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

SMILES,MDEC-13,Kier1,ATSm1,TopoPSA,ATSc2,geomShape,ATSc3,Kier2,Kier3,ATSc4,ATSm4,ATSc5,khs.ssCH2,fragC,C2SP2,ATSm5,khs.dsN,C2SP3,khs.sssN,SCH-6,SC-3,MDEC-33,MDEC-22,VCH-6,SCH-7,SC-5,VCH-7,MDEC-23,MDEN-23,ATSc1
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,6.69421482086182,10.0,0.0,0.0,0.846294403076172,0.0,2.93877553939819,1.38271605968475,0.0,12.0,0.0,0.0,271.0,8.0,6.0,0.0,0.0,0.0,0.16666667163372,0.333333343267441,1.0,11.6786317825317,0.0555555559694767,0.235702261328697,0.0833333358168602,0.0641500279307365,8.59655952453613,0.0,0.0
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%29,1.34123075008392,13.4320983886719,27.3055934906006,132.679992675781,-0.289541035890579,,0.0506628677248955,5.76000022888184,3.48444437980652,0.0501368045806885,27.7674541473389,-0.079084500670433,0.0,353.079986572266,0.0,31.497220993042,1.0,4.0,0.0,0.287457466125488,1.44570577144623,3.38654565811157,1.31037068367004,0.107108667492867,0.464041620492935,0.25,0.111772589385509,5.87101554870605,0.338061690330505,0.487411707639694
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%29,1.14585161209106,16.3718814849854,24.8978157043457,,-0.437883675098419,0.83175277709961,0.233544304966927,7.85204076766968,5.37890625,-0.115356504917145,27.0650539398193,0.0390556156635284,1.0,916.090026855469,5.0,23.7369327545166,1.0,0.0,1.0,0.318041384220123,1.5206207036972,1.67667174339294,3.02566862106323,0.0650428757071495,0.419897556304932,0.16666667163372,0.0592920705676079,7.10510301589966,1.15010142326355,0.573145031929016
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0,13.4320983886719,55.5637664794922,0.0,-0.0231912191957235,0.83266407251358,-0.0690544322133064,5.32544374465942,2.55999994277954,0.0268668755888939,75.5591125488281,0.0075004892423749,0.0,257.049987792969,10.0,51.1818656921387,0.0,0.0,0.0,0.12359693646431,1.32092034816742,9.33325862884521,3.83851957321167,0.0448895953595638,0.374108165502548,0.595967054367065,0.147867605090141,12.614465713501,0.0,0.142714470624924
InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,3.20000004768372,6.54893827438354,32.7599983215332,-0.100388512015343,0.607325255870819,-0.0761098116636276,1.0,0.639999985694885,0.0379717871546745,3.10656094551086,0.0,2.0,101.019996643066,0.0,0.0,0.0,1.0,0.0,0.0,0.20412415266037,0.0,0.5,0.0,0.0,0.0,0.0,2.0,0.0,0.277053087949753
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%29,1.17348229885101,13.4320983886719,20.0433826446533,82.25,-0.294875830411911,0.65050858259201,0.26962611079216,5.32544374465942,2.29072308540344,-0.326041221618652,35.3180313110352,0.146636709570885,1.0,628.049987792969,5.0,35.7520942687988,,1.0,,0.150174587965012,1.29103946685791,2.67269611358643,6.94562911987305,0.0445750132203102,0.25716707110405,0.635379731655121,0.0474097840487957,7.5181999206543,0.0,0.415953427553177
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%29,1.15627098083496,14.4099721908569,23.3122978210449,130.470001220703,-0.278917700052261,,-0.194182813167572,6.43787002563477,3.99583768844604,0.37240868806839,26.7286186218262,-0.220335140824318,1.0,423.089996337891,0.0,24.9544887542725,1.0,3.0,0.0,0.287457466125488,1.44570577144623,3.08133912086487,0.965489387512207,0.0568648241460323,0.474854648113251,0.25,0.0589754469692707,5.45638656616211,0.512992799282074,0.610772609710693
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%29,1.68686532974243,11.0769233703613,16.0433826446533,,-0.299251973628998,0.693322777748108,0.287440985441208,4.02216053009033,1.77514791488647,-0.339137047529221,27.3180313110352,0.154155761003494,2.0,469.049987792969,0.0,22.7555408477783,2.0,2.0,0.0,0.0481125228106976,1.22130084037781,1.5,0.5,0.0125000001862645,0.212378948926926,0.537457466125488,0.0339611135423183,2.38110160827637,0.0,0.408514112234116
InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.0,6.125,9.85443305969238,44.7000007629395,-0.061790119856596,0.509001314640045,-0.030154749751091,3.11111116409302,1.79999995231628,0.0311528146266937,8.35654258728027,-0.0345791764557362,4.0,233.039993286133,0.0,4.02417182922363,1.0,0.0,1.0,0.102062076330185,0.20412415266037,0.0,3.30192732810974,0.0559016987681389,0.0721687823534012,0.0,0.025000000372529,0.0,1.15470051765442,0.134822562336922
InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.0,7.11111116409302,17.4327297210693,52.0400009155273,-0.0120040671899915,0.60877937078476,-0.0129032032564282,2.72222232818604,1.70414197444916,-0.00937795545905828,14.9282035827637,-0.00886305514723063,0.0,184.029998779297,6.0,8.72638034820557,0.0,0.0,0.0,0.0680413842201233,0.760079681873322,1.65096366405487,1.65096366405487,0.0240562614053488,0.20412415266037,0.16666667163372,0.0550550147891045,5.85380077362061,0.0,0.0605827607214451
InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,0.25,10.0833330154419,13.4944448471069,32.6699981689453,-0.0352137945592403,0.730044305324554,0.0282875541597605,5.61224508285522,4.0,-0.020195335149765,12.9965543746948,-0.00795106776058674,2.0,444.029998779297,5.0,8.83064746856689,1.0,1.0,1.0,0.102062076330185,0.492799282073975,0.0,9.56307411193848,0.0320750139653683,0.0721687823534012,0.0,0.0226804614067078,4.44554471969604,1.0,0.0649356469511986
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%2C3-4H2,0.0,14.4099721908569,56.8876953125,62.6800003051758,-0.194331899285316,0.96532541513443,-0.0395347066223621,5.17479181289673,2.65927982330322,-0.0138863427564502,90.4400482177734,0.00565024605020881,2.0,478.079986572266,2.0,42.1304550170898,0.0,2.0,1.0,0.347716152667999,2.13230037689209,4.4615421295166,3.96540641784668,0.184332758188248,0.615596115589142,1.06674861907959,0.278502225875854,6.99928522109985,0.0,0.508817732334137
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%2C15-18H2,0.0,14.9173555374146,22.9888896942139,138.220001220703,-0.0702592208981514,0.664173722267151,0.0397100225090981,5.32525968551636,2.20320010185242,-0.111594177782536,45.6509590148926,-0.188921749591827,0.0,776.059997558594,10.0,47.5290069580078,0.0,0.0,0.0,0.148148149251938,1.77215361595154,20.4354267120361,1.72610878944397,0.0572916679084301,0.510129749774933,0.64494389295578,0.13378694653511,12.835376739502,0.0,0.319388926029205
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,1.5,8.10000038146973,122.962066650391,38.689998626709,-0.232230767607689,0.485542684793472,-0.0793997123837471,3.40828394889832,1.99111115932465,0.088327907025814,38.2523918151855,0.0226432234048843,2.0,351.040008544922,0.0,27.2384014129639,0.0,2.0,0.0,0.151374712586403,0.70412415266037,1.65096366405487,0.5,0.050458237528801,0.267528623342514,0.16666667163372,0.108646027743816,2.94168281555176,0.0,0.448450475931168
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%2C1H3,1.4816472530365,13.0050001144409,19.9089260101318,40.5400009155273,-0.0559106990695,0.839925944805145,-0.0341699831187725,5.17479181289673,2.40000009536743,0.0136532988399267,31.4352073669434,-0.0104576088488102,1.0,783.030029296875,8.0,24.660737991333,0.0,1.0,1.0,0.37359693646431,1.29794895648956,5.9316611289978,9.72837352752686,0.153896108269691,0.619346439838409,0.480313450098038,0.218667790293694,17.9952964782715,0.0,0.167921483516693
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%2C1-4H3,3.53208184242249,26.0357151031494,31.0978755950928,52.5999984741211,-0.3643958568573,0.94630342721939,0.196051120758057,15.7889270782471,10.053539276123,-0.035453774034977,42.6492881774902,-0.322182655334473,10.0,3600.0400390625,4.0,43.9776573181152,0.0,8.0,0.0,0.0833333358168602,1.15181839466095,5.00828838348389,16.3074645996094,0.0277777779847383,0.096225045621395,0.248005643486977,0.0277777779847383,19.6782150268555,0.0,0.544975399971008
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%29,0.0,10.5155553817749,21.5677051544189,105.199996948242,-0.104584738612175,0.613473117351532,0.0515047647058964,4.67999982833862,2.53439998626709,-0.00813751015812159,22.1403484344482,0.00181239494122565,1.0,659.049987792969,5.0,17.3366813659668,0.0,1.0,0.0,0.234708055853844,0.826132595539093,2.18224716186523,4.25141477584839,0.172115340828896,0.359116762876511,0.0833333358168602,0.193159401416779,9.28654956817627,0.0,0.133217498660088
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%29,6.7122049331665,18.7810649871826,33.5311241149902,93.4100036621094,-0.277344197034836,0.897500991821289,-0.0490234531462193,8.13148307800293,4.06559991836548,-0.0712273344397545,51.0500640869141,0.132629066705704,1.0,1657.06994628906,8.0,45.5007095336914,0.0,0.0,0.0,0.315235257148743,1.67072820663452,7.65446805953979,2.40337419509888,0.113149493932724,0.642931520938873,0.472201973199844,0.189652025699615,11.2818155288696,0.0,0.588057518005371
InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.0,3.0,12.2147979736328,0.0,-0.105048194527626,0.441765785217285,0.0242806822061539,2.0,0.0,0.0,0.0,0.0,1.0,10.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.161535024642944
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%2C2H3,2.30957436561584,15.5232000350952,23.5489387512207,40.4599990844727,-0.0505571849644184,0.911016583442688,-0.0219985377043486,5.25,2.11111116409302,0.00659458059817553,48.3246421813965,0.0084612900391221,6.0,1939.02001953125,4.0,37.328369140625,0.0,6.0,0.0,0.459775775671005,2.3372950553894,6.63197565078735,12.3649597167969,0.347061187028885,1.06862235069275,1.22124040126801,0.712453961372375,21.3989067077637,0.0,0.14064534008503
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,8.0,54.2765197753906,0.0,-0.109680347144604,0.592920899391174,-0.146240457892418,1.75,2.22222232818604,0.109680347144604,78.4147796630859,0.0,0.0,7.05999994277954,0.0,0.0,0.0,0.0,0.0,0.0,2.5,0.0,0.0,0.0,0.0,2.25,0.0,0.0,0.0,0.292480915784836
InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.200000002980232,10.0,13.0433835983276,69.9700012207031,-0.126329034566879,0.437176257371902,0.0493883118033409,5.76000022888184,7.0,-0.0204417463392019,9.660737991333,-0.0723515152931213,3.0,271.049987792969,0.0,7.32864665985107,1.0,2.0,1.0,0.0,0.696923434734344,0.0,2.38110160827637,0.0,0.0,0.0,0.0,1.65096366405487,1.0,0.254600375890732
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0,6.125,9.54893779754639,40.4599990844727,-0.0249763056635857,0.462202519178391,-0.0598856881260872,2.51999998092651,1.48760330677032,0.0249763056635857,10.1028366088867,-0.000886865018401295,0.0,140.020004272461,6.0,2.66418385505676,,0.0,,0.0833333358168602,0.471404522657394,1.0,3.96540641784668,0.0277777779847383,0.16666667163372,0.16666667163372,0.0248451996594667,4.29827976226807,0.0,0.121545106172562
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%2C1-5H3,7.87068605422974,23.2806129455566,32.0068016052246,96.3000030517578,-0.424937665462494,0.868225872516632,-0.018900953233242,9.66686534881592,4.95074367523193,0.0220991708338261,54.3528060913086,-0.0283710695803165,4.0,2779.07006835938,2.0,47.5783386230469,0.0,4.0,1.0,0.383276641368866,2.46021509170532,7.24357318878174,4.49389934539795,0.225366085767746,0.594116032123566,1.49619376659393,0.301487296819687,12.5630760192871,0.0,0.83043783903122
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InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0,6.125,16.0727424621582,,-0.0649667978286743,0.795129299163818,0.0126920975744724,3.11111116409302,1.79999995231628,-0.046887319535017,11.2358455657959,0.050220463424921,1.0,140.020004272461,2.0,7.39401006698608,0.0,0.0,0.0,0.102062076330185,0.20412415266037,0.0,4.94145393371582,0.0248451996594667,0.0721687823534012,0.0,0.0175682101398706,3.49413561820984,0.0,0.128436282277107
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InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.0,6.125,11.0433835983276,58.9700012207031,-0.255623072385788,0.564639210700989,0.192991003394127,2.51999998092651,1.25,-0.156677961349487,9.60148525238037,0.0461367107927799,2.0,88.0500030517578,0.0,4.88103008270264,1.0,0.0,1.0,0.201184466481209,0.402368932962418,0.0,1.0,0.0390463136136532,0.16666667163372,0.117851130664349,0.0166666675359011,1.0,1.0,0.346346616744995
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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%2C1H3,2.4911732673645,15.2702331542969,27.6468143463135,74.2200012207031,-0.403350263834,0.540223717689514,0.186422064900398,5.5,2.08284020423889,-0.369152694940567,50.6418380737305,0.407056391239166,2.0,1343.06005859375,5.0,53.1858177185059,0.0,3.0,0.0,0.661460280418396,1.71298611164093,21.3672943115234,2.52726197242737,0.285692662000656,1.16455733776093,0.563091933727264,0.383012443780899,16.7302055358887,0.0,0.762819945812225
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InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.0,12.4567470550537,17.4399528503418,104.080001831055,-0.0140925543382764,0.759042322635651,-0.0334786921739578,5.10416650772095,2.83111119270325,0.0145832905545831,26.0494575500488,0.00270501663908362,0.0,721.039978027344,10.0,16.9971122741699,0.0,0.0,0.0,0.136082768440247,1.27614235877991,5.26933193206787,5.46963167190552,0.0481125228106976,0.350732952356339,0.416666656732559,0.0796118155121803,15.0080585479736,0.0,0.0679397881031036
InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.5,5.0,6.90892601013184,53.310001373291,-0.229266658425331,0.491264581680298,0.142307981848717,2.25,4.0,-0.0428490415215492,2.49827718734741,0.0,0.0,61.0299987792969,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.259615421295166
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,6.125,9.49444484710693,32.6699981689453,-0.0322024784982204,0.515828371047974,0.0296408515423536,3.11111116409302,1.79999995231628,-0.0211913622915745,8.16273975372314,-0.00503975944593549,5.0,268.029998779297,0.0,3.83036923408508,1.0,3.0,1.0,0.102062076330185,0.20412415266037,0.0,6.08364343643188,0.079056940972805,0.0721687823534012,0.0,0.0353553406894207,0.0,1.0,0.0583950057625771
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,12.0714282989502,37.3448333740234,51.3800010681152,-0.399710416793823,0.719819486141205,0.346750259399414,5.77777767181396,3.27272725105286,-0.089303694665432,31.7766342163086,-0.291282176971436,7.0,659.070007324219,0.0,36.2866058349609,0.0,1.0,1.0,0.0883883461356163,0.946923434734344,0.0,6.77558326721191,0.0484365150332451,0.139419376850128,0.27629292011261,0.0414355918765068,0.0,0.5,0.475796908140182
InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.0,10.0,14.1778402328491,114.050003051758,-0.181469455361366,0.891955614089966,0.0542981773614883,4.76033067703247,4.48000001907349,0.00625451374799013,13.3490324020386,-0.226648956537247,1.0,106.069999694824,0.0,12.9294204711914,1.0,0.0,1.0,0.0,0.90824830532074,0.333333343267441,0.0,0.0,0.0,0.16666667163372,0.0,1.41421353816986,1.0,0.38000077009201
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InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.0,5.14285707473755,8.54893779754639,33.3699989318848,-0.106095008552074,,-0.0934500396251678,2.34375,1.1851851940155,0.107042357325554,5.10656118392944,-0.0386559516191483,1.0,127.019996643066,0.0,2.66418385505676,0.0,3.0,0.0,0.102062076330185,0.20412415266037,0.0,3.30192732810974,0.0277777779847383,0.102062076330185,0.0,0.0124225998297334,2.82842707633972,0.0,0.262317299842834
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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%29,1.19389832019806,12.4567470550537,17.1344566345215,32.5900001525879,-0.0749018043279648,0.419764131307602,0.0134195536375046,6.07438039779663,3.76923084259033,-0.00085377017967403,20.6644630432129,-0.00292302411980927,0.0,660.02001953125,10.0,17.8303699493408,1.0,0.0,0.0,0.185395404696465,0.945705771446228,2.00414514541626,12.7816572189331,0.0598527938127518,0.165963649749756,0.0833333358168602,0.0423489958047867,12.6058540344238,0.0,0.131079733371735
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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%29,0.0,12.4567470550537,25.1166439056396,125.0,-0.098772220313549,0.906911849975586,0.037061370909214,5.55765581130981,3.02972650527954,-0.0191033855080605,27.4687175750732,0.00737108942121267,1.0,601.070007324219,5.0,22.6650505065918,0.0,1.0,0.0,0.234708055853844,1.03745746612549,2.18224716186523,4.25141477584839,0.106834717094898,0.323895931243896,0.25,0.114541046321392,9.28654956817627,0.288675129413605,0.174915611743927
InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.0,15.0,23.0501861572266,130.110000610352,-0.230479955673218,0.647103667259216,0.141419127583504,8.18685150146484,10.2857141494751,0.00772737246006727,18.8704147338867,-0.194886401295662,2.0,151.119995117188,0.0,20.9774398803711,0.0,1.0,0.0,0.0,1.42886900901794,0.0,0.5,0.0,0.0,0.0,0.0,2.0,0.0,0.397429376840591
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%29,2.87610626220703,42.1487617492676,77.0734558105469,194.729995727539,-0.462437689304352,0.78441995382309,0.104948818683624,18.2975158691406,11.5200004577637,-0.0123328743502498,102.32585144043,0.0143486065790057,4.0,6099.14013671875,24.0,99.3236923217773,0.0,1.0,2.0,0.416666656732559,6.21711492538452,9.47722816467285,0.0,0.143186122179031,0.483413755893707,1.63237142562866,0.182125136256218,47.9925193786621,0.0,0.773475348949432
