,196.167995452881,459.930633544922,69.5304,15.0,0.0555555555555556,1.0,0.969088971614838,14.0040884017944,2.0,0.0,3.3966,0.378179311752319,0.148732721805573,0.731359124183655 +InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.102062076330185,9.23,0.482615292072296,11.9969358444214,0.0356970131397247,0.526000022888184,3.2,0.0,0.0,0.0,0.0,1.44,0.64,1.44000005722046,0.0,0.639999985694885,64.0429983139038,255.99739074707,20.053,0.0,0.0,4.0,0.0,15.9974174499512,1.0,0.0,0.7968,0.0,0.0694901272654533,0.0 +InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.0,32.59,0.261688202619553,11.9989995956421,0.0577584430575371,0.428000003099442,5.0,0.0,1.0,0.0,0.0,2.25,4.0,2.25,-0.00618324382230639,4.0,66.0389986038208,208.887435913086,20.5695,0.0,0.0,0.0,0.40824830532074,16.0009727478027,2.0,0.0,0.8564,0.0,0.0393531024456024,0.0 +InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.0,73.46,0.598730027675629,,0.0510131791234016,-0.968999981880188,5.0,0.0,0.0,0.0,0.0,2.25,4.0,2.25,0.0252034142613411,4.0,72.0229988098145,213.768127441406,19.0511,0.0,0.25,1.0,0.40824830532074,,0.0,0.0,-1.0143,0.0,,0.0 +InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,0.0,65.26,0.819860398769379,11.9989995956421,0.0331658534705639,2.3529999256134,14.0,0.0,2.0,0.0,1.0,9.55102040816327,7.04,9.55102062225342,-0.123417653143406,7.03999996185303,182.11799621582,413.812896728516,57.2478,0.0,0.615384615384615,6.0,0.402368932962418,16.0168743133545,5.0,1.41421353816986,2.484,0.0,0.236313298344612,0.0 +InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,0.0,92.07,0.0579066872596741,11.8500003814697,0.0514527298510075,1.11899995803833,9.09090909090909,0.0240562614053488,0.0,0.0354054644703865,0.0,3.6,2.21453287197232,3.59999990463257,0.00350089464336634,2.21453285217285,148.076996803284,263.210906982422,41.3412,6.0,0.0909090909090909,0.0,0.971404492855072,15.996922492981,2.0,0.0,1.4058,0.0680413842201233,0.256013810634613,0.175366476178169 +InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,0.0,79.96,0.91567599773407,11.8500003814697,0.0252295304089785,3.65100002288818,14.9173553719008,0.0642361119389534,0.0,0.12639494240284,0.0,5.65289256198347,2.390625,5.65289258956909,-0.0187786258757114,2.390625,258.167993545532,700.202453613281,73.308,12.0,0.0454545454545455,0.0,1.58440625667572,15.9979314804077,2.0,0.0,3.2018,0.175925925374031,0.228846684098244,0.422030478715897 +InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,94.56,1.81852269172668,11.8500003814697,0.0477287136018276,-0.99099999666214,13.4320987654321,0.0555555559694767,0.0,0.0802477896213531,0.0,5.32544378698225,3.0625,5.32544374465942,0.00279146619141102,3.0625,236.210996627808,403.948425292969,67.2048,12.0,0.111111111111111,0.0,1.77670896053314,31.9720726013184,4.0,0.0,2.7646,0.16666667163372,0.206726923584938,0.25 +InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,20.23,0.817402720451355,11.9964618682861,0.0325346887111664,0.800999999046326,5.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,,64.0429983139038,252.501098632812,21.9718,0.0,0.0,0.0,2.0,15.9979419708252,1.0,0.0,0.7772,0.0,0.0826524198055267,0.0 +InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,0.122409038245678,139.73,0.611507952213287,11.9989995956421,0.0570211596786976,1.38399994373322,10.5155555555556,0.123244717717171,0.0,0.120738692581654,0.0,4.24489795918367,2.34319526627219,4.24489784240723,0.171102777123451,2.34319519996643,208.157998085022,361.178039550781,48.8434,10.0,0.133333333333333,0.0,1.12200844287872,31.9720726013184,4.0,0.365148365497589,1.6421,0.321975260972977,0.277925908565521,0.435857951641083 +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%29,0.0372678004205227,71.36,1.3517439365387,11.8500003814697,0.0409215465188026,1.4539999961853,19.7530864197531,0.177121207118034,0.0,0.298699021339417,1.0,8.34714003944773,4.13527945888216,8.34714031219482,-0.00458543980494142,4.13527965545654,341.664991378784,599.863403320312,93.805,16.0,0.185185185185185,1.0,1.97197377681732,34.9688529968262,5.0,0.0,2.5926,0.38864454627037,0.259658724069595,0.748911738395691 +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%2C1-2H3,0.0,52.04,1.21571826934814,11.8500003814697,0.0416624136269093,1.28600001335144,13.4320987654321,0.0481125228106976,0.0,0.109910994768143,0.0,5.76,3.48444444444444,5.76000022888184,-0.00644512753933668,3.48444437980652,208.178995132446,445.166015625,73.9888,12.0,0.111111111111111,1.0,1.35105729103088,14.0040893554688,2.0,0.0,3.0586,0.136082768440247,0.107152797281742,0.368390560150146 +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%29,0.0340206921100616,140.24,2.55597543716431,11.9961462020874,0.0420073419809341,0.456000000238419,23.6586888657648,0.0920459628105164,1.0,0.169249266386032,0.0,11.0394808004327,7.5712,11.0394811630249,-0.0776382759213448,7.57119989395142,386.330993652344,660.240783691406,115.3806,17.0,0.258064516129032,5.0,2.81377935409546,31.9720726013184,6.0,0.0,2.3136,0.293633610010147,0.150195389986038,0.5838942527771 +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%29,0.0416666679084301,55.43,0.782086968421936,11.8999996185303,0.053213682025671,0.953999996185303,10.1730103806228,0.163430035114288,0.0,0.286269396543503,0.0,3.7856,1.64571428571429,3.78559994697571,-0.0541762560606003,1.6457142829895,186.152996063232,397.396850585938,60.7471,15.0,0.0,1.0,1.10490465164185,14.0050926208496,1.0,0.0,2.4371,0.350916475057602,0.0990799516439438,0.691662490367889 +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%2C1-4H3,0.0,30.33,1.29235541820526,11.9933195114136,0.0375653170049191,2.47399997711182,16.3718820861678,0.0555555559694767,0.0,0.0526229776442051,2.0,7.31985731272295,4.25,7.31985712051392,0.0107605876401067,4.25,246.20799446106,577.32470703125,87.4687,12.0,0.19047619047619,0.0,1.52578341960907,14.0095205307007,3.0,0.0,3.2348,0.16666667163372,0.0691192895174026,0.19245009124279 +InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.0,49.74,0.618057608604431,11.9989995956421,0.0272131413221359,-0.628000020980835,8.0,0.0,1.0,0.0,1.0,3.9375,5.0,3.9375,0.0175745915621519,5.0,108.055997848511,306.290740966797,29.106,0.0,0.428571428571429,1.0,0.696923434734344,16.0168704986572,4.0,1.0,0.1886,0.0,0.173635452985764,0.0 +InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.0,26.02,0.212384715676308,11.8500003814697,0.0317346081137657,1.28900003433228,8.1,0.020833333954215,0.0,0.0745281279087067,0.0,2.93877551020408,1.75,2.93877553939819,-0.00885003712028265,1.75,122.105997085571,354.082153320312,45.0654,6.0,0.0,0.0,0.952529728412628,14.0030784606934,1.0,0.0,2.194,0.0555555559694767,0.106902748346329,0.222222223877907 +InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0441941730678082,68.32,0.244676783680916,11.9989995956421,0.0899671390652657,0.347000002861023,4.16666666666667,0.0220970865339041,0.0,0.0,0.0,1.63265306122449,0.979591836734694,1.63265311717987,-0.0119623141363263,0.979591846466064,80.0499992370605,230.564193725586,18.7931,5.0,0.0,1.0,0.288675129413605,14.1031160354614,2.0,0.0,-0.7827,0.144337564706802,0.159928798675537,0.0 +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%2C7H2,0.0,45.82,4.15476904436218e-07,11.9885540008545,0.0616317167878151,-0.400000005960464,11.1111111111111,0.0248451996594667,0.0,0.0124225998297334,0.0,4.3491124260355,1.96604938271605,3.11111116409302,0.0748677253723145,1.79999995231628,202.147994995117,232.228561401367,63.506,12.0,0.0555555555555556,0.0,0.20412415266037,14.014349937439,0.0,0.0,3.6892,0.102062076330185,0.172560930252075,0.0721687823534012 +InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,0.0,0.813430368900299,11.999472618103,0.0172165986150503,2.86400008201599,5.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,,153.822996139526,285.407409667969,26.143,0.0,0.0,0.0,2.0,34.9720077514648,0.0,0.0,2.5529,0.0,0.399312883615494,0.0 +InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,0.0288675129413605,145.87,0.799616992473602,,0.0475170984864235,-1.21200001239777,14.0625,0.0621898733079433,0.0,0.0674257501959801,0.0,5.55765595463138,4.42361111111111,5.55765581130981,0.208081766963005,4.42361116409302,241.054996490479,270.699127197266,50.7175,5.0,0.3125,2.0,2.4018611907959,,6.0,0.81649661064148,1.6086,0.219821989536285,,0.322104275226593 +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%2C1-3H3,0.0,27.96,0.174852088093758,11.9933423995972,0.0308750607073307,3.51500010490417,14.409972299169,0.0555555559694767,2.0,0.0650455802679062,1.0,6.9632,4.56599286563615,6.96320009231567,-0.00216462020762265,4.56599283218384,222.185995101929,590.517517089844,76.124,12.0,0.157894736842105,0.0,1.1969233751297,14.0095186233521,3.0,0.365148365497589,4.4764,0.16666667163372,0.0874139219522476,0.249296993017197 +InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,91.64,0.168454021215439,11.9989995956421,0.0197377298027277,2.68199992179871,11.0769230769231,0.0240562614053488,,0.0455728359520435,,4.48148148148148,2.72108843537415,4.48148155212402,-0.00685753207653761,2.72108840942383,176.086996078491,393.0615234375,48.823,6.0,0.153846153846154,0.0,1.20511829853058,16.0169982910156,0.0,0.0,2.8578,0.0680413842201233,0.175847336649895,0.146608799695969 +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%2C1-3H3,0.0,77.3,1.27443099021912,11.9962062835693,0.0583895929157734,0.46900001168251,15.0588235294118,0.0240562614053488,0.0,0.0416575223207474,0.0,6.25,5.0176,6.25,0.0168394390493631,5.01760005950928,218.146994590759,400.840026855469,67.6688,6.0,0.294117647058824,2.0,2.36539793014526,15.9987077713013,3.0,0.0,0.279800000000001,0.0680413842201233,0.0966725125908852,0.155437618494034 +InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.0,12.53,0.487108051776886,11.9986352920532,0.0443583391606808,0.611999988555908,3.2,0.0,0.0,0.0,0.0,1.0,0.326530612244898,1.0,0.0275864638388157,0.639999985694885,87.4849977493286,330.974975585938,20.46,0.0,0.2,2.0,0.20412415266037,34.9693794250488,1.0,0.0,0.624,0.0,0.119368709623814,0.0 +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%29,0.182574182748795,373.94,,11.9960718154907,,1.51999998092651,77.353515625,0.252492874860764,4.0,0.409390330314636,6.0,33.2376543209877,17.3600968847432,33.2376556396484,1.33364951610565,17.3600959777832,1168.74997329712,,313.7822,15.0,0.0833333333333333,8.0,8.23192310333252,16.010555267334,28.0,2.99563217163086,2.05439999999999,0.420313686132431,0.281885534524918,0.987238585948944 +InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.0,45.82,0.800345063209534,11.9989995956421,0.0185564942657948,1.442999958992,8.0,0.0,0.0,0.0,0.0,3.9375,2.8125,3.9375,-0.0154998060315847,2.8125,106.059997558594,346.704071044922,33.532,0.0,0.428571428571429,2.0,0.5,16.0168704986572,0.0,0.0,1.9749,0.0,0.170788168907166,0.0 +InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,38.66,0.510519742965698,11.9989995956421,0.0335396826267242,1.92999994754791,7.0,0.0,1.0,0.0,0.0,4.16666666666667,6.0,4.16666650772095,-0.0186936315149069,6.0,94.0489978790283,305.902008056641,26.585,0.0,0.5,1.0,0.40824830532074,16.0168704986572,1.0,0.0,1.3404,0.0,0.229499146342278,0.0 +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%2C1-2H3,0.0,53.42,0.539719700813293,11.8999996185303,0.034320455044508,3.03699994087219,16.3718820861678,0.0758903026580811,2.0,0.0660036280751228,1.0,8.44444444444444,5.05785123966942,8.44444465637207,-0.0683171004056931,5.05785131454468,252.191994667053,574.303405761719,81.715,12.0,0.238095238095238,3.0,1.03025674819946,15.9949207305908,4.0,0.80820620059967,3.5816,0.16666667163372,0.138562694191933,0.249296993017197 +InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.0,30.21,0.0934128239750862,11.8500003814697,0.0443980284035206,2.06800007820129,7.63888888888889,0.0518340393900871,0.0,0.0656057596206665,0.0,3.1640625,1.6,7.69526624679565,-0.00545046851038933,4.5,140.096996307373,566.49365234375,42.484,11.0,0.0,0.0,1.03025674819946,15.9959239959717,2.0,0.0,1.793,0.151374712586403,0.102096647024155,0.286596477031708 +InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0,20.23,3.75148339060161e-08,11.9985628128052,0.0349247679114342,3.61999988555908,10.0833333333333,0.015625,,0.0955731347203255,,3.39506172839506,1.5625,3.3950617313385,-0.0553342513740063,1.5625,265.329993247986,404.503295898438,53.1568,6.0,0.0,0.0,1.15470051765442,34.9729766845703,1.0,0.0,4.6592,0.0370370373129845,0.171827271580696,0.222222223877907 +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,0.0,0.0,1.96103982830209e-07,11.8500003814697,0.0346421413123608,5.95599985122681,12.5347222222222,0.111542902886868,0.0,0.208587795495987,0.0,4.75,1.82082644628099,4.75,0.0,1.82082641124725,240.219993591309,473.053253173828,87.652,24.0,0.0,0.0,1.16105437278748,12.1502704620361,0.0,0.0,5.7372,0.307846754789352,0.148047715425491,0.675262272357941 +InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,0.0,83.27,1.33029842376709,11.9985847473145,0.0205419715493917,1.8289999961853,9.09090909090909,0.129099443554878,1.0,0.445033371448517,1.0,3.6,1.97530864197531,3.59999990463257,-0.0600733235478401,1.9753086566925,180.213000297546,358.642669677734,48.9822,0.0,0.0909090909090909,0.0,0.896162390708923,31.9733581542969,5.0,1.0,2.4257,0.0555555559694767,0.0962210297584534,0.205950379371643 +InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,0.0,0.0,0.986072480678558,11.8900003433228,0.0278005301952362,3.72900009155273,8.1,0.0589255653321743,0.0,0.0883883461356163,0.0,3.40828402366864,2.28571428571429,3.40828394889832,0.001416519517079,2.28571438789368,120.109996795654,386.711883544922,45.912,0.0,0.1,3.0,0.788675129413605,12.1101551055908,0.0,0.0,3.3089,0.0833333358168602,0.0513339079916477,0.131445854902267 +InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,0.0,32.67,0.845152854919434,11.9989995956421,0.0248324573040009,5.05800008773804,15.0,0.0,1.0,0.0,1.0,12.0714285714286,11.9289940828402,12.0714282989502,-0.0256960652768612,11.928994178772,188.144995689392,579.041748046875,65.652,0.0,0.785714285714286,10.0,0.288675129413605,16.0168190002441,3.0,1.0,4.1304,0.0,0.173600748181343,0.0 +InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,0.0,172.62,2.25909996032715,11.8500003814697,0.0279539786279202,-0.305999994277954,23.6586888657648,0.0661547183990479,1.0,0.158829405903816,0.0,8.859375,5.43751795461074,8.859375,-0.146365493535995,5.43751811981201,420.338994026184,714.744995117188,103.2505,12.0,0.129032258064516,0.0,4.316565990448,31.9730739593506,9.0,0.0,3.6541,0.181443691253662,0.299098193645477,0.469878643751144 +InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,0.142258897423744,106.87,2.1186671257019,11.9884271621704,0.034221462905407,0.0799999982118607,21.7027348394768,0.182282716035843,0.0,0.24728998541832,1.0,8.02469135802469,4.02472453641494,8.02469158172607,0.249525681138039,4.30221223831177,354.20899105072,460.350311279297,92.4687,0.0,0.0,5.0,3.06601619720459,16.006893157959,7.0,0.0,0.372800000000001,0.457630306482315,0.297695606946945,0.705784499645233 +InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,45.82,0.704493463039398,11.9989995956421,0.0202389992773533,2.0699999332428,9.0,0.0,0.0,0.0,0.0,4.83950617283951,3.55555555555556,4.83950614929199,-0.0075646466575563,3.55555558204651,118.070997238159,348.616973876953,37.827,0.0,0.375,2.0,0.5,16.0168704986572,0.0,0.0,2.4902,0.0,0.190624639391899,0.0 +InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.0,9.23,0.207845598459244,11.9985513687134,0.0232744496315718,3.94099998474121,11.0769230769231,0.015625,0.0,0.0949643030762672,0.0,4.02216066481994,1.77514792899408,4.02216053009033,-0.00238782679662108,1.77514791488647,277.340992927551,403.966552734375,58.044,6.0,0.0769230769230769,0.0,1.09833323955536,34.9729766845703,1.0,0.0,4.9622,0.0370370373129845,0.172318279743195,0.211374327540398 +InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,0.0,54.57,1.33085215091705,11.9988422393799,0.0365833006799221,5.55000019073486,20.0,0.0,0.0,0.0,0.0,10.6875,9.5625,10.6875,-0.225339785218239,9.5625,682.492992401123,701.250549316406,104.9895,0.0,0.631578947368421,6.0,1.79280209541321,78.9233703613281,4.0,0.0,5.6195,0.0,0.454091250896454,0.0 +InChI%3D1S%2FC5H7N3OS%2Fc1-4-2-10-5%287-4%298-6-3-9%2Fh2-3H%2C1H3%2C%28H%2C6%2C9%29%28H%2C7%2C8%29,0.144337564706802,85.75,0.651882290840149,11.9964008331299,0.0577629804611206,1.39199995994568,8.1,0.216506347060204,1.0,0.104443646967411,0.0,4.0,2.6508875739645,4.0,0.104608587920666,2.65088748931885,150.14199924469,287.073486328125,41.5945,5.0,0.2,1.0,0.492799282073975,31.9720706939697,5.0,0.0,1.3647,0.201184466481209,0.163906037807465,0.142258897423744 +InChI%3D1S%2FC19H28O2%2Fc1-18-9-7-13%2820%2911-12%2818%293-4-14-15-5-6-17%2821%2919%2815%2C2%2910-8-16%2814%2918%2Fh3%2C13-16%2C20H%2C4-11H2%2C1-2H3,0.0721687823534012,37.3,1.81153678894043,11.9884271621704,0.0314736180007458,3.03500008583069,14.5833333333333,0.327493518590927,0.0,0.701946496963501,0.0,4.74687705456936,1.92627824019025,4.74687719345093,0.00141182879451662,1.92627823352814,260.206993103027,426.625030517578,82.7168,0.0,0.0,8.0,2.39445400238037,16.0060291290283,2.0,0.0,3.8792,0.428855359554291,0.223419904708862,0.974374115467072 +InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,52.04,0.097299039363861,11.9935121536255,0.0540853552520275,0.0130000002682209,7.11111111111111,0.0240562614053488,0.0,0.0518340393900871,0.0,2.72222222222222,1.70414201183432,2.72222232818604,-0.0151079334318638,1.70414197444916,112.090997695923,294.887359619141,40.0038,6.0,0.0,0.0,0.760079681873322,14.0092802047729,2.0,0.0,1.1594,0.0680413842201233,0.0511917434632778,0.20412415266037 +InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,18.46,0.60212504863739,11.9969358444214,0.0487087555229664,-0.379999995231628,4.16666666666667,0.0416666679084301,0.0,0.0,0.0,2.22222222222222,1.33333333333333,2.22222232818604,0.181732878088951,1.33333337306976,80.0419979095459,204.203659057617,21.638,0.0,0.0,4.0,0.0,15.9977836608887,2.0,0.0,0.0332,0.125,0.0921870470046997,0.0 +InChI%3D1S%2FC14H12FNO%2Fc1-10%2817%2916-14-8-4-12%285-9-14%2911-2-6-13%2815%297-3-11%2Fh2-9H%2C1H3%2C%28H%2C16%2C17%29,0.0,32.59,0.42660653591156,11.8500003814697,0.0371652580797672,1.80499994754791,13.4320987654321,0.0555555559694767,1.0,0.0506993904709816,0.0,6.25,4.0,6.25,-0.00164225057233125,4.0,217.157994270325,401.307647705078,67.2338,12.0,0.111111111111111,0.0,1.23438096046448,18.998405456543,2.0,0.0,4.1006,0.16666667163372,0.137534394860268,0.23848395049572 +InChI%3D1S%2FC7H8N2O%2Fc1-9%288-10%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,32.67,0.342475563287735,11.8500003814697,0.0307677891105413,0.620999991893768,8.1,0.0320750139653683,1.0,0.0143443830311298,1.0,4.0,2.28571428571429,4.0,-0.0200254693627357,2.28571438789368,128.089997291565,387.295654296875,40.64,6.0,0.2,0.0,0.402368932962418,15.9949178695679,3.0,1.0,1.8042,0.102062076330185,0.0992481783032417,0.0589255653321743 +InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,0.069376029074192,124.22,0.0727048367261887,11.8999996185303,0.0574642196297646,0.880999982357025,13.4320987654321,0.0809129029512405,2.0,0.0591005310416222,1.0,5.76,3.48444444444444,5.76000022888184,0.116700418293476,3.48444437980652,232.110995292664,349.262390136719,52.2612,5.0,0.166666666666667,1.0,1.39516818523407,15.9989347457886,6.0,1.33748066425323,0.8105,0.411866188049316,0.34438556432724,0.523541152477264 +InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,0.0,50.93,1.35672724246979,11.9945430755615,0.0341254360973835,0.759999990463257,6.50887573964497,1.13841998577118,0.0,3.33132171630859,3.0,1.83673469387755,0.587695133149679,1.83673465251923,-0.274789959192276,0.87791496515274,177.128000259399,392.221221923828,42.5706,0.0,0.230769230769231,3.0,1.02923774719238,31.9720726013184,4.0,0.0,0.622,0.70710676908493,0.121336556971073,2.00969266891479 +InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,0.0952579379081726,145.57,0.207711383700371,11.9962921142578,0.0510121583938599,1.28699994087219,13.4320987654321,0.0902296081185341,2.0,0.106034249067307,0.0,5.76,3.48444444444444,5.76000022888184,0.153337508440018,3.48444437980652,248.178997039795,467.89892578125,61.8308,10.0,0.166666666666667,0.0,1.44570577144623,31.9720726013184,6.0,0.504717230796814,2.8374,0.287457466125488,0.277969568967819,0.464041620492935 +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%2C17H2,0.0,52.32,1.03949248790741,11.8500003814697,0.0467521473765373,3.10800004005432,15.39,0.0598527938127518,0.0,0.0484449155628681,0.0,8.3232,5.12,8.32320022583008,-0.101462237536907,5.11999988555908,238.180994033813,464.954345703125,76.6129,12.0,0.25,1.0,0.811611413955688,15.9959239959717,3.0,0.0,3.139,0.185395404696465,0.295127302408218,0.203614637255669 +InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.0,55.05,0.771269142627716,11.9989995956421,0.0348900444805622,2.23900008201599,9.09090909090909,0.0277777779847383,0.0,0.0237628296017647,0.0,4.13265306122449,2.21453287197232,8.18685150146484,0.00772737246006727,10.2857141494751,146.080996513367,422.764953613281,41.816,6.0,0.181818181818182,2.0,0.636082768440247,16.0169315338135,1.0,0.0,2.1266,0.0833333358168602,0.189124897122383,0.107038088142872 +InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,0.0,32.67,0.0886314585804939,11.8500003814697,0.0290476866066456,0.526000022888184,9.09090909090909,0.0277777779847383,1.0,0.0229216124862432,1.0,4.13265306122449,2.5,4.13265323638916,-0.023359015583992,2.5,147.087996482849,294.155670166016,40.598,6.0,0.181818181818182,0.0,0.6910440325737,18.998405456543,3.0,1.0,1.9433,0.0833333358168602,0.123638525605202,0.131445854902267 +InChI%3D1S%2FC32H24N6O14S4%2Fc33-23-13-21%2853%2841%2C42%2943%299-17-11-25%2855%2847%2C48%2949%2929%2831%2839%2927%2817%2923%2937-35-19-5-1-15%282-6-19%2916-3-7-20%288-4-16%2936-38-30-26%2856%2850%2C51%2952%2912-18-10-22%2854%2844%2C45%2946%2914-24%2834%2928%2818%2932%2830%2940%2Fh1-14%2C35-36H%2C33-34H2%2C%28H%2C41%2C42%2C43%29%28H%2C44%2C45%2C46%29%28H%2C47%2C48%2C49%29%28H%2C50%2C51%2C52%29,0.0,397.28,5.06929492950439,11.9989995956421,0.0452291667461395,-2.98799991607666,45.5253963988175,0.133306607604027,2.0,0.261664479970932,0.0,17.40234375,10.3834990593926,17.40234375,-0.176460549235344,10.3834991455078,820.647989273071,703.15380859375,195.8148,24.0,0.147540983606557,0.0,8.41408634185791,31.9753112792969,20.0,0.0,5.75040000000001,0.368499606847763,0.315759271383286,0.840221405029297 +InChI%3D1S%2FCH4N2S%2Fc2-1%283%294%2Fh%28H4%2C2%2C3%2C4%29,0.0,88.67,0.0613122433423996,11.9993934631348,0.0662929937243462,0.0670000016689301,4.0,0.0,0.0,0.0,0.0,1.33333333333333,0.0,1.33333337306976,0.0,,72.0920009613037,201.293426513672,20.9001,0.0,0.0,0.0,0.577350258827209,31.972677230835,3.0,0.0,-0.1903,0.0,0.169874057173729,0.0 +InChI%3D1S%2FC32H40BrN5O5%2Fc1-16%282%2912-24-29%2840%2937-11-7-10-25%2837%2932%2842%2938%2824%2930%2841%2931%2843-32%2C17%283%294%2935-28%2839%2918-13-20-19-8-6-9-22-26%2819%2921%2827%2833%2934-22%2914-23%2820%2936%285%2915-18%2Fh6%2C8-9%2C13%2C16-18%2C23-25%2C34%2C42H%2C7%2C10-12%2C14-15H2%2C1-5H3%2C%28H%2C35%2C39%29,0.150193259119987,122.9,4.31347608566284,11.9942388534546,0.0358218960464001,3.38199996948242,31.5918367346939,0.379350036382675,1.0,0.698858499526978,2.0,11.3126101586284,4.74542758279783,11.3126106262207,0.133059337735176,4.74542760848999,614.28598690033,853.40966796875,160.3826,10.0,0.102040816326531,4.0,4.4553074836731,78.9183349609375,8.0,1.01408660411835,4.06100000000001,0.824619114398956,0.285049259662628,1.92423570156097 +InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,0.125307783484459,100.09,0.942844331264496,11.9885187149048,0.0359554179012775,1.74300003051758,9.55102040816327,0.0778684094548225,0.0,0.0824442580342293,0.0,4.02216066481994,2.08333333333333,4.02216053009033,0.140568628907204,2.08333325386047,192.154997825623,404.211395263672,48.638,10.0,0.142857142857143,2.0,0.833333313465118,31.9720726013184,3.0,0.200000002980232,2.8345,0.219416096806526,0.277896583080292,0.389442652463913 +InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.0353553406894207,82.33,0.133635073900223,11.9888429641724,0.0440964922308922,-0.976999998092651,7.11111111111111,0.0460565350949764,2.0,0.0264359842985868,1.0,2.72222222222222,1.46938775510204,2.72222232818604,-0.225979670882225,1.4693877696991,126.05099773407,192.062728881836,22.9322,0.0,0.111111111111111,1.0,0.6910440325737,16.0061416625977,6.0,1.41421353816986,-0.5666,0.260491460561752,0.413482546806335,0.300349175930023 +InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,0.0,32.67,0.859443962574005,11.8999996185303,0.0258482582867146,1.74500000476837,8.1,0.0,1.0,0.0,1.0,4.7603305785124,3.11111111111111,4.76033067703247,-0.0211227033287287,3.11111116409302,128.089997291565,377.758728027344,38.2332,0.0,0.1,7.0,0.20412415266037,15.9949178695679,3.0,1.0,1.8718,0.0,0.097317636013031,0.0 +InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,0.0,0.490105271339417,11.9978256225586,0.0439442284405231,2.26300001144409,6.0,0.0,0.0,0.0,0.0,1.63265306122449,5.33333333333333,1.63265311717987,0.112854935228825,5.33333349227905,100.013996124268,226.987075805664,12.03,0.0,0.2,1.0,1.56066012382507,19.0020332336426,0.0,0.0,1.5182,0.0,0.436948537826538,0.0 +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%2C1-2H3,0.0,44.48,0.0934128239750862,11.8500003814697,0.0443980284035206,2.06800007820129,15.39,0.0518340393900871,0.0,0.0656057596206665,0.0,7.69526627218935,4.5,7.69526624679565,-0.00545046851038933,4.5,238.180994033813,566.49365234375,79.3284,12.0,0.2,0.0,1.03025674819946,15.9959239959717,3.0,0.0,3.4564,0.151374712586403,0.102096647024155,0.286596477031708 +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%2C1H3,0.0,60.16,0.202427715063095,11.9933423995972,0.0372312068939209,0.479000002145767,13.005,0.0642361119389534,0.0,0.129106134176254,0.0,4.83555555555556,1.98347107438017,4.83555555343628,-0.0419346615672112,1.98347103595734,226.169994354248,370.088806152344,68.8984,12.0,0.0,0.0,1.33241188526154,15.9959230422974,3.0,0.0,2.3526,0.175925925374031,0.19644983112812,0.445511013269424 +InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,0.0,0.0,1.20392906665802,11.9985237121582,0.0276620797812939,2.96199989318848,10.5155555555556,0.0555555559694767,0.0,0.0907718539237976,0.0,4.68,2.75,4.67999982833862,-2.13390758290188e-05,2.75,215.037994384766,448.724578857422,61.898,12.0,0.0666666666666667,0.0,0.910683631896973,34.970157623291,0.0,0.0,4.6604,0.16666667163372,0.121443696320057,0.262891709804535 +InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.0,20.31,0.669215977191925,11.9886980056763,0.024898724630475,0.698000013828278,8.0,0.0,0.0,0.0,1.0,3.9375,2.8125,3.9375,-0.0183780789375305,2.8125,102.071997642517,340.897766113281,33.602,0.0,0.428571428571429,2.0,0.5,16.0059261322021,2.0,0.0,0.8747,0.0,0.278118669986725,0.0 +InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,37.3,5.45330635759456e-07,11.9888439178467,0.0634371489286423,-0.0439999997615814,5.0,0.0,0.0,0.0,0.0,4.0,4.0,4.0,-0.0898998230695724,4.0,68.0309982299805,177.228469848633,17.8328,0.0,0.25,0.0,0.0,16.0060234069824,2.0,0.0,0.257,0.0,0.228288814425468,0.0 +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%2C6H2,0.0912870913743973,45.56,1.01635682582855,11.9884614944458,0.0321351885795593,0.165000006556511,9.55102040816327,0.111313574016094,1.0,0.10412809252739,1.0,4.48148148148148,2.08333333333333,4.48148155212402,-0.054858572781086,2.08333325386047,166.118996620178,378.296234130859,46.4932,6.0,0.142857142857143,3.0,0.469416111707687,15.9949188232422,4.0,1.0,1.8378,0.253436774015427,0.0949476137757301,0.286596477031708 +InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,114.37,0.926070034503937,11.9989995956421,0.0370309688150883,-0.790000021457672,10.0,0.0,1.0,0.0,1.0,4.7603305785124,4.48,4.76033067703247,-0.145895257592201,4.48000001907349,142.053997993469,290.715942382812,33.5824,0.0,0.444444444444444,0.0,0.879652798175812,16.0169334411621,5.0,2.37841415405273,-0.1611,0.0,0.237160116434097,0.0 +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%29,0.0430331490933895,56.94,0.721802234649658,11.9944229125977,0.0512381680309772,0.861999988555908,9.2421875,0.219020053744316,0.0,0.315344512462616,1.0,3.53875236294896,1.546875,3.53875231742859,-0.0481136068701744,1.546875,176.137996673584,397.844543457031,52.9034,15.0,0.0,6.0,0.894173979759216,14.0089263916016,3.0,1.0,1.2951,0.37359693646431,0.109640255570412,0.648104131221771 +InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,26.02,0.00787770375609398,11.8500003814697,0.0469085648655891,0.901000022888184,6.125,0.0277777779847383,,0.0475345477461815,,2.52,1.8,2.51999998092651,-0.0010634494246915,1.79999995231628,121.525997161865,330.909484863281,35.8644,6.0,0.0,0.0,0.577350258827209,34.9688529968262,1.0,0.0,1.9222,0.0833333358168602,0.111129604279995,0.16666667163372 +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%2C1-3H3,0.0,13.67,1.79713726043701,11.9932527542114,0.0380934104323387,6.34200000762939,22.68,0.0919278040528297,0.0,0.0573041327297688,1.0,12.0,6.76,12.0,0.134300261735916,6.76000022888184,342.291991233826,764.865051269531,120.8397,18.0,0.266666666666667,3.0,1.35956633090973,15.9949216842651,1.0,0.0,4.579,0.287457466125488,0.0761179253458977,0.22488921880722 +InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,0.0,85.95,0.859054505825043,11.9989995956421,0.0453014113008976,1.91999995708466,10.0833333333333,0.0277777779847383,0.0,0.0263114888221025,0.0,4.296875,2.77777777777778,4.296875,0.0082709826529026,2.77777767181396,162.079996109009,236.92057800293,40.281,6.0,0.166666666666667,0.0,1.0,16.016996383667,2.0,0.0,0.4815,0.0833333358168602,0.266848087310791,0.096225045621395 +InChI%3D1S%2FC3H5NO%2Fc1-2-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,44.08,2.77841240858834e-06,11.9965486526489,0.0664771348237991,0.617999970912933,5.0,0.0,0.0,0.0,0.0,2.25,4.0,2.25,-0.00116690469440073,4.0,66.0389986038208,223.405136108398,20.5525,0.0,0.25,0.0,0.40824830532074,15.9979419708252,2.0,0.0,0.7077,0.0,0.179498732089996,0.0 +InChI%3D1S%2FC6H12N2O%2Fc1-6-4-2-3-5-8%286%297-9%2Fh6H%2C2-5H2%2C1H3,0.0,32.67,1.07494938373566,11.9989995956421,0.0241135749965906,1.27799999713898,7.11111111111111,0.0645497217774391,1.0,0.0934172347187996,1.0,3.2396694214876,1.70414201183432,3.23966932296753,-0.0169413592666388,1.70414197444916,116.078997612,339.218414306641,33.5942,0.0,0.111111111111111,4.0,0.402368932962418,16.0168170928955,3.0,1.0,1.4801,0.0833333358168602,0.173909738659859,0.142258897423744 +InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.0,17.07,0.142645940184593,11.988787651062,0.0376202277839184,0.816999971866608,5.0,0.0,0.0,0.0,0.0,4.0,4.0,4.0,0.0135728493332863,4.0,64.0429983139038,233.523712158203,20.878,0.0,0.25,0.0,0.0,16.0059242248535,1.0,0.0,0.7614,0.0,0.22631847858429,0.0 +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%29,0.0456435456871986,79.06,1.17063319683075,11.8500003814697,0.0502805076539516,1.74800002574921,15.8790170132325,0.102765679359436,0.0,0.146612524986267,1.0,7.51300728407908,3.50459707950243,7.51300716400146,-0.0286766160279512,3.50459718704224,266.198994636536,547.626708984375,78.8254,16.0,0.217391304347826,4.0,0.946699976921082,15.9949207305908,5.0,1.88988161087036,1.7829,0.283505767583847,0.163799896836281,0.469534516334534 +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%2C1-2H3,0.117851130664349,48.81,1.42290306091309,11.9883604049683,0.0380680821835995,1.11800003051758,14.409972299169,0.108178533613682,0.0,0.04837891086936,2.0,7.55555555555556,4.89795918367347,7.55555534362793,0.0686743706464767,4.89795923233032,242.241996765137,516.706420898438,79.4177,11.0,0.315789473684211,3.0,0.945705771446228,31.9720726013184,3.0,0.63245552778244,1.2942,0.20412415266037,0.109193965792656,0.117851130664349 +InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.0,76.75,0.49741542339325,11.9989995956421,0.052269134670496,0.479000002145767,9.0,0.0,1.0,0.0,1.0,4.83950617283951,3.55555555555556,4.83950614929199,-0.0157875139266253,3.55555558204651,129.049997329712,187.930511474609,28.8315,0.0,0.5,2.0,0.5,18.998405456543,5.0,1.0,0.4321,0.0,0.233528703451157,0.0 +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,0.0,0.0,2.13529133796692,11.9985179901123,0.0180052202194929,4.05600023269653,15.39,0.0555555559694767,0.0,0.095069095492363,0.0,6.18549346016647,3.98615916955017,6.18549346923828,0.012772997841239,3.98615908622742,345.418991088867,800.648498535156,85.037,12.0,0.15,0.0,2.37293410301208,34.9729804992676,0.0,0.0,6.4955,0.16666667163372,0.306619226932526,0.262891709804535 +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%29,0.0,108.2,0.793249487876892,11.994402885437,0.0625545755028725,-1.40199995040894,15.39,0.0500000007450581,2.0,0.0781284347176552,2.0,7.1358024691358,5.12,7.13580226898193,0.321773022413254,5.11999988555908,252.144994735718,318.850402832031,59.5068,0.0,0.2,7.0,1.56294882297516,15.9979333877563,6.0,0.872871577739716,-1.8507,0.136082768440247,0.283178865909576,0.368390560150146 +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%2C1-2H3,0.0,84.42,0.763979196548462,11.9989995956421,0.0270076207816601,-0.549000024795532,15.0588235294118,0.0277777779847383,1.0,0.0518641658127308,1.0,6.80529300567108,5.0176,6.80529308319092,-0.00254242424853146,5.01760005950928,244.186996459961,560.290771484375,62.786,6.0,0.352941176470588,2.0,1.77216470241547,31.9720726013184,6.0,1.0,2.3943,0.0833333358168602,0.297354847192764,0.125 +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%29,0.0,172.62,0.400804102420807,11.9989995956421,0.0360491201281548,-0.305999994277954,23.6586888657648,0.0666533038020134,1.0,0.149838209152222,0.0,8.859375,5.25777777777778,8.859375,0.0686078891158104,5.25777769088745,420.338994026184,574.226745605469,103.472,12.0,0.129032258064516,0.0,4.23710632324219,31.9735279083252,9.0,0.0,3.9196,0.184249803423882,0.315589606761932,0.438664078712463 +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%2C1-6H3,0.0416666679084301,118.98,4.89943885803223,11.8999996185303,0.0430046617984772,2.32800006866455,33.884214910454,0.277948379516602,0.0,0.577194035053253,1.0,14.6319444444444,6.43681025275899,14.6319446563721,0.250449061393738,6.43681001663208,568.367985725403,736.251586914062,159.4301,16.0,0.204081632653061,5.0,2.90588569641113,16.0029983520508,9.0,0.333333343267441,4.3232,0.492096543312073,0.293956637382507,1.11555051803589 +InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,0.0,58.71,0.118869207799435,11.8500003814697,0.0337507426738739,2.7039999961853,9.55102040816327,0.0455728359520435,0.0,0.0585863515734673,0.0,4.02216066481994,1.92,4.02216053009033,-0.031903263181448,1.91999995708466,168.110996246338,383.356964111328,50.565,11.0,0.0714285714285714,0.0,0.772165536880493,15.9959211349487,1.0,0.333333343267441,2.6662,0.151374712586403,0.210926845669746,0.24254684150219 +InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,0.0527046285569668,100.23,1.11361742019653,11.9989995956421,0.0266882460564375,-0.568000018596649,14.0625,0.102627165615559,2.0,0.118362203240395,3.0,6.07438016528926,3.02972651605232,6.07438039779663,-0.0859729424118996,3.02972650527954,216.115996360779,477.296783447266,55.2945,5.0,0.3125,1.0,1.14675068855286,16.0169353485107,9.0,3.39886260032654,0.2911,0.207336157560349,0.244878560304642,0.325655966997147 +InChI%3D1S%2FC15H11NO2%2Fc1-9%2817%2916-10-6-7-12-11-4-2-3-5-13%2811%2915%2818%2914%2812%298-10%2Fh2-8H%2C1H3%2C%28H%2C16%2C17%29,0.03125,49.66,0.401124119758606,11.8500003814697,0.0393527820706367,1.26800000667572,13.005,0.136760577559471,1.0,0.194826200604439,0.0,5.17479191438763,2.4,5.17479181289673,0.000485346652567387,2.40000009536743,226.169994354248,364.721618652344,70.7083,12.0,0.05,0.0,1.34915363788605,15.9959230422974,3.0,0.0,3.5059,0.396968424320221,0.19425031542778,0.71921294927597 +InChI%3D1S%2FC16H16N2O4S%2Fc1-11%2819%2917-13-3-7-15%288-4-13%2923%2821%2C22%2916-9-5-14%286-10-16%2918-12%282%2920%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,0.0,107.7,1.50590920448303,11.9961776733398,0.0435719341039658,-0.245000004768372,19.3263888888889,0.0555555559694767,2.0,0.0730179771780968,0.0,8.39273356401384,5.5,8.39273357391357,0.00239838822744787,5.5,316.252994537354,436.578216552734,89.1756,12.0,0.166666666666667,0.0,2.42410349845886,31.9720726013184,6.0,0.0,4.816,0.16666667163372,0.206789791584015,0.201184466481209 +InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,0.0,32.67,0.826763808727264,11.9989995956421,0.0261978451162577,6.7649998664856,18.0,0.0,1.0,0.0,1.0,15.0588235294118,15.0,15.0588235855103,-0.0256960652768612,15.0,224.177994728088,625.566467285156,79.503,0.0,0.823529411764706,13.0,0.288675129413605,16.0168190002441,3.0,1.0,5.3007,0.0,0.173629969358444,0.0 +InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,96.98,0.727065682411194,11.9989995956421,0.0648353025317192,-0.857999980449677,9.0,0.0,1.0,0.0,1.0,4.83950617283951,3.55555555555556,4.83950614929199,-0.0194794684648514,3.55555558204651,126.05099773407,216.383148193359,29.9423,0.0,0.5,2.0,0.5,16.0169315338135,6.0,1.0,-0.5451,0.0,0.233517661690712,0.0 +InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,0.0,0.104609481990337,11.8500003814697,0.0306804925203323,2.47399997711182,5.14285714285714,0.0320750139653683,,0.0320750139653683,,2.34375,1.5,2.34375,-1.5397899915115e-05,1.5,84.076997756958,345.859283447266,31.179,6.0,0.0,0.0,0.288675129413605,12.1500682830811,0.0,0.0,1.995,0.102062076330185,0.0899037942290306,0.102062076330185 +InChI%3D1S%2FC19H27NO6%2Fc1-5-13-10-12%282%2919%283%2C24%2918%2823%2925-11-14-6-8-20%284%299-7-15%2816%2814%2921%2926-17%2813%2922%2Fh5-6%2C12%2C15%2C24H%2C7-11H2%2C1-4H3,0.0,94.34,1.05425024032593,11.9884271621704,0.0311541389673948,1.02699995040894,22.2908093278464,0.0,0.0,0.0,1.0,9.46745562130178,5.51770095793419,9.46745586395264,0.0978848561644554,5.51770114898682,338.209991455078,509.094299316406,92.9477,0.0,0.0,5.0,2.53575944900513,16.0066528320312,6.0,0.0,1.1616,0.0,0.294287651777267,0.0 +InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,,41.11,0.287762492895126,11.9938325881958,0.0381837747991085,0.23199999332428,5.0,,1.0,,0.0,2.25,4.0,2.25,0.00920144189149141,4.0,68.0349988937378,347.608459472656,20.071,0.0,0.0,0.0,,15.9949159622192,2.0,1.0,0.7317,,0.125091403722763, +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%29,0.0,43.37,0.877952635288239,11.9985179901123,0.0436110831797123,3.21099996566772,17.0526315789474,0.0277777779847383,0.0,0.0320644564926624,1.0,9.8336483931947,6.81656804733728,9.83364868164062,0.125722497701645,6.81656789779663,285.064992904663,461.967834472656,78.7265,6.0,0.473684210526316,7.0,0.945705771446228,34.970157623291,3.0,0.0,2.0432,0.0833333358168602,0.258930623531342,0.107038088142872 +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%29,0.0684653222560883,106.39,0.453840643167496,11.9962682723999,0.0445051863789558,1.67499995231628,12.4567474048443,0.137453347444534,2.0,0.165573254227638,1.0,5.55765595463138,3.02972651605232,5.55765581130981,-0.151890367269516,3.02972650527954,228.191997528076,373.665405273438,62.9018,10.0,0.176470588235294,0.0,1.00886201858521,31.9720726013184,7.0,1.5,2.455,0.287457466125488,0.259288936853409,0.397697448730469 +InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.0645497217774391,56.62,0.723534822463989,11.9985370635986,0.0494871474802494,-0.0450000017881393,5.14285714285714,0.151152268052101,0.0,0.0866025388240814,1.0,1.85185185185185,0.96,1.85185182094574,-0.0210218951106071,0.959999978542328,108.125,325.617919921875,30.46,5.0,0.0,2.0,0.471404522657394,31.972677230835,3.0,0.5,0.7088,0.235702261328697,0.14726722240448,0.117851130664349 +InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.0,41.82,0.37995982170105,11.8500003814697,0.041706096380949,2.29200005531311,11.484375,0.0518340393900871,1.0,0.0675251036882401,0.0,5.36507936507936,2.76543209876543,5.36507940292358,-0.0879223123192787,2.76543211936951,190.136995315552,397.837921142578,60.5638,11.0,0.125,0.0,0.75809121131897,15.995922088623,3.0,0.0,2.7624,0.151374712586403,0.283342331647873,0.251375645399094 +InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.0,38.69,7.54822759851947e-10,11.9989070892334,0.0267200320959091,1.72500002384186,6.69421487603306,0.0,0.0,0.0,0.0,2.56,1.2409972299169,2.0,0.0,0.0,132.073996543884,227.379013061523,34.2298,6.0,0.0,0.0,0.0,78.9185180664062,3.0,0.0,1.1209,0.0,0.0745517313480377,0.0 +InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,0.0,4.00030586433786e-09,11.8500003814697,0.0303737428039312,1.60399997234344,5.14285714285714,0.0320750139653683,,0.0363696478307247,,2.34375,1.5,2.34375,-0.000310150673612952,1.5,107.518997192383,305.505401611328,31.452,6.0,0.0,0.0,0.288675129413605,34.9688529968262,0.0,0.0,2.34,0.102062076330185,0.101906009018421,0.102062076330185 +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%29,0.246399641036987,220.4,1.47889804840088,11.9985609054565,0.0598057955503464,-0.250999987125397,16.3718820861678,0.284187465906143,0.0,0.277662605047226,0.0,8.44444444444444,5.7315296566077,8.44444465637207,0.00632217526435852,5.731529712677,316.356000900269,524.523742675781,86.6239,10.0,0.380952380952381,4.0,1.21886551380157,31.9742660522461,11.0,0.0,1.2275,0.367851138114929,0.14423705637455,0.308222562074661 +InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.0,93.07,0.917419254779816,11.9963550567627,0.0403892807662487,-1.49500000476837,10.0,0.0,0.0,0.0,0.0,5.76,5.53086419753086,5.76000022888184,0.0223692487925291,5.53086423873901,150.137998580933,263.029907226562,42.1196,0.0,0.555555555555556,3.0,0.569035589694977,31.9720706939697,3.0,0.0,-1.51,0.0,0.295259267091751,0.0 +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%29,0.0,300.12,0.804812252521515,11.8500003814697,0.0399847440421581,1.7610000371933,41.6288088642659,0.147771224379539,5.0,0.211281001567841,0.0,18.0697278911565,10.5024005486968,18.0697269439697,-0.193650022149086,10.5024003982544,710.563988685608,1011.57415771484,193.9072,30.0,0.157894736842105,0.0,5.53934621810913,31.9730758666992,16.0,0.0,8.5472,0.427491962909698,0.298490583896637,0.787201344966888 +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%29,0.0322748608887196,79.87,1.37552499771118,11.8999996185303,0.0510068982839584,1.05599999427795,20.7270408163265,0.176365107297897,1.0,0.154757931828499,2.0,11.1111111111111,6.84297520661157,11.1111106872559,-0.06329395622015,6.84297513961792,330.241992950439,690.268188476562,98.3364,11.0,0.285714285714286,10.0,1.21886551380157,15.9959297180176,5.0,1.4633172750473,1.7483,0.417703211307526,0.165755107998848,0.490369111299515 +InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.0,82.33,0.982021629810333,11.8999996185303,0.0380038656294346,0.188999995589256,11.484375,0.0912870913743973,0.0,0.0787234753370285,2.0,5.915,3.5,5.91499996185303,0.335050463676453,3.5,232.244998931885,396.79931640625,60.5334,0.0,0.1875,8.0,0.606493055820465,31.973072052002,6.0,0.0,0.4597,0.20412415266037,0.148180171847343,0.131094351410866 +InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,0.0,0.18016904592514,11.8900003433228,0.0297233257442713,2.34800004959106,5.0,0.0,0.0,0.0,0.0,2.25,4.0,2.25,-7.99172357801581e-06,4.0,60.0549983978271,330.000122070312,25.011,0.0,0.25,0.0,0.40824830532074,12.1100559234619,0.0,0.0,1.7485,0.0,0.0612239465117455,0.0 +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%2C1-3H3,0.127240225672722,97.5,1.47947692871094,11.9961776733398,0.0428452081978321,0.0179999992251396,17.8112,0.225366085767746,0.0,0.301487296819687,1.0,6.06375,2.80612244897959,6.06374979019165,-0.0446508452296257,2.80612254142761,302.176992416382,416.970458984375,78.0545,0.0,0.0,4.0,2.87230467796326,16.0008010864258,6.0,0.0,-0.240499999999999,0.383276641368866,0.296647399663925,0.594116032123566 +InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.0,26.02,0.211562722921371,11.8900003433228,0.0348951853811741,1.5,8.1,0.020833333954215,0.0,0.0745281279087067,0.0,2.93877551020408,1.75,2.93877553939819,0.000671955232974142,1.75,122.105997085571,338.340362548828,45.0654,6.0,0.0,0.0,0.942809045314789,14.0030784606934,1.0,0.0,2.194,0.0555555559694767,0.0673320740461349,0.222222223877907 +InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,26.3,0.131056487560272,11.988787651062,0.0379710532724857,0.694000005722046,6.0,0.0,0.0,0.0,0.0,3.2,5.33333333333333,3.20000004768372,-0.0115832202136517,5.33333349227905,80.0419979095459,271.535034179688,21.963,0.0,0.4,0.0,0.40824830532074,16.0060234069824,2.0,0.0,0.693,0.0,0.336067348718643,0.0 +InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,0.0,124.83,1.02085626125336,11.9963550567627,0.0756580680608749,-1.79100000858307,13.0,0.0,0.0,0.0,1.0,6.45333333333333,8.33333333333333,6.45333337783813,0.63241720199585,8.33333301544189,182.066995620728,90.5170059204102,34.7782,0.0,0.5,3.0,1.42886900901794,16.0007858276367,6.0,0.0,-6.879,0.0,0.292727530002594,0.0 +InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.0430331490933895,56.94,1.08303356170654,11.994402885437,0.0438681244850159,1.15900003910065,10.1730103806228,0.20159113407135,0.0,0.365496009588242,1.0,3.7856,1.64571428571429,3.78559994697571,-0.0502743944525719,1.6457142829895,188.148996353149,378.118011474609,57.6404,15.0,0.0,5.0,1.09929239749908,14.0089273452759,3.0,1.0,1.6035,0.348110347986221,0.109662301838398,0.713029801845551 +InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,0.0,32.67,0.746407985687256,11.9989995956421,0.0176396463066339,1.57299995422363,10.0,0.0,1.0,0.0,1.0,4.0,5.53086419753086,4.0,0.0863198786973953,5.53086423873901,149.050995826721,322.173034667969,29.097,0.0,0.444444444444444,2.0,1.76478433609009,19.0004081726074,3.0,1.0,1.552,0.0,0.40356320142746,0.0 +InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,0.0,75.96,1.19066715240479,11.9963550567627,0.05313391238451,-0.247999995946884,11.0,0.0,1.0,0.0,1.0,5.625,7.90123456790123,5.625,0.0491924658417702,7.90123462677002,148.076996803284,225.167343139648,38.6783,0.0,0.4,2.0,1.10517168045044,15.9987049102783,5.0,1.0,-1.0504,0.0,0.279163718223572,0.0 +InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,0.0559016987681389,113.04,1.37591624259949,11.9974336624146,0.0443929992616177,1.34500002861023,19.047619047619,0.0645284727215767,1.0,0.0581285208463669,1.0,9.20918367346939,9.58579881656805,9.20918369293213,0.115501619875431,9.58579921722412,289.155993461609,449.654510498047,70.3366,5.0,0.428571428571429,7.0,2.66583180427551,19.001256942749,6.0,1.21644043922424,1.5092,0.16666667163372,0.422291845083237,0.165963649749756 +InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,20.23,2.54761856055552e-09,11.9985628128052,0.0367430001497269,2.46600008010864,8.1,0.020833333954215,,0.0801852867007256,,2.93877551020408,1.75,2.93877553939819,-0.0263081453740597,1.75,194.423995018005,306.240386962891,43.1368,6.0,0.0,0.0,0.952529728412628,34.9710578918457,1.0,0.0,3.3524,0.0555555559694767,0.150100141763687,0.222222223877907 +InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0416666679084301,26.3,0.35488623380661,11.9970207214355,0.0701478123664856,-0.138999998569489,3.2,0.0,0.0,0.0,0.0,1.0,0.444444444444444,1.0,-0.0431030578911304,0.444444447755814,68.0309982299805,142.621109008789,15.576,0.0,0.0,2.0,0.288675129413605,15.9977836608887,2.0,0.0,-0.0667,0.0,0.263769000768661,0.0 +InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,0.0416666679084301,55.43,0.564368724822998,11.8500003814697,0.0455288849771023,1.28199994564056,10.1730103806228,0.160207107663155,0.0,0.256880134344101,0.0,3.7856,1.64571428571429,3.78559994697571,-0.041881013661623,1.6457142829895,186.152996063232,387.651123046875,60.7471,15.0,0.0,1.0,1.07690334320068,14.0050926208496,1.0,0.0,2.4371,0.361111104488373,0.110833071172237,0.667927622795105 +InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,0.0279508493840694,77.54,0.610530436038971,11.9989995956421,0.0426312126219273,1.80200004577637,13.9591836734694,0.14139948785305,1.0,0.20923838019371,0.0,5.080078125,2.49215792320173,5.080078125,0.0194474253803492,2.49215793609619,242.172994613647,395.136505126953,66.6002,6.0,0.0476190476190476,0.0,2.02133393287659,15.995924949646,5.0,0.0,1.327,0.451723903417587,0.186427906155586,0.84148120880127 +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%2C1-2H3,0.0721687823534012,94.83,2.32321000099182,11.8999996185303,0.0464386381208897,1.02100002765656,19.3222354340071,0.33823236823082,0.0,0.772049725055695,0.0,6.25,2.48601989116157,6.25,0.0700110420584679,2.48601984977722,332.225991249084,405.650970458984,95.0484,0.0,0.0689655172413793,6.0,3.17036509513855,15.9989414215088,5.0,0.0,1.5576,0.42502373456955,0.19003514945507,1.11664521694183 +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%29,0.102062076330185,118.68,0.0580278635025024,11.9962186813354,0.0468985363841057,3.32699990272522,13.9591836734694,0.148484319448471,0.0,0.181132480502129,0.0,5.78,2.88,5.78000020980835,-0.0291728228330612,2.88000011444092,266.216996192932,445.469604492188,68.9229,11.0,0.0952380952380952,1.0,1.3717850446701,31.9720726013184,4.0,0.400000005960464,3.182,0.274971663951874,0.209605023264885,0.544827580451965 +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%2C7-10H2,0.102062076330185,112.31,0.620816111564636,11.9943323135376,0.0404641032218933,3.39000010490417,17.4156378600823,0.182595908641815,0.0,0.181140303611755,1.0,7.70914127423823,3.75887573964497,7.70914125442505,0.108117580413818,3.75887584686279,328.267994880676,734.107421875,91.5052,16.0,0.111111111111111,5.0,1.43883216381073,31.9720726013184,5.0,1.06365919113159,3.6913,0.377033710479736,0.209620893001556,0.580272614955902 +InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.0,67.77,0.290267020463943,11.9966878890991,0.0641298294067383,-3.34999990463257,5.0,0.0,0.0,0.0,0.0,2.25,4.0,2.25,0.049066536128521,4.0,70.0269985198975,133.906097412109,15.5826,0.0,0.25,1.0,0.40824830532074,15.9982576370239,2.0,0.0,-3.0218,0.0,0.292110592126846,0.0 +InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.0288675129413605,63.64,0.424973160028458,11.993597984314,0.0363070294260979,0.834999978542328,8.1,0.0706449747085571,0.0,0.0652283281087875,0.0,2.93877551020408,1.55017301038062,2.93877553939819,0.0779091194272041,1.55017304420471,134.073997497559,307.287536621094,36.767,5.0,0.1,0.0,0.897568464279175,15.9959201812744,2.0,0.81649661064148,1.1599,0.248005643486977,0.23879100382328,0.318447262048721 +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,0.937809228897095,0.0,1.65479838848114,11.9985313415527,0.00107384938746691,5.97900009155273,13.44,3.85983943939209,0.0,12.4850835800171,0.0,2.22222222222222,0.473372781065089,2.22222232818604,-0.516125321388245,0.473372787237167,510.092987060547,464.132476806641,92.452,0.0,0.0,0.0,4.779700756073,34.9789161682129,0.0,0.0,5.8616,3.41489005088806,0.226789236068726,10.5035638809204 +InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,32.67,0.34816762804985,11.9989995956421,0.0286515969783068,-0.275000005960464,5.0,0.0,1.0,0.0,1.0,2.25,4.0,2.25,-0.0309791192412376,4.0,68.0349988937378,281.120910644531,19.482,0.0,0.25,0.0,0.40824830532074,16.0168151855469,3.0,1.0,0.2294,0.0,0.173324480652809,0.0 +InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.0,36.6,1.74284243583679,11.9935503005981,0.0284951366484165,-0.560999989509583,11.0,0.0,0.0,0.0,3.0,3.6,1.97530864197531,3.59999990463257,-0.39861935377121,1.9753086566925,161.059998512268,414.45166015625,48.6675,0.0,0.3,0.0,1.46225047111511,30.973762512207,4.0,0.0,0.7793,0.0,0.273273646831512,0.0 +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%29,0.0589255653321743,99.73,1.10151839256287,11.988697052002,0.0575626194477081,-1.98099994659424,11.0769230769231,0.0558150969445705,2.0,0.0539997443556786,1.0,5.0242214532872,3.32409972299169,5.02422142028809,-0.118189662694931,3.32409977912903,172.106997489929,363.756011962891,45.3086,5.0,0.230769230769231,1.0,1.04433107376099,16.0059280395508,6.0,1.59054148197174,0.0689000000000001,0.151374712586403,0.29493373632431,0.243120849132538 +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%2C1-2H3,0.0721687823534012,104.14,2.21195816993713,11.8999996185303,0.0311182681471109,4.6230001449585,35.3107638888889,0.366010159254074,0.0,0.80411422252655,1.0,14.6319444444444,6.95155709342561,14.6319446563721,0.226067692041397,6.95155715942383,601.291984558105,968.106994628906,171.9546,6.0,0.270833333333333,13.0,3.996497631073,34.969856262207,7.0,0.0,5.41540000000001,0.508357048034668,0.261738836765289,1.22368335723877 +InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0,47.58,1.9996870825878e-09,11.9985437393188,0.0404105894267559,2.40599989891052,12.0714285714286,0.015625,0.0,0.0864933356642723,0.0,4.68,2.02040816326531,4.67999982833862,-0.168950691819191,2.02040815353394,265.913993835449,358.513031005859,55.912,6.0,0.0,0.0,1.04196584224701,34.9720077514648,2.0,0.0,4.04356,0.0370370373129845,0.162714838981628,0.200526431202888 +InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,0.0,73.13,0.739742279052734,11.9989995956421,0.0392620712518692,-0.773000001907349,11.0,0.0,1.0,0.0,1.0,5.625,6.4,5.625,0.0711429193615913,6.40000009536743,148.076996803284,300.808929443359,40.7296,0.0,0.5,2.0,1.0206207036972,16.0169315338135,5.0,1.0,-0.2686,0.0,0.173882409930229,0.0 +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%2C4-5H2,0.0625,45.82,0.373628795146942,11.8500003814697,0.0277709923684597,4.86499977111816,10.1730103806228,0.148308381438255,0.0,0.219811335206032,0.0,3.7856,1.55555555555556,3.78559994697571,-0.00350326765328646,1.55555558204651,190.136995315552,459.908813476562,60.178,11.0,0.0588235294117647,3.0,1.04994332790375,15.995922088623,0.0,0.0,3.3698,0.315235257148743,0.162112727761269,0.563661098480225 +InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.0,85.49,1.01849353313446,11.9985771179199,0.052713505923748,-0.291000008583069,12.0,0.0,2.0,0.0,1.0,7.63888888888889,5.32544378698225,7.63888883590698,3.78514705516864e-05,5.32544374465942,185.525996208191,313.242065429688,45.2376,0.0,0.545454545454545,4.0,0.402368932962418,34.9693794250488,6.0,1.41421353816986,0.1149,0.0,0.236419677734375,0.0 +InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,53.31,0.535711526870728,11.9965486526489,0.0523997507989407,0.9200000166893,6.0,0.0,0.0,0.0,0.0,3.2,5.33333333333333,3.20000004768372,-0.0234279092401266,5.33333349227905,82.0379981994629,166.99299621582,21.9815,0.0,0.4,1.0,0.40824830532074,15.9982585906982,3.0,0.0,0.5157,0.0,0.294877767562866,0.0 +InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.0,12.53,0.608850657939911,11.9969358444214,0.0346237756311893,0.628000020980835,3.2,0.0,0.0,0.0,0.0,1.0,0.326530612244898,1.0,-0.000477831112220883,0.639999985694885,64.0429983139038,264.776397705078,20.031,0.0,0.2,2.0,0.20412415266037,15.9974174499512,1.0,0.0,0.7952,0.0,0.0952931940555573,0.0 +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%29,0.144337564706802,63.68,1.00273907184601,11.9985103607178,0.0333917364478111,2.28600001335144,19.7530864197531,0.124648496508598,1.0,0.174257785081863,0.0,9.27392257121987,5.04166666666667,9.27392292022705,0.271440804004669,5.04166650772095,363.114991188049,552.393493652344,96.5842,12.0,0.185185185185185,6.0,1.54731369018555,34.970157623291,4.0,0.0,4.3926,0.23814482986927,0.277164787054062,0.378629595041275 +InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,0.0,61.69,0.0248770080506802,11.9989995956421,0.0531482957303524,0.319999992847443,8.1,0.0277777779847383,1.0,0.0263114888221025,0.0,4.0,2.28571428571429,4.0,-0.00091782386880368,2.28571438789368,132.077997207642,322.294036865234,37.3062,6.0,0.2,0.0,0.40824830532074,16.0168724060059,4.0,0.0,1.8856,0.0833333358168602,0.130157008767128,0.117851130664349 +InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.0,41.9,0.436230182647705,11.9969358444214,0.0390107072889805,0.449000000953674,6.125,0.0304290316998959,1.0,0.0136082759127021,1.0,3.11111111111111,1.8,3.11111116409302,0.0549362823367119,1.79999995231628,108.055997848511,286.702514648438,25.3732,0.0,0.125,2.0,0.20412415266037,15.9977855682373,4.0,1.0,0.4091,0.102062076330185,0.115471802651882,0.0721687823534012 +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%2C1H3,0.0625,0.0,0.575879812240601,11.8500003814697,0.0254583191126585,6.13399982452393,13.44,0.181236639618874,0.0,0.351989060640335,0.0,5.0,1.92627824019025,5.0,0.000320661813020706,1.92627823352814,252.230993270874,719.952026367188,91.105,21.0,0.0,2.0,1.36056053638458,12.1502876281738,0.0,0.0,5.5532,0.406472027301788,0.127383857965469,0.912756025791168 +InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.0,62.1,0.128528743982315,11.9989995956421,0.0297446418553591,0.275000005960464,10.0833333333333,0.0277777779847383,2.0,0.0248451996594667,1.0,4.88888888888889,2.77777777777778,4.88888883590698,-0.0244550108909607,2.77777767181396,158.095996856689,442.01318359375,46.095,6.0,0.25,0.0,0.606493055820465,16.0168724060059,5.0,0.894427180290222,2.2021,0.0833333358168602,0.130207613110542,0.107038088142872 +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%2C1-6H2,0.0,43.17,0.765740215778351,11.8999996185303,0.0438384227454662,0.744000017642975,10.88,0.312860637903214,0.0,0.475481152534485,3.0,3.74609781477627,1.41964689904934,3.74609780311584,0.191740557551384,1.86555624008179,218.150995254517,397.309753417969,53.1826,0.0,0.15,3.0,1.28645730018616,15.9959239959717,5.0,0.0,-1.0058,0.803452134132385,0.216424211859703,1.49169266223907 +InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.0,26.3,0.789774417877197,11.8900003433228,0.0306748561561108,2.18600010871887,10.0,0.0,0.0,0.0,0.0,5.76,7.0,5.76000022888184,-0.0329196527600288,7.0,128.085996627808,301.252655029297,40.611,0.0,0.555555555555556,2.0,0.696923434734344,15.9959182739258,2.0,0.0,1.7617,0.0,0.262033939361572,0.0 +InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,0.113077633082867,132.68,,11.9974594116211,,2.45199990272522,16.3718820861678,0.107108667492867,1.0,0.111772589385509,0.0,6.40582726326743,4.25,6.40582704544067,0.298081129789352,4.25,303.17699432373,,64.4168,10.0,0.19047619047619,0.0,2.60760712623596,31.9720726013184,5.0,0.338061690330505,3.9848,0.287457466125488,0.475094169378281,0.464041620492935 +InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,0.0372678004205227,62.68,1.49454784393311,11.9985370635986,0.0278821159154177,2.26799988746643,12.4567474048443,0.184332758188248,0.0,0.278502225875854,1.0,4.3491124260355,2.48828125,4.34911251068115,-0.0228299684822559,2.48828125,292.5299949646,389.196624755859,62.8682,0.0,0.117647058823529,2.0,2.35380864143372,34.9710578918457,4.0,0.0,2.8514,0.347716152667999,0.356682658195496,0.615596115589142 +InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.0,20.23,0.350048333406448,11.9966878890991,0.0475662089884281,-0.0759999975562096,3.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,40.0209989547729,152.22053527832,12.7598,0.0,0.0,1.0,0.0,15.9979410171509,1.0,0.0,-0.00140000000000001,0.0,0.0669408664107323,0.0 +InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,0.127240225672722,97.5,1.69070661067963,11.9884386062622,0.042987123131752,0.137999996542931,19.7530864197531,0.225366085767746,0.0,0.301487296819687,1.0,7.935,3.70408163265306,7.93499994277954,0.0416607372462749,3.70408153533936,326.198991775513,377.097351074219,87.1925,0.0,0.037037037037037,6.0,2.11449432373047,16.0066509246826,6.0,0.0,0.2374,0.383276641368866,0.360632508993149,0.594116032123566 +InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0,52.04,0.32577183842659,11.8500003814697,0.0531852059066296,0.824000000953674,10.5155555555556,0.0555555559694767,0.0,0.0598527938127518,0.0,4.68,2.75,4.67999982833862,-0.000353586976416409,2.75,172.14599609375,462.454681396484,60.7028,12.0,0.0666666666666667,0.0,0.910683631896973,14.0040864944458,2.0,0.0,2.518,0.16666667163372,0.102058783173561,0.262891709804535 +InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,0.0,437.74,3.51704072952271,11.9989995956421,0.0591919235885143,-2.71399998664856,47.4784580498866,0.125863581895828,2.0,0.275738030672073,0.0,17.8752,10.52734375,17.8752002716064,-0.193183839321136,10.52734375,852.645988464355,674.701416015625,199.1444,24.0,0.142857142857143,0.0,8.81057643890381,31.9753131866455,22.0,0.0,5.1616,0.33791571855545,0.315780818462372,0.937020421028137 +InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,0.0,75.89,1.24064183235168,11.8500003814697,0.0592137537896633,1.83599996566772,16.84375,0.0833333358168602,0.0,0.087630569934845,0.0,7.71349862258953,4.30839002267574,7.71349859237671,-0.000790099904406816,4.30839014053345,270.22999382019,574.37841796875,93.7375,12.0,0.0833333333333333,0.0,1.47713649272919,14.0051031112671,3.0,0.0,3.7987,0.25,0.102252848446369,0.394337564706802 +InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.125,32.59,0.403407901525497,11.8999996185303,0.0531889572739601,0.593999981880188,5.14285714285714,0.0559016987681389,1.0,0.025000000372529,0.0,2.34375,1.18518518518519,2.34375,-0.00680893799290061,1.1851851940155,90.0609979629517,249.439453125,27.6895,0.0,0.0,4.0,0.20412415266037,15.9949159622192,2.0,0.0,1.3906,0.102062076330185,0.0718577355146408,0.102062076330185 +InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,61.27,0.79979681968689,11.8500003814697,0.0564813949167728,0.757000029087067,11.484375,0.0555555559694767,0.0,0.054755475372076,0.0,5.36507936507936,3.5,5.36507940292358,-0.00412372127175331,3.5,188.144995689392,426.892517089844,61.7828,12.0,0.125,0.0,0.98559856414795,15.9949188232422,3.0,0.0,2.6433,0.16666667163372,0.114693038165569,0.284517794847488 +InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,0.0255155190825462,48.39,0.162266373634338,11.8500003814697,0.0425371453166008,1.4539999961853,11.1111111111111,0.107536673545837,0.0,0.147457033395767,0.0,4.3491124260355,1.86121256391527,4.34911251068115,0.0094079002737999,1.86121261119843,202.147994995117,461.004547119141,64.6844,15.0,0.0555555555555556,0.0,1.00786781311035,15.995922088623,3.0,0.0,3.1768,0.361111104488373,0.135807350277901,0.651655793190002 +InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,32.67,1.11829817295074,11.8500003814697,0.0360860973596573,1.51699995994568,11.484375,0.0641500279307365,1.0,0.0286887660622597,1.0,5.915,2.98224852071006,5.91499996185303,-0.0115553196519613,2.98224854469299,188.144995689392,503.319213867188,60.818,12.0,0.1875,0.0,0.469416111707687,15.9949188232422,2.0,1.0,3.5061,0.20412415266037,0.0995872169733047,0.117851130664349 +InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.0,52.04,0.0128626255318522,11.8500003814697,0.0517256855964661,0.129999995231628,8.59171597633136,0.0481125228106976,0.0,0.0796118155121803,0.0,3.39506172839506,1.5625,3.3950617313385,0.00240391958504915,1.5625,148.123996734619,335.122314453125,52.7728,11.0,0.0,0.0,0.743570029735565,14.0040845870972,2.0,0.0,2.0042,0.136082768440247,0.126750335097313,0.310875236988068 +InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,32.59,0.313233941793442,11.9989995956421,0.0515446625649929,0.680999994277954,6.0,0.0,1.0,0.0,0.0,3.2,3.0,3.20000004768372,-0.00616778479889035,3.0,78.0499982833862,254.286407470703,25.1865,0.0,0.2,1.0,0.288675129413605,16.0009727478027,2.0,0.0,1.2465,0.0,0.0421749949455261,0.0 +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%2C1-4H3,0.0,23.55,1.11196303367615,11.9933195114136,0.0285517275333405,2.06800007820129,16.3718820861678,0.0555555559694767,0.0,0.0526229776442051,2.0,7.31985731272295,4.25,7.31985712051392,0.0119398981332779,4.25,248.199994087219,673.03369140625,84.9705,12.0,0.19047619047619,0.0,1.52578341960907,15.9949197769165,3.0,0.0,3.0496,0.16666667163372,0.192921474575996,0.19245009124279 +InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,17.07,0.22409787774086,11.9889106750488,0.037675678730011,0.333999991416931,3.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,40.0209989547729,144.635101318359,11.738,0.0,0.0,0.0,0.0,16.0059242248535,1.0,0.0,0.2052,0.0,0.203633710741997,0.0 +InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.0430331490933895,0.0,0.721802234649658,11.9944229125977,0.0512381680309772,0.861999988555908,5.0,0.219020053744316,0.0,0.315344512462616,1.0,1.0,0.0,3.53875231742859,-0.0481136068701744,1.546875,113.925996780396,397.844543457031,21.219,0.0,0.0,6.0,0.894173979759216,14.0089263916016,0.0,1.0,2.1072,0.37359693646431,0.109640255570412,0.648104131221771 +InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.0,52.9,0.805763959884644,11.9989995956421,0.0332340449094772,1.08200001716614,12.0,0.0,1.0,0.0,1.0,9.09090909090909,7.43801652892562,9.09090900421143,-0.0127619644626975,7.43801641464233,156.099996566772,469.248840332031,48.5958,0.0,0.727272727272727,7.0,0.20412415266037,16.0168724060059,4.0,1.0,1.5424,0.0,0.173760071396828,0.0 +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%29,0.0,53.16,1.23007035255432,11.8900003433228,0.0399674773216248,1.24899995326996,14.0625,0.0277777779847383,0.0,0.0335307456552982,0.0,7.35,5.26446280991736,7.34999990463257,0.006625821813941,5.26446294784546,202.151995658875,480.269897460938,64.9436,6.0,0.375,1.0,1.01474142074585,15.9949188232422,4.0,0.0,1.0488,0.0833333358168602,0.231248423457146,0.107038088142872 +InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,3.24,0.165707185864449,11.8500003814697,0.0367424301803112,1.56099998950958,7.11111111111111,0.0320750139653683,,0.0143443830311298,,3.2396694214876,2.0,3.23966932296753,0.00376169686205685,2.0,110.094997406006,331.128051757812,40.769,6.0,0.111111111111111,0.0,0.5,14.0030784606934,1.0,0.0,1.7526,0.102062076330185,0.098161906003952,0.0589255653321743 +InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,0.0510310381650925,52.58,0.403434038162231,11.996711730957,0.037626463919878,0.837999999523163,11.1111111111111,0.0985360145568848,0.0,0.138155624270439,0.0,4.3491124260355,1.86121256391527,4.34911251068115,0.19925431907177,1.86121261119843,208.127994537354,362.993316650391,58.808,15.0,0.0555555555555556,4.0,1.03025674819946,15.9989681243896,4.0,0.0,2.5478,0.264777004718781,0.266964972019196,0.499433964490891 +InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.0,76.75,0.478159517049789,11.9964609146118,0.0479898639023304,0.465999990701675,9.0,0.0,1.0,0.0,1.0,4.83950617283951,3.55555555555556,4.83950614929199,-0.10156112164259,3.55555558204651,122.062997817993,223.435943603516,33.0535,0.0,0.5,1.0,0.5,15.9982604980469,5.0,1.0,0.6486,0.0,0.254269123077393,0.0 +InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.0,58.97,0.820093750953674,11.9989995956421,0.0331576466560364,0.732999980449677,10.0,0.0,1.0,0.0,1.0,5.76,3.70247933884298,5.76000022888184,-0.165701419115067,3.70247936248779,136.065997123718,496.955200195312,35.197,0.0,0.555555555555556,2.0,0.402368932962418,16.0169315338135,5.0,1.0,1.1462,0.0,0.362631142139435,0.0 +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%29,0.113077633082867,124.48,,11.8900003433228,,3.02099990844727,14.409972299169,0.111281804740429,1.0,0.113859154284,0.0,6.43786982248521,3.99583766909469,6.43787002563477,0.211335301399231,3.99583768844604,256.201996803284,,71.0437,10.0,0.210526315789474,0.0,1.44570577144623,31.9720726013184,5.0,0.458566069602966,3.6422,0.287457466125488,0.277918189764023,0.474854648113251 +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%29,0.0,119.25,1.82321226596832,11.9966526031494,0.0418549664318562,2.51600003242493,22.68,0.0709505453705788,1.0,0.132178902626038,0.0,9.87128177393186,5.3890306122449,9.87128162384033,-0.0242920722812414,5.38903045654297,385.673990249634,449.181060791016,100.4916,12.0,0.166666666666667,2.0,2.27563285827637,34.9688529968262,7.0,0.0,1.8128,0.202978551387787,0.312695205211639,0.422605067491531 +InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.0,73.13,0.845153093338013,11.9989995956421,0.0533652864396572,-1.65600001811981,9.0,0.0,1.0,0.0,1.0,4.83950617283951,4.5,4.83950614929199,0.0158358979970217,4.5,124.054997444153,232.514297485352,31.5176,0.0,0.5,2.0,0.577350258827209,16.0169315338135,5.0,1.0,-1.0472,0.0,0.173623979091644,0.0 +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%29,0.0279508493840694,70.35,0.151375785470009,11.9884147644043,0.0470089204609394,1.47300004959106,11.1111111111111,0.107306219637394,0.0,0.158119574189186,1.0,4.03292181069959,1.76454293628809,4.03292179107666,0.0310797151178122,1.76454293727875,202.155996322632,372.134857177734,60.9574,15.0,0.0,0.0,1.29174244403839,14.0147838592529,4.0,0.877205312252045,1.2375,0.381648242473602,0.164086848497391,0.715386986732483 +InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,40.46,1.22022688388824,11.9988565444946,0.0455376207828522,1.20200002193451,9.0,0.0,0.0,0.0,0.0,3.92,2.0,3.92000007629395,-0.313291847705841,2.0,251.860996246338,254.347076416016,44.1926,0.0,0.5,4.0,0.70710676908493,78.91943359375,2.0,0.0,0.7472,0.0,0.0948595255613327,0.0 +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%2C7-10H2,0.102062076330185,143.54,1.32610285282135,11.9989995956421,0.0443695709109306,2.37199997901917,19.7530864197531,0.136952355504036,0.0,0.158318534493446,1.0,9.27392257121987,4.6464,9.27392292022705,0.124416038393974,4.646399974823,344.266994476318,507.875823974609,98.0576,16.0,0.259259259259259,5.0,1.43883216381073,31.9720726013184,6.0,1.06365919113159,2.5807,0.274971663951874,0.209699988365173,0.521347045898438 +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%29,0.0634834766387939,124.63,,11.9989995956421,,1.59899997711182,10.5155555555556,0.0643191561102867,0.0,0.060931321233511,0.0,4.24489795918367,2.34319526627219,4.24489784240723,0.292658805847168,2.34319519996643,192.089996337891,,43.2324,10.0,0.133333333333333,0.0,1.12200844287872,16.0169982910156,4.0,0.365148365497589,1.1736,0.321975260972977,0.277996480464935,0.435857951641083 +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%29,0.0840206891298294,107.15,1.08292472362518,11.9989995956421,,1.52999997138977,12.4567474048443,0.0795777291059494,2.0,0.0529007539153099,1.0,5.55765595463138,3.25,5.55765581130981,0.205719798803329,3.25,216.111995697021,,51.7322,5.0,0.176470588235294,2.0,1.10649311542511,16.0170001983643,5.0,1.33748066425323,0.648,0.352559179067612,0.278241068124771,0.385379761457443 +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%2C2-5H3,0.0,100.41,1.57169568538666,11.9884052276611,0.0304360445588827,1.22800004482269,25.2622222222222,0.0,0.0,0.0,1.0,11.0394808004327,6.49108367626886,11.0394811630249,0.22231836616993,6.49108362197876,378.230990409851,524.887512207031,102.4009,0.0,0.1,4.0,2.7260901927948,16.0068950653076,7.0,0.0,1.5084,0.0,0.295939773321152,0.0 +InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,23.79,1.60571056451175e-09,11.9530916213989,0.0378320887684822,0.319999992847443,4.0,0.0,0.0,0.0,0.0,3.0,4.0,3.0,-0.00327045749872923,4.0,50.0399990081787,214.438507080078,15.81,0.0,0.0,0.0,0.0,14.0499544143677,1.0,0.0,0.69598,0.0,0.312460422515869,0.0 +InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,0.0,9.00624763744418e-06,11.9985990524292,0.0293876323848963,1.68900001049042,5.0,0.0,0.0,0.0,0.0,2.25,4.0,2.25,-0.000162440846906975,4.0,83.496997833252,356.175018310547,25.19,0.0,0.25,0.0,0.40824830532074,34.9693794250488,0.0,0.0,1.9249,0.0,0.114273779094219,0.0 +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%29,0.159020692110062,126.84,,11.9989995956421,,1.60199999809265,10.5155555555556,0.159856364130974,0.0,0.137766435742378,0.0,4.24489795918367,2.34319526627219,4.24489784240723,0.132507562637329,2.34319519996643,206.161997795105,,51.0484,10.0,0.133333333333333,1.0,1.12200844287872,31.9720726013184,3.0,0.200000002980232,2.2471,0.321975260972977,0.277895539999008,0.435857951641083 +InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.0,35.25,0.10241162031889,11.9935121536255,0.0525689758360386,0.564000010490417,7.11111111111111,0.0277777779847383,0.0,0.027377737686038,0.0,3.2396694214876,1.70414201183432,3.23966932296753,0.0456021428108215,1.70414197444916,114.082997322083,338.9150390625,37.4064,6.0,0.111111111111111,0.0,0.402368932962418,15.9949169158936,2.0,0.0,1.2774,0.0833333358168602,0.092901661992073,0.142258897423744 +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%2C1-6H2,0.0,169.77,0.639284431934357,11.9962682723999,0.0756566002964973,-3.11100006103516,19.047619047619,0.0111803403124213,0.0,0.0149999996647239,3.0,9.9039780521262,5.0,9.90397834777832,-1.50678479671478,5.0,288.134994506836,282.674987792969,69.7788,6.0,0.428571428571429,6.0,1.0,16.000804901123,12.0,3.57165241241455,-4.0104,0.0680413842201233,0.215169817209244,0.117851130664349 +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%29,0.0,74.05,0.651717007160187,11.9884796142578,0.0430611222982407,1.78699994087219,16.3718820861678,0.0518340393900871,2.0,0.0709469616413116,0.0,7.85204081632653,5.37890625,7.85204076766968,0.0260024257004261,5.37890625,254.183994293213,481.873260498047,80.8015,6.0,0.142857142857143,0.0,1.50754058361053,16.0060291290283,5.0,0.0,3.1476,0.151374712586403,0.282760590314865,0.302046418190002 +InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.0,32.67,1.19811165332794,11.9989995956421,0.0236781220883131,5.6269998550415,16.0,0.0,1.0,0.0,1.0,13.0666666666667,13.0,13.0666666030884,-0.0256960652768612,13.0,200.155995368958,616.957946777344,70.269,0.0,0.8,11.0,0.288675129413605,16.0168190002441,3.0,1.0,4.5205,0.0,0.173610404133797,0.0 +InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.395290672779083,11.998706817627,0.0285963863134384,1.74000000953674,4.0,0.0,0.0,0.0,0.0,3.0,4.0,3.0,0.0248940158635378,4.0,94.9279975891113,301.220977783203,21.44,0.0,0.333333333333333,2.0,0.0,34.9701538085938,0.0,0.0,1.464,0.0,0.110870480537415,0.0 +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%2C1-3H3,0.0,83.83,0.669525146484375,11.8900003433228,0.0434347689151764,2.54999995231628,14.409972299169,0.0352668538689613,0.0,0.113163016736507,0.0,5.17479191438763,2.28435455086258,5.17479181289673,-0.401315569877625,2.28435444831848,236.137993812561,297.292663574219,62.7916,0.0,0.0,0.0,1.69714093208313,15.9989309310913,5.0,0.0,1.721,0.0925925895571709,0.203970283269882,0.35532808303833 +InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,0.0,94.83,1.1356371032889e-05,11.9961957931519,0.0520426519215107,0.976000010967255,13.9591836734694,0.0614449754357338,0.0,0.116451077163219,0.0,5.080078125,2.08601177003169,5.080078125,-0.101228602230549,2.08601188659668,248.148993492126,283.069122314453,64.7434,12.0,0.0,0.0,1.54314255714417,15.9999971389771,5.0,0.0,1.5788,0.16573129594326,0.198165521025658,0.453905135393143 +InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.0279508493840694,57.46,0.110668979585171,11.8500003814697,0.0474828742444515,1.74300003051758,10.1730103806228,0.114389039576054,0.0,0.155846387147903,1.0,3.7856,1.55555555555556,3.78559994697571,-0.0541943870484829,1.55555558204651,188.148996353149,391.862274169922,58.4254,15.0,0.0,0.0,1.00306725502014,14.0060968399048,3.0,0.63245552778244,1.5341,0.39694020152092,0.158499091863632,0.666987478733063 +InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,0.0,29.8,0.830405592918396,11.9883184432983,0.0408083014190197,1.04499995708466,17.3553719008264,0.0526229776442051,0.0,0.0420931950211525,2.0,9.20918367346939,5.9504132231405,9.20918369293213,0.0527611821889877,5.9504132270813,262.206994056702,604.466064453125,88.0927,12.0,0.318181818181818,3.0,1.14982986450195,15.9949207305908,3.0,0.63245552778244,1.2413,0.185395404696465,0.109253264963627,0.176776692271233 +InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,0.0,0.0,1.19063723087311,11.9985237121582,0.0169702991843224,3.69400000572205,12.4567474048443,0.0481125228106976,0.0,0.133165210485458,0.0,5.10416666666667,2.83111111111111,5.10416650772095,-0.0354336723685265,2.83111119270325,285.943992614746,596.659057617188,71.918,12.0,0.0588235294117647,0.0,1.32092034816742,34.9720077514648,0.0,0.0,5.9672,0.136082768440247,0.129345774650574,0.350732952356339 +InChI%3D1S%2FC18H25NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,0.127240225672722,97.5,1.92286062240601,11.9884386062622,0.0442014746367931,0.5,19.7530864197531,0.225366085767746,0.0,0.301487296819687,1.0,7.935,3.70408163265306,7.93499994277954,0.0275149717926979,3.70408153533936,326.198991775513,426.52880859375,87.2165,0.0,0.037037037037037,6.0,2.11449432373047,16.0066509246826,6.0,0.0,0.317300000000001,0.383276641368866,0.360350370407104,0.594116032123566 +InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.0,32.67,0.617072463035583,11.8999996185303,0.0321743711829185,0.501999974250793,6.125,0.0527046285569668,1.0,0.0235702265053988,1.0,3.11111111111111,1.8,3.11111116409302,-0.0205103885382414,1.79999995231628,104.067997932434,312.837860107422,28.9052,0.0,0.125,3.0,0.20412415266037,15.9949169158936,3.0,1.0,0.8676,0.102062076330185,0.0997780188918114,0.0721687823534012 +InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,0.0,35.53,1.49089336395264,11.8500003814697,0.0340381897985935,2.96399998664856,17.3553719008264,0.0555555559694767,0.0,0.0706150457262993,0.0,7.51300728407908,4.73338203067933,7.51300716400146,0.163060948252678,4.73338222503662,287.636992454529,580.36083984375,83.611,12.0,0.227272727272727,0.0,2.08073353767395,34.9688529968262,3.0,0.0,4.3374,0.16666667163372,0.293601423501968,0.23848395049572 +InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0,68.01,0.121243730187416,11.8500003814697,0.0604942925274372,-1.71599996089935,8.1,0.0248451996594667,0.0,0.0124225998297334,0.0,4.0,2.28571428571429,4.0,0.0307378731667995,2.28571438789368,130.085997581482,261.792816162109,35.8906,6.0,0.2,0.0,0.402368932962418,15.9949178695679,4.0,0.0,-0.3149,0.102062076330185,0.244296982884407,0.0589255653321743 +InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,0.0,140.65,6.31817483901978,11.9932041168213,0.0365304090082645,2.83800005912781,41.1694101508916,0.138888895511627,0.0,0.173610210418701,2.0,18.5562130177515,11.2753019575177,18.5562133789062,0.011536018922925,11.2753019332886,670.577987670898,1178.11828613281,196.6482,24.0,0.222222222222222,4.0,5.20675182342529,31.9730758666992,8.0,0.0,8.3504,0.416666656732559,0.296151638031006,0.489859610795975 +InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,0.127240225672722,122.49,,11.9943132400513,,-1.13999998569489,20.7270408163265,0.277311682701111,0.0,0.393492609262466,0.0,7.78799351000541,3.68,7.78799343109131,-0.00929171871393919,3.6800000667572,342.197991371155,,89.6208,0.0,0.0357142857142857,6.0,2.73552751541138,16.0009498596191,7.0,0.0,0.136600000000001,0.498593986034393,0.296488493680954,0.846446871757507 +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%29,0.0,238.2,3.28044271469116,11.9989995956421,0.054332111030817,-1.82099997997284,28.0193905817175,0.0902777761220932,1.0,0.179156795144081,0.0,10.285,6.02770083102493,10.2849998474121,0.112716481089592,6.02770090103149,524.424993515015,511.098907470703,118.6129,17.0,0.131578947368421,0.0,5.5665111541748,31.9743843078613,12.0,0.0,4.2066,0.25,0.315462589263916,0.534966230392456 +InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.0,12.53,0.362088769674301,11.9967775344849,0.0424577817320824,1.00499999523163,5.76,0.087630569934845,0.0,0.0826685503125191,0.0,2.31952662721893,0.996539792387543,2.31952667236328,0.000579445681069046,1.27999997138977,112.086997032166,291.929321289062,35.135,6.0,0.1,1.0,0.333333343267441,15.9974184036255,1.0,0.0,1.7579,0.268728733062744,0.106728918850422,0.294627815485001 +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%29,0.0,69.19,0.80000776052475,11.9985437393188,0.0363335162401199,2.18400001525879,12.0714285714286,0.0180421955883503,2.0,0.0365953594446182,0.0,5.77777777777778,4.38781163434903,5.77777767181396,-0.39618182182312,4.3878116607666,201.575996398926,438.720794677734,54.7514,6.0,0.142857142857143,1.0,1.10517168045044,34.9693794250488,3.0,0.0,0.6209,0.0680413842201233,0.209974110126495,0.164266422390938 +InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0,80.92,0.926626145839691,11.9988508224487,0.050634328275919,-0.272000014781952,12.0,0.0,0.0,0.0,0.0,5.61224489795918,3.515625,5.61224508285522,0.00106764759402722,3.515625,295.869995117188,256.482788085938,51.6152,0.0,0.454545454545455,2.0,0.856304705142975,78.91943359375,4.0,0.0,-0.7802,0.0,0.11297070235014,0.0 +InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0,29.46,0.0944084525108337,11.8500003814697,0.0582509748637676,0.975000023841858,7.11111111111111,0.0277777779847383,,0.0237628296017647,,3.2396694214876,2.0,3.23966932296753,-0.00613918621093035,2.0,116.074996948242,268.207733154297,34.6588,6.0,0.111111111111111,0.0,0.492799282073975,15.9959182739258,2.0,0.0,1.4008,0.0833333358168602,0.120789863169193,0.142258897423744 +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%29,0.0,53.31,1.78246259689331,11.8500003814697,0.0570504851639271,3.01500010490417,16.3718820861678,0.0598527938127518,0.0,0.0614234358072281,0.0,7.31985731272295,3.81440443213296,7.31985712051392,-0.0358856171369553,3.81440448760986,273.633993148804,446.561828613281,78.9475,12.0,0.19047619047619,0.0,1.50997591018677,34.9688529968262,3.0,0.0,3.7262,0.185395404696465,0.277588784694672,0.176031038165092 +InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,0.0,0.261889040470123,11.9985990524292,0.0231354143470526,1.71300005912781,5.0,0.0,0.0,0.0,0.0,2.25,4.0,2.25,-0.00710728205740452,4.0,83.496997833252,353.682800292969,25.284,0.0,0.0,0.0,0.40824830532074,34.9693794250488,0.0,0.0,2.1489,0.0,0.0883190557360649,0.0 +InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,32.67,0.798055052757263,11.9989995956421,0.0236642304807901,2.42499995231628,11.0,0.0,1.0,0.0,1.0,8.1,6.4,8.10000038146973,-0.0211941730231047,6.40000009536743,140.10099697113,417.011901855469,47.184,0.0,0.7,6.0,0.20412415266037,16.0168170928955,3.0,1.0,2.57,0.0,0.173747673630714,0.0 +InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.0,49.69,0.99093759059906,11.9964618682861,0.0620382353663445,-1.39800000190735,7.0,0.0,0.0,0.0,0.0,6.0,6.0,6.0,0.228310003876686,6.0,96.040997505188,196.900787353516,24.9906,0.0,0.666666666666667,4.0,0.0,15.9987010955811,3.0,0.0,-1.0124,0.0,0.0921628996729851,0.0 +InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0,52.82,0.463679254055023,11.8500003814697,0.0503811128437519,0.61599999666214,9.09090909090909,0.0277777779847383,,0.0248451996594667,,4.13265306122449,3.26530612244898,4.13265323638916,-0.00854060240089893,3.26530623435974,142.09299659729,270.611511230469,43.5046,6.0,0.0909090909090909,0.0,0.901047587394714,15.9959192276001,3.0,,2.0001,0.0833333358168602,0.137440055608749,0.142258897423744 +InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,0.0,85.49,1.42147147655487,11.9985628128052,0.0303425043821335,0.270999997854233,13.0,0.0,2.0,0.0,1.0,6.45333333333333,5.33333333333333,6.45333337783813,-0.127821713685989,5.33333349227905,197.536995887756,378.747100830078,49.5606,0.0,0.416666666666667,1.0,1.11336660385132,34.9693794250488,6.0,1.41421353816986,0.8494,0.0,0.238308697938919,0.0 +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%29,0.0,41.82,0.497464776039124,11.9962491989136,0.0427496656775475,1.36000001430511,11.0769230769231,0.0277777779847383,1.0,0.0237628296017647,0.0,5.671875,4.1522491349481,5.671875,-0.00526176439598203,4.15224933624268,166.114995956421,366.512969970703,53.0088,6.0,0.230769230769231,1.0,0.81649661064148,15.9982614517212,3.0,0.0,2.6932,0.0833333358168602,0.161129385232925,0.117851130664349 +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%29,0.0,85.89,1.58607840538025,11.9961957931519,0.0267020892351866,1.42700004577637,17.3553719008264,0.0767608880996704,0.0,0.2112747579813,1.0,6.62993572084481,3.85484830458061,6.62993574142456,-0.082136370241642,3.85484838485718,313.67699432373,407.021148681641,75.9972,6.0,0.136363636363636,3.0,2.48182725906372,34.9688529968262,5.0,0.0,2.3888,0.136082768440247,0.311654657125473,0.311449229717255 +InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.0,67.77,0.97681039571762,11.9962329864502,0.0436411909759045,2.89299988746643,14.0,0.0,0.0,0.0,0.0,11.0769230769231,13.0909090909091,11.0769233703613,-0.00447875773534179,13.0909090042114,178.125995635986,377.879333496094,57.1356,0.0,0.769230769230769,10.0,0.40824830532074,15.9982614517212,2.0,0.0,0.489099999999999,0.0,0.278729856014252,0.0 +InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,0.0,27.96,0.15608286857605,11.8500003814697,0.0355253666639328,3.12299990653992,13.4320987654321,0.0598527938127518,2.0,0.0391895808279514,1.0,6.80529300567108,4.30178326474623,6.80529308319092,-0.00840331241488457,4.30178308486938,210.174995422363,519.48681640625,71.387,12.0,0.166666666666667,0.0,0.90824830532074,14.0050954818726,3.0,0.365148365497589,4.168,0.185395404696465,0.103802911937237,0.179206877946854 +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%29,0.0544331036508083,118.11,,11.9989995956421,0.0411126278340816,0.672999978065491,10.5155555555556,0.0515597760677338,0.0,0.0492051392793655,0.0,4.24489795918367,2.34319526627219,4.24489784240723,0.301262348890305,2.34319519996643,194.08199596405,382.982269287109,42.4868,10.0,0.133333333333333,0.0,1.12200844287872,16.0170707702637,5.0,0.365148365497589,1.4666,0.321975260972977,0.335358798503876,0.435857951641083 +InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0,52.04,0.0388473011553288,11.9935512542725,0.0606510154902935,-0.167999997735023,6.125,0.0277777779847383,0.0,0.0320750139653683,0.0,2.52,1.48760330578512,2.51999998092651,0.007046930026263,1.48760330677032,100.079998016357,275.081848144531,35.2668,6.0,0.0,0.0,0.471404522657394,14.0092792510986,2.0,0.0,0.851,0.0833333358168602,0.0639757141470909,0.16666667163372 +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%2C1-5H3,0.0,30.74,3.21900773048401,11.8500003814697,0.0351010300219059,4.98299980163574,22.2908093278464,0.0641500279307365,0.0,0.0320750139653683,1.0,10.518626734843,5.51770095793419,10.518627166748,0.00131367926951498,5.51770114898682,322.257991790771,588.305419921875,108.5327,12.0,0.333333333333333,2.0,1.86007499694824,15.9959268569946,2.0,0.0,3.2375,0.20412415266037,0.258716732263565,0.102062076330185 +InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.0,76.75,1.01190066337585,11.9963998794556,0.0480007752776146,0.92900002002716,10.0,0.0,1.0,0.0,1.0,4.7603305785124,4.48,4.76033067703247,-0.0836131647229195,4.48000001907349,134.073997497559,258.850708007812,37.6945,0.0,0.444444444444444,1.0,0.90824830532074,15.9982604980469,5.0,1.0,1.1186,0.0,0.253991484642029,0.0 +InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.039283711463213,30.21,,11.9939661026001,,1.057000041008,5.14285714285714,0.0226804614067078,0.0,0.00925925932824612,0.0,2.34375,1.18518518518519,2.34375,0.13036136329174,1.1851851940155,92.0529975891113,,24.0955,5.0,0.142857142857143,0.0,0.20412415266037,16.0007247924805,2.0,0.0,1.0921,0.102062076330185,0.203258097171783,0.102062076330185 +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%29,0.0,71.01,1.2157154083252,11.9962062835693,0.0410231575369835,-0.565999984741211,17.0526315789474,0.0277777779847383,0.0,0.0320644564926624,1.0,9.03125,5.87755102040816,9.03125,0.148728415369987,5.87755107879639,287.06099319458,442.120269775391,78.3026,6.0,0.421052631578947,5.0,1.10649311542511,34.9698524475098,3.0,0.0,-0.1265,0.0833333358168602,0.295597225427628,0.107038088142872 +InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0,17.07,0.993221521377563,11.8999996185303,0.0240851305425167,1.98199999332428,8.1,0.0360843911767006,0.0,0.122984565794468,0.0,2.56,2.28571428571429,2.55999994277954,0.0151210743933916,2.28571438789368,124.097996711731,305.713958740234,41.779,0.0,0.0,2.0,1.78445708751678,15.9949169158936,1.0,0.0,2.3218,0.0589255653321743,0.155949324369431,0.235702261328697 +InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,0.0,176.11,2.9657461643219,11.9989995956421,0.028481749817729,2.15599989891052,24.638671875,0.0629317909479141,2.0,0.171208724379539,0.0,9.0944,5.50676378772112,9.09440040588379,-0.113961592316628,5.50676393508911,432.34999370575,923.857360839844,106.4566,17.0,0.125,0.0,4.49929523468018,31.9735279083252,9.0,0.0,5.8558,0.168957859277725,0.317825496196747,0.491633713245392 +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%29,0.0729166641831398,80.26,1.3337299823761,11.9985370635986,0.0449371449649334,1.2849999666214,15.39,0.54183828830719,0.0,1.89923989772797,0.0,4.01388888888889,1.36979785969084,4.01388883590698,-0.171507894992828,1.36979782581329,384.812990188599,329.476196289062,68.704,0.0,0.1,0.0,3.01980042457581,34.9739608764648,4.0,0.0,0.5641,0.588782012462616,0.267359584569931,2.0444324016571 +InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.0,76.75,0.680380821228027,11.996319770813,0.0331656634807587,2.33899998664856,12.0,0.0,1.0,0.0,1.0,7.63888888888889,6.25,7.63888883590698,-0.0830141082406044,6.25,158.095996856689,352.129852294922,46.9985,0.0,0.636363636363636,5.0,0.5,15.9982614517212,5.0,1.0,2.0429,0.0,0.253991901874542,0.0 +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%29,0.0,133.03,0.980789124965668,11.996319770813,0.0422940589487553,-3.08800005912781,15.0,0.0,2.0,0.0,1.0,8.18685121107266,6.9757785467128,8.18685150146484,-0.0804552808403969,6.97577857971191,204.100996017456,341.302398681641,52.2264,0.0,0.5,3.0,1.04044008255005,15.9992923736572,7.0,1.41421353816986,-2.3458,0.0,0.295271992683411,0.0 +InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,0.0,32.67,1.01175475120544,,0.0289455521851778,1.06299996376038,11.484375,0.0439152084290981,1.0,0.100574560463428,0.0,4.10763888888889,1.96875,4.10763883590698,0.00809386279433966,1.96875,188.144995689392,443.642608642578,59.2462,6.0,0.0625,0.0,1.67619574069977,,3.0,1.0,3.4349,0.122617043554783,,0.297409504652023 +InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0,26.02,0.00693851942196488,11.8500003814697,0.0483482964336872,1.67700004577637,7.63888888888889,0.0518340393900871,0.0,0.0737416818737984,0.0,3.1640625,1.6,3.1640625,-0.000175877154106274,1.60000002384186,134.116996765137,346.363311767578,48.3604,11.0,0.0,0.0,0.622008442878723,14.0030794143677,1.0,0.0,2.422,0.151374712586403,0.123880438506603,0.282117545604706 +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,0.0628882050514221,76.26,4.36565060226712e-05,11.9884147644043,0.0399310328066349,2.58500003814697,12.0554016620499,0.104837149381638,1.0,0.120751820504665,0.0,4.93827160493827,2.29072315558802,4.93827152252197,0.150061786174774,2.29072308540344,222.138995170593,416.168304443359,61.716,15.0,0.105263157894737,0.0,1.10549890995026,15.9969272613525,3.0,0.577350258827209,3.0257,0.411054402589798,0.27791365981102,0.671273171901703 +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%2C1-5H3,0.0833333358168602,29.54,3.50814747810364,11.8999996185303,0.0235660206526518,4.80000019073486,35.3107638888889,0.399425983428955,0.0,0.893241763114929,1.0,15.48,7.84765625,15.4799995422363,0.133353546261787,7.84765625,585.339984893799,1275.22436523438,186.725,6.0,0.291666666666667,15.0,3.69371318817139,34.969856262207,3.0,0.0,10.4663,0.47696790099144,0.262490808963776,1.06582605838776 +InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,0.0,163.25,1.51257157325745,11.9962921142578,0.056425679475069,-3.41100001335144,18.0,0.0,2.0,0.0,1.0,8.99173553719008,5.68047337278106,8.99173545837402,-0.0366232059895992,5.68047332763672,250.101994514465,250.015655517578,58.58,0.0,0.470588235294118,1.0,1.25867366790771,16.0016536712646,10.0,1.41421353816986,-2.8439,0.0,0.236468508839607,0.0 +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%2C1-2H3,0.0294627826660872,46.15,1.8584668636322,11.8900003433228,0.0312488134950399,3.28099989891052,20.3136,0.0548540242016315,0.0,0.0733043998479843,0.0,12.3688888888889,7.42439737034332,12.3688888549805,0.398305952548981,7.42439746856689,308.203991889954,809.144348144531,92.762,6.0,0.52,11.0,0.666666686534882,15.9989385604858,5.0,0.0,3.7177,0.222222223877907,0.15946426987648,0.312285453081131 +InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.111803397536278,32.67,0.459589034318924,11.8999996185303,0.0266413781791925,0.46000000834465,5.14285714285714,0.0500000007450581,1.0,0.020412415266037,1.0,2.34375,1.18518518518519,2.34375,-0.0246056914329529,1.1851851940155,92.0569982528687,325.267242431641,24.3822,0.0,0.142857142857143,4.0,0.20412415266037,15.9949169158936,3.0,1.0,0.7015,0.102062076330185,0.097747191786766,0.102062076330185 +InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.0,41.9,0.585537910461426,11.9969358444214,0.0330044999718666,0.564999997615814,6.125,0.0456435456871986,1.0,0.020412415266037,1.0,3.11111111111111,1.8,3.11111116409302,0.0417371280491352,1.79999995231628,108.055997848511,290.378967285156,25.4672,0.0,0.125,4.0,0.20412415266037,15.9977855682373,4.0,1.0,0.6331,0.102062076330185,0.0981993824243546,0.0721687823534012 +InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.0,32.67,0.89955061674118,11.8999996185303,0.0260013211518526,4.59000015258789,13.0666666666667,0.0,1.0,0.0,1.0,9.2421875,6.9757785467128,9.2421875,-0.0211942940950394,6.97577857971191,188.144995689392,466.399749755859,61.3182,0.0,0.0666666666666667,12.0,0.20412415266037,15.9949188232422,3.0,1.0,3.8223,0.0,0.097393698990345,0.0 +InChI%3D1S%2FC13H12F2N6O%2Fc14-10-1-2-11%2812%2815%293-10%2913%2822%2C4-20-8-16-6-18-20%295-21-9-17-7-19-21%2Fh1-3%2C6-9%2C22H%2C4-5H2,0.0,81.65,1.04505252838135,11.9974756240845,0.0154005419462919,4.00699996948242,16.84375,0.0,1.0,0.0,1.0,7.26643598615917,4.11032990805841,7.43801641464233,0.00148752145469189,12.25,294.179993629456,471.264282226562,70.2988,16.0,0.208333333333333,6.0,3.32544445991516,19.0038166046143,7.0,1.0,0.735799999999999,0.0,0.410350888967514,0.0 +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%29,0.0340206921100616,127.43,,11.9989995956421,0.0511392243206501,2.30399990081787,12.0714285714286,0.0348563715815544,1.0,0.0299908090382814,0.0,5.77777777777778,4.38781163434903,5.77777767181396,0.24694661796093,4.3878116607666,192.089996337891,411.273712158203,48.6152,5.0,0.285714285714286,0.0,1.11237239837646,16.0169982910156,5.0,0.365148365497589,1.1273,0.151374712586403,0.278227478265762,0.243120849132538 +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%2C1-2H3,0.0,52.98,1.38647937774658,11.9989995956421,0.0297937579452991,1.36800003051758,14.409972299169,0.0654083490371704,1.0,0.114277958869934,2.0,6.43786982248521,3.32179930795848,6.43787002563477,0.0449223928153515,3.32179927825928,230.161994934082,439.200347900391,64.4639,6.0,0.157894736842105,2.0,1.145756483078,16.0168743133545,5.0,1.0,1.7786,0.157617628574371,0.23428700864315,0.241395398974419 +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%29,0.0,162.81,1.03647553920746,11.8900003433228,0.0266701802611351,3.35999989509583,18.3402646502836,0.0,0.0,0.0,0.0,8.203125,5.55149744338934,11.1111106872559,-0.310027956962585,9.67901229858398,296.157994270325,500.948913574219,77.1466,11.0,0.173913043478261,9.0,0.926776707172394,30.973762512207,8.0,0.0,2.7788,0.0,0.453915268182755,0.0 +InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.0,52.04,0.0095461243763566,11.9985237121582,0.0397206619381905,1.55599999427795,12.4567474048443,0.0481125228106976,0.0,0.106388509273529,0.0,5.10416666666667,2.83111111111111,5.10416650772095,0.0187403708696365,2.83111119270325,243.05199432373,433.977935791016,70.7228,12.0,0.0588235294117647,0.0,1.27614235877991,34.970157623291,2.0,0.0,3.8248,0.136082768440247,0.136612713336945,0.350732952356339 +InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,0.0,45.82,0.0923402160406113,11.9989995956421,0.0244629736989737,3.21700000762939,8.1,0.0277777779847383,0.0,0.0402003787457943,0.0,3.40828402366864,2.28571428571429,3.40828394889832,-0.0142387691885233,2.28571438789368,130.081996917725,389.209075927734,40.001,6.0,0.1,0.0,0.788675129413605,16.0168704986572,0.0,0.0,2.4264,0.0833333358168602,0.175347775220871,0.131445854902267 +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%2918,0.941946685314178,0.0,1.77192211151123,11.9985313415527,0.00365295610390604,6.35799980163574,14.3520710059172,4.06130933761597,0.0,13.5892601013184,0.0,2.33333333333333,0.478710002519526,2.33333325386047,-0.694082379341125,0.478709995746613,545.545986175537,494.913940429688,97.546,0.0,0.0,0.0,5.0,34.9799118041992,0.0,0.0,6.223,3.5625,0.228884190320969,11.3125 +InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,0.0,75.02,1.03013515472412,11.988395690918,0.0372889302670956,0.381000012159348,13.4320987654321,0.0414556711912155,0.0,0.0965318158268929,1.0,5.32544378698225,2.56,5.32544374465942,-0.407505929470062,2.55999994277954,220.142994880676,337.94091796875,61.431,11.0,0.111111111111111,2.0,1.3893735408783,15.9969272613525,5.0,0.5,0.0883,0.113402299582958,0.27084031701088,0.314383894205093 +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%29,0.113077633082867,138.14,,11.9989995956421,,0.989000022411346,11.484375,0.111281804740429,0.0,0.119003258645535,0.0,4.88842975206612,2.57142857142857,4.88842964172363,0.155019819736481,2.57142853736877,220.168997764587,,56.4481,10.0,0.1875,0.0,1.03745746612549,31.9720726013184,5.0,0.338061690330505,2.1201,0.287457466125488,0.277917504310608,0.499262422323227 +InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,26.3,0.210810273885727,11.789999961853,0.0377846173942089,0.955999970436096,7.0,0.0,0.0,0.0,0.0,4.16666666666667,3.84,4.16666650772095,-0.0217447988688946,3.83999991416931,92.0529975891113,245.697937011719,26.83,0.0,0.5,1.0,0.288675129413605,15.9959173202515,2.0,0.0,0.7355,0.0,0.285360097885132,0.0 +InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.0,4.44,0.875451147556305,11.9985771179199,0.0286842081695795,1.59300005435944,8.0,0.0,0.0,0.0,1.0,5.14285714285714,5.0,5.14285707473755,0.141528129577637,5.0,144.96799659729,429.329681396484,40.1947,0.0,0.571428571428571,4.0,0.288675129413605,34.9701538085938,0.0,0.0,-0.0213,0.0,0.105477936565876,0.0 +InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.0,73.13,0.646276533603668,11.9989995956421,0.0671634078025818,-1.692999958992,9.0,0.0,1.0,0.0,1.0,6.125,4.5,6.125,0.0912355184555054,4.5,124.054997444153,235.665115356445,31.5396,0.0,0.625,4.0,0.20412415266037,16.0169315338135,5.0,1.0,-1.0456,0.0,0.17384572327137,0.0 +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%29,0.0,301.45,3.14962458610535,11.9961042404175,0.0344424545764923,1.73099994659424,50.0,0.0,0.0,0.0,0.0,27.5625,24.1229672532858,27.5625,0.176066890358925,24.1229667663574,662.365983009338,728.848327636719,170.6585,0.0,0.63265306122449,14.0,4.36735963821411,16.0093593597412,15.0,0.0,-3.49139999999999,0.0,0.283436745405197,0.0 +InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.0,73.13,0.82126659154892,11.9989995956421,0.0482224375009537,-1.04100000858307,11.0,0.0,1.0,0.0,1.0,6.69421487603306,5.28925619834711,6.69421482086182,0.0156038934364915,5.28925609588623,148.076996803284,299.289733886719,40.6576,0.0,0.6,3.0,0.492799282073975,16.0169315338135,5.0,1.0,-0.491,0.0,0.17403319478035,0.0 +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%2C1-3H3,0.0721687823534012,43.37,1.62883746623993,11.8999996185303,0.0308657139539719,3.77500009536743,17.4156378600823,0.327493518590927,0.0,0.699958086013794,0.0,6.02055164954029,2.64412070759625,6.02055168151855,0.00770367262884974,2.64412069320679,300.2279920578,526.335510253906,92.264,0.0,0.0740740740740741,8.0,2.71815133094788,15.9969301223755,3.0,0.0,4.45,0.428855359554291,0.258329272270203,0.957115232944489 +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,0.0,18.46,,11.9985237121582,,4.15999984741211,13.005,0.0520833320915699,0.0,0.152568072080612,0.0,4.83555555555556,2.4,4.83555555343628,-0.067031167447567,2.40000009536743,317.94199180603,,73.072,12.0,0.0,0.0,1.60947573184967,34.9720077514648,2.0,0.0,6.1982,0.16666667163372,0.168600007891655,0.536491930484772 +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%2C17H2,0.0,60.16,0.142907023429871,11.9988346099854,0.0327612943947315,1.80400002002716,13.9591836734694,0.0614449754357338,0.0,0.17352993786335,0.0,5.080078125,2.08601177003169,5.080078125,-0.0514332093298435,2.08601188659668,373.966993331909,460.073425292969,79.5614,12.0,0.0,0.0,1.54314255714417,78.91943359375,3.0,0.0,3.5692,0.16573129594326,0.197130918502808,0.453905135393143 +InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,84.81,5.37415401069552e-09,11.9985370635986,0.0650400593876839,-0.27700001001358,6.125,0.0166666675359011,0.0,0.0298142395913601,0.0,2.52,1.8,2.51999998092651,-0.108617559075356,1.79999995231628,124.123999595642,209.230728149414,30.9488,6.0,0.0,0.0,0.577350258827209,31.972677230835,4.0,0.0,0.4709,0.0833333358168602,0.22392526268959,0.16666667163372 +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%29,0.0,155.41,1.47523522377014,11.9962682723999,0.0594947524368763,-1.57200002670288,18.05,0.0261891391128302,2.0,0.0653670728206635,1.0,8.44444444444444,4.49632653061224,8.44444465637207,0.164539396762848,4.4963264465332,297.565993309021,333.381561279297,67.052,0.0,0.3,3.0,1.32572078704834,34.9688529968262,10.0,1.41421353816986,-2.0775,0.0453609228134155,0.236936092376709,0.200232788920403 +InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,17.07,0.104618564248085,11.9886989593506,0.0439439825713634,1.5110000371933,7.0,0.0,0.0,0.0,0.0,6.0,6.0,6.0,-0.0030517578125,6.0,88.0649976730347,327.736358642578,30.018,0.0,0.333333333333333,0.0,0.0,16.0059242248535,1.0,0.0,1.3176,0.0,0.22660993039608,0.0 +InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.0,56.46,0.578554928302765,11.9989995956421,0.0289584454149008,-0.0560000017285347,7.0,0.0,1.0,0.0,1.0,4.16666666666667,2.66666666666667,4.16666650772095,-0.0777772441506386,2.66666674613953,94.0529985427856,200.114807128906,23.788,0.0,0.333333333333333,1.0,0.20412415266037,16.0168170928955,4.0,1.0,0.47078,0.0,0.232184827327728,0.0 +InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.0,32.67,0.690733969211578,11.9989995956421,0.0237661246210337,0.148000001907349,6.0,0.0,1.0,0.0,1.0,3.2,3.0,3.20000004768372,-0.0252580642700195,3.0,80.0459985733032,288.270172119141,24.099,0.0,0.4,1.0,0.288675129413605,16.0168151855469,3.0,1.0,0.6195,0.0,0.173511236906052,0.0 +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%29,0.231455028057098,49.36,0.982467472553253,11.9885129928589,0.0414521731436253,2.25799989700317,14.409972299169,0.363080412149429,0.0,0.332137167453766,0.0,4.83555555555556,2.96296296296296,4.83555555343628,0.15294186770916,3.32179927825928,275.045992851257,517.322570800781,68.6375,6.0,0.210526315789474,1.0,2.87827062606812,34.9698524475098,3.0,0.0,2.2551,0.534517824649811,0.361884593963623,0.611966192722321 +InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,0.0255155190825462,39.16,0.00592213636264205,11.8500003814697,0.0460417680442333,1.21399998664856,9.2421875,0.110759600996971,0.0,0.144879311323166,0.0,3.53875236294896,1.546875,3.53875231742859,-0.0224783755838871,1.546875,174.13799571991,376.611907958984,58.1324,15.0,0.0,0.0,0.894173979759216,15.9949178695679,2.0,0.0,3.1682,0.37359693646431,0.135666489601135,0.648104131221771 +InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.0,49.06,0.269899636507034,11.9989995956421,0.024427680298686,0.0769999995827675,6.0,0.0,0.0,0.0,1.0,2.22222222222222,3.0,2.22222232818604,-0.0542560070753098,3.0,84.0339984893799,273.42138671875,22.849,0.0,0.2,0.0,0.666666686534882,16.0168704986572,1.0,0.0,0.2629,0.0,0.2341438382864,0.0 +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%2C1-4H3,0.0,63.97,1.59195244312286,11.9985160827637,0.0369315817952156,2.3840000629425,19.047619047619,0.0277777779847383,0.0,0.0252291187644005,0.0,9.20918367346939,7.705112960761,9.20918369293213,0.0938657894730568,7.70511293411255,311.680994033813,631.25732421875,86.1335,6.0,0.428571428571429,3.0,2.29183745384216,34.9693794250488,4.0,0.0,4.4678,0.0833333358168602,0.305258810520172,0.100592233240604 +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%2C1-3H3,0.0,26.56,2.24575328826904,11.9883184432983,0.039161179214716,0.94599997997284,16.3718820861678,0.0569202154874802,0.0,0.0284601077437401,1.0,7.85204081632653,4.49632653061224,7.85204076766968,0.245501697063446,4.4963264465332,248.199994087219,518.588134765625,82.8967,12.0,0.285714285714286,2.0,1.3896895647049,15.9949197769165,2.0,0.16666667163372,1.5062,0.20412415266037,0.132808655500412,0.102062076330185 +InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.0,82.33,0.861954987049103,11.9886980056763,0.0370120257139206,-0.623000025749207,12.0,0.0,2.0,0.0,1.0,6.50887573964497,5.32544378698225,6.50887584686279,-0.0458924546837807,5.32544374465942,162.083996772766,283.298950195312,43.7868,0.0,0.454545454545455,2.0,0.810617208480835,16.0061435699463,6.0,1.41421353816986,0.4927,0.0,0.236933574080467,0.0 +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%2B1,0.0304290316998959,95.27,1.19040632247925,11.8500003814697,0.0574995838105679,0.681999981403351,13.4320987654321,0.0887164399027824,0.0,0.0786565616726875,1.0,6.25,3.72889417360285,6.25,-0.00092504604253918,3.72889423370361,222.138995170593,310.464050292969,60.1683,11.0,0.222222222222222,2.0,1.15082406997681,15.9969272613525,6.0,1.0,1.5889,0.334369868040085,0.194254517555237,0.334931492805481 +InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,0.0,9.86016296996603e-17,11.998706817627,0.0294340029358864,1.98599994182587,4.0,0.0,0.0,0.0,0.0,3.0,4.0,3.0,0.0043382914736867,4.0,94.9279975891113,323.579528808594,19.482,0.0,0.0,0.0,0.0,34.9701538085938,0.0,0.0,1.3824,0.0,0.128251567482948,0.0 +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%2B1,0.0,137.41,2.45280766487122,11.9989995956421,0.0414487607777119,2.68099999427795,38.2360630526721,0.143186122179031,0.0,0.163336232304573,1.0,17.4798273597298,10.5217391304348,17.4798278808594,0.0136310057714581,10.5217390060425,632.548988342285,1017.04296875,182.3212,24.0,0.215686274509804,4.0,4.70675182342529,31.9735298156738,7.0,0.0,8.2844,0.435395419597626,0.315372914075851,0.452560126781464 +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%29,0.0,238.2,3.0171205997467,11.9989995956421,0.0470031797885895,-1.82099997997284,28.0193905817175,0.0907095670700073,1.0,0.17900425195694,0.0,10.285,6.02770083102493,10.2849998474121,-0.154966369271278,6.02770090103149,524.424993515015,586.128356933594,119.2899,17.0,0.131578947368421,0.0,5.54823064804077,31.9743843078613,12.0,0.0,4.1754,0.252291202545166,0.31914010643959,0.527537286281586 +InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,51.38,1.08157813549042,11.9985513687134,0.0398747213184834,0.834999978542328,12.0714285714286,0.0433229357004166,0.0,0.0699819251894951,1.0,5.77777777777778,3.27272727272727,5.77777767181396,-0.114247798919678,3.27272725105286,245.968996047974,409.435241699219,56.9714,0.0,0.357142857142857,7.0,0.946923434734344,34.970157623291,4.0,0.5,1.8219,0.0721687823534012,0.328908264636993,0.174230858683586 +InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.0294627826660872,18.46,0.56286609172821,11.8500003814697,0.0498832836747169,2.47099995613098,8.59171597633136,0.0580769516527653,0.0,0.0647992268204689,0.0,3.80622837370242,1.8595041322314,3.80622839927673,0.0111519182100892,1.85950410366058,152.107995986938,385.074554443359,46.466,6.0,0.153846153846154,2.0,0.537457466125488,15.9959192276001,2.0,0.0,2.1438,0.234708055853844,0.206222757697105,0.310301214456558 +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%2C3-6H2,0.0,115.1,0.57002317905426,11.9989995956421,0.06575046479702,-0.857999980449677,15.39,0.0,1.0,0.0,1.0,7.1358024691358,3.98615916955017,4.83950614929199,-0.0194794684648514,3.55555558204651,256.132994651794,201.80290222168,61.4452,5.0,0.25,2.0,0.5,16.0169315338135,6.0,1.0,0.6506,0.0,0.233517661690712,0.0 +InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0,26.02,0.100783206522465,11.9935121536255,0.0422722026705742,0.716000020503998,6.125,0.0277777779847383,0.0,0.0438152849674225,0.0,2.52,1.48760330578512,2.51999998092651,-0.00265463534742594,1.48760330677032,98.0839977264404,292.395690917969,35.5914,6.0,0.0,0.0,0.471404522657394,14.0090999603271,1.0,0.0,1.5772,0.0833333358168602,0.0497513934969902,0.16666667163372 +InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.0912870913743973,52.9,0.626950204372406,11.8999996185303,0.0417916476726532,-0.569999992847443,6.125,0.0816496610641479,1.0,0.0349240861833096,1.0,2.52,1.48760330578512,2.51999998092651,-0.0157069284468889,1.48760330677032,108.055997848511,266.733947753906,25.772,0.0,0.125,3.0,0.492799282073975,15.9959182739258,4.0,1.0,-0.3277,0.201184466481209,0.160603642463684,0.16666667163372 +InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.0,93.36,0.948954224586487,11.9989995956421,0.0494470410048962,-1.90499997138977,12.0,0.0,1.0,0.0,1.0,6.50887573964497,6.25,6.50887584686279,0.0700886100530624,6.25,164.075996398926,260.245849609375,42.1414,0.0,0.545454545454545,3.0,0.901047587394714,16.0169982910156,6.0,1.0,-1.2962,0.0,0.17390438914299,0.0 +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%29,0.0441941730678082,32.59,0.520842969417572,11.8500003814697,0.0407920219004154,2.59800004959106,12.0554016620499,0.153896108269691,1.0,0.218667790293694,0.0,4.93827160493827,2.41975308641975,4.93827152252197,0.00584734976291656,2.419753074646,210.170994758606,444.389251708984,70.0818,12.0,0.0526315789473684,1.0,1.21787130832672,15.9949188232422,2.0,0.0,3.8657,0.37359693646431,0.137473955750465,0.628175258636475 +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%2C1H3,0.0,52.6,1.74015581607819,11.8500003814697,0.0351836234331131,3.38800001144409,19.3263888888889,0.0598527938127518,0.0,0.050458237528801,0.0,10.78,6.42804967129291,10.7799997329712,-0.0427294597029686,6.42804956436157,292.204992294312,586.199768066406,87.194,12.0,0.375,4.0,0.947694182395935,15.9979333877563,4.0,0.0,4.0005,0.185395404696465,0.295319974422455,0.168393835425377 +InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,0.0,0.4426249563694,11.8500003814697,0.0316998735070229,2.93799996376038,6.125,0.0320750139653683,,0.0226804614067078,,3.11111111111111,1.8,3.11111116409302,-4.63812102680095e-05,1.79999995231628,96.0879974365234,333.645782470703,35.82,6.0,0.125,1.0,0.20412415266037,12.1500825881958,0.0,0.0,2.249,0.102062076330185,0.0900528952479362,0.0721687823534012 +InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,0.0,29.43,0.098200112581253,11.9989995956421,0.0282225497066975,1.07299995422363,7.11111111111111,0.0277777779847383,1.0,0.0402003787457943,0.0,3.2396694214876,1.70414201183432,3.23966932296753,-0.00345851643942297,1.70414197444916,114.082997322083,305.341461181641,36.634,6.0,0.111111111111111,0.0,0.402368932962418,16.0168170928955,2.0,0.0,2.3929,0.0833333358168602,0.130331009626389,0.142258897423744 +InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,0.0,0.0535461343824863,11.789999961853,0.0326462909579277,1.9559999704361,4.0,0.0,0.0,0.0,0.0,3.0,4.0,3.0,0.0,4.0,48.0439987182617,305.127868652344,20.394,0.0,0.333333333333333,0.0,0.0,12.2100191116333,0.0,0.0,1.3584,0.0,0.12646709382534,0.0 +InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,0.0721687823534012,43.37,1.7546546459198,11.988395690918,0.0326336435973644,3.98399996757507,18.3673469387755,0.368305385112762,0.0,0.773914039134979,0.0,6.55785123966942,2.74934911242604,6.55785131454468,-0.00518210418522358,2.74934911727905,312.238991737366,528.461120605469,95.423,0.0,0.0714285714285714,8.0,2.56876659393311,16.0061473846436,3.0,0.0,4.0633,0.438638031482697,0.333123087882996,1.03485023975372 +InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.0,35.25,1.03748369216919,11.8500003814697,0.0433186143636703,1.82599997520447,11.484375,0.0555555559694767,0.0,0.0702150091528893,0.0,5.36507936507936,3.5,5.36507940292358,-0.0063239554874599,3.5,209.5909948349,446.854278564453,62.3804,12.0,0.125,0.0,0.98559856414795,34.9688529968262,2.0,0.0,3.7145,0.16666667163372,0.118355363607407,0.284517794847488 +InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,0.0,0.578799843788147,11.998706817627,0.0297325942665339,2.81800007820129,7.0,0.0,0.0,0.0,0.0,1.85185185185185,2.66666666666667,1.85185182094574,0.126409858465195,2.66666674613953,151.921995162964,267.288970947266,21.549,0.0,0.166666666666667,0.0,1.65470051765442,34.9701538085938,0.0,0.0,2.3524,0.0,0.429661273956299,0.0 +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%29,0.0441941730678082,29.1,0.702977478504181,11.9974021911621,0.0407183766365051,2.99499988555908,14.9173553719008,0.153896108269691,0.0,0.219937637448311,0.0,5.65289256198347,3.12244897959184,5.65289258956909,0.215412691235542,3.12244892120361,267.164992332458,495.453186035156,69.3687,12.0,0.136363636363636,1.0,2.37977266311646,19.001256942749,2.0,0.0,3.7586,0.37359693646431,0.484786361455917,0.628175258636475 +InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,45.82,0.223235890269279,11.9999990463257,0.0267611555755138,0.34799998998642,4.0,0.0,0.0,0.0,0.0,1.33333333333333,0.0,1.33333337306976,0.0,,58.015998840332,206.345825195312,15.086,0.0,0.0,0.0,0.577350258827209,16.0168685913086,0.0,0.0,0.4161,0.0,0.166402727365494,0.0 +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%2C1-3H3,0.0793816149234772,96.59,4.74612760543823,11.996150970459,0.0522484332323074,2.13199996948242,19.93359375,0.160224080085754,0.0,0.251238137483597,0.0,7.6018325697626,2.92590027700831,7.60183238983154,-0.32501631975174,2.92590022087097,368.211990356445,650.450561523438,98.6928,16.0,0.09375,0.0,1.97248339653015,16.0025634765625,8.0,0.0,3.0236,0.499485075473785,0.203467860817909,1.02427113056183 +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%2C7H2,0.0,45.56,1.22837400436401,11.9884376525879,0.0320383310317993,0.523000001907349,10.5155555555556,0.0893949195742607,1.0,0.0754867568612099,1.0,5.18559556786704,2.5344,5.18559551239014,-0.0514110624790192,2.53439998626709,178.129996299744,421.545562744141,51.1102,6.0,0.133333333333333,4.0,0.469416111707687,15.9949188232422,4.0,1.0,2.2279,0.185395404696465,0.0949622839689255,0.165963649749756 +InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,0.0,92.07,0.00558033771812916,11.8500003814697,0.0512455850839615,1.11899995803833,9.09090909090909,0.0240562614053488,0.0,0.0354054644703865,0.0,3.6,2.21453287197232,3.59999990463257,-0.0120617337524891,2.21453285217285,148.076996803284,340.515838623047,41.3412,6.0,0.0909090909090909,0.0,0.971404492855072,15.996922492981,2.0,0.0,1.4058,0.0680413842201233,0.260217815637589,0.175366476178169 +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%29,0.0,149.03,1.7552809715271,11.9883060455322,0.0562010183930397,0.386000007390976,22.68,0.0766792371869087,1.0,0.0830052196979523,0.0,10.3469387755102,6.49750096116878,10.3469390869141,-0.258172333240509,6.49750089645386,384.287993431091,462.120513916016,100.5129,12.0,0.2,0.0,2.51230525970459,31.9720726013184,9.0,0.0,1.5463,0.253436774015427,0.294418752193451,0.32819864153862 +InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0,27.96,0.219117417931557,11.8500003814697,0.0340815372765064,0.5,9.09090909090909,0.0320750139653683,2.0,0.0143443830311298,1.0,4.79289940828402,3.78698224852071,4.79289960861206,-0.0525638051331043,3.78698229789734,138.108997344971,426.927673339844,44.645,6.0,0.181818181818182,0.0,0.61237245798111,14.0050859451294,3.0,1.41421353816986,2.2469,0.102062076330185,0.103595890104771,0.0721687823534012 +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,0.0,131.36,,11.9884796142578,,0.0280000008642673,16.84375,0.0618999414145947,0.0,0.11434417963028,0.0,6.48148148148148,3.16534777176177,6.48148155212402,-0.146527543663979,3.16534781455994,292.157992362976,,76.244,17.0,0.0416666666666667,0.0,1.96120929718018,16.0068874359131,7.0,0.0,1.988,0.168957859277725,0.256984502077103,0.533011436462402 +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%2920,0.941946685314178,17.07,1.66711366176605,11.9985313415527,0.0128073124215007,3.7260000705719,13.44,3.82886695861816,0.0,11.9094018936157,0.0,2.22222222222222,0.45,2.22222232818604,-0.709297060966492,0.449999988079071,490.638987541199,470.344207763672,88.116,0.0,0.0,0.0,4.49102544784546,34.9779205322266,1.0,0.0,4.6182,3.57286286354065,0.227750346064568,10.947527885437 +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%2C1H3,0.0,87.28,0.295293778181076,,0.0305842217057943,6.9210000038147,17.8112,0.0726673752069473,1.0,0.118647456169128,0.0,7.92,4.15879017013232,7.92000007629395,-0.0303812120109797,4.15879011154175,294.204993247986,514.002380371094,90.6437,12.0,0.12,0.0,1.59929239749908,,3.0,0.577350258827209,3.8385,0.206930264830589,,0.435882389545441 +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%29,0.0,49.36,1.11678957939148,11.9961862564087,0.0406854413449764,2.58999991416931,16.0555555555556,0.0240562614053488,0.0,0.0579334497451782,0.0,6.9632,5.26748971193416,6.96320009231567,0.010251346975565,5.26748991012573,228.161993980408,462.134063720703,70.1195,6.0,0.333333333333333,3.0,2.03019595146179,15.9987077713013,3.0,0.0,2.2385,0.0680413842201233,0.284284740686417,0.184195280075073 +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%2C15H2,0.0,60.16,0.149883106350899,11.8500003814697,0.0424547903239727,0.298000007867813,12.0554016620499,0.0674590393900871,0.0,0.114565081894398,0.0,4.59183673469388,1.96,4.59183692932129,0.00671388627961278,1.96000003814697,214.158994674683,376.082946777344,64.1614,12.0,0.0,0.0,1.21790635585785,15.9959230422974,3.0,0.0,2.0442,0.188411757349968,0.195505529642105,0.421664476394653 +InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0,0.0,0.227910950779915,11.8500003814697,0.027949308976531,3.25799989700317,7.11111111111111,0.0240562614053488,,0.0721687823534012,,2.72222222222222,1.70414201183432,2.72222232818604,-0.00050750479567796,1.70414197444916,108.098997116089,335.285125732422,40.653,6.0,0.0,0.0,0.760079681873322,12.1500968933105,0.0,0.0,2.6118,0.0680413842201233,0.0986799597740173,0.20412415266037 +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%29,0.0,85.49,1.2831289768219,11.9985628128052,0.0372983366250992,0.168999999761581,13.0,0.0,2.0,0.0,1.0,7.40816326530612,6.12244897959184,7.40816307067871,-0.0110470522195101,6.12244892120361,197.536995887756,301.627044677734,49.8326,0.0,0.5,3.0,0.810617208480835,34.9693794250488,6.0,1.41421353816986,0.5034,0.0,0.236433953046799,0.0 +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%2C5-6H2,0.0510310381650925,110.38,1.17681121826172,11.9961776733398,0.0722543895244598,0.753000020980835,15.5232,0.20584724843502,0.0,0.373236387968063,0.0,5.25,2.25921521997622,5.25,0.176053449511528,2.25921511650085,288.169992446899,256.508728027344,75.535,12.0,0.0,2.0,2.37328267097473,16.0007972717285,6.0,0.0,1.3205,0.410886287689209,0.13341398537159,1.04570031166077 +InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.395960748195648,11.9989070892334,0.0196399986743927,1.73599994182587,3.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,103.925998687744,221.862640380859,19.468,0.0,0.0,1.0,0.0,78.9185180664062,0.0,0.0,1.4012,0.0,0.0830138474702835,0.0 +InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,0.0,68.2,0.626948177814484,11.8999996185303,0.0437921099364758,1.3289999961853,15.0588235294118,0.102062076330185,0.0,0.0456435456871986,0.0,7.43801652892562,5.0176,2.34375,-0.00100534723605961,1.5,224.130994796753,259.636047363281,61.788,6.0,0.352941176470588,5.0,0.288675129413605,15.9949159622192,6.0,0.0,2.5858,0.102062076330185,0.0621933601796627,0.102062076330185 +InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0680413842201233,13.14,0.28740856051445,11.9969358444214,0.0432119369506836,0.757000029087067,3.2,0.0,0.0,0.0,0.0,1.44,0.64,1.44000005722046,0.0,0.639999985694885,64.0429983139038,245.597381591797,18.708,5.0,0.0,2.0,0.0,15.9974174499512,1.0,0.0,1.2796,0.0,0.0796170309185982,0.0 +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%29,0.0294627826660872,80.59,1.3678195476532,11.8500003814697,0.0425956025719643,1.74300003051758,13.9591836734694,0.0843168050050735,0.0,0.150603219866753,0.0,5.41311134235172,2.3801652892562,5.41311120986938,-0.372177600860596,2.38016533851624,250.144993782043,414.411407470703,65.022,11.0,0.0952380952380952,2.0,1.43403172492981,15.9989337921143,6.0,0.0,0.113599999999999,0.267583131790161,0.274925321340561,0.465643167495728 +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%29,0.0,90.38,0.681352257728577,11.994402885437,0.0512962974607944,1.38499999046326,12.4567474048443,0.0737416818737984,2.0,0.0778678804636002,0.0,6.07438016528926,3.76923076923077,6.07438039779663,-0.0144907310605049,3.76923084259033,202.155996322632,485.051177978516,61.6778,12.0,0.117647058823529,2.0,0.89516818523407,14.0094022750854,4.0,0.0,2.4918,0.170103460550308,0.112328507006168,0.256364077329636 +InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0559016987681389,63.19,0.276456505060196,11.9985771179199,0.040359053760767,0.122000001370907,4.16666666666667,0.0750000029802322,1.0,0.0,0.0,1.63265306122449,0.979591836734694,1.63265311717987,-0.00447946460917592,0.979591846466064,96.1140003204346,250.952117919922,23.9281,0.0,0.0,2.0,0.288675129413605,31.972677230835,3.0,0.0,-0.3602,0.144337564706802,0.174878552556038,0.0 +InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.0,96.98,0.872966587543488,11.9989995956421,0.0804210901260376,-0.5,10.0,0.0,1.0,0.0,1.0,5.76,4.48,5.76000022888184,-0.111065544188023,4.48000001907349,138.061997413635,213.940505981445,34.5593,0.0,0.555555555555556,3.0,0.5,16.0169315338135,6.0,1.0,-0.155,0.0,0.233444109559059,0.0 +InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,0.0,0.0,0.84108716249466,11.9985771179199,0.0168527290225029,4.05600023269653,10.0,0.0,0.0,0.0,0.0,4.0,3.11111111111111,4.0,0.000172497937455773,3.11111116409302,237.319993972778,398.754821777344,48.991,0.0,0.111111111111111,0.0,1.05156683921814,34.9729766845703,0.0,0.0,4.581,0.0,0.212491437792778,0.0 +InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0,92.07,0.13329990208149,11.9989995956421,0.0511014051735401,1.54799997806549,9.09090909090909,0.0240562614053488,,0.0354054644703865,,3.6,2.21453287197232,3.59999990463257,-0.0702929496765137,2.21453285217285,148.076996803284,285.321624755859,41.3412,6.0,0.0909090909090909,0.0,0.993793487548828,16.0169315338135,2.0,0.0,1.4058,0.0680413842201233,0.190449684858322,0.175366476178169 +InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.0,56.46,0.182765811681747,11.9989995956421,0.0355829559266567,-0.479000002145767,6.0,0.0,1.0,0.0,1.0,3.2,3.0,3.20000004768372,-0.091814711689949,3.0,82.0419988632202,166.812118530273,19.171,0.0,0.2,0.0,0.288675129413605,16.0168151855469,4.0,1.0,0.0806800000000001,0.0,0.231914266943932,0.0 +InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.0,54.4,0.968329966068268,11.9936571121216,0.0351126082241535,1.06099998950958,7.0,0.0,1.0,0.0,1.0,3.06122448979592,2.66666666666667,3.06122446060181,-0.0897039845585823,2.66666674613953,108.125,313.390197753906,36.032,0.0,0.166666666666667,0.0,0.569035589694977,31.9720706939697,3.0,0.5,0.4636,0.0,0.134554773569107,0.0 +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%29,0.102062076330185,135.33,1.29928171634674,11.9989995956421,0.0484900325536728,2.60400009155273,16.84375,0.150389090180397,1.0,0.188246607780457,0.0,7.71349862258953,3.92561983471074,7.71349859237671,0.042565830051899,3.92561984062195,304.245995521545,542.199523925781,85.7445,16.0,0.166666666666667,3.0,1.30274939537048,31.9720726013184,4.0,0.536342144012451,2.6158,0.274971663951874,0.209645688533783,0.528555750846863 +InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,54.57,1.90407705307007,11.8900003433228,0.0235626623034477,3.35999989509583,17.0,0.0,0.0,0.0,0.0,11.1111111111111,9.679012345679,11.1111106872559,-0.310027956962585,9.67901229858398,239.10199546814,704.228759765625,70.1865,0.0,0.75,9.0,0.926776707172394,30.973762512207,4.0,0.0,4.5446,0.0,0.453915268182755,0.0 +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%2C1H3,0.0,45.56,1.49744975566864,11.8500003814697,0.0361070483922958,1.53699994087219,16.84375,0.0741894543170929,1.0,0.0870464593172073,1.0,8.203125,4.30839002267574,8.203125,-0.0160179641097784,4.30839014053345,274.217993736267,580.254211425781,91.311,17.0,0.166666666666667,0.0,1.07590913772583,15.9949207305908,4.0,0.63245552778244,4.5228,0.234708055853844,0.103269316256046,0.358413755893707 +InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,0.0,0.485618025064468,11.998706817627,0.0349056795239449,2.40000009536743,6.0,0.0,0.0,0.0,0.0,1.63265306122449,5.33333333333333,1.63265311717987,0.0759299248456955,5.33333349227905,116.468996047974,246.666397094727,16.775,0.0,0.2,1.0,1.56066012382507,34.9693794250488,0.0,0.0,1.7875,0.0,0.407668083906174,0.0 +InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,45.82,5.27523695836862e-07,11.8500003814697,0.0315356403589249,2.89400005340576,7.11111111111111,0.0320750139653683,,0.0143443830311298,,3.2396694214876,2.0,3.23966932296753,-0.0120759401470423,2.0,118.070997238159,329.852386474609,35.264,6.0,0.111111111111111,0.0,0.5,15.9959182739258,0.0,0.0,2.118,0.102062076330185,0.248806267976761,0.0589255653321743 +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%2C1-3H3,0.0,77.3,1.06377172470093,11.8500003814697,0.0491941906511784,0.814999997615814,14.0625,0.0240562614053488,0.0,0.0354054644703865,0.0,5.55765595463138,5.26446280991736,5.55765581130981,0.0604919455945492,5.26446294784546,206.135994911194,323.889984130859,63.4108,6.0,0.25,1.0,2.54037928581238,15.9969253540039,3.0,0.0,0.4931,0.0680413842201233,0.182741731405258,0.175366476178169 +InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.125,113.7,0.534026443958282,11.9989995956421,0.0506347939372063,0.790000021457672,7.11111111111111,0.118401698768139,0.0,0.0735943987965584,0.0,2.72222222222222,1.70414201183432,2.72222232818604,-0.0702171847224236,1.70414197444916,142.118999481201,315.630828857422,33.3464,5.0,0.111111111111111,1.0,0.788675129413605,31.9720706939697,2.0,0.333333343267441,0.9871,0.185892507433891,0.179632470011711,0.20412415266037 +InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,41.9,0.573095798492432,11.8999996185303,0.035612590610981,-0.446000009775162,6.125,0.0456435456871986,1.0,0.020412415266037,1.0,3.11111111111111,1.8,3.11111116409302,0.0658413767814636,1.79999995231628,108.055997848511,285.720336914062,25.9672,0.0,0.125,4.0,0.20412415266037,15.9959182739258,4.0,1.0,-0.0621,0.102062076330185,0.154758095741272,0.0721687823534012 +InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0510310381650925,13.14,0.186137229204178,11.8500003814697,0.035451665520668,1.067999958992,5.76,0.0867033451795578,,0.0820131227374077,,2.31952662721893,0.996539792387543,2.31952667236328,0.00477154599502683,0.996539771556854,112.086997032166,366.625335693359,36.214,10.0,0.0,2.0,0.333333343267441,15.9949169158936,1.0,0.0,2.4328,0.25,0.115795120596886,0.294627815485001 +InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.0,32.67,0.465378612279892,11.9937324523926,0.056438323110342,-0.755999982357025,9.0,0.0,0.0,0.0,0.0,6.125,4.5,4.0,0.0695609524846077,4.0,116.078997612,285.799072265625,37.95,0.0,0.625,2.0,0.0,15.9949159622192,3.0,0.0,1.7898,0.0,0.0591981932520866,0.0 +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%2C1-4H3,0.0,6.48,2.12705254554749,11.9933195114136,0.0320114493370056,4.94899988174438,15.39,0.0555555559694767,0.0,0.0641289129853249,2.0,7.1358024691358,4.5,7.13580226898193,0.0100406864657998,4.5,232.200994491577,585.7060546875,84.344,12.0,0.2,1.0,1.40824830532074,14.0092868804932,2.0,0.0,3.4094,0.16666667163372,0.0487739816308022,0.214076176285744 +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%2C6H2,0.0912870913743973,58.13,1.28712046146393,11.9944458007812,0.0319348983466625,0.300999999046326,10.5155555555556,0.13458089530468,1.0,0.137203335762024,1.0,4.68,2.34319526627219,4.67999982833862,-0.0507097020745277,2.34319519996643,182.11799621582,435.538543701172,49.7922,6.0,0.133333333333333,4.0,0.75809121131897,15.995922088623,4.0,0.894427180290222,1.0762,0.234708055853844,0.087752528488636,0.359116762876511 +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%29,0.113077633082867,132.68,,11.9989995956421,,1.51699995994568,12.4567474048443,0.107108667492867,1.0,0.114507332444191,0.0,5.55765595463138,3.02972651605232,5.55765581130981,0.015651723369956,3.02972650527954,234.171997070312,,59.4188,10.0,0.176470588235294,0.0,1.03745746612549,31.9720726013184,5.0,0.338061690330505,3.0523,0.287457466125488,0.277933925390244,0.474854648113251 +InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.0,9.23,0.368333488702774,11.998706817627,0.038648247718811,0.426999986171722,4.0,0.0,0.0,0.0,0.0,3.0,4.0,3.0,-0.0217280369251966,4.0,75.4739980697632,210.427276611328,17.729,0.0,0.333333333333333,1.0,0.0,34.9693794250488,1.0,0.0,0.8291,0.0,0.183878690004349,0.0 +InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.0,66.81,0.668365597724915,11.9989995956421,0.0256362520158291,-0.981000006198883,11.0,0.0,1.0,0.0,1.0,5.625,6.4,5.625,0.0788701996207237,6.40000009536743,148.076996803284,292.823364257812,38.73,0.0,0.5,2.0,1.0206207036972,16.0169315338135,5.0,1.0,0.1478,0.0,0.174220487475395,0.0 +InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,40.13,0.505135118961334,11.998706817627,0.0521081425249577,0.570999979972839,6.0,0.0,0.0,0.0,0.0,2.22222222222222,3.0,2.22222232818604,0.100744463503361,3.0,126.925996780396,152.189483642578,21.1875,0.0,0.2,0.0,0.666666686534882,34.9701538085938,2.0,0.0,-0.46,0.0,0.304435521364212,0.0 +InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.0294627826660872,18.46,0.493244141340256,11.8500003814697,0.0422663278877735,2.64800000190735,8.59171597633136,0.0580769516527653,0.0,0.0647992268204689,0.0,3.80622837370242,1.8595041322314,3.80622839927673,0.00869257375597954,1.85950410366058,152.107995986938,392.678375244141,46.56,6.0,0.153846153846154,3.0,0.537457466125488,15.9959192276001,2.0,0.0,2.3678,0.234708055853844,0.206126391887665,0.310301214456558 +InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,61.27,0.191691190004349,11.9935121536255,0.0608456023037434,0.0719999969005585,8.1,0.0240562614053488,0.0,0.0375987067818642,0.0,3.40828402366864,1.99111111111111,3.40828394889832,0.0269944109022617,1.99111115932465,128.089997291565,320.871856689453,41.8188,6.0,0.1,0.0,0.6910440325737,15.9949178695679,3.0,0.0,0.8596,0.0680413842201233,0.0930308029055595,0.184195280075073 +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%2C16-17H2,0.0,52.04,1.20208752155304,11.9985208511353,0.0443307347595692,1.65600001811981,13.4320987654321,0.0481125228106976,0.0,0.116352938115597,0.0,5.76,3.48444444444444,5.76000022888184,0.0321035832166672,3.48444437980652,255.062994003296,476.159790039062,74.5348,12.0,0.111111111111111,1.0,1.35105729103088,34.970157623291,2.0,0.0,3.7486,0.136082768440247,0.136348307132721,0.368390560150146 +InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.0,76.75,0.768993437290192,11.9963998794556,0.0346117354929447,1.20099997520447,10.0,0.0,1.0,0.0,1.0,5.76,4.48,5.76000022888184,-0.083014041185379,4.48000001907349,134.073997497559,277.451629638672,37.7645,0.0,0.555555555555556,3.0,0.5,15.9982604980469,5.0,1.0,1.2627,0.0,0.25398251414299,0.0 +InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,0.0,35.25,0.158723950386047,11.8500003814697,0.0445498377084732,0.745000004768372,8.1,0.0240562614053488,0.0,0.0477660782635212,0.0,3.40828402366864,1.99111111111111,3.40828394889832,0.00743920495733619,1.99111115932465,126.093997001648,370.041320800781,42.1434,6.0,0.1,0.0,0.675528645515442,15.9949169158936,2.0,0.0,1.5858,0.0680413842201233,0.121193401515484,0.184195280075073 +InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,0.0,35.53,1.05497360229492,11.8500003814697,0.0257137361913919,2.39499998092651,14.0625,0.0277777779847383,0.0,0.0428372696042061,0.0,6.07438016528926,4.42361111111111,6.07438039779663,0.168839812278748,4.42361116409302,227.581994056702,598.225646972656,62.792,6.0,0.3125,1.0,1.74740028381348,34.9688529968262,3.0,0.0,3.0605,0.0833333358168602,0.293838292360306,0.142258897423744 +InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,32.67,0.88291472196579,11.9989995956421,0.0235267356038094,3.56299996376038,13.0,0.0,1.0,0.0,1.0,10.0833333333333,8.33333333333333,10.0833330154419,-0.0211942940950394,8.33333301544189,164.122996330261,455.310607910156,56.418,0.0,0.75,8.0,0.20412415266037,16.0168170928955,3.0,1.0,3.3502,0.0,0.173766374588013,0.0 +InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.0,52.04,0.015774417668581,11.8500003814697,0.0519517660140991,0.409000009298325,7.11111111111111,0.0240562614053488,0.0,0.0550550147891045,0.0,2.72222222222222,1.70414201183432,2.72222232818604,-0.00374627718701959,1.70414197444916,135.532997131348,316.246185302734,40.2768,6.0,0.0,0.0,0.760079681873322,34.9688529968262,2.0,0.0,1.5044,0.0680413842201233,0.160536900162697,0.20412415266037 +InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,0.0,40.46,0.0923058465123177,11.8500003814697,0.0519113466143608,1.47500002384186,7.11111111111111,0.0240562614053488,0.0,0.0455728359520435,0.0,2.72222222222222,1.70414201183432,2.72222232818604,0.0323517434298992,1.70414197444916,116.074996948242,206.639663696289,34.5086,6.0,0.0,0.0,0.760079681873322,15.9959182739258,2.0,0.0,1.4062,0.0680413842201233,0.200962215662003,0.20412415266037 +InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.0,69.67,,11.9966878890991,,-0.741999983787537,6.0,0.0,0.0,0.0,0.0,3.2,3.0,3.20000004768372,-0.193221598863602,3.0,102.992999076843,,21.6245,0.0,0.4,0.0,0.288675129413605,30.973762512207,3.0,0.0,0.9366,0.0,0.425083577632904,0.0 +InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,0.0279508493840694,57.46,0.347699671983719,11.8500003814697,0.0479791983962059,2.82200002670288,12.0554016620499,0.121272623538971,0.0,0.122438780963421,1.0,4.93827160493827,2.29072315558802,4.93827152252197,-0.0433683693408966,2.29072308540344,212.17099571228,371.238647460938,66.3554,16.0,0.0526315789473684,0.0,1.06423509120941,14.0061006546021,3.0,0.81649661064148,2.0479,0.438349395990372,0.157773166894913,0.597037613391876 +InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.0,52.9,0.640678346157074,11.9989995956421,0.0446624085307121,-0.368999987840652,9.0,0.0,1.0,0.0,1.0,6.125,4.5,6.125,0.0263093709945679,4.5,120.066997528076,289.431488037109,34.6508,0.0,0.625,3.0,0.20412415266037,16.0168704986572,4.0,1.0,0.1481,0.0,0.173993423581123,0.0 +InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,12.53,0.333488494157791,11.9970207214355,0.0363871417939663,0.270000010728836,2.25,0.0,0.0,0.0,0.0,0.48,0.16,0.479999989271164,0.0,0.444444447755814,52.0319986343384,186.350967407227,15.414,0.0,0.0,1.0,0.288675129413605,15.9974164962769,1.0,0.0,0.4051,0.0,0.0949969589710236,0.0 +InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.0,103.57,1.52106511592865,11.9989995956421,0.0435290448367596,-2.04999995231628,12.0,0.0,1.0,0.0,0.0,6.50887573964497,6.25,6.50887584686279,0.0928576365113258,6.25,164.075996398926,442.489105224609,42.283,0.0,0.545454545454545,2.0,0.879652798175812,16.0169982910156,5.0,0.0,-2.4155,0.0,0.214266538619995,0.0 +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%2C1H3,0.0,65.79,1.02272188663483,11.9989995956421,0.0381892435252666,-0.563000023365021,13.0666666666667,0.0248451996594667,1.0,0.0143443830311298,1.0,7.30246913580247,5.04,7.30246925354004,-0.0698045045137405,5.03999996185303,194.128995895386,437.878265380859,56.8558,6.0,0.4,3.0,0.6910440325737,16.0168743133545,5.0,0.755928933620453,1.5084,0.102062076330185,0.173620998859406,0.0589255653321743 +InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,66.24,7.12661574198137e-09,11.9886379241943,0.0846425294876099,-0.90200001001358,6.125,0.0166666675359011,0.0,0.01490711979568,0.0,2.52,1.8,2.51999998092651,-0.158524662256241,1.79999995231628,108.055997848511,120.973403930664,25.3616,6.0,0.0,0.0,0.577350258827209,15.9959182739258,4.0,0.0,-0.1122,0.0833333358168602,0.312512814998627,0.16666667163372 +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%29,0.0748455226421356,107.15,0.503284275531769,11.9962682723999,0.043050155043602,2.05599999427795,13.4320987654321,0.112196035683155,2.0,0.0852115377783775,1.0,5.76,3.48444444444444,5.76000022888184,0.213913664221764,3.48444437980652,228.122995376587,383.190185546875,56.3272,5.0,0.166666666666667,1.0,1.39516818523407,15.9992933273315,5.0,1.33748066425323,1.0365,0.411866188049316,0.278264135122299,0.523541152477264 +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%2C1H3,0.0,13.67,1.97889578342438,11.8500003814697,0.0360332168638706,3.43700003623962,17.3553719008264,0.0641500279307365,0.0,0.0357750318944454,1.0,9.9039780521262,6.328125,9.90397834777832,0.203186631202698,6.328125,281.656992912292,546.049499511719,90.2287,12.0,0.363636363636364,4.0,0.810617208480835,34.9688529968262,1.0,0.0,2.7778,0.20412415266037,0.0910941958427429,0.144337564706802 +InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,24.72,0.00716269668191671,11.8500003814697,0.0400858521461487,2.79999995231628,10.5155555555556,0.0641500279307365,2.0,0.0286887660622597,0.0,5.77777777777778,3.59183673469388,5.77777767181396,-0.00281815812923014,3.59183669090271,172.14599609375,434.946258544922,57.06,12.0,0.133333333333333,0.0,0.40824830532074,14.0040864944458,2.0,0.0,4.102,0.20412415266037,0.103722363710403,0.144337564706802 +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,0.0,0.0,1.18664932250977,11.9985237121582,0.0177547316998243,4.84800004959106,14.409972299169,0.0416666679084301,0.0,0.162570014595985,0.0,5.55102040816327,2.65927977839335,5.55102062225342,0.019843515008688,2.65927982330322,356.849990844727,501.810150146484,81.938,12.0,0.0526315789473684,0.0,1.51337039470673,34.9739570617676,0.0,0.0,7.274,0.111111111938953,0.150863498449326,0.397483348846436 +InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,0.0,0.413771331310272,11.9985990524292,0.0326782763004303,1.94000005722046,6.0,0.0,0.0,0.0,0.0,5.0,5.33333333333333,5.0,0.0264205373823643,5.33333349227905,118.949996948242,386.349609375,30.58,0.0,0.4,2.0,0.0,34.9701538085938,0.0,0.0,2.0202,0.0,0.110591277480125,0.0 +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%29,0.0416666679084301,55.43,1.12879943847656,11.8999996185303,0.0495998375117779,1.24699997901917,11.1111111111111,0.151780605316162,0.0,0.310428500175476,0.0,4.03292181069959,1.67521367521368,4.03292179107666,-0.0591857060790062,1.67521369457245,198.163995742798,450.542449951172,65.4841,15.0,0.0,0.0,1.21379792690277,14.0050935745239,1.0,0.0,2.7455,0.33052721619606,0.0992720574140549,0.722711324691772 +InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.0,118.92,0.0638981759548187,11.9947319030762,0.0907414108514786,1.6710000038147,7.11111111111111,0.015625,0.0,0.0234375,0.0,2.72222222222222,2.0,2.72222232818604,-0.228743344545364,2.0,120.074998855591,186.250961303711,27.0582,6.0,0.0,0.0,0.866025388240814,14.0099649429321,3.0,0.0,-1.8906,0.0680413842201233,0.183416426181793,0.20412415266037 +InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,7.54822759851947e-10,11.9989070892334,0.0267200320959091,1.72500002384186,3.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,103.925998687744,227.379013061523,19.124,0.0,0.0,0.0,0.0,78.9185180664062,0.0,0.0,1.5248,0.0,0.0745517313480377,0.0 +InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,3.47518680499093e-10,11.998706817627,0.0303369630128145,1.54900002479553,3.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,59.4749984741211,221.852035522461,16.05,0.0,0.0,0.0,0.0,34.9693794250488,0.0,0.0,1.3687,0.0,0.0834903791546822,0.0 +InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,2.61154387004581e-09,11.8500003814697,0.0392755679786205,2.08200001716614,4.16666666666667,0.0370370373129845,,0.0,,2.22222222222222,1.33333333333333,2.22222232818604,0.0,1.33333337306976,72.0659980773926,281.622711181641,26.442,6.0,0.0,0.0,0.0,12.1500539779663,0.0,0.0,1.6866,0.125,0.0882962495088577,0.0 +InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.173800349235535,26.3,1.02827954292297,11.9887399673462,0.0489888489246368,0.354999989271164,5.14285714285714,0.131094351410866,0.0,0.0294627826660872,0.0,1.2396694214876,0.666666666666667,1.23966944217682,-0.0572047531604767,0.666666686534882,92.0529975891113,198.523590087891,24.74,0.0,0.0,1.0,1.2546010017395,16.0060234069824,2.0,0.0,0.5694,0.433012694120407,0.34212663769722,0.144337564706802 +InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.0,73.13,0.98827624320984,11.9989995956421,0.0498506836593151,-1.23300004005432,10.0,0.0,1.0,0.0,1.0,5.76,5.53086419753086,5.76000022888184,0.0811028182506561,5.53086423873901,136.065997123718,250.193649291992,36.1346,0.0,0.555555555555556,3.0,0.61237245798111,16.0169315338135,5.0,1.0,-0.6571,0.0,0.173864006996155,0.0 +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%2C1-4H3,0.0,40.46,,11.9932918548584,,3.75,17.4156378600823,0.0768057405948639,0.0,0.170689880847931,1.0,6.31065759637188,2.82333333333333,6.3106575012207,-0.232138082385063,2.82333326339722,302.223992347717,,96.988,16.0,0.037037037037037,0.0,2.55581068992615,15.9969310760498,4.0,0.0,3.8845,0.224656850099564,0.154548421502113,0.607585906982422 +InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,44.08,0.174712151288986,11.9966878890991,0.0555683076381683,0.32600000500679,4.0,0.0,0.0,0.0,0.0,1.33333333333333,0.0,1.33333337306976,0.0,,54.0279989242554,163.740005493164,16.0295,0.0,0.0,0.0,0.577350258827209,15.9979419708252,2.0,0.0,0.5416,0.0,0.153052613139153,0.0 +InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,0.0,2.39395490098104e-08,11.9985628128052,0.013631041161716,4.27799987792969,10.0833333333333,0.015625,0.0,0.106302507221699,0.0,3.39506172839506,1.5625,3.3950617313385,-0.0473261401057243,1.5625,284.783992767334,384.243408203125,56.502,6.0,0.0,0.0,1.15470051765442,34.9739570617676,0.0,0.0,5.607,0.0370370373129845,0.167216703295708,0.222222223877907 +InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,0.0,1.97357907794071e-09,11.9985628128052,0.0286854058504105,1.97000002861023,6.125,0.0277777779847383,0.0,0.0629940778017044,0.0,2.52,1.8,2.51999998092651,-0.00136178592219949,1.79999995231628,142.971996307373,349.296936035156,36.462,6.0,0.0,0.0,0.577350258827209,34.9701538085938,0.0,0.0,2.9934,0.0833333358168602,0.120973698794842,0.16666667163372 +InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,0.0,1.21216148230019e-10,11.9978256225586,0.0881241708993912,1.182000041008,6.0,0.0,0.0,0.0,0.0,2.22222222222222,3.0,2.22222232818604,0.111502200365067,3.0,100.013996124268,202.449340820312,11.458,0.0,0.0,0.0,0.666666686534882,19.0020332336426,0.0,0.0,1.991,0.0,0.357081592082977,0.0 +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%2C1-6H3,0.0,26.3,1.64899051189423,11.8900003433228,0.0359596572816372,6.89799976348877,22.0416666666667,0.0441941730678082,0.0,0.158098042011261,0.0,10.87109375,8.79238754325259,10.87109375,-0.0149074355140328,8.79238796234131,296.239992141724,660.289611816406,102.759,0.0,0.291666666666667,4.0,2.38962864875793,15.9959259033203,2.0,0.0,6.0811,0.0589255653321743,0.258701413869858,0.218443363904953 +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%2C1-2H3,0.0,40.46,1.66789269447327,11.8500003814697,0.03434794023633,4.05200004577637,16.3718820861678,0.0555555559694767,0.0,0.0526229776442051,0.0,7.85204081632653,4.25,7.85204076766968,-0.00503200432285666,4.25,248.195993423462,668.426879882812,83.6096,12.0,0.19047619047619,2.0,1.18284916877747,15.9959239959717,2.0,0.0,4.8286,0.16666667163372,0.108995750546455,0.262891709804535 +InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.0294627826660872,46.53,0.500427305698395,11.9985771179199,0.040636207908392,0.917999982833862,9.09090909090909,0.0756222903728485,0.0,0.106373578310013,0.0,3.1640625,1.6,3.1640625,-0.34016889333725,1.60000002384186,214.410994529724,224.47346496582,40.4718,0.0,0.0909090909090909,0.0,1.10829901695251,34.9710578918457,3.0,0.0,1.1582,0.281063169240952,0.313847154378891,0.462506860494614 +InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0,49.74,0.952025532722473,11.8500003814697,0.0292291045188904,0.777999997138977,10.0833333333333,0.0320750139653683,1.0,0.0160375069826841,1.0,4.88888888888889,2.77777777777778,4.88888883590698,-0.0894711911678314,2.77777767181396,156.099996566772,364.356231689453,44.3305,6.0,0.25,0.0,0.594819009304047,15.9959211349487,4.0,1.0,1.44,0.102062076330185,0.255537241697311,0.0589255653321743 +InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,0.0,52.04,0.592006385326385,11.8500003814697,0.0418046899139881,1.18599998950958,12.4567474048443,0.0481125228106976,0.0,0.0999465584754944,0.0,5.10416666666667,2.83111111111111,5.10416650772095,-0.00530712259933352,2.83111119270325,196.167995452881,458.761749267578,70.1768,12.0,0.0588235294117647,0.0,1.27614235877991,14.0040884017944,2.0,0.0,3.1348,0.136082768440247,0.109306521713734,0.350732952356339 +InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,0.0340206921100616,84.74,,11.9989995956421,,2.51799988746643,12.4567474048443,0.0466586165130138,0.0,0.071328766644001,0.0,5.10416666666667,3.02972651605232,5.10416650772095,0.265766769647598,3.02972650527954,210.127995491028,,58.03,11.0,0.117647058823529,0.0,1.41068363189697,16.0169334411621,3.0,0.400000005960464,2.7848,0.20412415266037,0.277969419956207,0.446958005428314 +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%2C1-6H3,0.127240225672722,106.73,2.421719789505,11.9961462020874,0.0341244488954544,0.513999998569489,25.2622222222222,0.225366085767746,0.0,0.301487296819687,1.0,10.08,5.25777777777778,10.0799999237061,-0.0712261125445366,5.25777769088745,378.230990409851,546.23291015625,104.7925,0.0,0.333333333333333,4.0,3.27943897247314,16.0016689300537,7.0,0.0,1.1109,0.383276641368866,0.299705773591995,0.594116032123566 +InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.0,60.63,1.01492536067963,11.9985437393188,0.0234984718263149,2.74499988555908,12.0,0.0,0.0,0.0,1.0,6.50887573964497,5.32544378698225,6.50887584686279,-0.0232883598655462,5.32544374465942,209.681999206543,430.564300537109,62.97,0.0,0.545454545454545,3.0,0.810617208480835,34.9693794250488,3.0,0.0,3.0988,0.0,0.104249462485313,0.0 +InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,0.0,62.63,1.12127494812012,11.9989995956421,0.0319624543190002,-0.542999982833862,13.0666666666667,0.0248451996594667,1.0,0.0124225998297334,1.0,7.30246913580247,5.04,7.30246925354004,-0.0802186280488968,5.03999996185303,194.128995895386,514.912170410156,56.2265,6.0,0.4,3.0,0.6910440325737,16.0168743133545,5.0,0.755928933620453,1.6577,0.102062076330185,0.173576682806015,0.0589255653321743 +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%2C8-9H2,0.071288488805294,114.53,,11.9989995956421,,1.02499997615814,17.8112,0.138733416795731,1.0,0.113020822405815,2.0,8.39273356401384,4.98866213151927,8.39273357391357,0.475537300109863,4.9886622428894,308.164993286133,,75.8811,5.0,0.2,6.0,1.51474142074585,16.0171546936035,6.0,1.02598559856415,1.2879,0.485744595527649,0.360451966524124,0.586881160736084 +InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,0.0,0.055970698595047,11.8500003814697,0.0353855267167091,2.93700003623962,6.125,0.0320750139653683,0.0,0.0185185186564922,0.0,3.11111111111111,1.8,3.11111116409302,0.0,1.79999995231628,96.0879974365234,362.872436523438,36.533,6.0,0.125,0.0,0.20412415266037,12.1500825881958,0.0,0.0,2.3296,0.102062076330185,0.0922131165862083,0.0721687823534012 +InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.0,63.19,0.446955680847168,11.8900003433228,0.031409852206707,1.17799997329712,8.0,0.0,1.0,0.0,0.0,5.14285714285714,5.0,5.14285707473755,-0.0414497964084148,5.0,120.135999679565,376.469268798828,40.6387,0.0,0.428571428571429,2.0,0.288675129413605,31.9720706939697,3.0,0.0,0.9016,0.0,0.132672294974327,0.0 +InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.0,76.75,0.87097680568695,11.9965486526489,0.0458922423422337,0.273999989032745,8.0,0.0,1.0,0.0,1.0,3.9375,2.8125,3.9375,-0.0823924243450165,2.8125,110.051998138428,253.710479736328,28.5305,0.0,0.428571428571429,1.0,0.5,15.9982604980469,5.0,1.0,0.4825,0.0,0.253964155912399,0.0 +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%29,0.0360843911767006,87.08,0.98320895433426,11.9989995956421,0.0461142808198929,-0.702000021934509,14.9173553719008,0.105281695723534,0.0,0.139730125665665,0.0,6.40582726326743,3.12244897959184,6.40582704544067,-0.0616745948791504,3.12244892120361,274.239995956421,437.195648193359,78.3442,16.0,0.136363636363636,0.0,1.30274939537048,31.97483253479,4.0,0.0,3.2366,0.343013048171997,0.157524526119232,0.538794755935669 +InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.0,52.9,0.716687858104706,11.9989995956421,0.0434174202382565,-0.625999987125397,8.0,0.0,1.0,0.0,1.0,5.14285714285714,5.0,5.14285707473755,-0.0688305199146271,5.0,108.055997848511,292.545104980469,30.1278,0.0,0.571428571428571,3.0,0.288675129413605,16.0168704986572,4.0,1.0,-0.018,0.0,0.173539713025093,0.0 +InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.0,57.81,1.28895843029022,11.8999996185303,0.0452269017696381,-1.04700005054474,10.0833333333333,0.0456435456871986,0.0,0.0306339431554079,1.0,4.296875,2.25,4.296875,-0.214201137423515,2.25,181.042997360229,316.812774658203,41.7967,0.0,0.25,4.0,0.946923434734344,30.973762512207,5.0,0.0,0.6574,0.102062076330185,0.390082091093063,0.0510310381650925 +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%29,0.113077633082867,144.71,,11.9989995956421,0.0358944348990917,2.51999998092651,13.4320987654321,0.111281804740429,1.0,0.113859154284,0.0,6.25,3.48444444444444,6.25,0.266496360301971,3.48444437980652,248.178997039795,357.782409667969,63.3815,10.0,0.222222222222222,0.0,1.03745746612549,31.9720726013184,6.0,0.458566069602966,2.7477,0.287457466125488,0.277929544448853,0.474854648113251 +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%29,0.0,65.34,0.184589877724648,11.9962682723999,0.0579005293548107,1.57599997520447,11.0769230769231,0.0277777779847383,0.0,0.0252291187644005,0.0,5.671875,4.1522491349481,5.671875,-0.00546349631622434,4.15224933624268,168.110996246338,306.513519287109,51.5892,6.0,0.307692307692308,1.0,0.81649661064148,15.9982614517212,4.0,0.0,1.99,0.0833333358168602,0.232839614152908,0.117851130664349 +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%2C1-3H3,0.0867033451795578,93.06,1.81983470916748,11.9961252212524,0.0305023100227118,2.48300004005432,23.7283950617284,0.384256362915039,0.0,0.926156997680664,0.0,8.29369797859691,3.22222222222222,8.29369831085205,0.0683135539293289,3.22222232818604,408.279989242554,674.353149414062,117.4836,0.0,0.138888888888889,8.0,3.29683494567871,16.0008125305176,6.0,0.0,3.1069,0.605919063091278,0.193178728222847,1.60370373725891 +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%29,0.0,49.36,1.67150115966797,11.9884157180786,0.0384433791041374,4.16200017929077,17.8112,0.106586590409279,0.0,0.147498190402985,0.0,7.48611111111111,4.15879017013232,7.48611116409302,0.148508116602898,4.15879011154175,288.216992378235,493.437042236328,88.0655,12.0,0.16,3.0,2.14877486228943,16.0061473846436,3.0,0.0,3.0621,0.234708055853844,0.361901521682739,0.349584937095642 +InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,77.34,0.768560945987701,11.8500003814697,0.0495934709906578,0.731000006198883,11.484375,0.0555555559694767,0.0,0.100116394460201,0.0,5.36507936507936,3.5,5.36507940292358,-0.00263429433107376,3.5,204.212997436523,445.544952392578,65.8318,12.0,0.125,0.0,0.98559856414795,31.9720726013184,3.0,0.0,3.0022,0.16666667163372,0.105317510664463,0.284517794847488 +InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.0294627826660872,38.69,0.8536576628685,11.8500003814697,0.0576347075402737,0.847000002861023,9.55102040816327,0.0580769516527653,0.0,0.061677772551775,0.0,4.02216066481994,1.92,4.02216053009033,0.0217187218368053,1.91999995708466,168.106995582581,336.140319824219,47.7218,6.0,0.142857142857143,1.0,0.735702276229858,15.996922492981,3.0,0.0,1.6347,0.234708055853844,0.207053765654564,0.301472395658493 +InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,12.89,1.38433886576195e-09,11.8500003814697,0.0394014231860638,-0.0410000011324883,4.16666666666667,0.0286887660622597,0.0,0.0,0.0,2.22222222222222,1.33333333333333,2.22222232818604,0.00331744039431214,1.33333337306976,74.0619983673096,291.095306396484,24.237,6.0,0.0,0.0,0.0,14.0030765533447,1.0,0.0,1.0816,0.125,0.145878687500954,0.0 +InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0,45.82,0.184220835566521,11.8900003433228,0.0262950044125319,3.00600004196167,8.1,0.0277777779847383,0.0,0.0402003787457943,0.0,3.40828402366864,1.99111111111111,3.40828394889832,-0.00380472932010889,1.99111115932465,130.081996917725,317.913970947266,40.001,6.0,0.1,0.0,0.705118358135223,15.9959192276001,0.0,0.0,2.4264,0.0833333358168602,0.16107976436615,0.131445854902267 +InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.628560483455658,11.9998188018799,0.0105100683867931,3.08800005912781,4.0,0.0,0.0,0.0,0.0,1.33333333333333,0.0,1.33333337306976,0.0,,251.722997665405,240.12043762207,30.569,0.0,0.0,0.0,0.577350258827209,78.9204025268555,0.0,0.0,2.4547,0.0,0.243977874517441,0.0 +InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.125156536698341,51.75,0.606747031211853,11.9970207214355,0.0484242029488087,-0.78600001335144,5.14285714285714,0.102189891040325,0.0,0.0208594240248203,0.0,1.5,1.18518518518519,1.5,-0.0864193812012672,1.1851851940155,116.096999168396,270.287078857422,24.4,0.0,0.0,3.0,1.20710682868958,31.9720706939697,3.0,0.0,0.8173,0.25,0.267782419919968,0.125 +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%29,0.0,80.59,0.203523576259613,11.8500003814697,0.0715005472302437,0.888000011444092,11.0769230769231,0.0240562614053488,0.0,0.0354054644703865,0.0,5.0242214532872,3.7037037037037,5.02422142028809,0.0268169119954109,3.70370364189148,172.094995498657,174.863311767578,44.4991,6.0,0.153846153846154,0.0,1.08377695083618,15.9979238510132,4.0,0.0,-0.1391,0.0680413842201233,0.283392518758774,0.184195280075073 +InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.0,68.54,0.570628762245178,11.9989995956421,0.0388854183256626,-0.377999991178513,9.09090909090909,0.0277777779847383,0.0,0.0518641658127308,0.0,3.1640625,2.21453287197232,3.1640625,0.00722408667206764,2.21453285217285,162.148998260498,252.593017578125,42.5964,6.0,0.0909090909090909,0.0,1.71957874298096,31.9748306274414,3.0,0.0,1.7232,0.0833333358168602,0.322031021118164,0.125 +InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.0,41.46,0.00014905072748661,11.8500003814697,0.0324571207165718,1.54799997806549,11.484375,0.0598527938127518,1.0,0.0423489958047867,0.0,5.915,3.5,5.91499996185303,-0.00537424627691507,3.5,188.144995689392,450.202301025391,61.6217,12.0,0.1875,0.0,0.61237245798111,15.9949188232422,2.0,0.0,3.8281,0.185395404696465,0.107915632426739,0.19001992046833 +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%29,0.0527046285569668,83.08,1.67461180686951,11.9989995956421,0.045834481716156,0.00999999977648258,12.0714285714286,0.102627165615559,2.0,0.119389027357101,2.0,5.18559556786704,2.5344,5.18559551239014,-0.01543696410954,2.53439998626709,186.109996795654,325.636871337891,52.4958,5.0,0.214285714285714,1.0,0.95430064201355,16.0168743133545,7.0,2.49804949760437,0.4721,0.207336157560349,0.174828320741653,0.332864671945572 +InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.400551557540894,11.9989070892334,0.0230293441563845,2.41599988937378,4.0,0.0,0.0,0.0,0.0,3.0,4.0,3.0,0.0165898129343987,4.0,183.829998016357,314.330444335938,27.588,0.0,0.333333333333333,2.0,0.0,78.91943359375,0.0,0.0,1.7762,0.0,0.0982715487480164,0.0 +InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,0.0,0.718979716300964,11.9986352920532,0.0187640897929668,2.37899994850159,6.0,0.0,0.0,0.0,0.0,3.2,3.0,3.20000004768372,-3.46944695195361e-18,3.0,142.391996383667,279.460510253906,31.081,0.0,0.4,2.0,0.288675129413605,34.9710578918457,0.0,0.0,2.0714,0.0,0.114917285740376,0.0 +InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.0,21.76,0.354832738637924,11.9967565536499,0.0416921898722649,0.903999984264374,7.63888888888889,0.0561312772333622,0.0,0.0408723466098309,0.0,3.6,1.97530864197531,3.59999990463257,0.081031359732151,2.5,140.096996307373,391.045715332031,41.677,6.0,0.25,2.0,0.40824830532074,15.9977855682373,2.0,0.0,1.4642,0.185395404696465,0.10557546466589,0.19001992046833 +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%29,0.0,84.81,0.438045114278793,11.9984836578369,0.0486375279724598,0.88400000333786,9.09090909090909,0.0144337564706802,0.0,0.0360260978341103,0.0,4.13265306122449,2.84444444444444,4.13265323638916,-0.0777667835354805,2.84444451332092,160.156998634338,345.802276611328,44.9438,6.0,0.181818181818182,2.0,0.78147441148758,31.972677230835,4.0,0.0,1.4234,0.0680413842201233,0.224180117249489,0.184195280075073 +InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,35.25,0.170238509774208,11.9934787750244,0.0472224876284599,0.955999970436096,8.1,0.0240562614053488,0.0,0.0477660782635212,0.0,3.40828402366864,1.99111111111111,3.40828394889832,0.0512384288012981,1.99111115932465,126.093997001648,340.713409423828,42.1434,6.0,0.1,0.0,0.6910440325737,15.9949169158936,2.0,0.0,1.5858,0.0680413842201233,0.0929321274161339,0.184195280075073 +InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.0,114.37,0.78548151254654,11.9989995956421,0.0344476774334908,1.25399994850159,12.0,0.0,1.0,0.0,1.0,6.50887573964497,5.32544378698225,6.50887584686279,-0.135909050703049,5.32544374465942,166.0759973526,345.329467773438,42.8164,0.0,0.545454545454545,2.0,0.810617208480835,16.0169334411621,5.0,2.37841415405273,0.6191,0.0,0.237175405025482,0.0 +InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.0,76.75,0.871871709823608,11.9964609146118,0.0438454188406467,0.632000029087067,9.0,0.0,1.0,0.0,1.0,4.83950617283951,3.55555555555556,4.83950614929199,-0.083023726940155,3.55555558204651,122.062997817993,276.975372314453,33.1475,0.0,0.5,2.0,0.5,15.9982604980469,5.0,1.0,0.8726,0.0,0.253977745771408,0.0 +InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.040824830532074,26.93,1.39802002906799,11.9934062957764,0.0347478538751602,0.361000001430511,10.5155555555556,0.150803759694099,0.0,0.161230936646461,2.0,4.24489795918367,2.02040816326531,4.24489784240723,0.0758760347962379,2.02040815353394,176.133996009827,383.826232910156,55.747,11.0,0.0666666666666667,1.0,0.941632390022278,15.9949188232422,3.0,0.0,1.4844,0.383125245571136,0.222497880458832,0.494860619306564 +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%29,0.0,119.16,2.40550589561462,11.8900003433228,0.0402016267180443,0.679000020027161,20.3136,0.0535190440714359,2.0,0.141539007425308,0.0,10.2222222222222,6.68244575936884,10.222222328186,-0.0740996673703194,6.68244552612305,347.721994400024,524.569091796875,97.4773,12.0,0.24,4.0,1.58041763305664,34.9688529968262,6.0,0.0,2.9532,0.136082768440247,0.145626917481422,0.348461717367172 +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,0.0,41.46,1.78881430625916,11.8500003814697,0.0479690991342068,2.65599989891052,13.9591836734694,0.080686129629612,1.0,0.0878422856330872,0.0,6.63520408163265,3.36596055514974,6.63520431518555,0.0234450977295637,3.36596059799194,236.188994407654,485.605651855469,77.0847,12.0,0.0952380952380952,0.0,0.878658592700958,15.9949197769165,3.0,0.0,3.0987,0.240950956940651,0.205900654196739,0.352613568305969 +InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,0.0,20.23,0.700008988380432,11.8500003814697,0.045083861798048,1.11899995803833,7.11111111111111,0.0320750139653683,0.0,0.0185185186564922,0.0,3.2396694214876,2.0,3.23966932296753,0.000553774007130414,2.0,112.086997032166,285.856750488281,37.0758,6.0,0.111111111111111,0.0,0.5,15.9949169158936,1.0,0.0,1.7399,0.102062076330185,0.0912720337510109,0.0589255653321743 +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%2C1H3,0.162714943289757,74.97,1.81240737438202,11.8999996185303,0.0400000289082527,0.456000000238419,15.2702331961591,0.263788491487503,0.0,0.357752442359924,0.0,5.5,2.08284023668639,5.5,-0.382040768861771,2.08284020423889,300.180992126465,620.427856445312,79.0695,11.0,0.037037037037037,2.0,1.71298611164093,15.9999399185181,6.0,0.0,2.2765,0.661460280418396,0.277479946613312,1.16455733776093 +InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.479559868574142,11.9998188018799,0.010586915537715,2.41199994087219,4.0,0.0,0.0,0.0,0.0,1.33333333333333,0.0,1.33333337306976,0.0,,162.820997238159,232.009658813477,24.421,0.0,0.0,0.0,0.577350258827209,78.9185180664062,0.0,0.0,2.1425,0.0,0.27433830499649,0.0 +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%29,0.0340206921100616,151.13,,11.9989995956421,,1.74699997901917,12.4567474048443,0.0528985671699047,0.0,0.0679118558764458,0.0,5.10416666666667,3.02972651605232,5.10416650772095,0.115901544690132,3.02972650527954,216.115996360779,,51.1718,11.0,0.117647058823529,0.0,1.41068363189697,16.0169353485107,4.0,0.536342144012451,0.3882,0.20412415266037,0.277953714132309,0.446958005428314 +InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.0,45.34,0.62094646692276,11.9965486526489,0.038615595549345,-0.214000001549721,7.0,0.0,0.0,0.0,0.0,2.34375,2.66666666666667,2.34375,-0.152551680803299,2.66666674613953,115.003998756409,229.842819213867,27.5485,0.0,0.333333333333333,0.0,1.20710682868958,30.973762512207,3.0,0.0,1.1021,0.0,0.313103824853897,0.0 +InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.44995790719986,11.9994735717773,0.0110182128846645,2.07399988174438,4.0,0.0,0.0,0.0,0.0,1.33333333333333,0.0,1.33333337306976,0.0,,118.369997024536,228.677963256836,21.347,0.0,0.0,0.0,0.577350258827209,34.9710578918457,0.0,0.0,1.9864,0.0,0.286561369895935,0.0 +InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.0,32.67,0.835575461387634,11.9989995956421,0.0235079638659954,4.48899984359741,14.0,0.0,1.0,0.0,1.0,11.0769230769231,11.0,11.0769233703613,-0.0256960652768612,11.0,176.133996009827,461.254302978516,61.035,0.0,0.769230769230769,9.0,0.288675129413605,16.0168190002441,3.0,1.0,3.7403,0.0,0.173591181635857,0.0 +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%29,0.143905058503151,142.55,2.47824645042419,11.9943437576294,0.0562360621988773,-0.252000004053116,17.4156378600823,0.58327841758728,0.0,0.980404198169708,1.0,5.75,2.07428571428571,5.75,0.0280036497861147,2.19809699058533,316.187993049622,337.981781005859,77.0717,0.0,0.148148148148148,2.0,2.37026929855347,15.9989433288574,8.0,0.333333343267441,-0.7562,1.08718776702881,0.275514304637909,2.27339005470276 +InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,57.97,0.739670097827911,11.8999996185303,0.027466643601656,0.714999973773956,6.125,0.136930644512177,1.0,0.0612372420728207,1.0,3.11111111111111,1.8,3.11111116409302,0.0120705673471093,1.79999995231628,124.123999595642,323.238494873047,32.4732,0.0,0.125,4.0,0.20412415266037,31.9720706939697,4.0,1.0,0.6545,0.102062076330185,0.121190242469311,0.0721687823534012 +InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,0.0,0.793833434581757,11.9985628128052,0.0111308004707098,3.83400011062622,10.0833333333333,0.0370370373129845,0.0,0.251976311206818,0.0,3.39506172839506,1.5625,3.3950617313385,-0.0746820494532585,1.5625,284.783992767334,377.83935546875,57.846,0.0,0.0,0.0,1.15470051765442,34.9739570617676,0.0,0.0,3.6444,0.0370370373129845,0.146525427699089,0.222222223877907 +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%29,0.0,415.74,2.56788039207458,11.9961042404175,0.0485594645142555,-2.9300000667572,49.4343195266272,0.125863581895828,2.0,0.273863315582275,0.0,19.076893502499,11.0048209366391,19.0768928527832,-0.122197970747948,11.0048208236694,876.667987823486,1072.89929199219,208.9188,24.0,0.169230769230769,0.0,8.67250442504883,31.9750823974609,22.0,0.0,5.7676,0.33791571855545,0.30017551779747,0.897162735462189 +InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0333333350718021,28.68,0.533839046955109,11.9886379241943,0.041966401040554,0.535000026226044,4.16666666666667,0.0333333350718021,0.0,0.0,0.0,1.63265306122449,0.979591836734694,1.63265311717987,0.00833440199494362,0.979591846466064,76.0579986572266,265.553253173828,23.3247,5.0,0.0,0.0,0.288675129413605,14.0143480300903,1.0,0.0,0.7181,0.144337564706802,0.189372673630714,0.0 +InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.0,32.67,0.700910687446594,11.9989995956421,0.0243726875633001,0.570999979972839,7.0,0.0,1.0,0.0,1.0,4.16666666666667,2.66666666666667,4.16666650772095,-0.0203725434839725,2.66666674613953,92.0569982528687,300.897033691406,28.716,0.0,0.5,2.0,0.20412415266037,16.0168151855469,3.0,1.0,1.0096,0.0,0.173698246479034,0.0 +InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,0.0,4.13544309907365e-10,11.998706817627,0.00851734355092049,3.02600002288818,6.0,0.0,0.0,0.0,0.0,2.22222222222222,3.0,2.22222232818604,0.0448405742645264,3.0,165.833995819092,261.145935058594,30.438,0.0,0.0,0.0,0.666666686534882,34.9720077514648,0.0,0.0,3.0682,0.0,0.246189966797829,0.0 +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%29,0.0,249.09,1.951207280159,11.8500003814697,0.0389901734888554,1.63100004196167,43.575409365125,0.145334750413895,3.0,0.269423484802246,0.0,18.092665067542,10.9936224489796,18.0926647186279,0.0667069405317307,10.9936227798462,756.625988006592,1117.06335449219,197.6645,30.0,0.169491525423729,0.0,6.67361116409302,31.9740791320801,14.0,0.0,9.9246,0.413860529661179,0.302706837654114,0.846838653087616 +InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0,44.76,0.883557975292206,11.9967775344849,0.0346099175512791,1.24000000953674,10.0833333333333,0.0226804614067078,0.0,0.0546201802790165,0.0,4.296875,3.515625,4.296875,-0.252439826726913,3.515625,160.083995819092,364.152740478516,41.265,0.0,0.166666666666667,1.0,1.18972265720367,15.9989643096924,4.0,0.0,1.047,0.0680413842201233,0.260687798261642,0.184195280075073 +InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0,26.02,0.164218932390213,11.8500003814697,0.0383920110762119,1.10800004005432,7.11111111111111,0.0240562614053488,0.0,0.0620014108717442,0.0,2.72222222222222,1.70414201183432,2.72222232818604,0.00116423820145428,1.70414197444916,110.094997406006,308.165588378906,40.3284,6.0,0.0,0.0,0.760079681873322,14.0030784606934,1.0,0.0,1.8856,0.0680413842201233,0.139932289719582,0.20412415266037 +InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.0,93.36,0.798176348209381,11.9989995956421,0.057802177965641,-2.36500000953674,11.0,0.0,1.0,0.0,1.0,6.69421487603306,5.28925619834711,6.69421482086182,0.080247737467289,5.28925609588623,152.06499671936,233.405975341797,37.5464,0.0,0.6,4.0,0.492799282073975,16.016996383667,6.0,1.0,-1.6847,0.0,0.173885747790337,0.0 +InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,9.23,0.451064944267273,11.998706817627,0.0509390272200108,0.833999991416931,5.0,0.0,0.0,0.0,0.0,4.0,4.0,4.0,-0.0687064453959465,4.0,110.926997184753,309.703399658203,22.525,0.0,0.5,2.0,0.0,34.9701538085938,1.0,0.0,1.3956,0.0,0.186238631606102,0.0 +InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,85.49,0.969935059547424,11.9989995956421,0.0503643453121185,-0.633000016212463,11.0,0.0,2.0,0.0,1.0,6.69421487603306,4.44444444444444,6.69421482086182,-0.0670111775398254,4.44444465637207,150.072997093201,253.47200012207,40.1916,0.0,0.5,3.0,0.402368932962418,16.0169315338135,6.0,1.41421353816986,-0.104,0.0,0.236371263861656,0.0 +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%2922,0.0,9.23,1.47851359844208,11.9988374710083,0.0114755108952522,9.27099990844727,19.3263888888889,0.03125,0.0,0.319626659154892,0.0,7.08692476260044,3.25443786982249,7.08692455291748,-0.0133869862183928,3.2544379234314,959.17098903656,683.843688964844,129.958,12.0,0.0833333333333333,0.0,2.19666647911072,78.927360534668,1.0,0.0,11.1039,0.0740740746259689,0.155495092272758,0.422748655080795 +InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.0,83.34,0.745256721973419,11.9989995956421,0.0516450852155685,-1.74500000476837,10.0,0.0,1.0,0.0,0.0,7.11111111111111,7.0,7.11111116409302,0.0137762976810336,7.0,136.065997123718,261.287536621094,36.2982,0.0,0.666666666666667,4.0,0.288675129413605,16.0169315338135,4.0,0.0,-1.7748,0.0,0.287198930978775,0.0 +InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,54.57,0.986288189888,11.9985990524292,0.0418074950575829,1.20700001716614,11.0,0.0,0.0,0.0,0.0,4.79289940828402,4.44444444444444,4.79289960861206,-0.253500878810883,4.44444465637207,213.919996261597,355.269653320312,42.4985,0.0,0.4,0.0,1.33502495288849,34.970157623291,4.0,0.0,2.6804,0.0,0.457887351512909,0.0 +InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.0,52.9,0.669114172458649,11.9989995956421,0.0482502207159996,-0.984000027179718,7.0,0.0,1.0,0.0,1.0,4.16666666666667,3.84,4.16666650772095,0.0271127112209797,3.83999991416931,96.0449981689453,248.57926940918,25.5108,0.0,0.5,2.0,0.288675129413605,16.0168704986572,4.0,1.0,-0.4081,0.0,0.173584669828415,0.0 +InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,0.27942281961441,11.9986352920532,0.0289225392043591,2.09899997711182,5.0,0.0,0.0,0.0,0.0,4.0,4.0,4.0,-0.0365978591144085,4.0,106.938997268677,314.33740234375,25.713,0.0,0.25,1.0,0.0,34.9701538085938,0.0,0.0,1.9777,0.0,0.087548516690731,0.0 +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%29,0.0,66.43,1.33103132247925,11.9962329864502,0.0434497259557247,1.22800004482269,14.0625,0.0277777779847383,0.0,0.0252291187644005,0.0,6.66666666666667,4.42361111111111,6.66666650772095,0.0099865747615695,4.42361116409302,276.020994186401,303.046508789062,60.028,6.0,0.25,0.0,1.20719146728516,78.9183349609375,4.0,0.0,0.906599999999999,0.0833333358168602,0.304283171892166,0.107038088142872 +InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.0,32.67,0.632895112037659,11.9989995956421,0.030296616256237,0.9549999833107,9.0,0.0,1.0,0.0,1.0,6.125,4.5,6.125,-0.0338809154927731,4.5,116.078997612,394.46044921875,37.762,0.0,0.625,2.0,0.20412415266037,16.0168170928955,3.0,1.0,1.3418,0.0,0.174141317605972,0.0 +InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.0,52.9,0.845628023147583,11.9989995956421,0.0404242090880871,-0.523999989032745,8.0,0.0,1.0,0.0,1.0,3.9375,5.0,3.9375,0.0180034972727299,5.0,108.055997848511,291.959228515625,30.1058,0.0,0.428571428571429,1.0,0.696923434734344,16.0168704986572,4.0,1.0,-0.0196,0.0,0.173602670431137,0.0 +InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.0,82.33,0.279268801212311,11.9887866973877,0.0423211492598057,-0.819000005722046,8.1,0.025000000372529,2.0,0.032566886395216,1.0,3.40828402366864,1.99111111111111,3.40828394889832,-0.232845887541771,1.99111115932465,138.061997413635,221.305267333984,27.5492,0.0,0.1,2.0,0.6910440325737,16.0061435699463,6.0,1.41421353816986,-0.1765,0.0680413842201233,0.413053452968597,0.184195280075073 +InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.0,32.34,0.460446149110794,11.8500003814697,0.0343231186270714,0.754000008106232,11.0769230769231,0.0277777779847383,0.0,0.0453859269618988,1.0,5.0242214532872,3.7037037037037,5.02422142028809,-0.0961920469999313,3.70370364189148,187.564995765686,429.988220214844,54.1577,6.0,0.230769230769231,0.0,1.0618349313736,34.9688529968262,3.0,0.5,2.4335,0.0833333358168602,0.278573483228683,0.142258897423744 +InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.319816172122955,11.9994735717773,0.0378138162195683,1.51900005340576,3.0,0.0,0.0,0.0,0.0,2.0,0.0,2.0,0.0,0.0,82.9169979095459,271.755065917969,16.573,0.0,0.0,1.0,0.0,34.9701538085938,0.0,0.0,1.4215,0.0,0.185354650020599,0.0 +InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.0,32.67,0.939741551876068,11.9974756240845,0.0156656056642532,4.00699996948242,17.0,0.0,1.0,0.0,1.0,7.43801652892562,12.25,7.43801641464233,0.00148752145469189,12.25,254.088992118835,482.636840820312,47.946,0.0,0.5625,6.0,3.32544445991516,19.0038166046143,3.0,1.0,3.6548,0.0,0.410350888967514,0.0 +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%2C1-2H3,0.0,77.32,0.70195335149765,11.9961776733398,0.0668963193893433,5.04400014877319,18.3402646502836,0.0481125228106976,2.0,0.0652146935462952,0.0,9.33333333333333,4.75,9.33333301544189,0.190553590655327,4.75,284.18599319458,380.367248535156,80.545,12.0,0.217391304347826,0.0,1.0,15.9992961883545,6.0,0.0,3.3054,0.136082768440247,0.338548570871353,0.271017521619797 +InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,0.0453609228134155,144.71,1.00289070606232,11.9962921142578,0.0807278156280518,-1.72200000286102,13.4320987654321,0.115754850208759,0.0,0.145443856716156,1.0,5.32544378698225,2.56,5.32544374465942,-0.234380409121513,2.55999994277954,232.110995292664,286.434814453125,50.5509,6.0,0.111111111111111,2.0,1.34810972213745,16.0,9.0,1.0,-2.9253,0.326092690229416,0.17237862944603,0.601661562919617 +InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,37.11,1.65968215465546,11.9989995956421,0.0221986621618271,0.517000019550323,9.09090909090909,0.0333333350718021,1.0,0.114907123148441,2.0,3.6,1.97530864197531,3.59999990463257,0.0512915141880512,1.9753086566925,142.096997261047,442.638366699219,40.5781,0.0,0.0909090909090909,2.0,0.867978751659393,16.0168170928955,3.0,1.0,0.7822,0.0555555559694767,0.173829406499863,0.205950379371643 +InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.0,45.82,0.614956080913544,11.9989995956421,0.0176333822309971,1.08500003814697,7.0,0.0,0.0,0.0,0.0,3.06122448979592,2.66666666666667,3.06122446060181,-0.0162322614341974,2.66666674613953,94.0489978790283,288.591796875,28.915,0.0,0.333333333333333,1.0,0.569035589694977,16.0168704986572,0.0,0.0,1.5848,0.0,0.170593649148941,0.0 +InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,0.0288675129413605,40.62,1.30122399330139,11.8500003814697,0.032870389521122,2.36999988555908,17.8112,0.137000188231468,0.0,0.149133294820786,2.0,8.39273356401384,3.81944444444444,8.39273357391357,-0.0513858273625374,3.81944441795349,288.220993041992,559.991455078125,84.4714,12.0,0.2,3.0,1.07653844356537,15.9959259033203,4.0,0.0,3.9178,0.451859205961227,0.234621196985245,0.63146436214447 +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,0.0255155190825462,66.76,1.95732581615448,11.8500003814697,0.0579624436795712,1.61300003528595,17.4156378600823,0.148728296160698,0.0,0.193665519356728,0.0,6.9575,3.02140309155767,6.95749998092651,-0.0209609065204859,3.02140307426453,304.215991973877,425.093383789062,87.9531,18.0,0.0740740740740741,0.0,1.80543994903564,15.9979343414307,4.0,0.0,3.5601,0.492833852767944,0.295191198587418,0.861536383628845 +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%29,0.113077633082867,115.36,,11.9989995956421,,1.76800000667572,13.4320987654321,0.111281804740429,0.0,0.113859154284,1.0,5.76,3.48444444444444,5.76000022888184,0.246934324502945,3.48444437980652,244.190997123718,,65.9477,10.0,0.222222222222222,0.0,1.44570577144623,31.9720726013184,5.0,1.24957597255707,2.723,0.287457466125488,0.277926117181778,0.464041620492935 +InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.117354027926922,26.3,0.552184760570526,11.9969358444214,0.028713945299387,0.321000009775162,4.16666666666667,0.0340206921100616,0.0,0.0,0.0,1.25,0.75,1.25,-0.0263363141566515,0.75,80.0419979095459,202.759078979492,20.171,0.0,0.0,1.0,0.577350258827209,15.9977836608887,2.0,0.0,0.3218,0.16666667163372,0.281163245439529,0.0 +InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.0,49.74,0.779404997825623,11.9989995956421,0.0312242060899734,-0.0130000002682209,10.0,0.0,1.0,0.0,1.0,5.76,5.53086419753086,5.76000022888184,0.0163557380437851,5.53086423873901,132.077997207642,333.683532714844,38.246,0.0,0.555555555555556,2.0,0.61237245798111,16.0168724060059,4.0,1.0,0.7448,0.0,0.17405204474926,0.0 +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%29,0.0733043998479843,116.18,,11.9937677383423,,2.62199997901917,14.409972299169,0.0544982254505157,0.0,0.0521887913346291,0.0,6.43786982248521,3.75,6.43787002563477,0.0113497218117118,3.75,240.129994392395,,64.4645,10.0,0.210526315789474,0.0,1.34020686149597,16.0016937255859,4.0,0.0,3.3799,0.234708055853844,0.27817490696907,0.339345902204514 +InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,0.0,52.9,0.923209249973297,11.9989995956421,0.0376082137227058,0.671000003814697,12.0714285714286,0.0320750139653683,1.0,0.0185185186564922,1.0,5.77777777777778,3.27272727272727,5.77777767181396,0.0253563448786736,3.27272725105286,180.121995925903,431.379119873047,54.4218,6.0,0.285714285714286,0.0,0.787269115447998,16.0168724060059,4.0,1.0,1.7217,0.102062076330185,0.17385445535183,0.0589255653321743 +InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,91.64,0.252877682447433,11.8900003433228,0.019685348495841,2.68199992179871,11.0769230769231,0.0240562614053488,0.0,0.0455728359520435,0.0,4.48148148148148,2.47933884297521,4.48148155212402,0.00485660415142775,2.47933888435364,176.086996078491,356.922698974609,48.823,6.0,0.153846153846154,0.0,1.13128232955933,15.9979257583618,0.0,0.0,2.8578,0.0680413842201233,0.164609462022781,0.146608799695969 +InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,26.02,0.00881215929985046,11.8500003814697,0.0443611964583397,0.535000026226044,5.14285714285714,0.0320750139653683,,0.0185185186564922,,2.34375,1.5,2.34375,-0.000180991701199673,1.5,86.072998046875,354.074310302734,30.8544,6.0,0.0,0.0,0.288675129413605,14.003077507019,1.0,0.0,1.2688,0.102062076330185,0.0978959873318672,0.102062076330185 +InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.0456435456871986,81.07,1.03900194168091,11.9989995956421,0.043402586132288,1.20899999141693,10.0833333333333,0.0735306888818741,0.0,0.0750136449933052,0.0,4.296875,2.49307479224377,4.296875,0.0242553763091564,2.49307489395142,160.087996482849,482.202117919922,46.2284,6.0,0.166666666666667,0.0,1.46423423290253,16.0169315338135,2.0,0.0,1.7088,0.253436774015427,0.175470590591431,0.244929805397987 +InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,0.0,43.52,0.504258215427399,11.996711730957,0.0493148937821388,0.569999992847443,11.1111111111111,0.0758903026580811,0.0,0.0782360136508942,0.0,5.10416666666667,2.83111111111111,5.10416650772095,0.11322183907032,3.76923084259033,208.127994537354,467.506134033203,56.912,6.0,0.333333333333333,4.0,0.81649661064148,15.9989681243896,4.0,0.0,1.2418,0.25,0.107248842716217,0.353553384542465 +InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,0.079056940972805,131.57,0.142368093132973,11.9989995956421,0.0449089035391808,1.09899997711182,12.0714285714286,0.0748838111758232,1.0,0.0663094148039818,0.0,5.77777777777778,3.96,5.77777767181396,-0.178969472646713,3.96000003814697,208.157998085022,384.117828369141,55.1635,5.0,0.285714285714286,1.0,0.992799282073975,31.9720726013184,5.0,0.721124768257141,1.9203,0.151374712586403,0.228400766849518,0.232307806611061 +InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.0,54.57,0.640967607498169,11.9985628128052,0.037578247487545,1.60500001907349,14.0,0.0,0.0,0.0,0.0,8.32,7.04,8.31999969482422,-0.0550851002335548,7.03999996185303,273.394994735718,429.921752929688,57.6225,0.0,0.692307692307692,6.0,0.926776707172394,34.9710578918457,4.0,0.0,2.8607,0.0,0.4540795981884,0.0 +InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,12.53,0.23952342569828,11.997163772583,0.0498680770397186,-0.189999997615814,1.33333333333333,0.0,0.0,0.0,0.0,0.222222222222222,0.0,0.222222223877907,0.0,0.0,40.0209989547729,215.068954467773,10.819,0.0,0.0,1.0,0.0,15.9974164962769,1.0,0.0,0.0166,0.0,0.0920329913496971,0.0 +InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.0,44.45,0.296212822198868,11.9971828460693,0.0428480468690395,1.72099995613098,6.0,0.0,1.0,0.0,0.0,5.0,5.33333333333333,5.0,-0.00359480432234704,5.33333349227905,94.1180000305176,374.056427001953,30.09,0.0,0.4,1.0,0.0,31.9742794036865,2.0,0.0,1.2752,0.0,0.278419822454453,0.0 +InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,0.0,181.28,1.05845701694489,,0.0304906964302063,6.52899980545044,24.638671875,0.0801875367760658,0.0,0.0944978967308998,0.0,10.7448015122873,6.75,10.7448015213013,-0.116598188877106,6.75,416.285992622375,657.295593261719,111.5428,18.0,0.21875,0.0,3.19487428665161,,3.0,0.679617702960968,6.0215,0.23814482986927,,0.329094469547272
\ No newline at end of file |