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InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.0,8.10000038146973,12.9888906478882,65.3399963378906,-0.0815860629081726,0.51672500371933,0.107379138469696,4.0,2.28571438789368,-0.100789979100227,13.7130851745605,0.0290541704744101,4.0,234.059997558594,0.0,9.46347427368164,2.0,1.0,2.0,0.0833333358168602,0.40824830532074,0.0,3.53277564048767,0.0500000007450581,0.117851130664349,0.0,0.0447213612496853,0.0,2.30940103530884,0.127787634730339
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InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.333333343267441,6.125,9.13445663452148,20.3099994659424,-0.108138963580132,0.919003367424011,0.0549030713737011,2.51999998092651,1.25,-0.0361551567912102,7.99627590179443,-0.00230040540918708,3.0,233.020004272461,0.0,3.33209204673767,0.0,2.0,1.0,0.201184466481209,0.402368932962418,0.0,3.30192732810974,0.0779184103012085,0.16666667163372,0.117851130664349,0.0509087592363358,2.37841415405273,0.0,0.183382913470268
InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.0,6.69421482086182,22.6154937744141,79.9300003051758,-0.0670983344316483,0.888860642910004,0.0322421565651894,2.55999994277954,1.24099719524384,-0.00359984207898378,18.011510848999,-0.000906560278963298,0.0,234.029998779297,6.0,11.1755409240723,0.0,0.0,0.0,0.315641134977341,0.622008442878723,1.88988161087036,3.96540641784668,0.248425260186195,0.398271471261978,0.0833333358168602,0.27322855591774,5.24148273468018,0.0,0.0788777470588684
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%2C1-6H2,0.0,20.0,75.0248107910156,54.5699996948242,-0.591778993606567,0.827492594718933,0.283053666353226,10.6875,7.55555534362793,0.154575809836388,68.7642059326172,-1.01828718185425,6.0,776.109985351562,0.0,98.7882614135742,0.0,3.0,0.0,0.0,1.5391491651535,0.75,3.1143274307251,0.0,0.0,0.0,0.0,6.15591335296631,0.0,0.877433478832245
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%2C1-3H3,1.19216275215149,33.0,37.6468124389648,78.9000015258789,-0.474552631378174,0.957238674163818,0.0470855385065079,25.1036739349365,23.5102043151855,0.157544001936913,40.2019500732422,-0.254329353570938,20.0,5668.06005859375,0.0,41.423755645752,0.0,19.0,0.0,0.0,1.07014954090118,1.60789358615875,0.0,0.0,0.0,0.0,0.0,14.6694717407227,0.0,0.829734861850739
InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0,11.484375,15.7199764251709,52.0400009155273,-0.0120241148397326,0.712593555450439,-0.00719576934352517,5.36507940292358,3.5,0.00160848628729582,18.6647415161133,0.0099826417863369,1.0,690.02001953125,10.0,12.3323707580566,0.0,1.0,0.0,0.16666667163372,0.98559856414795,1.53261888027191,11.8767204284668,0.0555555559694767,0.284517794847488,0.0,0.0713587254285812,14.3116302490234,0.0,0.0341497547924519
InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.894427180290222,10.0,12.2689142227173,52.9000015258789,-0.0523344874382019,0.585128366947174,-0.013336262665689,5.76000022888184,5.53086423873901,0.0171087086200714,10.8823909759521,-0.0517173931002617,2.0,351.040008544922,1.0,10.8821125030518,1.0,1.0,1.0,0.0,0.61237245798111,0.0,1.65096366405487,0.0,0.0,0.0,0.0,1.31037068367004,1.0,0.149139165878296
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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%29,3.82938742637634,17.3553714752197,37.469409942627,99.0199966430664,-0.270260214805603,0.794741094112396,0.112469278275967,8.0222225189209,5.28979587554932,-0.148052766919136,43.0176963806152,0.0131403030827641,2.0,1180.06994628906,4.0,42.5695838928223,1.0,1.0,0.0,0.136082768440247,1.69999074935913,6.06963872909546,2.64142823219299,0.0535190440714359,0.348461717367172,0.232307806611061,0.141539007425308,10.0409135818481,0.0,0.461895674467087
InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.0,10.5155553817749,14.7199764251709,24.0599994659424,2.0498780941125e-05,0.343169569969177,-0.0190107207745314,5.77777767181396,3.59183669090271,-0.00110895384568721,16.3294811248779,0.00349704502150416,0.0,547.02001953125,12.0,10.9971113204956,0.0,0.0,0.0,0.20412415266037,0.40824830532074,0.333333343267441,12.7378730773926,0.0641500279307365,0.144337564706802,0.0,0.0320750139653683,7.16293048858643,0.0,0.0307658463716507
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%2C1H3,1.29320466518402,11.1111106872559,16.7199764251709,,-0.0383247584104538,0.778225958347321,-0.00582101196050644,4.34911251068115,1.76454293727875,0.00149461149703711,27.9971122741699,-0.0138339251279831,1.0,784.02001953125,10.0,23.6647415161133,0.0,0.0,0.0,0.378179311752319,0.969088971614838,5.29611921310425,8.96037006378174,0.136147990822792,0.731359124183655,0.277777791023254,0.220315843820572,16.0852966308594,0.0,0.0798927396535873
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,3.20000004768372,5.77446889877319,9.22999954223633,-0.0895852074027061,0.294995725154877,0.00557419145479798,1.44000005722046,0.639999985694885,0.0,0.0,0.0,4.0,149.009994506836,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,4.24264049530029,0.0,0.0,0.0,0.0,0.0,0.0,0.168022021651268
InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,2.0,5.0,6.13445711135864,32.5900001525879,0.00615544570609927,0.625977337360382,-0.012196091003716,2.25,4.0,-0.00618324382230639,2.66418385505676,0.0,0.0,101.019996643066,1.0,0.0,1.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0244477801024914
InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.0,5.0,7.26891422271729,60.1599998474121,-0.026994975283742,0.668206810951233,-0.0670321434736252,2.25,4.0,0.0252034142613411,3.10693192481995,0.0,1.0,44.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.137647420167923
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%29,0.400000005960464,14.0,16.6289024353027,65.2600021362305,-0.169192403554916,0.913398385047913,0.149410620331764,9.55102062225342,7.03999996185303,-0.123417653143406,18.0727481842041,0.0534450300037861,6.0,842.049987792969,0.0,17.3213233947754,2.0,4.0,1.0,0.0,0.402368932962418,0.0,4.72176742553711,0.0,0.0,0.117851130664349,0.0,2.0800838470459,1.41421353816986,0.207670852541924
InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,0.0,9.09090900421143,14.0433835983276,80.3899993896484,-0.0101671973243356,0.588638544082642,-0.0268464889377356,3.59999990463257,2.21453285217285,0.00350089464336634,17.2107582092285,-0.0597781948745251,0.0,179.050003051758,6.0,10.3528184890747,0.0,0.0,0.0,0.0680413842201233,0.971404492855072,1.65096366405487,1.65096366405487,0.0240562614053488,0.175366476178169,0.333333343267441,0.0354054644703865,5.85380077362061,0.0,0.135392814874649
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%2C1H3,2.41710042953491,14.9173555374146,23.4578647613525,68.2799987792969,-0.0666496306657791,0.733690202236176,0.0117470845580101,5.65289258956909,2.390625,-0.0187786258757114,43.649845123291,-0.213257566094398,0.0,581.049987792969,9.0,45.0296783447266,0.0,0.0,0.0,0.175925925374031,1.58440625667572,13.8563365936279,5.15518665313721,0.0642361119389534,0.422030478715897,0.627484321594238,0.12639494240284,15.9953508377075,0.0,0.309093177318573
InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,13.4320983886719,25.3966674804688,94.5599975585938,-0.058704674243927,0.494865238666534,-0.00752085261046886,5.32544374465942,3.0625,0.00279146619141102,36.000617980957,-0.00862005166709423,0.0,628.049987792969,12.0,26.3286762237549,0.0,0.0,0.0,0.16666667163372,1.77670896053314,1.53261888027191,8.69190216064453,0.0555555559694767,0.25,0.622008442878723,0.0802477896213531,12.3619976043701,0.0,0.185845866799355
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,5.0,5.77446889877319,20.2299995422363,-0.0160443913191557,0.981486797332764,-0.0193052291870117,1.0,,0.0,0.0,0.0,0.0,176.009994506836,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0706992447376251
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%29,0.0,10.5155553817749,23.89111328125,,-0.137584418058395,0.614595472812653,-0.0876747146248817,4.24489784240723,2.34319519996643,0.171102777123451,24.183687210083,-0.111493550240993,0.0,259.079986572266,3.0,20.3844223022461,0.0,0.0,0.0,0.321975260972977,1.12200844287872,2.52506470680237,1.0,0.123244717717171,0.435857951641083,0.25,0.120738692581654,3.69772696495056,0.365148365497589,0.307073175907135
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%29,4.29891729354858,19.7530860900879,36.1706161499023,68.5299987792969,-0.299468994140625,0.566083490848541,0.0724994912743568,8.34714031219482,4.13527965545654,-0.00458543980494142,49.3911361694336,-0.069588765501976,1.0,1425.06005859375,10.0,47.6015815734863,0.0,2.0,1.0,0.38864454627037,1.97197377681732,11.2252759933472,7.02961397171021,0.177121207118034,0.748911738395691,0.459564566612244,0.298699021339417,21.5080966949463,0.0,0.554041504859924
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%2C1-2H3,3.48040437698364,13.4320983886719,17.7199764251709,52.0400009155273,-0.0147955995053053,0.719557583332062,0.000489473110064864,5.76000022888184,3.48444437980652,-0.00644512753933668,24.9971122741699,0.0137159964069724,1.0,1024.02001953125,8.0,16.3323707580566,0.0,1.0,0.0,0.136082768440247,1.35105729103088,4.50854015350342,7.25204372406006,0.0481125228106976,0.368390560150146,0.333333343267441,0.109910994768143,15.8385400772095,0.0,0.0351389832794666
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%29,2.71982383728027,23.6586894989014,38.4766311645508,,-0.293794274330139,0.767956435680389,0.0812971889972687,11.0394811630249,7.57119989395142,-0.0776382759213448,49.3816108703613,0.0369256027042866,5.0,3032.080078125,7.0,41.2761383056641,1.0,1.0,0.0,0.293633610010147,2.81377935409546,3.83851146697998,8.37185859680176,0.0920459628105164,0.5838942527771,0.550863802433014,0.169249266386032,15.060097694397,0.0,0.532957494258881
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%29,2.44948983192444,10.1730108261108,16.079963684082,,-0.0549320131540298,0.583987653255463,0.000202594863367267,3.78559994697571,1.6457142829895,-0.0541762560606003,25.3294811248779,0.0489830821752548,1.0,814.030029296875,5.0,21.7170867919922,0.0,3.0,0.0,0.350916475057602,1.10490465164185,7.79327058792114,4.28426074981689,0.163430035114288,0.691662490367889,0.247525274753571,0.286269396543503,10.8581981658936,0.0,0.134582966566086
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%2C1-4H3,3.77033662796021,16.3718814849854,21.079963684082,30.3299999237061,-0.121314816176891,0.862822711467743,0.0172865353524685,7.31985712051392,4.25,0.0107605876401067,31.3294811248779,-0.00618466874584556,0.0,1384.03002929688,11.0,24.9971122741699,0.0,0.0,2.0,0.16666667163372,1.52578341960907,3.34162521362305,8.69190216064453,0.0555555559694767,0.19245009124279,0.52578341960907,0.0526229776442051,15.6241292953491,0.0,0.196440890431404
InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,1.15470051765442,8.0,10.2689142227173,49.7400016784668,-0.0550663843750954,0.736330568790436,-0.0354104600846767,3.9375,5.0,0.0175745915621519,7.55002069473267,-0.0552095547318459,1.0,169.039993286133,1.0,6.38383531570435,1.0,0.0,1.0,0.0,0.696923434734344,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.198614105582237
InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,5.4989185333252,8.10000038146973,10.3599882125854,26.0200004577637,-0.00826219841837883,0.470836490392685,0.00457697361707687,2.93877553939819,1.75,-0.00885003712028265,13.664740562439,0.00672930618748069,0.0,439.010009765625,3.0,7.16618537902832,0.0,0.0,0.0,0.0555555559694767,0.952529728412628,3.53277564048767,0.5,0.020833333954215,0.222222223877907,0.272165536880493,0.0745281279087067,5.11154460906982,0.0,0.0178787317126989
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0,4.16666650772095,7.43995237350464,59.939998626709,-0.117957346141338,0.610322535037994,0.0580769814550877,1.63265311717987,0.979591846466064,-0.0119623141363263,2.52617335319519,0.0,1.0,114.040000915527,0.0,0.0,0.0,0.0,0.0,0.144337564706802,0.288675129413605,0.0,0.0,0.0220970865339041,0.0,0.0,0.0,0.5,0.0,0.143685355782509
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%2C7H2,0.0,11.1111106872559,17.9089260101318,34.1399993896484,-0.0017831166042015,0.93446034193039,-0.0184863768517971,4.34911251068115,1.96604943275452,-0.00601186463609338,26.660737991333,0.00415763026103377,1.0,489.029998779297,8.0,20.660737991333,0.0,1.0,0.0,0.37359693646431,1.10549890995026,5.14592981338501,9.72837352752686,0.153896108269691,0.619346439838409,0.358304977416992,0.218667790293694,17.1613941192627,0.0,0.0602665618062019
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,5.0,35.8510131835938,0.0,-0.140445277094841,0.632967114448547,0.0526669770479202,1.0,,0.0,0.0,0.0,0.0,4.03999996185303,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.175556600093842
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%29,1.15470051765442,14.0625,27.3771915435791,,-0.517523109912872,0.555700182914734,0.146850258111954,5.55765581130981,4.42361116409302,0.208081766963005,24.7582416534424,-0.295440196990967,2.0,489.100006103516,0.0,23.6017208099365,0.0,0.0,0.0,0.219821989536285,2.4018611907959,0.5,1.31037068367004,0.0621898733079433,0.322104275226593,0.287863373756409,0.0674257501959801,2.94168281555176,0.81649661064148,0.675445020198822
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%2C1-3H3,2.57754731178284,14.4099721908569,19.079963684082,27.9599990844727,-0.0553979463875294,0.817265093326569,-0.0299194399267435,6.96320009231567,4.56599283218384,-0.00216462020762265,24.6618518829346,-0.0186564419418573,0.0,990.030029296875,11.0,18.3294811248779,2.0,0.0,1.0,0.16666667163372,1.1969233751297,1.48674774169922,7.7704873085022,0.0555555559694767,0.249296993017197,0.16666667163372,0.0650455802679062,11.0019655227661,0.365148365497589,0.149966642260551
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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%2C1-3H3,2.07432460784912,15.0588235855103,19.6833953857422,72.7200012207031,-0.107393138110638,0.839939534664154,-0.064794696867466,6.25,5.01760005950928,0.0168394390493631,25.0442943572998,0.0889349058270454,2.0,1172.0400390625,4.0,21.0993919372559,0.0,1.0,0.0,0.0680413842201233,2.36539793014526,2.94168281555176,3.61939930915833,0.0240562614053488,0.155437618494034,0.235702261328697,0.0416575223207474,10.3251247406006,0.0,0.298204928636551
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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%2C1-2H3,1.10064244270325,16.3718814849854,22.2144203186035,51.0200004577637,-0.0492496341466904,0.859240472316742,-0.0547646768391132,8.44444465637207,5.05785131454468,-0.0683171004056931,29.4922218322754,-0.0550956577062607,3.0,1220.05004882812,9.0,22.6891918182373,2.0,0.0,1.0,0.16666667163372,1.03025674819946,0.793700516223907,10.7678203582764,0.0758903026580811,0.249296993017197,0.0833333358168602,0.0660036280751228,10.000599861145,0.80820620059967,0.241781741380692
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InChI%3D1S%2FC10H16%2Fc1-8%282%2910-6-4-9%283%295-7-10%2Fh4%2C10H%2C1%2C5-7H2%2C2-3H3,3.86777687072754,8.10000038146973,10.0,0.0,-0.00237844698131084,0.641677379608154,-0.00438785087317228,3.40828394889832,2.28571438789368,0.001416519517079,11.0,0.00249123969115317,3.0,586.0,1.0,6.0,0.0,3.0,0.0,0.0833333358168602,0.788675129413605,1.31037068367004,3.30192732810974,0.0589255653321743,0.131445854902267,0.16666667163372,0.0883883461356163,7.06555128097534,0.0,0.00875798985362053
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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%29,1.34123075008392,13.4320983886719,27.6655807495117,145.570007324219,-0.198841705918312,0.971990525722504,-0.0529475137591362,5.76000022888184,3.48444437980652,0.153337508440018,30.351749420166,-0.142097905278206,0.0,353.089996337891,3.0,31.4964447021484,2.0,0.0,0.0,0.287457466125488,1.44570577144623,3.38654565811157,1.0,0.0902296081185341,0.464041620492935,0.25,0.106034249067307,3.71151256561279,0.504717230796814,0.401251345872879
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%2C17H2,0.0,15.3900003433228,20.9089260101318,52.3199996948242,-0.192517504096031,0.827004849910736,0.101118817925453,8.32320022583008,5.11999988555908,-0.101462237536907,26.4911079406738,0.0606726258993149,1.0,883.030029296875,12.0,22.2656688690186,0.0,0.0,0.0,0.185395404696465,0.811611413955688,2.19251728057861,15.8097629547119,0.0598527938127518,0.203614637255669,0.19245009124279,0.0484449155628681,12.5101585388184,0.0,0.295175641775131
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.81649661064148,9.09090900421143,13.6833953857422,43.3699989318848,-0.0755610838532448,0.82075822353363,-0.0506919026374817,4.13265323638916,2.21453285217285,-0.027259599417448,16.8783874511719,0.091019794344902,0.0,214.039993286133,6.0,14.5417680740356,0.0,0.0,0.0,0.0833333358168602,0.636082768440247,1.0,3.96540641784668,0.0277777779847383,0.107038088142872,0.20412415266037,0.0237628296017647,4.29827976226807,0.0,0.21725906431675
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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%29,0.0,45.5253982543945,93.5135040283203,385.959991455078,-0.46342945098877,0.928615927696228,0.0164154507219791,17.40234375,10.3834991455078,-0.176460549235344,136.310974121094,-0.164927661418915,0.0,4145.240234375,26.0,149.746063232422,2.0,0.0,0.0,0.368499606847763,8.41408634185791,22.3068714141846,14.0841579437256,0.133306607604027,0.840221405029297,2.30637145042419,0.261664479970932,38.9521408081055,0.0,1.23233139514923
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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%29,11.9409484863281,31.5918369293213,91.9303741455078,,-0.656767308712006,0.799515843391418,0.185972929000854,11.3126106262207,4.74542760848999,0.133059337735176,121.302955627441,-0.373438566923141,4.0,5590.10986328125,7.0,128.101608276367,1.0,6.0,2.0,0.824619114398956,4.4553074836731,21.7924346923828,7.6308388710022,0.379350036382675,1.92423570156097,1.82215714454651,0.698858499526978,28.9527835845947,1.01408660411835,0.999346673488617
InChI%3D1S%2FC7H4N2O3S%2Fc10-9%2811%297-2-1-6%2812-7%295-3-13-4-8-5%2Fh1-4H,0.0,9.55102062225342,22.1711368560791,100.089996337891,-0.1414924710989,0.906242251396179,-0.0745581761002541,4.02216053009033,2.08333325386047,0.140568628907204,19.2670211791992,-0.0615615732967854,2.0,328.059997558594,3.0,19.3852005004883,0.0,1.0,0.0,0.219416096806526,0.833333313465118,1.65096366405487,2.14426136016846,0.0778684094548225,0.389442652463913,0.25,0.0824442580342293,5.8319354057312,0.200000002980232,0.292477875947952
InChI%3D1S%2FC3H3N3O3%2Fc7-2-1-6%285-9%293%288%294-2%2Fh1H2%2C%28H%2C4%2C7%2C8%29,0.0,7.11111116409302,12.4033708572388,82.3300018310547,-0.219208955764771,0.525672793388367,0.187467262148857,2.72222232818604,1.4693877696991,-0.225979670882225,12.2935647964478,0.0636641085147858,1.0,72.0599975585938,0.0,7.98796224594116,2.0,0.0,1.0,0.260491460561752,0.6910440325737,0.5,0.0,0.0460565350949764,0.300349175930023,0.117851130664349,0.0264359842985868,1.41421353816986,1.41421353816986,0.343413174152374
InChI%3D1S%2FC7H14N2O%2Fc10-8-9-6-4-2-1-3-5-7-9%2Fh1-7H2,0.0,8.10000038146973,11.4944448471069,32.6699981689453,-0.0322740711271763,0.399571418762207,0.0289620198309422,4.76033067703247,3.11111116409302,-0.0211227033287287,13.3289251327515,-0.00434265425428748,7.0,486.029998779297,0.0,9.16273975372314,1.0,5.0,1.0,0.0,0.20412415266037,0.0,10.324803352356,0.0,0.0,0.0,0.0,0.0,1.0,0.0583857260644436
InChI%3D1S%2FC2H2F4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,6.0,12.0081768035889,0.0,-0.154796242713928,0.503897547721863,-0.161664739251137,1.63265311717987,5.33333349227905,0.112854935228825,7.50613260269165,0.0,1.0,19.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,1.56066012382507,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.407212108373642
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%2C1-2H3,2.15939807891846,15.3900003433228,20.9089260101318,44.4799995422363,-0.174412310123444,0.847118139266968,0.00921253487467766,7.69526624679565,4.5,-0.00545046851038933,27.9928302764893,-0.0432386286556721,0.0,1027.03002929688,12.0,21.4945526123047,0.0,0.0,0.0,0.151374712586403,1.03025674819946,2.779865026474,10.7442169189453,0.0518340393900871,0.286596477031708,0.0833333358168602,0.0656057596206665,15.9827899932861,0.0,0.316135227680206
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%2C1H3,2.41710042953491,13.0050001144409,19.9089260101318,60.1599998474121,-0.0760945007205009,0.849451959133148,0.00300748273730278,4.83555555343628,1.98347103595734,-0.0419346615672112,38.321475982666,-0.118898771703243,0.0,655.030029296875,9.0,34.3729400634766,0.0,0.0,0.0,0.175925925374031,1.33241188526154,13.8563365936279,5.15518665313721,0.0642361119389534,0.445511013269424,0.601001560688019,0.129106134176254,15.9953508377075,0.0,0.26698899269104
InChI%3D1S%2FC12H8Cl2%2Fc13-11-5-1-3-9%287-11%2910-4-2-6-12%2814%298-10%2Fh1-8H,0.0,10.5155553817749,29.4255065917969,0.0,-0.0164571460336447,0.726386487483978,-0.0081827798858285,4.67999982833862,2.75,-2.13390758290188e-05,25.8069496154785,0.00299776485189795,0.0,347.019989013672,10.0,21.8069496154785,0.0,0.0,0.0,0.16666667163372,0.910683631896973,2.52506470680237,9.63434886932373,0.0555555559694767,0.262891709804535,0.0833333358168602,0.0907718539237976,13.6529321670532,0.0,0.0506796278059483
InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,1.44224953651428,8.0,9.13445663452148,20.3099994659424,-0.119906604290009,0.788647055625916,0.0476569049060345,3.9375,2.8125,-0.0183780789375305,8.66418361663818,-0.00692140683531761,2.0,344.019989013672,0.0,5.66418409347534,0.0,0.0,1.0,0.0,0.5,0.0,0.5,0.0,0.0,0.16666667163372,0.0,1.0,0.0,0.195098370313644
InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,5.0,6.54893827438354,37.2999992370605,-0.0672179237008095,0.699970722198486,0.00201055174693465,4.0,4.0,-0.0898998230695724,2.66418385505676,0.0534497611224651,0.0,44.0200004577637,1.0,1.77446901798248,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.203314870595932
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%2C6H2,0.0,9.55102062225342,14.8544330596924,45.560001373291,-0.0739396959543228,0.795017421245575,0.0434379726648331,4.48148155212402,2.08333325386047,-0.054858572781086,17.8274803161621,0.0428104661405087,3.0,469.040008544922,2.0,16.0210056304932,1.0,3.0,1.0,0.253436774015427,0.469416111707687,1.0,7.57547664642334,0.111313574016094,0.286596477031708,0.136082768440247,0.10412809252739,6.88320255279541,1.0,0.138038620352745
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.5,10.0,14.1233472824097,102.690002441406,-0.0916610360145569,0.658083200454712,0.103301033377647,4.76033067703247,4.48000001907349,-0.145895257592201,13.1006908416748,0.080022431910038,0.0,106.080001831055,0.0,11.8469696044922,1.0,0.0,1.0,0.0,0.879652798175812,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.0,2.37841415405273,0.157858401536942
InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,0.0,9.2421875,15.4399518966675,53.7000007629395,-0.166599407792091,0.632970452308655,0.0858691334724426,3.53875231742859,1.546875,-0.0481136068701744,23.1880264282227,0.00713324500247836,6.0,974.039978027344,0.0,16.3570995330811,0.0,6.0,1.0,0.37359693646431,0.894173979759216,2.80396580696106,5.41658639907837,0.219020053744316,0.648104131221771,0.191638320684433,0.315344512462616,8.9062271118164,1.0,0.229221642017365
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0,6.125,16.0727424621582,26.0200004577637,-0.0123502882197499,0.606096148490906,-0.00201437715440989,2.51999998092651,1.79999995231628,-0.0010634494246915,11.2358455657959,-0.0180799681693316,0.0,140.020004272461,6.0,4.11792278289795,,0.0,,0.0833333358168602,0.577350258827209,0.333333343267441,3.30192732810974,0.0277777779847383,0.16666667163372,0.0,0.0475345477461815,5.65685415267944,0.0,0.0410009883344173
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%2C1-3H3,2.81658959388733,22.6800003051758,29.1344566345215,12.4700002670288,-0.140002518892288,0.958120465278625,-0.0517990402877331,12.0,6.76000022888184,0.134300261735916,42.2176513671875,-0.0798024237155914,3.0,2725.02001953125,15.0,44.1624603271484,0.0,1.0,1.0,0.287457466125488,1.35956633090973,6.53404712677002,28.786205291748,0.0919278040528297,0.22488921880722,0.224513411521912,0.0573041327297688,29.4478054046631,0.0,0.246040821075439
InChI%3D1S%2FC7H5NO4%2Fc9-7%2810%295-1-3-6%284-2-5%298%2811%2912%2Fh1-4H%2C%28H%2C9%2C10%29,0.0,10.0833330154419,15.4578638076782,71.4400024414062,-0.106612525880337,0.726398885250092,0.00391872506588697,4.296875,2.77777767181396,0.0082709826529026,17.989107131958,0.0267272628843784,0.0,157.050003051758,5.0,12.8229207992554,0.0,0.0,0.0,0.0833333358168602,1.0,1.31037068367004,3.30192732810974,0.0277777779847383,0.096225045621395,0.333333343267441,0.0263114888221025,7.06555128097534,0.0,0.253664493560791
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InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh2-4H%2C1H3,0.0,5.0,5.77446889877319,17.0699996948242,-0.0584019608795643,0.717680096626282,-0.0156823098659515,4.0,4.0,0.0135728493332863,2.33209204673767,-0.00878595560789108,0.0,80.0100021362305,2.0,1.33209192752838,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.138594746589661
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%29,0.791184723377228,15.8790168762207,23.5744094848633,,-0.272665917873383,0.738762736320496,0.121181190013885,7.51300716400146,3.50459718704224,-0.0286766160279512,35.0462913513184,-0.144483238458633,4.0,1696.06005859375,5.0,35.5445671081543,0.0,2.0,1.0,0.283505767583847,0.946699976921082,5.45069169998169,9.47962951660156,0.102765679359436,0.469534516334534,0.330933094024658,0.146612524986267,13.6788063049316,1.88988161087036,0.397951990365982
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%2C1-2H3,0.730296730995178,14.4099721908569,25.2077178955078,,-0.186852395534515,0.904588341712952,0.0463999025523663,7.55555534362793,4.89795923233032,0.0686743706464767,23.4705638885498,-0.135964602231979,3.0,1138.0400390625,6.0,24.8352375030518,0.0,0.0,2.0,0.20412415266037,0.945705771446228,0.333333343267441,12.4890584945679,0.108178533613682,0.117851130664349,0.0833333358168602,0.04837891086936,7.41553068161011,0.63245552778244,0.261262387037277
InChI%3D1S%2FC3H6FN3O2%2Fc4-1-2-7%286-9%293%285%298%2Fh1-2H2%2C%28H2%2C5%2C8%29,0.0,9.0,13.1309461593628,76.75,-0.13503660261631,0.729268014431,0.0543853454291821,4.83950614929199,3.55555558204651,-0.0157875139266253,12.0867547988892,-0.126832947134972,2.0,124.059997558594,0.0,10.5847434997559,1.0,0.0,1.0,0.0,0.5,0.0,1.0,0.0,0.0,0.16666667163372,0.0,0.81649661064148,1.0,0.266876935958862
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,0.0,15.3900003433228,57.5637664794922,0.0,-0.0869998782873154,0.674894511699677,-0.0154476864263415,6.18549346923828,3.98615908622742,0.012772997841239,47.5173721313477,0.0449863858520985,0.0,499.049987792969,10.0,55.3243217468262,0.0,0.0,0.0,0.16666667163372,2.37293410301208,3.34162521362305,8.69190216064453,0.0555555559694767,0.262891709804535,0.38490018248558,0.095069095492363,15.6241292953491,0.0,0.181655734777451
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%29,0.0,15.3900003433228,23.5378284454346,,-0.441086739301682,0.789045810699463,-0.143017560243607,7.13580226898193,5.11999988555908,0.321773022413254,28.5945777893066,0.0094056436792016,7.0,954.080017089844,0.0,25.8980331420898,2.0,1.0,2.0,0.136082768440247,1.56294882297516,1.19055080413818,7.38071346282959,0.0500000007450581,0.368390560150146,0.0,0.0781284347176552,7.64750289916992,0.872871577739716,0.753251075744629
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%2C1-2H3,1.0433896780014,15.0588235855103,26.9456043243408,84.4199981689453,-0.219436481595039,0.684820175170898,0.107933767139912,6.80529308319092,5.01760005950928,-0.00254242424853146,31.0499267578125,-0.132783845067024,2.0,689.070007324219,5.0,24.6576347351074,1.0,0.0,1.0,0.0833333358168602,1.77216470241547,0.333333343267441,5.03405094146729,0.0277777779847383,0.125,0.348461717367172,0.0518641658127308,5.67068290710449,1.0,0.343363165855408
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%29,4.14073944091797,23.6586894989014,47.3967666625977,166.960006713867,-0.255143344402313,0.917129874229431,-0.0102330073714256,8.859375,5.25777769088745,0.0686078891158104,68.0492248535156,-0.16289696097374,0.0,1397.10998535156,12.0,68.7629470825195,1.0,0.0,0.0,0.184249803423882,4.23710632324219,10.5928373336792,5.14318466186523,0.0666533038020134,0.438664078712463,1.18675184249878,0.149838209152222,16.8899765014648,0.0,0.590812921524048
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%2C1-6H3,13.6887922286987,33.8842163085938,51.6901969909668,0.0,-0.841692209243774,0.92593652009964,0.0111943371593952,14.6319446563721,6.43681001663208,0.250449061393738,97.4848098754883,-0.383525460958481,5.0,6389.10986328125,10.0,100.837020874023,0.0,7.0,1.0,0.492096543312073,2.90588569641113,28.4149227142334,8.723801612854,0.277948379516602,1.11555051803589,0.862055361270905,0.577194035053253,35.1200637817383,0.333333343267441,1.4899822473526
InChI%3D1S%2FC9H6N2O2%2Fc12-11%2813%298-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6H,0.0,9.55102062225342,15.2689142227173,58.7099990844727,-0.0293789822608232,0.84527325630188,-0.048154354095459,4.02216053009033,1.91999995708466,-0.031903263181448,21.5192813873291,0.0678850933909416,0.0,244.039993286133,7.0,18.100040435791,0.0,0.0,0.0,0.151374712586403,0.772165536880493,2.38110160827637,6.28816270828247,0.0455728359520435,0.24254684150219,0.259679704904556,0.0585863515734673,8.30252838134766,0.333333343267441,0.142294719815254
InChI%3D1S%2FC7H10N6O3%2Fc1-11-4-8-6%2812%282%299-15%295%2811%297%2814%2913%283%2910-16%2Fh4H%2C1-3H3,3.22147059440613,14.0625,20.4833354949951,100.230003356934,-0.250089645385742,0.817294836044312,0.109493851661682,6.07438039779663,3.02972650527954,-0.0859729424118996,29.5089302062988,0.0367477238178253,1.0,660.090026855469,0.0,29.5326690673828,2.0,1.0,3.0,0.207336157560349,1.14675068855286,2.38110160827637,0.0,0.102627165615559,0.325655966997147,0.420386165380478,0.118362203240395,1.31037068367004,3.39886260032654,0.419948488473892
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%29,1.63417851924896,13.0050001144409,19.9089260101318,49.6599998474121,-0.113865196704865,0.840208649635315,0.00148114003241062,5.17479181289673,2.40000009536743,0.000485346652567387,30.9928302764893,-0.0565390512347221,0.0,655.030029296875,9.0,27.3249225616455,1.0,0.0,0.0,0.396968424320221,1.34915363788605,8.90736103057861,7.31527996063232,0.136760577559471,0.71921294927597,0.323801517486572,0.194826200604439,17.4995098114014,0.0,0.255344897508621
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%29,2.29208898544312,19.3263893127441,32.9456062316895,107.699996948242,-0.197988972067833,0.496317356824875,0.0268295016139746,8.39273357391357,5.5,0.00239838822744787,44.6648025512695,-0.0291982628405094,0.0,1094.06994628906,12.0,39.6570434570312,2.0,0.0,0.0,0.16666667163372,2.42410349845886,3.07406187057495,8.69190216064453,0.0555555559694767,0.201184466481209,0.622008442878723,0.0730179771780968,14.4929752349854,0.0,0.417150765657425
InChI%3D1S%2FC15H32N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-14-15-17%282%2916-18%2Fh3-15H2%2C1-2H3,0.0,18.0,19.4944458007812,32.6699981689453,-0.0366798937320709,0.732941329479218,0.0339780114591122,15.0588235855103,15.0,-0.0256960652768612,16.9965553283691,-0.00233474373817444,13.0,2095.03002929688,0.0,14.6644620895386,1.0,12.0,1.0,0.0,0.288675129413605,0.0,21.215217590332,0.0,0.0,0.0,0.0,0.0,1.0,0.0618683211505413
InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,9.0,12.4033708572388,96.9800033569336,-0.131692856550217,0.612038195133209,0.0570121109485626,4.83950614929199,3.55555558204651,-0.0194794684648514,11.7955665588379,-0.117917880415916,2.0,153.059997558594,0.0,10.0438623428345,1.0,0.0,1.0,0.0,0.5,0.0,1.0,0.0,0.0,0.16666667163372,0.0,0.81649661064148,1.0,0.255220711231232
InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,1.0,5.14285707473755,7.0,0.0,-0.000488055811729282,0.517741560935974,-0.000225165713345632,2.34375,1.5,-1.5397899915115e-05,5.0,-4.88075784232933e-07,0.0,183.0,5.0,1.0,,0.0,,0.102062076330185,0.288675129413605,0.0,6.08364343643188,0.0320750139653683,0.102062076330185,0.0,0.0320750139653683,3.04182171821594,0.0,0.00145821506157517
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%2C1-4H3,6.37799167633057,22.2908096313477,31.0068016052246,93.1399993896484,-0.450433939695358,0.88938957452774,0.0119366915896535,9.46745586395264,5.51770114898682,0.0978848561644554,57.9655265808105,-0.145314767956734,5.0,2266.07006835938,3.0,56.3021469116211,0.0,3.0,1.0,0.0,2.53575944900513,7.17539262771606,5.49202013015747,0.0,0.0,1.18995404243469,0.0,14.7560434341431,0.0,0.870891332626343
InChI%3D1S%2FC2H6N2O%2Fc1-3-4%282%295%2Fh1-2H3,0.0,5.0,6.49444532394409,29.4300003051758,-0.0210136231034994,0.643978536128998,-0.0511213056743145,2.25,4.0,0.00920144189149141,2.33209204673767,0.0,0.0,80.0299987792969,0.0,0.0,1.0,0.0,0.0,,,0.0,0.0,,,,,0.0,1.0,0.125866964459419
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%29,0.0,17.0526313781738,36.3344345092773,40.5400009155273,-0.168569728732109,0.830199539661407,-0.0904469639062881,9.83364868164062,6.81656789779663,0.125722497701645,28.8810997009277,-0.0274673625826836,7.0,1102.05004882812,5.0,30.6373195648193,0.0,3.0,1.0,0.0833333358168602,0.945705771446228,0.685006737709045,15.6577882766724,0.0277777779847383,0.107038088142872,0.0833333358168602,0.0320644564926624,10.6466913223267,0.0,0.373131155967712
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%29,0.970983564853668,12.4567470550537,25.1166439056396,106.389999389648,-0.187744572758675,0.953749358654022,0.168596476316452,5.55765581130981,3.02972650527954,-0.151890367269516,29.4144744873047,0.0579595826566219,0.0,436.070007324219,4.0,25.2457790374756,2.0,0.0,1.0,0.287457466125488,1.00886201858521,2.67269611358643,3.96540641784668,0.137453347444534,0.397697448730469,0.25,0.165573254227638,5.61932992935181,1.5,0.232532426714897
InChI%3D1S%2FC4H6N2S%2Fc1-6-3-2-5-4%286%297%2Fh2-3H%2C1H3%2C%28H%2C5%2C7%29,0.5,5.14285707473755,13.847728729248,56.6199989318848,-0.149864181876183,0.648057460784912,0.0878226011991501,1.85185182094574,0.959999978542328,-0.0210218951106071,10.1755409240723,0.0,2.0,247.029998779297,0.0,0.0,0.0,0.0,1.0,0.235702261328697,0.471404522657394,0.0,1.0,0.151152268052101,0.117851130664349,0.16666667163372,0.0866025388240814,1.0,0.5,0.166126951575279
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%29,1.01626551151276,11.484375,16.9089260101318,41.8199996948242,-0.258491635322571,0.699252307415009,0.199997544288635,5.36507940292358,2.76543211936951,-0.0879223123192787,23.1587371826172,0.00060497474623844,0.0,519.030029296875,8.0,18.9928302764893,1.0,0.0,0.0,0.151374712586403,0.75809121131897,3.14734530448914,8.73702907562256,0.0518340393900871,0.251375645399094,0.136082768440247,0.0675251036882401,11.1401453018188,0.0,0.27905410528183
InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.0,6.69421482086182,12.3234071731567,38.689998626709,-0.242228090763092,0.73182600736618,0.0846905708312988,2.55999994277954,1.24099719524384,-0.0559304244816303,12.9925518035889,0.0349875167012215,1.0,199.029998779297,6.0,7.77074480056763,0.0,0.0,0.0,0.234708055853844,0.622008442878723,1.65096366405487,2.44948983192444,0.0580769516527653,0.330230087041855,0.0833333358168602,0.058547168970108,6.89817905426025,0.0,0.358482718467712
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0,5.14285707473755,14.7127532958984,0.0,-0.00822960771620274,0.436286270618439,-0.0041178073734045,2.34375,1.5,-0.000310150673612952,8.90347480773926,-1.23409672596608e-05,0.0,102.01000213623,6.0,2.95173740386963,,0.0,,0.102062076330185,0.288675129413605,0.0,6.08364343643188,0.0320750139653683,0.102062076330185,0.0,0.0363696478307247,3.04182171821594,0.0,0.0253398139029741
InChI%3D1S%2FC9H14N8S3%2Fc10-6-7%2817-20-16-6%2913-1-2-18-3-5-4-19-9%2814-5%2915-8%2811%2912%2Fh4H%2C1-3H2%2C%28H2%2C10%2C16%29%28H%2C13%2C17%29%28H4%2C11%2C12%2C14%2C15%29,0.0,16.3718814849854,41.2631645202637,220.399993896484,-0.288302630186081,0.588171660900116,0.0832501947879791,8.44444465637207,5.731529712677,0.00632217526435852,36.5402870178223,0.0171732269227505,4.0,1469.10998535156,0.0,36.0811233520508,0.0,1.0,0.0,0.367851138114929,1.21886551380157,2.12515473365784,2.40685200691223,0.284187465906143,0.308222562074661,0.117851130664349,0.277662605047226,5.34212827682495,0.0,0.400347799062729
InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.365148365497589,10.0,18.036678314209,88.620002746582,-0.100243918597698,0.784647762775421,-0.0597582273185253,5.76000022888184,5.53086423873901,0.0223692487925291,12.6070861816406,-0.0409503616392612,3.0,394.040008544922,0.0,10.4474334716797,0.0,2.0,0.0,0.0,0.569035589694977,1.0,1.65096366405487,0.0,0.0,0.235702261328697,0.0,2.40685200691223,0.0,0.267620921134949
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%29,0.0,41.6288070678711,72.9166793823242,294.459991455078,-0.212200790643692,0.945736169815063,-0.092287115752697,18.0697269439697,10.5024003982544,-0.193650022149086,112.312637329102,-0.0661605224013329,0.0,4404.18017578125,30.0,117.219635009766,5.0,0.0,0.0,0.427491962909698,5.53934621810913,18.88157081604,19.4880809783936,0.147771224379539,0.787201344966888,1.34550678730011,0.211281001567841,39.8838005065918,0.0,0.799734055995941
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%29,0.854574024677277,20.7270412445068,29.3488788604736,72.3600006103516,-0.313222765922546,0.803520321846008,0.0247021354734898,11.1111106872559,6.84297513961792,-0.06329395622015,37.1250495910645,0.0447469837963581,10.0,2831.07006835938,5.0,31.1003189086914,1.0,4.0,2.0,0.417703211307526,1.21886551380157,1.20342600345612,19.8612461090088,0.176365107297897,0.490369111299515,0.117851130664349,0.154757931828499,11.4403142929077,1.4633172750473,0.561092436313629
InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.0,11.484375,29.5244197845459,82.3300018310547,-0.282930165529251,0.579268276691437,-0.218888372182846,5.91499996185303,3.5,0.335050463676453,31.5990962982178,-0.121891334652901,8.0,814.059997558594,0.0,27.5719432830811,0.0,0.0,2.0,0.20412415266037,0.606493055820465,0.0,7.8177809715271,0.0912870913743973,0.131094351410866,0.117851130664349,0.0787234753370285,2.74635624885559,0.0,0.516918659210205
InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,2.38110160827637,5.0,5.0,0.0,-0.000482969044242054,0.597601294517517,-0.000239547895034775,2.25,4.0,-7.99172357801581e-06,2.0,0.0,0.0,124.0,1.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.00146101729478687
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%2C1-3H3,4.92707490921021,17.8111991882324,28.0068016052246,96.3000030517578,-0.375443369150162,0.771810114383698,-0.013576808385551,6.06374979019165,2.80612254142761,-0.0446508452296257,55.6848983764648,-0.0186759848147631,4.0,1798.06994628906,1.0,53.1272735595703,0.0,3.0,1.0,0.383276641368866,2.87230467796326,5.68821859359741,4.13085174560547,0.225366085767746,0.594116032123566,2.18678307533264,0.301487296819687,9.94646644592285,0.0,0.828177630901337
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,5.42161178588867,8.10000038146973,10.3599882125854,26.0200004577637,-0.00777870789170265,0.509430050849915,-0.00169519090559334,2.93877553939819,1.75,0.000671955232974142,13.498556137085,0.0014538960531354,0.0,439.010009765625,3.0,6.33237028121948,0.0,0.0,0.0,0.0555555559694767,0.942809045314789,3.30192732810974,0.333333343267441,0.020833333954215,0.222222223877907,0.333333343267441,0.0745281279087067,5.65685415267944,0.0,0.0189050417393446
InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,1.15470051765442,6.0,7.54893827438354,26.2999992370605,-0.149724051356316,0.983563959598541,0.0409824810922146,3.20000004768372,5.33333349227905,-0.0115832202136517,3.33209204673767,-0.00462126126512885,0.0,91.0199966430664,0.0,2.33209204673767,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.249892115592957
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%29,0.0,13.0,18.0068016052246,115.139999389648,-0.352232396602631,0.758642256259918,-0.24138905107975,6.45333337783813,8.33333301544189,0.63241720199585,15.3207960128784,-0.122904643416405,3.0,285.070007324219,0.0,18.9851036071777,0.0,0.0,1.0,0.0,1.42886900901794,0.75,1.5,0.0,0.0,0.0,0.0,4.32674884796143,0.0,0.722767889499664
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%29,1.74706780910492,10.1730108261108,16.4399528503418,53.7000007629395,-0.166849657893181,0.83293479681015,0.0874186158180237,3.78559994697571,1.6457142829895,-0.0502743944525719,26.5203971862793,0.00845868326723576,5.0,1159.0400390625,0.0,19.3570995330811,0.0,5.0,1.0,0.348110347986221,1.09929239749908,4.32963848114014,3.50243234634399,0.20159113407135,0.713029801845551,0.275377541780472,0.365496009588242,9.28120708465576,1.0,0.229020684957504
InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,0.0,10.0,16.0005779266357,32.6699981689453,-0.170959129929543,0.601679384708405,-0.0284761376678944,4.0,5.53086423873901,0.0863198786973953,12.530517578125,-0.113425940275192,2.0,166.059997558594,0.0,13.9435024261475,1.0,0.0,1.0,0.0,1.76478433609009,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.343220502138138
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%29,0.942809045314789,11.0,14.0433835983276,73.129997253418,-0.144698187708855,0.826529085636139,-0.0191472489386797,5.625,7.90123462677002,0.0491924658417702,10.8821125030518,-0.226598292589188,2.0,374.049987792969,0.0,10.9928302764893,1.0,2.0,1.0,0.0,1.10517168045044,0.333333343267441,1.0,0.0,0.0,0.0,0.0,2.82842707633972,1.0,0.359595775604248
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%29,0.0,19.0476188659668,28.4405288696289,107.589996337891,-0.349193751811981,0.540166974067688,0.0281930826604366,9.20918369293213,9.58579921722412,0.115501619875431,25.7217102050781,-0.260361552238464,7.0,1180.09997558594,0.0,25.2930908203125,1.0,4.0,1.0,0.16666667163372,2.66583180427551,0.598408460617065,6.35985279083252,0.0645284727215767,0.165963649749756,0.0,0.0581285208463669,5.5662636756897,1.21644043922424,0.617892742156982
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0,8.10000038146973,33.9127311706543,20.2299995422363,-0.0175785459578037,0.565333485603333,-0.0557856149971485,2.93877553939819,1.75,-0.0263081453740597,31.2385787963867,0.000335392367560416,0.0,79.0400009155273,6.0,36.3255653381348,,0.0,,0.0555555559694767,0.952529728412628,3.53277564048767,0.5,0.020833333954215,0.222222223877907,0.272165536880493,0.0801852867007256,5.11154460906982,0.0,0.150273352861404
InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,3.20000004768372,6.54893827438354,26.2999992370605,-0.147235631942749,0.536478757858276,0.0507485680282116,1.0,0.444444447755814,-0.0431030578911304,1.33209192752838,0.0,2.0,61.0200004577637,0.0,0.0,0.0,1.0,0.0,0.0,0.288675129413605,0.0,1.0,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.279180258512497
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%29,2.14426136016846,10.1730108261108,16.079963684082,,-0.0837952494621277,0.846901714801788,0.0525456219911575,3.78559994697571,1.6457142829895,-0.041881013661623,25.8280372619629,0.0148289557546377,1.0,814.030029296875,5.0,18.1909141540527,0.0,1.0,0.0,0.361111104488373,1.07690334320068,7.24288654327393,4.50879764556885,0.160207107663155,0.667927622795105,0.358304977416992,0.256880134344101,10.8201303482056,0.0,0.128570348024368
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%29,3.40380263328552,13.9591836929321,21.6289024353027,77.5400009155273,-0.12129382789135,0.90923273563385,-0.0056201908737421,5.080078125,2.49215793609619,0.0194474253803492,35.7095947265625,-0.00104729842860252,0.0,814.049987792969,7.0,23.8272018432617,1.0,0.0,0.0,0.451723903417587,2.02133393287659,4.84204006195068,3.76916909217834,0.14139948785305,0.84148120880127,0.836019217967987,0.20923838019371,11.6942844390869,0.0,0.263081818819046
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%2C1-2H3,3.99719643592834,19.3222351074219,29.8723449707031,94.8300018310547,-0.116196513175964,0.83164131641388,-0.193211480975151,6.25,2.48601984977722,0.0700110420584679,64.8661346435547,0.0207771603018045,6.0,2599.05004882812,5.0,60.4200325012207,0.0,6.0,0.0,0.42502373456955,3.17036509513855,6.86643552780151,9.15236949920654,0.33823236823082,1.11664521694183,1.78144609928131,0.772049725055695,20.1967220306396,0.0,0.522666752338409
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%29,0.0,13.9591836929321,28.5311241149902,118.680000305176,-0.155013367533684,0.952752768993378,0.0737217962741852,5.78000020980835,2.88000011444092,-0.0291728228330612,41.4958534240723,-0.0663832873106003,1.0,499.070007324219,7.0,32.5471611022949,0.0,1.0,0.0,0.274971663951874,1.3717850446701,6.07259321212769,4.70643424987793,0.148484319448471,0.544827580451965,0.414266437292099,0.181132480502129,11.3806419372559,0.400000005960464,0.281095534563065
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%2C7-10H2,0.0,17.4156379699707,33.89111328125,112.309997558594,-0.262556284666061,0.804021954536438,-0.0298000331968069,7.70914125442505,3.75887584686279,0.108117580413818,50.8839721679688,-0.129957720637321,5.0,1212.07995605469,7.0,43.5204277038574,0.0,1.0,1.0,0.377033710479736,1.43883216381073,6.07259321212769,10.957688331604,0.182595908641815,0.580272614955902,0.441638320684433,0.181140303611755,16.6691360473633,1.06365919113159,0.477977275848389
InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.0,5.0,6.90892601013184,63.3199996948242,-0.089219331741333,0.468703866004944,-0.0849447548389435,2.25,4.0,0.049066536128521,3.10693192481995,0.0,1.0,61.0299987792969,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.25019508600235
InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,2.14913988113403,8.10000038146973,12.6289024353027,63.6399993896484,-0.136895745992661,0.815289437770844,-0.0305178519338369,2.93877553939819,1.55017304420471,0.0779091194272041,14.62965965271,-0.0146015724167228,0.0,234.050003051758,0.0,9.60148525238037,0.0,0.0,0.0,0.248005643486977,0.897568464279175,0.5,0.0,0.0706449747085571,0.318447262048721,0.350732952356339,0.0652283281087875,1.41421353816986,0.81649661064148,0.240893259644508
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,0.0,13.4399995803833,105.840286254883,0.0,0.0640422403812408,0.686536431312561,-0.113140396773815,2.22222232818604,0.473372787237167,-0.516125321388245,277.422973632812,0.098790593445301,0.0,256.109985351562,0.0,257.476348876953,0.0,2.0,0.0,3.41489005088806,4.779700756073,0.0,0.0,3.85983943939209,10.5035638809204,5.76606512069702,12.4850835800171,0.0,0.0,0.537679433822632
InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,5.0,6.49444532394409,32.6699981689453,-0.041026946157217,0.953506112098694,0.0393256060779095,2.25,4.0,-0.0309791192412376,2.66418385505676,0.0,0.0,80.0299987792969,0.0,0.0,1.0,0.0,1.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0653609186410904
InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.0,11.0,18.504846572876,36.5999984741211,-0.364858984947205,0.801928579807281,0.480397492647171,3.59999990463257,1.9753086566925,-0.39861935377121,21.9867744445801,0.117924742400646,0.0,674.049987792969,0.0,12.0,0.0,0.0,3.0,0.0,1.46225047111511,0.0,0.0,0.0,0.0,1.28867518901825,0.0,0.0,0.0,0.330312192440033
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%29,1.21644043922424,11.0769233703613,15.9343976974487,17.0699996948242,-0.17573007941246,0.967833578586578,-0.0160318668931723,5.02422142028809,3.32409977912903,-0.118189662694931,17.2950038909912,0.0720535889267921,1.0,573.070007324219,0.0,16.5437164306641,2.0,1.0,1.0,0.151374712586403,1.04433107376099,2.38110160827637,0.0,0.0558150969445705,0.243120849132538,0.20412415266037,0.0539997443556786,1.31037068367004,1.59054148197174,0.41605669260025
InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,4.04143524169922,35.3107643127441,64.4323120117188,104.139999389648,-0.343497186899185,0.8490149974823,-0.219470143318176,14.6319446563721,6.95155715942383,0.23560830950737,97.0793228149414,-0.0485673546791077,13.0,6757.08984375,5.0,96.721534729004,0.0,14.0,1.0,0.508357048034668,3.996497631073,8.10690975189209,0.0,0.366010159254074,1.22368335723877,1.86477935314178,0.80411422252655,31.6506214141846,0.0,0.893446266651154
InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.0,12.0714282989502,45.5709915161133,47.5800018310547,-0.0217668302357197,0.576616287231445,-0.0224696286022663,4.67999982833862,2.02040815353394,-0.168950691819191,64.5110931396484,0.0194336883723736,0.0,14.0600004196167,4.0,65.2825164794922,0.0,0.0,0.0,0.0370370373129845,1.04196584224701,9.1254653930664,0.25,0.015625,0.200526431202888,0.536491930484772,0.0864933356642723,5.24148273468018,0.0,0.327585756778717
InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,1.78885436058044,11.0,14.0433835983276,73.129997253418,-0.0617987066507339,0.649043023586273,-0.0687946006655693,5.625,6.40000009536743,0.0711429193615913,12.4358568191528,-0.0753641799092293,2.0,466.049987792969,0.0,13.7676706314087,1.0,2.0,1.0,0.0,1.0206207036972,0.25,0.5,0.0,0.0,0.0,0.0,2.30940103530884,1.0,0.231049239635468
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%2C4-5H2,0.0,10.1730108261108,16.9089260101318,34.1399993896484,-0.00506223505362868,0.723794162273407,-0.0196422412991524,3.78559994697571,1.55555558204651,-0.00350326765328646,26.8269233703613,-0.00234738457947969,3.0,574.030029296875,5.0,23.4911079406738,0.0,3.0,0.0,0.315235257148743,1.04994332790375,6.08364343643188,7.9133334159851,0.148308381438255,0.563661098480225,0.348110347986221,0.219811335206032,15.7143325805664,0.0,0.0636431500315666
InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.0,12.0,23.1161251068115,85.4899978637695,-0.197442963719368,0.578574657440186,0.0642147287726402,7.63888883590698,5.32544374465942,3.78514705516864e-05,18.7361164093018,-0.174739584326744,4.0,309.070007324219,0.0,17.660062789917,2.0,0.0,1.0,0.0,0.402368932962418,0.0,2.06597971916199,0.0,0.0,0.117851130664349,0.0,1.63299322128296,1.41421353816986,0.361013442277908
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.333333343267441,6.0,7.90892601013184,53.310001373291,-0.215733915567398,0.56314617395401,0.121631443500519,3.20000004768372,5.33333349227905,-0.0234279092401266,3.49827718734741,-0.00818125810474157,1.0,114.029998779297,0.0,2.49827718734741,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.251423269510269
InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.5,3.20000004768372,5.77446889877319,12.5299997329712,-0.0814744234085083,0.524813115596771,-0.00539234094321728,1.0,0.639999985694885,-0.000477831112220883,2.33209204673767,0.0,2.0,149.009994506836,0.0,0.0,0.0,2.0,0.0,0.0,0.20412415266037,0.0,0.5,0.0,0.0,0.0,0.0,2.0,0.0,0.174689188599586
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%29,1.52181828022003,19.7530860900879,43.4688911437988,59.9199981689453,-0.313986122608185,0.866649687290192,-0.14299750328064,9.27392292022705,5.04166650772095,0.271440804004669,55.266788482666,-0.275226891040802,6.0,1801.06994628906,6.0,53.2008895874023,1.0,7.0,0.0,0.23814482986927,1.54731369018555,8.46354866027832,7.87924528121948,0.124648496508598,0.378629595041275,0.393634557723999,0.174257785081863,17.9404563903809,0.0,0.675301373004913
InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,0.0,8.10000038146973,12.2689142227173,61.689998626709,0.01047417614609,0.81072610616684,-0.0189683251082897,4.0,2.28571438789368,-0.00091782386880368,12.9931087493896,-0.0146265085786581,0.0,166.039993286133,6.0,7.66073846817017,1.0,0.0,0.0,0.0833333358168602,0.40824830532074,0.333333343267441,3.30192732810974,0.0277777779847383,0.117851130664349,0.0,0.0263114888221025,5.65685415267944,0.0,0.0554909333586693
InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.0,6.125,10.2689142227173,41.9000015258789,-0.055682860314846,0.566416203975677,-0.0484479926526546,3.11111116409302,1.79999995231628,0.0549362823367119,8.9372091293335,-0.0238798297941685,2.0,140.039993286133,2.0,3.83036923408508,1.0,0.0,1.0,0.102062076330185,0.20412415266037,0.0,3.96540641784668,0.0304290316998959,0.0721687823534012,0.0,0.0136082759127021,0.0,1.0,0.147481873631477
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%2C1H3,2.37477493286133,13.4399995803833,21.0,0.0,-5.5544118367834e-05,0.969595849514008,-0.00281117693521082,5.0,1.92627823352814,0.000320661813020706,41.0,0.00028612109599635,2.0,1261.0,9.0,36.0,0.0,2.0,0.0,0.406472027301788,1.36056053638458,14.6705207824707,14.7317943572998,0.181236639618874,0.912756025791168,0.477210491895676,0.351989060640335,31.6515140533447,0.0,0.00472608953714371
InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.63245552778244,10.0833330154419,14.6289024353027,62.0999984741211,-0.021353542804718,0.826484978199005,0.0137566467747092,4.88888883590698,2.77777767181396,-0.0244550108909607,17.3254795074463,-0.0171169266104698,0.0,229.050003051758,6.0,11.9931087493896,2.0,0.0,1.0,0.0833333358168602,0.606493055820465,0.333333343267441,3.30192732810974,0.0277777779847383,0.107038088142872,0.117851130664349,0.0248451996594667,5.65685415267944,0.894427180290222,0.08992038667202
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%2C1-6H2,0.0,10.8800001144409,19.6289024353027,43.1699981689453,-0.217502370476723,0.605513274669647,-0.178406208753586,3.74609780311584,1.86555624008179,0.191740557551384,33.3458671569824,0.00221714284271002,3.0,817.049987792969,6.0,36.8404197692871,0.0,0.0,3.0,0.803452134132385,1.28645730018616,6.08364343643188,5.13504266738892,0.312860637903214,1.49169266223907,0.437474399805069,0.475481152534485,11.8415718078613,0.0,0.514885008335114
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,2.44948983192444,10.0,11.5489377975464,26.2999992370605,-0.176942571997643,0.709622085094452,0.0732554718852043,5.76000022888184,7.0,-0.0329196527600288,9.32836818695068,-0.000557592196855694,2.0,439.019989013672,1.0,9.66045951843262,0.0,1.0,0.0,0.0,0.696923434734344,0.5,1.31037068367004,0.0,0.0,0.0,0.0,2.70160007476807,0.0,0.273057341575623
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%29,0.0,16.3718814849854,34.8117256164551,132.679992675781,-0.431308269500732,,-0.133136212825775,6.40582704544067,4.25,0.298081129789352,39.6226654052734,-0.279452115297318,0.0,245.110000610352,0.0,36.2425765991211,1.0,4.0,0.0,0.287457466125488,2.60760712623596,3.38654565811157,1.31037068367004,0.107108667492867,0.464041620492935,0.86237245798111,0.111772589385509,5.87101554870605,0.338061690330505,0.809455096721649
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%2C3-4H2,0.0,12.4567470550537,47.1749382019043,62.6800003051758,-0.228622242808342,0.860360383987427,0.0984530672430992,4.34911251068115,2.48828125,-0.0228299684822559,42.1041107177734,-0.199142158031464,2.0,385.070007324219,2.0,39.1493873596191,0.0,2.0,1.0,0.347716152667999,2.35380864143372,4.24264049530029,3.96540641784668,0.184332758188248,0.615596115589142,0.36982524394989,0.278502225875854,6.87156677246094,0.0,0.43500217795372
InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.0,3.0,3.77446913719177,20.2299995422363,-0.0332380123436451,0.850923895835876,-0.00858001224696636,2.0,0.0,0.0,0.0,0.0,1.0,58.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0836360454559326
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%2C1H3,3.49456715583801,19.7530860900879,30.0068016052246,96.3000030517578,-0.433201193809509,0.67370331287384,-0.023308115079999,7.93499994277954,3.70408153533936,0.0416607372462749,55.0207138061523,0.0394603759050369,6.0,1900.06994628906,2.0,53.9104270935059,0.0,4.0,1.0,0.383276641368866,2.11449432373047,7.17539262771606,6.79064464569092,0.225366085767746,0.594116032123566,0.97556185722351,0.301487296819687,17.0301761627197,0.0,0.852550268173218
InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0,10.5155553817749,14.7199764251709,52.0400009155273,-0.0100592700764537,0.760548710823059,-0.0049479310400784,4.67999982833862,2.75,-0.000353586976416409,18.6647415161133,0.00011701703624567,0.0,547.02001953125,10.0,12.3323707580566,0.0,0.0,0.0,0.16666667163372,0.910683631896973,1.89484846591949,9.90748405456543,0.0555555559694767,0.262891709804535,0.0833333358168602,0.0598527938127518,14.0599384307861,0.0,0.0307658463716507
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%29,0.0,47.478458404541,97.0624465942383,426.420013427734,-0.485535621643066,0.917803466320038,-0.0484974086284637,17.8752002716064,10.52734375,-0.193183839321136,144.746276855469,-0.0436845421791077,0.0,4263.259765625,26.0,158.181365966797,2.0,0.0,0.0,0.33791571855545,8.81057643890381,0.0,9.36526298522949,0.125863581895828,0.937020421028137,2.54207372665405,0.275738030672073,37.7282447814941,0.0,1.35550630092621
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%2C21-22H2,0.0,16.84375,23.079963684082,75.8899993896484,-0.0209264773875475,0.815408170223236,-0.0105001097545028,7.71349859237671,4.30839014053345,-0.000790099904406816,33.9971122741699,6.42779696136131e-06,0.0,1219.03002929688,15.0,30.498556137085,0.0,0.0,0.0,0.25,1.47713649272919,6.25644588470459,17.5260677337646,0.0833333358168602,0.394337564706802,0.16666667163372,0.087630569934845,27.5189113616943,0.0,0.0644989758729935
InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.0,5.14285707473755,8.13445663452148,32.5900001525879,0.00596684031188488,0.90359079837799,-0.00998873449862003,2.34375,1.1851851940155,-0.00680893799290061,4.99655437469482,-0.000807843811344355,4.0,214.020004272461,1.0,2.66418385505676,1.0,4.0,0.0,0.102062076330185,0.20412415266037,0.0,4.24264049530029,0.0559016987681389,0.102062076330185,0.0,0.025000000372529,2.82842707633972,0.0,0.0232773516327143
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,11.484375,16.4944458007812,61.2700004577637,-0.058946006000042,0.835331678390503,-0.0125560788437724,5.36507940292358,3.5,-0.00412372127175331,19.9931087493896,-0.0540310516953468,0.0,574.030029296875,12.0,12.9965543746948,0.0,0.0,0.0,0.16666667163372,0.98559856414795,1.53261888027191,8.69190216064453,0.0555555559694767,0.284517794847488,0.0,0.054755475372076,12.3619976043701,0.0,0.147786676883698
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%2C1H3,1.53261888027191,11.1111106872559,17.9089260101318,48.3899993896484,-0.134993702173233,0.934919834136963,-0.0304486118257046,4.34911251068115,1.86121261119843,0.0094079002737999,28.8783874511719,-0.0273710153996944,0.0,601.030029296875,10.0,22.214204788208,0.0,0.0,0.0,0.361111104488373,1.00786781311035,7.24288654327393,5.49776697158813,0.107536673545837,0.651655793190002,0.309489458799362,0.147457033395767,13.9315013885498,0.0,0.288147062063217
InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0,11.484375,16.4944458007812,32.6699981689453,-0.0179251134395599,0.843312919139862,0.0172471832484007,5.91499996185303,2.98224854469299,-0.0115553196519613,21.9936656951904,-0.00586541788652539,0.0,466.029998779297,12.0,20.3254795074463,1.0,0.0,1.0,0.20412415266037,0.469416111707687,0.5,13.9952611923218,0.0641500279307365,0.117851130664349,0.136082768440247,0.0286887660622597,8.07939052581787,1.0,0.0370816253125668
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.0,8.59171581268311,12.7199764251709,52.0400009155273,-0.00985705945640802,0.71962559223175,-0.00288031622767448,3.3950617313385,1.5625,0.00240391958504915,18.9971122741699,-0.012502770870924,0.0,397.019989013672,8.0,12.9971113204956,0.0,0.0,0.0,0.136082768440247,0.743570029735565,3.96540641784668,6.12046384811401,0.0481125228106976,0.310875236988068,0.248005643486977,0.0796118155121803,11.106315612793,0.0,0.030766174197197
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,1.41421353816986,6.0,7.13445711135864,32.5900001525879,0.00603731954470277,0.743645429611206,-0.0113967172801495,3.20000004768372,3.0,-0.00616778479889035,4.8303689956665,-0.000403932470362633,1.0,166.020004272461,1.0,1.33209192752838,1.0,1.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0238622296601534
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%2C1-4H3,3.77033662796021,16.3718814849854,21.4944458007812,23.5499992370605,-0.150323867797852,0.84688013792038,0.00506332656368613,7.31985712051392,4.25,0.0119398981332779,31.9931087493896,-0.0134408306330442,0.0,1301.03002929688,11.0,25.660737991333,0.0,0.0,2.0,0.16666667163372,1.52578341960907,3.34162521362305,8.69190216064453,0.0555555559694767,0.19245009124279,0.52578341960907,0.0526229776442051,15.6241292953491,0.0,0.287030309438705
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InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.0,5.0,21.9275512695312,0.0,-0.0996491611003876,0.706081092357635,0.0166832506656647,1.0,,0.0,0.0,0.0,0.0,29.0300006866455,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.165931820869446
InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.0,12.0,14.2689142227173,52.9000015258789,-0.0646494701504707,0.927798390388489,0.0279550813138485,9.09090900421143,7.43801641464233,-0.0127619644626975,12.6610174179077,-0.047811146825552,7.0,709.039978027344,0.0,11.6610174179077,1.0,4.0,1.0,0.0,0.20412415266037,0.0,7.87963724136353,0.0,0.0,0.0,0.0,0.0,1.0,0.142045959830284
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%29,3.01495409011841,14.0625,17.8544330596924,53.1599998474121,-0.121795050799847,0.871346116065979,0.00243305042386055,7.34999990463257,5.26446294784546,0.006625821813941,20.8272018432617,-0.000146942562423646,1.0,985.039978027344,4.0,19.3254795074463,0.0,1.0,0.0,0.0833333358168602,1.01474142074585,2.18224716186523,4.88359355926514,0.0277777779847383,0.107038088142872,0.117851130664349,0.0335307456552982,8.42557334899902,0.0,0.240192621946335
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,1.0,7.11111116409302,9.35998821258545,3.24000000953674,-0.055240448564291,0.835449159145355,0.010354689322412,3.23966932296753,2.0,0.00376169686205685,9.33237075805664,0.000354172429069877,0.0,328.010009765625,6.0,5.16618537902832,,0.0,,0.102062076330185,0.5,0.0,6.08364343643188,0.0320750139653683,0.0589255653321743,0.16666667163372,0.0143443830311298,3.04182171821594,0.0,0.0815154314041138
InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,1.78549027442932,11.1111106872559,19.0978755950928,48.6699981689453,-0.298381477594376,0.677079498767853,-0.050967238843441,4.34911251068115,1.86121261119843,0.19925431907177,30.5377655029297,-0.149390771985054,4.0,660.039978027344,4.0,27.4274806976318,0.0,3.0,0.0,0.264777004718781,1.03025674819946,7.27411651611328,3.68599390983582,0.0985360145568848,0.499433964490891,0.247193872928619,0.138155624270439,11.7452392578125,0.0,0.55374538898468
InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.25,9.0,11.6289024353027,76.75,-0.115903973579407,0.36834591627121,0.100237868726254,4.83950614929199,3.55555558204651,-0.10156112164259,11.4082860946655,0.0342602729797363,1.0,153.050003051758,1.0,9.32448959350586,1.0,0.0,1.0,0.0,0.5,0.0,1.0,0.0,0.0,0.16666667163372,0.0,0.81649661064148,1.0,0.163310885429382
InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.666666686534882,10.0,13.0433835983276,58.9700012207031,-0.266960173845291,0.917276680469513,0.214348167181015,5.76000022888184,3.70247936248779,-0.165701419115067,14.0997619628906,0.0661273673176765,2.0,271.049987792969,0.0,12.2096767425537,1.0,0.0,1.0,0.0,0.402368932962418,0.0,0.25,0.0,0.0,0.117851130664349,0.0,1.0,1.0,0.334340661764145
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%29,2.31254196166992,14.4099721908569,27.89111328125,,-0.187900200486183,,-0.101531505584717,6.43787002563477,3.99583768844604,0.211335301399231,29.4052143096924,-0.14911450445652,0.0,535.080017089844,1.0,28.7197265625,1.0,4.0,0.0,0.287457466125488,1.44570577144623,3.08133912086487,1.31037068367004,0.111281804740429,0.474854648113251,0.25,0.113859154284,5.67444372177124,0.458566069602966,0.411807656288147
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%29,2.30004644393921,22.6800003051758,40.719554901123,116.419998168945,-0.352679580450058,0.853264927864075,0.0549180395901203,9.87128162384033,5.38903045654297,-0.0242920722812414,59.1099891662598,-0.11285687237978,2.0,1548.07995605469,8.0,62.662036895752,1.0,4.0,0.0,0.202978551387787,2.27563285827637,16.7636432647705,7.50630474090576,0.0709505453705788,0.422605067491531,0.625762522220612,0.132178902626038,17.8811626434326,0.0,0.726965606212616
InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.333333343267441,9.0,12.0433835983276,73.129997253418,-0.0632299184799194,0.597753524780273,-0.078432209789753,4.83950614929199,4.5,0.0158358979970217,10.6565818786621,0.00314717483706772,2.0,252.050003051758,0.0,7.93730115890503,1.0,1.0,1.0,0.0,0.577350258827209,0.0,0.5,0.0,0.0,0.0,0.0,2.0,1.0,0.253093600273132
InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,3.57098054885864,11.1111106872559,17.7999401092529,64.9000015258789,-0.193178653717041,0.771183669567108,-0.0100867655128241,4.03292179107666,1.76454293727875,0.0310797151178122,29.8803844451904,0.032345786690712,0.0,601.049987792969,7.0,22.0494575500488,0.0,0.0,1.0,0.381648242473602,1.29174244403839,6.63197565078735,1.31037068367004,0.107306219637394,0.715386986732483,0.393802672624588,0.158119574189186,6.98857831954956,0.877205312252045,0.300049245357513
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,9.0,97.0651168823242,40.4599990844727,-0.0544596798717976,0.924266219139099,0.0673163533210754,3.92000007629395,2.0,-0.313291847705841,47.9086036682129,0.181322500109673,4.0,252.039993286133,0.0,81.4804611206055,0.0,0.0,0.0,0.0,0.70710676908493,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.238225370645523
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%2C7-10H2,0.0,19.7530860900879,35.6655807495117,143.539993286133,-0.236131325364113,0.876968801021576,-0.0289346762001514,9.27392292022705,4.646399974823,0.124416038393974,52.4374351501465,-0.133937880396843,5.0,1336.08996582031,7.0,48.5167007446289,0.0,1.0,1.0,0.274971663951874,1.43883216381073,6.07259321212769,10.7901973724365,0.136952355504036,0.521347045898438,0.441638320684433,0.158318534493446,16.6691360473633,1.06365919113159,0.480923444032669
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%29,0.0,10.5155553817749,18.5378284454346,,-0.286350935697556,,-0.0646698474884033,4.24489784240723,2.34319519996643,0.292658805847168,21.0640640258789,-0.247293889522552,0.0,259.079986572266,0.0,17.7090358734131,0.0,3.0,0.0,0.321975260972977,1.12200844287872,2.52506470680237,1.0,0.0643191561102867,0.435857951641083,0.25,0.060931321233511,3.69772696495056,0.365148365497589,0.493952929973602
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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%2C2-5H3,8.72923469543457,25.2622222900391,34.7812728881836,,-0.586754024028778,0.942362427711487,0.0344698429107666,11.0394811630249,6.49108362197876,0.22231836616993,63.2976188659668,-0.341304391622543,4.0,2437.080078125,4.0,67.9626083374023,0.0,2.0,1.0,0.0,2.7260901927948,8.32371044158936,5.49202013015747,0.0,0.0,1.00134527683258,0.0,15.4479932785034,0.0,1.06188428401947
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InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,1.41421353816986,5.0,12.7127532958984,0.0,-0.0081307040527463,0.605433464050293,-0.00440725963562727,2.25,4.0,-0.000162440846906975,3.95173740386963,0.0,0.0,61.0099983215332,2.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.025400809943676
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%29,0.0,10.5155553817749,23.5311241149902,,-0.179683208465576,,-0.0371492840349674,4.24489784240723,2.34319519996643,0.132507562637329,21.5993919372559,-0.112590871751308,1.0,302.070007324219,0.0,20.5513858795166,0.0,4.0,0.0,0.321975260972977,1.12200844287872,2.52506470680237,1.31037068367004,0.159856364130974,0.435857951641083,0.25,0.137766435742378,5.69378614425659,0.200000002980232,0.354995012283325
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.81649661064148,7.11111116409302,10.1344566345215,35.25,-0.089079923927784,0.819215834140778,-0.0266305580735207,3.23966932296753,1.70414197444916,0.0456021428108215,11.5500202178955,-0.0151315554976463,0.0,252.020004272461,6.0,5.66446256637573,0.0,0.0,0.0,0.0833333358168602,0.402368932962418,1.0,3.96540641784668,0.0277777779847383,0.142258897423744,0.117851130664349,0.027377737686038,4.29827976226807,0.0,0.170042678713799
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%2C1-6H2,0.0,19.0476188659668,27.8067417144775,169.770004272461,-0.926437079906464,0.576307892799377,1.17777860164642,9.90397834777832,5.0,-1.50678479671478,40.4749946594238,1.42716073989868,6.0,1101.11999511719,0.0,44.124927520752,0.0,0.0,3.0,0.0680413842201233,1.0,1.5,3.1143274307251,0.0111803403124213,0.117851130664349,0.25,0.0149999996647239,5.66964483261108,3.57165241241455,0.991718888282776
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%29,2.53430151939392,16.3718814849854,22.6289024353027,74.0500030517578,-0.109046876430511,0.747806251049042,-0.0912425741553307,7.85204076766968,5.37890625,0.0260024257004261,29.2115936279297,0.0210224129259586,0.0,916.049987792969,11.0,23.8792247772217,2.0,0.0,0.0,0.151374712586403,1.50754058361053,3.53414916992188,5.61419296264648,0.0518340393900871,0.302046418190002,0.117851130664349,0.0709469616413116,12.8350505828857,0.0,0.322217762470245
InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.0,16.0,17.4944458007812,32.6699981689453,-0.0366798937320709,0.602951467037201,0.0339780114591122,13.0666666030884,13.0,-0.0256960652768612,14.9965543746948,-0.00233474373817444,11.0,1609.03002929688,0.0,12.6644620895386,1.0,10.0,1.0,0.0,0.288675129413605,0.0,17.1586456298828,0.0,0.0,0.0,0.0,0.0,1.0,0.0618683211505413
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,4.0,19.4255065917969,0.0,-0.0248940158635378,0.602510631084442,-0.0497880317270756,3.0,4.0,0.0248940158635378,8.71275329589844,0.0,2.0,37.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0995760634541512
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%2C1-3H3,8.84905338287354,14.4099721908569,21.8723449707031,,-0.163181290030479,0.723755717277527,0.0398467965424061,5.17479181289673,2.28435444831848,-0.401315569877625,39.9813804626465,0.380061894655228,0.0,783.049987792969,2.0,39.9677352905273,0.0,1.0,0.0,0.0925925895571709,1.69714093208313,16.5081443786621,0.0,0.0352668538689613,0.35532808303833,0.738833427429199,0.113163016736507,3.63971734046936,0.0,0.534853518009186
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,0.0,13.9591836929321,22.8723449707031,94.8300018310547,-0.0839909091591835,0.851939380168915,0.00445620203390718,5.080078125,2.08601188659668,-0.101228602230549,44.0879402160645,-0.2495988458395,0.0,499.049987792969,10.0,43.3010635375977,0.0,0.0,0.0,0.16573129594326,1.54314255714417,17.2629127502441,3.81983685493469,0.0614449754357338,0.453905135393143,0.656827688217163,0.116451077163219,14.0497217178345,0.0,0.436901986598969
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%29,1.67081260681152,10.1730108261108,16.4399528503418,52.0099983215332,-0.165794491767883,0.793193876743317,0.0952870771288872,3.78559994697571,1.55555558204651,-0.0541943870484829,26.9942226409912,0.0285146664828062,0.0,519.039978027344,7.0,19.5232849121094,0.0,0.0,1.0,0.39694020152092,1.00306725502014,5.29611921310425,4.20685720443726,0.114389039576054,0.666987478733063,0.393802672624588,0.155846387147903,9.65257549285889,0.63245552778244,0.212104231119156
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%2C1-3H3,1.59398782253265,17.3553714752197,22.8544330596924,,-0.269580870866776,0.833942949771881,0.0625398606061935,9.20918369293213,5.9504132270813,0.0527611821889877,29.1874694824219,-0.10362783819437,3.0,1605.0400390625,8.0,25.8277587890625,0.0,0.0,2.0,0.185395404696465,1.14982986450195,0.793700516223907,15.0166501998901,0.0526229776442051,0.176776692271233,0.0833333358168602,0.0420931950211525,11.0710687637329,0.63245552778244,0.400459736585617
InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,0.0,12.4567470550537,46.8510131835938,0.0,-0.0264039076864719,0.752122461795807,-0.00393617665395141,5.10416650772095,2.83111119270325,-0.0354336723685265,43.5173721313477,0.0132399303838611,0.0,289.040008544922,10.0,51.0394058227539,0.0,0.0,0.0,0.136082768440247,1.32092034816742,5.8963303565979,4.93842363357544,0.0481125228106976,0.350732952356339,0.248005643486977,0.133165210485458,14.9440269470215,0.0,0.103662103414536
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%2C1-2H3,3.49456715583801,19.7530860900879,30.0068016052246,96.3000030517578,-0.427885949611664,0.653993666172028,-0.00616595475003123,7.93499994277954,3.70408153533936,0.0275149717926979,55.0207138061523,0.0242754928767681,6.0,2104.07006835938,2.0,53.9104270935059,0.0,4.0,1.0,0.383276641368866,2.11449432373047,7.17539262771606,6.79064464569092,0.225366085767746,0.594116032123566,0.97556185722351,0.301487296819687,17.0301761627197,0.0,0.842974901199341
InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.0,6.125,9.49444484710693,32.6699981689453,-0.0370451211929321,0.376152127981186,0.0262137614190578,3.11111116409302,1.79999995231628,-0.0205103885382414,8.16273975372314,-0.00529392994940281,3.0,200.029998779297,2.0,3.83036923408508,1.0,1.0,1.0,0.102062076330185,0.20412415266037,0.0,6.08364343643188,0.0527046285569668,0.0721687823534012,0.0,0.0235702265053988,0.0,1.0,0.0660639554262161
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%2C1-3H3,2.88494110107422,17.3553714752197,31.0361614227295,35.5299987792969,-0.245654344558716,0.953983008861542,-0.0653489530086517,7.51300716400146,4.73338222503662,0.163060948252678,38.7770576477051,-0.078241765499115,0.0,1101.0400390625,10.0,28.2801055908203,0.0,0.0,0.0,0.16666667163372,2.08073353767395,2.45254445075989,9.90748405456543,0.0555555559694767,0.23848395049572,0.576132595539093,0.0706150457262993,14.4015293121338,0.0,0.454747587442398
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0,8.10000038146973,11.8544330596924,68.0100021362305,-0.109142914414406,0.754344582557678,0.0139139862731099,4.0,2.28571438789368,0.0307378731667995,12.8823909759521,-0.128197506070137,0.0,199.039993286133,2.0,8.49511051177979,0.0,0.0,0.0,0.102062076330185,0.402368932962418,1.0,3.30192732810974,0.0248451996594667,0.0589255653321743,0.117851130664349,0.0124225998297334,4.29827976226807,0.0,0.230345711112022
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%2B1,5.55773210525513,41.1694107055664,67.9822845458984,134.990005493164,-0.432945042848587,0.930908501148224,0.0794775411486626,18.5562133789062,11.2753019332886,0.011536018922925,95.3260955810547,0.0198524110019207,4.0,6766.10986328125,25.0,93.827537536621,0.0,0.0,2.0,0.416666656732559,5.20675182342529,9.47722816467285,0.0,0.138888895511627,0.489859610795975,1.36602544784546,0.173610210418701,47.9925193786621,0.0,0.712259769439697
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%2C1-2H3,3.49456715583801,20.7270412445068,31.781270980835,110.129997253418,-0.393336892127991,,-0.050428744405508,7.78799343109131,3.6800000667572,-0.00929171871393919,60.3490829467773,0.0454824157059193,6.0,2159.080078125,2.0,57.0169906616211,0.0,4.0,0.0,0.498593986034393,2.73552751541138,7.17539262771606,6.79064464569092,0.277311682701111,0.846446871757507,1.089315533638,0.393492609262466,17.0301761627197,0.0,0.901853799819946
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%29,0.0,28.0193901062012,61.8479270935059,229.710006713867,-0.361113160848618,0.896371245384216,0.0241222865879536,10.2849998474121,6.02770090103149,0.112716481089592,86.2154388427734,-0.013617554679513,0.0,1514.15002441406,16.0,97.7815780639648,1.0,0.0,0.0,0.25,5.5665111541748,13.0609722137451,9.63172817230225,0.0902777761220932,0.534966230392456,1.54825413227081,0.179156795144081,25.0386791229248,0.0,0.790047883987427
InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.0,5.76000022888184,9.77446937561035,12.5299997329712,-0.0882934257388115,0.870695114135742,-0.00176034099422395,2.31952667236328,1.27999997138977,0.000579445681069046,9.66418361663818,7.68957906984724e-05,1.0,252.009994506836,5.0,5.66418409347534,0.0,1.0,0.0,0.268728733062744,0.333333343267441,1.0,6.94562911987305,0.087630569934845,0.294627815485001,0.0833333358168602,0.0826685503125191,6.08555364608765,0.0,0.17878982424736
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%29,3.46729731559753,12.0714282989502,23.5126934051514,,-0.337742358446121,0.866917252540588,0.359437346458435,5.77777767181396,4.3878116607666,-0.39618182182312,21.7315120697021,0.28693875670433,1.0,718.059997558594,0.0,25.4038944244385,2.0,1.0,0.0,0.0680413842201233,1.10517168045044,2.38110160827637,0.0,0.0180421955883503,0.164266422390938,0.0,0.0365953594446182,1.07456994056702,0.0,0.360783010721207
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0,12.0,101.614059448242,80.9199981689453,-0.026647724211216,0.721703469753265,-0.243061184883118,5.61224508285522,3.515625,0.00106764759402722,47.3452606201172,0.00247908150777221,2.0,397.059997558594,0.0,41.906608581543,0.0,4.0,0.0,0.0,0.856304705142975,3.96540641784668,0.200000002980232,0.0,0.0,0.383276641368866,0.0,3.61440801620483,0.0,0.443036794662476
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.63245552778244,7.11111116409302,10.5489377975464,29.4599990844727,-0.100861392915249,0.815545678138733,0.0023791769053787,3.23966932296753,2.0,-0.00613918621093035,10.3283681869507,-0.0500536113977432,0.0,217.020004272461,6.0,4.66418409347534,,0.0,,0.0833333358168602,0.492799282073975,0.333333343267441,3.30192732810974,0.0277777779847383,0.142258897423744,0.0,0.0237628296017647,5.65685415267944,0.0,0.205934926867485
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%29,1.0433896780014,16.3718814849854,29.6216793060303,53.310001373291,-0.234181568026543,0.618129670619965,0.137000605463982,7.31985712051392,3.81440448760986,-0.0358856171369553,38.0622100830078,0.00192019098903984,0.0,709.039978027344,10.0,38.7749366760254,0.0,0.0,0.0,0.185395404696465,1.50997591018677,1.75078201293945,13.8074445724487,0.0598527938127518,0.176031038165092,0.380039840936661,0.0614234358072281,13.2383785247803,0.0,0.283767193555832
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,2.0,5.0,12.7127532958984,0.0,-0.0164020527154207,0.755682706832886,0.00947097409516573,2.25,4.0,-0.00710728205740452,5.90347480773926,0.0,0.0,101.01000213623,0.0,0.0,0.0,0.0,0.0,0.0,0.40824830532074,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0280767232179642
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,11.0,12.4944448471069,32.6699981689453,-0.0322742648422718,0.672103881835938,0.0289574041962624,8.10000038146973,6.40000009536743,-0.0211941730231047,11.3289251327515,-0.00434306636452675,6.0,674.030029296875,0.0,10.3289251327515,1.0,4.0,1.0,0.0,0.20412415266037,0.0,6.12046384811401,0.0,0.0,0.0,0.0,0.0,1.0,0.0583857148885727
InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.0,7.0,9.32340717315674,49.689998626709,-0.141223073005676,0.780843913555145,-0.195368334650993,6.0,6.0,0.228310003876686,5.54893827438354,-0.0316665060818195,4.0,214.029998779297,0.0,3.66418385505676,0.0,0.0,0.0,0.0,0.0,0.0,2.94168281555176,0.0,0.0,0.0,0.0,0.0,0.0,0.371823161840439
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,1.14471423625946,9.09090900421143,12.9089260101318,52.8199996948242,-0.090660572052002,0.922457575798035,0.0124858040362597,4.13265323638916,3.26530623435974,-0.00854060240089893,12.3286466598511,-0.0379810817539692,0.0,290.029998779297,6.0,9.16246128082275,,0.0,,0.0833333358168602,0.901047587394714,0.965489387512207,3.30192732810974,0.0277777779847383,0.142258897423744,0.0,0.0248451996594667,6.29469060897827,,0.186470657587051
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%29,2.18224716186523,13.0,24.1161251068115,85.4899978637695,-0.202249526977539,0.809408783912659,0.104724012315273,6.45333337783813,5.33333349227905,-0.127821713685989,22.8540382385254,0.0498066768050194,1.0,420.070007324219,0.0,25.4611034393311,2.0,1.0,1.0,0.0,1.11336660385132,0.965489387512207,0.0,0.0,0.0,0.232307806611061,0.0,1.5,1.41421353816986,0.34562623500824
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%29,1.61887037754059,11.0769233703613,14.9089260101318,41.8199996948242,-0.143512085080147,0.842608034610748,0.00628252327442169,5.671875,4.15224933624268,-0.00526176439598203,15.3286466598511,-0.0343243405222893,1.0,520.030029296875,6.0,13.1624612808228,1.0,0.0,0.0,0.0833333358168602,0.81649661064148,0.965489387512207,4.25141477584839,0.0277777779847383,0.117851130664349,0.0,0.0237628296017647,6.74402570724487,0.0,0.27417328953743
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%29,2.7623987197876,17.3553714752197,38.2983703613281,83.0599975585938,-0.248921349644661,0.884173631668091,0.154204249382019,6.62993574142456,3.85484838485718,-0.082136370241642,52.3503837585449,0.0356410294771194,3.0,1180.06994628906,5.0,52.4821090698242,0.0,1.0,1.0,0.136082768440247,2.48182725906372,4.39421653747559,4.46858263015747,0.0767608880996704,0.311449229717255,0.854316294193268,0.2112747579813,11.9949750900269,0.0,0.429036676883698
InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.0,14.0,15.9089260101318,63.3199996948242,-0.105205483734608,0.630816161632538,-0.000899653183296323,11.0769233703613,13.0909090042114,-0.00447875773534179,11.8303689956665,-0.000235530198551714,10.0,1114.03002929688,0.0,10.8303689956665,0.0,9.0,0.0,0.0,0.40824830532074,0.0,15.159595489502,0.0,0.0,0.0,0.0,2.20812511444092,0.0,0.221651524305344
InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,1.39247667789459,13.4320983886719,18.079963684082,27.9599990844727,-0.0540534742176533,0.319064259529114,-0.0284371599555016,6.80529308319092,4.30178308486938,-0.00840331241488457,22.6618518829346,-0.0181623548269272,0.0,817.030029296875,12.0,16.1632976531982,2.0,0.0,1.0,0.185395404696465,0.90824830532074,0.793700516223907,10.268575668335,0.0598527938127518,0.179206877946854,0.16666667163372,0.0391895808279514,9.12838077545166,0.365148365497589,0.148796811699867
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%29,0.0,10.5155553817749,18.9523086547852,118.110000610352,-0.360834300518036,,-0.0262072198092937,4.24489784240723,2.34319519996643,0.301262348890305,21.4234485626221,-0.287125289440155,0.0,142.080001831055,0.0,17.874942779541,0.0,3.0,0.0,0.321975260972977,1.12200844287872,2.52506470680237,1.0,0.0515597760677338,0.435857951641083,0.25,0.0492051392793655,3.69772696495056,0.365148365497589,0.577701210975647
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0,6.125,8.7199764251709,52.0400009155273,-0.007046930026263,0.48931673169136,-0.0167579539120197,2.51999998092651,1.48760330677032,0.007046930026263,9.02472877502441,-0.000226993244723417,0.0,200.020004272461,6.0,2.33237051963806,0.0,0.0,0.0,0.0833333358168602,0.471404522657394,1.0,3.96540641784668,0.0277777779847383,0.16666667163372,0.16666667163372,0.0320750139653683,4.29827976226807,0.0,0.0339698940515518
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%2C1-5H3,6.55764675140381,22.2908096313477,27.9089260101318,29.5400009155273,-0.21440914273262,0.747982442378998,0.0363821424543858,10.518627166748,5.51770114898682,0.00131367926951498,44.8266448974609,-0.0419769361615181,2.0,2714.03002929688,10.0,53.8232002258301,0.0,4.0,1.0,0.20412415266037,1.86007499694824,3.51675915718079,18.9434337615967,0.0641500279307365,0.102062076330185,0.733593225479126,0.0320750139653683,17.9223556518555,0.0,0.365134090185165
InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,2.0,10.0,12.6289024353027,76.75,-0.112928420305252,0.808403134346008,0.091986671090126,4.76033067703247,4.48000001907349,-0.0836131647229195,12.5744714736938,0.0268922243267298,1.0,310.049987792969,0.0,11.4906749725342,1.0,0.0,1.0,0.0,0.90824830532074,0.333333343267441,0.0,0.0,0.0,0.16666667163372,0.0,1.41421353816986,1.0,0.157751485705376
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0,5.14285707473755,8.54893779754639,30.2099990844727,-0.123790875077248,,-0.113162949681282,2.34375,1.1851851940155,0.13036136329174,5.10656118392944,-0.0509975180029869,0.0,79.0199966430664,0.0,2.66418385505676,0.0,3.0,0.0,0.102062076330185,0.20412415266037,0.0,3.30192732810974,0.0226804614067078,0.102062076330185,0.0,0.00925925932824612,2.82842707633972,0.0,0.315179973840714
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%29,0.0,17.0526313781738,36.6944198608398,66.5599975585938,-0.160487040877342,0.818179786205292,-0.164350301027298,9.03125,5.87755107879639,0.148728415369987,32.1542167663574,0.00216780556365848,5.0,1027.06005859375,5.0,31.9696884155273,0.0,2.0,1.0,0.0833333358168602,1.10649311542511,2.10257887840271,11.577112197876,0.0277777779847383,0.107038088142872,0.319035589694977,0.0320644564926624,10.9631490707397,0.0,0.423909604549408
InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,2.40187382698059,8.10000038146973,10.7744693756104,17.0699996948242,-0.0354303121566772,0.649446964263916,-0.0288949124515057,2.55999994277954,2.28571438789368,0.0151210743933916,11.6641836166382,-0.0129277408123016,2.0,486.010009765625,2.0,10.3283681869507,0.0,2.0,0.0,0.0589255653321743,1.78445708751678,0.5,1.5,0.0360843911767006,0.235702261328697,0.0,0.122984565794468,4.1601676940918,0.0,0.124263778328896
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%29,6.50509548187256,24.638671875,48.3967666625977,170.449996948242,-0.212716683745384,0.510628998279572,0.000404077698476613,9.09440040588379,5.50676393508911,-0.113961592316628,69.1001434326172,0.0560646504163742,0.0,1630.10998535156,11.0,66.1468048095703,2.0,0.0,0.0,0.168957859277725,4.49929523468018,12.5511426925659,3.48769187927246,0.0629317909479141,0.491633713245392,1.34128963947296,0.171208724379539,17.4492378234863,0.0,0.543857991695404
InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,0.0,15.3900003433228,68.374397277832,74.5999984741211,-0.121664300560951,0.737203598022461,0.114036560058594,4.01388883590698,1.36979782581329,-0.171507894992828,145.584228515625,-0.719654262065887,0.0,234.100006103516,2.0,129.548065185547,0.0,1.0,0.0,0.588782012462616,3.01980042457581,7.18623638153076,0.0,0.54183828830719,2.0444324016571,2.50982856750488,1.89923989772797,0.0,0.0,0.657990097999573
InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.142857149243355,12.0,14.6289024353027,76.75,-0.112798593938351,0.709003686904907,0.0917155593633652,7.63888883590698,6.25,-0.0830141082406044,14.4082860946655,0.0257975775748491,5.0,544.049987792969,0.0,12.4906749725342,1.0,4.0,1.0,0.0,0.5,0.0,5.67623996734619,0.0,0.0,0.16666667163372,0.0,1.34123075008392,1.0,0.157817542552948
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%29,0.622369885444641,15.0,19.5378284454346,128.580001831055,-0.260185122489929,0.824605405330658,0.0969710946083069,8.18685150146484,6.97577857971191,-0.0804552808403969,21.6776790618896,0.0449165627360344,3.0,574.080017089844,0.0,14.9889516830444,2.0,3.0,1.0,0.0,1.04044008255005,0.965489387512207,2.38110160827637,0.0,0.0,0.402368932962418,0.0,3.63971734046936,1.41421353816986,0.45179757475853
InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,3.32610726356506,11.484375,16.4944458007812,,-0.0392419509589672,0.718124628067017,0.010010564699769,4.10763883590698,1.96875,0.00809386279433966,27.9936656951904,-0.017004081979394,0.0,690.030029296875,6.0,25.4913864135742,1.0,0.0,0.0,0.122617043554783,1.67619574069977,2.38110160827637,4.50879764556885,0.0439152084290981,0.297409504652023,0.484410911798477,0.100574560463428,7.18623638153076,1.0,0.0753476917743683
InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0,7.63888883590698,11.3599882125854,26.0200004577637,-0.00503009604290128,0.825667262077332,-0.00247596204280853,3.1640625,1.60000002384186,-0.000175877154106274,14.3323707580566,-9.36767992243404e-06,0.0,331.010009765625,8.0,8.33237075805664,0.0,0.0,0.0,0.151374712586403,0.622008442878723,1.65096366405487,8.78097438812256,0.0518340393900871,0.282117545604706,0.0833333358168602,0.0737416818737984,10.6178750991821,0.0,0.0153828430920839
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,0.0,12.055401802063,20.4033718109131,76.2600021362305,-0.209177553653717,0.73223340511322,-0.0547844134271145,4.93827152252197,2.29072308540344,0.150061786174774,28.2619762420654,-0.0731065422296524,0.0,404.059997558594,7.0,24.3769435882568,1.0,0.0,0.0,0.411054402589798,1.10549890995026,2.52506470680237,6.86643552780151,0.104837149381638,0.671273171901703,0.358304977416992,0.120751820504665,10.1808624267578,0.577350258827209,0.384926021099091
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%2C1-5H3,8.45406913757324,35.3107643127441,61.3344345092773,29.5400009155273,-0.227630451321602,0.745088040828705,-0.0861458033323288,15.4799995422363,7.84765625,0.133353546261787,85.8773727416992,-0.0011835447512567,15.0,8924.0498046875,7.0,87.629867553711,0.0,12.0,1.0,0.47696790099144,3.69371318817139,9.73582553863525,0.0,0.399425983428955,1.06582605838776,1.10567438602448,0.893241763114929,38.9654388427734,0.0,0.461381554603577
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%29,1.13216090202332,18.0,24.5012474060059,163.25,-0.212614670395851,0.842244505882263,-0.118912316858768,8.99173545837402,5.68047332763672,-0.0366232059895992,34.495361328125,-0.0994823426008224,1.0,718.099975585938,0.0,30.858377456665,2.0,4.0,1.0,0.0,1.25867366790771,4.83240985870361,0.200000002980232,0.0,0.0,0.510085582733154,0.0,3.96671056747437,1.41421353816986,0.748675048351288
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%2C1-2H3,1.04504311084747,20.3136005401611,27.8723449707031,46.1500015258789,-0.519023835659027,0.830688774585724,-0.0902837142348289,12.3688888549805,7.42439746856689,0.398305952548981,32.8735809326172,-0.283496201038361,11.0,2473.05004882812,4.0,30.9851036071777,0.0,4.0,0.0,0.222222223877907,0.666666686534882,3.30192732810974,14.9108333587646,0.0548540242016315,0.312285453081131,0.16666667163372,0.0733043998479843,11.9529457092285,0.0,0.837394177913666
InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.0,5.14285707473755,8.49444484710693,32.6699981689453,-0.0315862894058228,0.644001483917236,0.032451119273901,2.34375,1.1851851940155,-0.0246056914329529,4.99655437469482,-0.00552362622693181,4.0,183.029998779297,0.0,2.66418385505676,1.0,2.0,1.0,0.102062076330185,0.20412415266037,0.0,4.24264049530029,0.0500000007450581,0.102062076330185,0.0,0.020412415266037,0.0,1.0,0.0585289783775806
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.0,6.125,10.2689142227173,41.9000015258789,-0.0385059863328934,0.551067411899567,-0.0434911251068115,3.11111116409302,1.79999995231628,0.0417371280491352,8.9372091293335,-0.0228160358965397,4.0,200.039993286133,0.0,3.83036923408508,1.0,2.0,1.0,0.102062076330185,0.20412415266037,0.0,3.96540641784668,0.0456435456871986,0.0721687823534012,0.0,0.020412415266037,0.0,1.0,0.135464951395988
InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.0,13.0666666030884,16.4944458007812,32.6699981689453,-0.0322742648422718,0.857378840446472,0.0289573762565851,9.2421875,6.97577857971191,-0.0211942940950394,18.3289241790771,-0.00434269849210978,12.0,1311.03002929688,0.0,18.3289241790771,1.0,10.0,1.0,0.0,0.20412415266037,0.0,22.045597076416,0.0,0.0,0.0,0.0,0.0,1.0,0.0583857148885727
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%2C4-5H2,0.0,16.84375,27.9384860992432,81.6500015258789,-0.271008849143982,0.818222939968109,-0.011630610562861,7.2664361000061,4.11033010482788,-0.020808283239603,36.0095252990723,0.0313578136265278,6.0,1474.08996582031,5.0,43.3934097290039,0.0,0.0,2.0,0.272165536880493,1.85306262969971,1.65096366405487,8.80267429351807,0.103113204240799,0.272165536880493,0.308925569057465,0.069741427898407,8.40223407745361,2.87443280220032,0.549318730831146
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%29,0.0,12.0714282989502,18.5378284454346,127.430000305176,-0.199100345373154,,-0.135763257741928,5.77777767181396,4.3878116607666,0.24694661796093,18.344783782959,-0.077753022313118,0.0,218.080001831055,0.0,15.0448522567749,1.0,3.0,0.0,0.151374712586403,1.11237239837646,0.825481832027435,1.65096366405487,0.0348563715815544,0.243120849132538,0.16666667163372,0.0299908090382814,4.14186000823975,0.365148365497589,0.42872342467308
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%2C1-2H3,3.26598644256592,14.4099721908569,20.6289024353027,52.9799995422363,-0.158165335655212,0.78497314453125,0.0437495745718479,6.43787002563477,3.32179927825928,0.0449223928153515,31.3496513366699,-0.114078253507614,2.0,990.049987792969,5.0,29.8476505279541,1.0,2.0,2.0,0.157617628574371,1.145756483078,2.94168281555176,6.97049140930176,0.0654083490371704,0.241395398974419,0.317509919404984,0.114277958869934,9.5262804031372,1.0,0.26007816195488
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%29,3.29121708869934,18.3402652740479,28.0322742462158,162.809997558594,-0.532015383243561,,0.327486306428909,8.203125,5.55149745941162,-0.145696371793747,35.4770164489746,-0.0514290630817413,0.0,627.109985351562,0.0,38.2806015014648,2.0,3.0,0.0,0.20412415266037,2.05807828903198,6.34884834289551,1.0,0.0434052012860775,0.407100260257721,0.25,0.0508345440030098,4.26370668411255,0.817190229892731,0.732638657093048
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.0,12.4567470550537,32.1454849243164,52.0400009155273,-0.0188184101134539,0.764797151088715,-0.0431985817849636,5.10416650772095,2.83111119270325,0.0187403708696365,37.3562355041504,0.00408648420125246,0.0,489.040008544922,10.0,24.1393203735352,0.0,0.0,0.0,0.136082768440247,1.27614235877991,5.26933193206787,5.46963167190552,0.0481125228106976,0.350732952356339,0.416666656732559,0.106388509273529,15.0080585479736,0.0,0.0893483683466911
InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,1.0,8.10000038146973,11.9089260101318,34.1399993896484,-0.000107118183223065,0.607918739318848,-0.0188273601233959,3.40828394889832,2.28571438789368,-0.0142387691885233,12.660737991333,0.00449582654982805,0.0,199.029998779297,5.0,7.49455308914185,0.0,0.0,0.0,0.0833333358168602,0.788675129413605,0.333333343267441,3.30192732810974,0.0277777779847383,0.131445854902267,0.16666667163372,0.0402003787457943,5.65685415267944,0.0,0.0585465095937252
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%2918,0.0,14.3520708084106,114.553039550781,0.0,0.102716021239758,0.588476479053497,-0.126361042261124,2.33333325386047,0.478709995746613,-0.694082379341125,318.319915771484,0.196705862879753,0.0,214.119995117188,0.0,321.417358398438,0.0,2.0,0.0,3.5625,5.0,0.0,0.0,4.06130933761597,11.3125,6.40625,13.5892601013184,0.0,0.0,0.602841317653656
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%29,3.02611374855042,13.4320983886719,20.0433826446533,70.5,-0.169310256838799,0.914157330989838,0.0462423600256443,5.32544374465942,2.55999994277954,-0.407505929470062,32.9862174987793,0.376046687364578,2.0,752.049987792969,4.0,31.4238185882568,0.0,0.0,1.0,0.113402299582958,1.3893735408783,6.63197565078735,1.96925938129425,0.0414556711912155,0.314383894205093,0.416814535856247,0.0965318158268929,9.57081317901611,0.5,0.489242106676102
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%29,0.0,11.484375,24.89111328125,138.139999389648,-0.196324601769447,,-0.0423004776239395,4.88842964172363,2.57142853736877,0.155019819736481,26.0728435516357,-0.122808493673801,0.0,274.079986572266,0.0,22.8837566375732,0.0,4.0,0.0,0.287457466125488,1.03745746612549,2.52506470680237,1.31037068367004,0.111281804740429,0.499262422323227,0.25,0.119003258645535,5.69378614425659,0.338061690330505,0.369802713394165
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.81649661064148,7.0,8.54893779754639,26.2999992370605,-0.183973640203476,0.741032481193542,0.0750105679035187,4.16666650772095,3.83999991416931,-0.0217447988688946,5.99627590179443,-0.00594064220786095,1.0,154.020004272461,1.0,3.33209204673767,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.333333343267441,0.0,0.0,0.0,0.0,1.41421353816986,0.0,0.272876739501953
InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.0,8.0,23.7854957580566,3.24000000953674,-0.0948336124420166,0.682194530963898,-0.0846392065286636,5.14285707473755,5.0,0.141528129577637,10.8845453262329,-0.0368702225387096,4.0,268.029998779297,0.0,12.8069496154785,0.0,0.0,1.0,0.0,0.288675129413605,0.0,2.94168281555176,0.0,0.0,0.0,0.0,0.0,0.0,0.194723755121231
InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.0,9.0,12.0433835983276,73.129997253418,-0.0786714255809784,0.704835057258606,-0.0701884999871254,6.125,4.5,0.0912355184555054,10.1034860610962,-0.0843341127038002,4.0,252.050003051758,0.0,9.43529987335205,1.0,0.0,1.0,0.0,0.20412415266037,0.0,2.94168281555176,0.0,0.0,0.0,0.0,0.0,1.0,0.250739067792892
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%29,8.43891620635986,50.0,61.9770240783691,288.510009765625,-0.684777438640594,0.87755835056305,0.217532187700272,27.5625,24.1229667663574,0.176066890358925,78.1247863769531,-1.26083564758301,14.0,9214.16015625,0.0,91.8885192871094,0.0,20.0,0.0,0.0,4.36735963821411,18.2536315917969,14.2584552764893,0.0,0.0,0.733301997184753,0.0,35.7020988464355,0.0,1.58742237091064
InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.200000002980232,11.0,14.0433835983276,73.129997253418,-0.064105212688446,0.875546514987946,-0.0765813440084457,6.69421482086182,5.28925609588623,0.0156038934364915,13.9889516830444,0.00143692304845899,3.0,374.049987792969,1.0,12.4355783462524,1.0,1.0,1.0,0.0,0.492799282073975,0.0,2.40685200691223,0.0,0.0,0.0,0.0,2.14913988113403,1.0,0.254033863544464
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%2C1-3H3,4.98152256011963,17.4156379699707,26.3234062194824,43.3699989318848,-0.18057207763195,0.96955794095993,-0.00281045073643327,6.02055168151855,2.64412069320679,0.00770367262884974,50.3246421813965,-0.0109257949516177,8.0,2697.03002929688,2.0,41.9925537109375,0.0,9.0,0.0,0.428855359554291,2.71815133094788,5.91708946228027,10.5026302337646,0.327493518590927,0.957115232944489,1.08504247665405,0.699958086013794,20.5622844696045,0.0,0.390694141387939
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,0.0,13.0050001144409,50.3999519348145,18.4599990844727,-0.147959813475609,,-0.22543115913868,4.83555555343628,2.40000009536743,-0.067031167447567,65.4706115722656,0.0605561919510365,0.0,270.059997558594,0.0,42.8632583618164,0.0,12.0,0.0,0.16666667163372,1.60947573184967,9.51926708221436,1.53261888027191,0.0520833320915699,0.536491930484772,0.5,0.152568072080612,12.8930206298828,0.0,0.523164927959442
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%2C17H2,0.0,13.9591836929321,107.425109863281,60.1599998474121,-0.0717527121305466,0.885336756706238,0.0102145653218031,5.080078125,2.08601188659668,-0.0514332093298435,76.1769180297852,-0.180026113986969,0.0,442.049987792969,10.0,118.756385803223,0.0,0.0,0.0,0.16573129594326,1.54314255714417,17.2629127502441,3.81983685493469,0.0614449754357338,0.453905135393143,0.656827688217163,0.17352993786335,14.0497217178345,0.0,0.302769124507904
InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,6.125,15.6221981048584,84.8099975585938,-0.164597168564796,0.558733403682709,0.126476287841797,2.51999998092651,1.79999995231628,-0.108617559075356,11.336124420166,0.037992499768734,0.0,88.0400009155273,1.0,7.77965068817139,0.0,0.0,0.0,0.0833333358168602,0.577350258827209,0.5,1.0,0.0166666675359011,0.16666667163372,0.0,0.0298142395913601,2.14913988113403,0.0,0.217491880059242
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%29,0.0,18.0499992370605,34.2140007019043,155.410003662109,-0.318532943725586,0.930159211158752,-0.120017521083355,8.44444465637207,4.4963264465332,0.164539396762848,43.9893760681152,-0.395425349473953,3.0,916.109985351562,0.0,42.746940612793,2.0,4.0,1.0,0.0453609228134155,1.32572078704834,7.27411651611328,0.721124768257141,0.0261891391128302,0.200232788920403,0.499979764223099,0.0653670728206635,4.38449954986572,1.41421353816986,0.822011291980743
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,7.0,7.77446889877319,17.0699996948242,-0.0563381053507328,0.62628835439682,-0.012733674608171,6.0,6.0,-0.0030517578125,4.33209180831909,-0.00335530028678477,0.0,154.009994506836,4.0,3.33209204673767,0.0,0.0,0.0,0.0,0.0,0.0,5.67623996734619,0.0,0.0,0.0,0.0,0.0,0.0,0.139346495270729
InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.0,7.0,8.85443305969238,56.4599990844727,-0.0776967480778694,0.406741470098495,0.059097658842802,4.16666650772095,2.66666674613953,-0.0777772441506386,7.35654258728027,0.0226941145956516,1.0,79.0400009155273,0.0,4.0517430305481,1.0,0.0,1.0,0.0,0.20412415266037,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.147364437580109
InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.0,6.0,7.49444532394409,32.6699981689453,-0.0365616530179977,0.496519386768341,0.0336116552352905,3.20000004768372,3.0,-0.0252580642700195,4.8303689956665,-0.00276192044839263,1.0,139.029998779297,0.0,1.33209192752838,1.0,0.0,1.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.061939962208271
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%29,2.00788974761963,14.4099721908569,35.7489128112793,46.5299987792969,-0.172083809971809,0.860375463962555,-0.156778424978256,4.83555555343628,3.32179927825928,0.15294186770916,31.4449653625488,0.00575218442827463,1.0,783.049987792969,5.0,28.8032245635986,0.0,2.0,0.0,0.534517824649811,2.87827062606812,1.77103018760681,4.25141477584839,0.363080412149429,0.611966192722321,0.873700141906738,0.332137167453766,8.66465663909912,0.0,0.428459763526917
InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,0.0,9.2421875,15.1344566345215,39.1599998474121,-0.0528492480516434,0.865033209323883,-0.0140511747449636,3.53875231742859,1.546875,-0.0224783755838871,22.660737991333,0.0356923528015614,0.0,443.019989013672,10.0,16.3838348388672,0.0,0.0,0.0,0.37359693646431,0.894173979759216,5.14592981338501,7.31527996063232,0.110759600996971,0.648104131221771,0.191638320684433,0.144879311323166,14.2854290008545,0.0,0.133056908845901
InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.0,6.0,8.26891422271729,37.3800010681152,-0.0678412094712257,0.90482097864151,0.0813138857483864,2.22222232818604,3.0,-0.0542560070753098,5.32836771011353,0.0,0.0,91.0400009155273,0.0,0.0,0.0,0.0,1.0,0.0,0.666666686534882,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.0815666615962982
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%2C1-4H3,3.03957056999207,19.0476188659668,37.9383811950684,63.9700012207031,-0.349520891904831,0.874138176441193,0.097629152238369,9.20918369293213,7.70511293411255,0.0938657894730568,37.040454864502,-0.293636471033096,3.0,1516.06005859375,5.0,35.0936393737793,0.0,1.0,0.0,0.0833333358168602,2.29183745384216,0.793700516223907,5.152099609375,0.0277777779847383,0.100592233240604,0.433012694120407,0.0252291187644005,7.09485530853271,0.0,0.528229415416718
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%2C1-3H3,1.44224953651428,16.3718814849854,21.4944458007812,,-0.188120171427727,0.764633178710938,-0.10517455637455,7.85204076766968,4.4963264465332,0.245501697063446,31.6017646789551,-0.151039093732834,2.0,1469.03002929688,9.0,30.6572933197021,0.0,0.0,1.0,0.20412415266037,1.3896895647049,0.5,14.7575902938843,0.0569202154874802,0.102062076330185,0.488641947507858,0.0284601077437401,8.09352588653564,0.16666667163372,0.346744775772095
InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,1.3731781244278,12.0,15.4033708572388,82.3300018310547,-0.188544556498528,0.735043287277222,0.0662395134568214,6.50887584686279,5.32544374465942,-0.0458924546837807,16.4600296020508,-0.0348978824913502,2.0,352.059997558594,1.0,14.1548585891724,2.0,0.0,1.0,0.0,0.810617208480835,0.333333343267441,0.25,0.0,0.0,0.117851130664349,0.0,1.89148318767548,1.41421353816986,0.348159313201904
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%2B1,0.0,13.4320983886719,20.4033718109131,,-0.151437699794769,0.914094746112823,0.0203722715377808,6.25,3.72889423370361,-0.00092504604253918,24.4324111938477,-0.124864645302296,2.0,817.059997558594,5.0,22.5710258483887,0.0,2.0,1.0,0.334369868040085,1.15082406997681,2.24957680702209,8.1850233078003,0.0887164399027824,0.334931492805481,0.164266422390938,0.0786565616726875,8.36483192443848,1.0,0.340355277061462
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,4.0,19.4255065917969,0.0,-0.0043382914736867,0.566563844680786,-0.00867658294737339,3.0,4.0,0.0043382914736867,8.71275329589844,0.0,0.0,3.01999998092651,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0173531658947468
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%2B1,2.71137595176697,38.2360649108887,64.6222991943359,131.75,-0.370806515216827,0.944466829299927,0.061837837100029,17.4798278808594,10.5217390060425,0.0136310057714581,88.9937286376953,0.0157150253653526,4.0,5582.10009765625,25.0,88.6613540649414,0.0,0.0,1.0,0.435395419597626,4.70675182342529,8.14331722259521,0.0,0.143186122179031,0.452560126781464,1.19935870170593,0.163336232304573,45.8561210632324,0.0,0.628030180931091
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%29,0.0,28.0193901062012,61.8479270935059,229.710006713867,-0.334137707948685,0.893566191196442,0.0176456142216921,10.2849998474121,6.02770090103149,-0.154966369271278,87.10205078125,0.0932216495275497,0.0,1514.15002441406,16.0,89.3111724853516,1.0,0.0,0.0,0.252291202545166,5.54823064804077,12.8613319396973,9.74168682098389,0.0907095670700073,0.527537286281586,1.5820347070694,0.17900425195694,25.0843715667725,0.0,0.804372847080231
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0,12.0714282989502,37.3448333740234,51.3800010681152,-0.397071927785873,0.716443955898285,0.344842195510864,5.77777767181396,3.27272725105286,-0.114247798919678,31.7766342163086,-0.287226319313049,7.0,659.070007324219,0.0,33.3348693847656,0.0,1.0,1.0,0.0721687823534012,0.946923434734344,0.0,6.77558326721191,0.0433229357004166,0.174230858683586,0.27629292011261,0.0699819251894951,0.0,0.5,0.477108985185623
InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.669432938098907,8.59171581268311,13.5489377975464,18.4599990844727,-0.235097572207451,0.78868567943573,0.0804841443896294,3.80622839927673,1.85950410366058,0.0111519182100892,15.3283681869507,-0.0127060227096081,2.0,397.019989013672,6.0,10.9962759017944,0.0,1.0,0.0,0.234708055853844,0.537457466125488,1.65096366405487,5.57554531097412,0.0580769516527653,0.310301214456558,0.0833333358168602,0.0647992268204689,8.83114051818848,0.0,0.304060280323029
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%2C3-6H2,0.0,15.3900003433228,24.3122978210449,115.099998474121,-0.312102168798447,0.88420981168747,-0.0802818983793259,7.13580226898193,3.98615908622742,0.308429807424545,30.2268962860107,-0.210724323987961,4.0,682.090026855469,3.0,24.373498916626,1.0,0.0,2.0,0.383682519197464,1.22990751266479,0.825481832027435,5.69722318649292,0.11298480629921,0.523541152477264,0.359116762876511,0.107274606823921,6.41287565231323,1.21644043922424,0.587405264377594
InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,1.41421353816986,6.125,8.35998821258545,26.0200004577637,-0.00656501203775406,0.513675391674042,0.00125011580530554,2.51999998092651,1.48760330677032,-0.00265463534742594,8.49855613708496,5.97015277890023e-05,0.0,233.009994506836,5.0,2.16618514060974,0.0,0.0,0.0,0.0833333358168602,0.471404522657394,1.0,3.96540641784668,0.0277777779847383,0.16666667163372,0.16666667163372,0.0438152849674225,4.29827976226807,0.0,0.0158196594566107
InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.0,6.125,10.2689142227173,52.9000015258789,-0.0410769283771515,0.615347325801849,-0.00952873099595308,2.51999998092651,1.48760330677032,-0.0157069284468889,7.88211250305176,-0.0360031388700008,3.0,200.039993286133,0.0,4.21764993667603,1.0,2.0,1.0,0.201184466481209,0.492799282073975,0.0,1.88988161087036,0.0816496610641479,0.16666667163372,0.0,0.0349240861833096,2.38110160827637,1.0,0.146878257393837
InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.894427180290222,12.0,15.8178520202637,93.3600006103516,-0.0735858529806137,0.912031352519989,-0.132113918662071,6.50887584686279,6.25,0.0700886100530624,15.5424184799194,-0.015278541482985,3.0,493.059997558594,0.0,15.3211364746094,1.0,2.0,1.0,0.0,0.901047587394714,0.25,1.19055080413818,0.0,0.0,0.0,0.0,3.18138217926025,1.0,0.335940986871719
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%29,1.4816472530365,12.055401802063,18.1344566345215,32.5900001525879,-0.0770390778779984,0.877605974674225,0.0131463687866926,4.93827152252197,2.419753074646,0.00584734976291656,25.6644630432129,-0.018114160746336,1.0,752.02001953125,8.0,21.9965553283691,1.0,1.0,0.0,0.37359693646431,1.21787130832672,5.9316611289978,9.72837352752686,0.153896108269691,0.628175258636475,0.191638320684433,0.218667790293694,17.9952964782715,0.0,0.134301453828812
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%2C1H3,0.70085734128952,19.3263893127441,26.0978755950928,52.5999984741211,-0.373200178146362,0.907110452651978,0.20719438791275,10.7799997329712,6.42804956436157,-0.0427294597029686,35.317195892334,-0.318189740180969,4.0,1430.0400390625,9.0,34.645565032959,0.0,2.0,0.0,0.185395404696465,0.947694182395935,4.32963848114014,16.0009994506836,0.0598527938127518,0.168393835425377,0.248005643486977,0.050458237528801,16.7202339172363,0.0,0.550307333469391
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.5,6.125,8.0,0.0,-0.000279268540907651,0.843566119670868,-0.000278649618849158,3.11111116409302,1.79999995231628,-4.63812102680095e-05,7.0,-2.44767352342024e-06,1.0,268.0,5.0,3.0,,1.0,,0.102062076330185,0.20412415266037,0.0,7.73231601715088,0.0320750139653683,0.0721687823534012,0.0,0.0226804614067078,3.96540641784668,0.0,0.00121357454918325
InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,1.41421353816986,7.11111116409302,10.1344566345215,29.4300003051758,0.0033563687466085,0.563538908958435,-0.0142494114115834,3.23966932296753,1.70414197444916,-0.00345851643942297,11.1627397537231,-0.00454095983877778,0.0,184.020004272461,5.0,6.16246128082275,1.0,0.0,0.0,0.0833333358168602,0.402368932962418,1.0,3.96540641784668,0.0277777779847383,0.142258897423744,0.117851130664349,0.0402003787457943,4.29827976226807,0.0,0.0377203896641731
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,4.0,4.0,0.0,0.0,0.489666193723679,0.0,3.0,4.0,0.0,1.0,0.0,0.0,69.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
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%2C2-3H3,4.04875373840332,18.3673477172852,27.3234062194824,43.3699989318848,-0.198549151420593,0.81006771326065,0.0211812630295753,6.55785131454468,2.74934911727905,-0.00518210418522358,53.6567344665527,-0.00952187739312649,8.0,2536.03002929688,2.0,49.3246421813965,0.0,8.0,0.0,0.438638031482697,2.56876659393311,6.9050555229187,12.3649597167969,0.368305385112762,1.03485023975372,1.04595506191254,0.773914039134979,22.7578048706055,0.0,0.396180242300034
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.0,11.484375,23.8472099304199,35.25,-0.0615888610482216,0.855598151683807,-0.013026176020503,5.36507940292358,3.5,-0.0063239554874599,23.5642127990723,-0.0619644075632095,0.0,466.029998779297,12.0,14.7821063995361,0.0,0.0,0.0,0.16666667163372,0.98559856414795,1.53261888027191,8.69190216064453,0.0555555559694767,0.284517794847488,0.0,0.0702150091528893,12.3619976043701,0.0,0.158145248889923
InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,7.0,26.9316387176514,0.0,-0.160426452755928,0.61373907327652,-0.168829381465912,1.85185182094574,2.66666674613953,0.126409858465195,28.0140857696533,0.0,0.0,7.05000019073486,0.0,0.0,0.0,0.0,0.0,0.0,1.65470051765442,0.0,0.0,0.0,0.0,0.866025388240814,0.0,0.0,0.0,0.40569195151329
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%29,0.0,14.9173555374146,25.640588760376,29.1000003814697,-0.211519926786423,0.960477530956268,-0.214725509285927,5.65289258956909,3.12244892120361,0.215412691235542,37.5196762084961,-0.0362984612584114,1.0,644.049987792969,8.0,26.7419090270996,0.0,1.0,0.0,0.37359693646431,2.37977266311646,5.9316611289978,9.72837352752686,0.153896108269691,0.628175258636475,0.80401074886322,0.219937637448311,17.9952964782715,0.0,0.499009341001511
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,4.0,5.90892601013184,34.1399993896484,-0.00135040213353932,0.495076507329941,-0.0424556247889996,1.33333337306976,,0.0,0.0,0.0,0.0,24.0300006866455,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.087612047791481
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%2C1-3H3,7.74337148666382,19.93359375,34.1957511901855,92.6800003051758,-0.493002206087112,0.636690080165863,0.0223001558333635,7.60183238983154,2.92590022087097,-0.32501631975174,67.1833267211914,0.461525768041611,0.0,1548.07995605469,11.0,73.2762451171875,0.0,0.0,0.0,0.499485075473785,1.97248339653015,27.5482120513916,1.32454168796539,0.160224080085754,1.02427113056183,0.691060602664948,0.251238137483597,14.1603002548218,0.0,1.06453263759613
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%2C7H2,0.0,10.5155553817749,15.8544330596924,45.560001373291,-0.0746477469801903,0.764125883579254,0.0402817465364933,5.18559551239014,2.53439998626709,-0.0514110624790192,20.9936656951904,0.0421902388334274,4.0,602.039978027344,2.0,18.1871910095215,1.0,4.0,1.0,0.185395404696465,0.469416111707687,1.0,9.53586959838867,0.0893949195742607,0.165963649749756,0.136082768440247,0.0754867568612099,7.35996675491333,1.0,0.137881591916084
InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,0.0,9.09090900421143,14.0433835983276,80.3899993896484,-0.00785464141517878,0.577421963214874,-0.0252186134457588,3.59999990463257,2.21453285217285,-0.0120617337524891,17.2107582092285,-0.0661006271839142,0.0,179.050003051758,6.0,10.5462961196899,0.0,0.0,0.0,0.0680413842201233,0.971404492855072,1.65096366405487,1.65096366405487,0.0240562614053488,0.175366476178169,0.333333343267441,0.0354054644703865,5.85380077362061,0.0,0.1363325715065
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%29,0.0,22.6800003051758,39.4400520324707,,-0.274603754281998,0.651632845401764,0.112113937735558,10.3469390869141,6.49750089645386,-0.258172333240509,55.6004219055176,0.0262050144374371,0.0,1180.09997558594,14.0,50.1462745666504,1.0,0.0,0.0,0.253436774015427,2.51230525970459,4.64250040054321,10.931378364563,0.0766792371869087,0.32819864153862,0.580769538879395,0.0830052196979523,16.0254917144775,0.0,0.638088941574097
InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.5,9.09090900421143,12.079963684082,27.9599990844727,-0.0194039475172758,0.754510998725891,-0.00125383329577744,4.79289960861206,3.78698229789734,-0.0525638051331043,11.1632966995239,0.0175156276673079,0.0,374.029998779297,6.0,7.83092641830444,2.0,0.0,1.0,0.102062076330185,0.61237245798111,0.0,6.08364343643188,0.0320750139653683,0.0721687823534012,0.0,0.0143443830311298,3.04182171821594,1.41421353816986,0.0909542217850685
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,0.0,16.84375,27.4212837219238,127.449996948242,-0.126953318715096,,-0.251307457685471,6.48148155212402,3.16534781455994,-0.146527543663979,48.6331558227539,0.230812728404999,0.0,834.070007324219,1.0,44.1858177185059,0.0,12.0,0.0,0.168957859277725,1.96120929718018,15.1241436004639,2.60102272033691,0.0618999414145947,0.533011436462402,0.62265956401825,0.11434417963028,15.9185342788696,0.0,0.730861186981201
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%2920,0.0,13.4399995803833,98.9020080566406,17.0699996948242,0.113576859235764,0.516901016235352,-0.149102911353111,2.22222232818604,0.449999988079071,-0.709297060966492,273.047332763672,0.187556475400925,0.0,205.110000610352,1.0,258.300506591797,0.0,1.0,0.0,3.57286286354065,4.49102544784546,0.0,0.0,3.82886695861816,10.947527885437,5.66212558746338,11.9094018936157,0.0,0.0,0.650667309761047
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%2C1H3,1.49918401241302,17.8111991882324,26.4033718109131,75.5999984741211,-0.0238393116742373,0.97254204750061,-0.134345144033432,7.92000007629395,4.15879011154175,-0.0303812120109797,41.7340431213379,0.0746041536331177,0.0,938.059997558594,13.0,37.8409767150879,1.0,0.0,0.0,0.206930264830589,1.59929239749908,6.72347736358643,8.92957592010498,0.0726673752069473,0.435882389545441,0.423946142196655,0.118647456169128,17.8824920654297,0.577350258827209,0.255127787590027
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%29,4.08059597015381,16.0555553436279,20.3234062194824,46.5299987792969,-0.169066414237022,0.975522100925446,0.0174490232020617,6.96320009231567,5.26748991012573,0.010251346975565,27.3209190368652,0.000887386791873723,3.0,1294.03002929688,4.0,17.6604595184326,0.0,2.0,0.0,0.0680413842201233,2.03019595146179,1.68811810016632,4.92238664627075,0.0240562614053488,0.184195280075073,0.814774572849274,0.0579334497451782,8.35253810882568,0.0,0.331906646490097
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%2C15H2,0.0,12.055401802063,18.9089260101318,60.1599998474121,-0.0788714662194252,0.814218044281006,-0.00414506532251835,4.59183692932129,1.96000003814697,0.00671388627961278,33.9891052246094,-0.147704586386681,0.0,512.030029296875,10.0,29.6532897949219,0.0,0.0,0.0,0.188411757349968,1.21790635585785,10.4148330688477,6.63059282302856,0.0674590393900871,0.421664476394653,0.425380796194077,0.114565081894398,17.832727432251,0.0,0.264831691980362
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,4.44149208068848,7.11111116409302,9.0,0.0,-0.000931941729504615,0.515122056007385,-0.00120459171012044,2.72222232818604,1.70414197444916,-0.00050750479567796,10.0,-0.000665234925691038,0.0,369.0,3.0,4.0,,0.0,,0.0680413842201233,0.760079681873322,1.65096366405487,1.65096366405487,0.0240562614053488,0.20412415266037,0.16666667163372,0.0721687823534012,5.85380077362061,0.0,0.00474509876221418
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%29,1.0,13.0,24.1161251068115,85.4899978637695,-0.189451888203621,0.775708138942719,0.063002422451973,7.40816307067871,6.12244892120361,-0.0110470522195101,19.9023017883301,-0.148000985383987,3.0,420.070007324219,0.0,19.8262481689453,2.0,1.0,1.0,0.0,0.810617208480835,0.333333343267441,1.10520946979523,0.0,0.0,0.117851130664349,0.0,2.24957680702209,1.41421353816986,0.351063847541809
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%2C5-6H2,0.0,15.5232000350952,26.6468143463135,110.379997253418,-0.118472687900066,0.662061035633087,-0.262093782424927,5.25,2.25921511650085,0.176053449511528,52.0792541503906,0.121241338551044,2.0,1059.06005859375,9.0,42.7558479309082,0.0,1.0,0.0,0.410886287689209,2.37328267097473,12.7888317108154,4.299147605896,0.20584724843502,1.04570031166077,0.767676472663879,0.373236387968063,18.8937854766846,0.0,0.488663256168365
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,3.0,46.2580909729004,0.0,-0.0118375355377793,0.7523393034935,-0.00281726010143757,2.0,0.0,0.0,0.0,0.0,1.0,43.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0293095912784338
InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,3.67871379852295,15.0588235855103,20.8178520202637,68.1999969482422,-0.305740475654602,0.775420188903809,0.128591746091843,7.43801641464233,5.01760005950928,-0.0389895476400852,27.036413192749,-0.0879008546471596,0.0,689.059997558594,6.0,24.0400447845459,1.0,1.0,1.0,0.0833333358168602,1.21298611164093,2.52506470680237,3.96540641784668,0.0277777779847383,0.117851130664349,0.25,0.0226804614067078,5.91147565841675,1.0,0.459387540817261
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,3.20000004768372,5.77446889877319,13.1400003433228,-0.0772636160254478,0.343233495950699,0.0034948168322444,1.44000005722046,0.639999985694885,0.0,0.0,0.0,2.0,101.01000213623,1.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,4.24264049530029,0.0,0.0,0.0,0.0,0.0,0.0,0.147537589073181
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%29,1.56385934352875,13.9591836929321,23.2323341369629,76.0699996948242,-0.361610144376755,0.840733528137207,0.0200838837772608,5.41311120986938,2.38016533851624,-0.372177600860596,37.649845123291,0.454792648553848,2.0,747.059997558594,6.0,36.2536315917969,0.0,0.0,0.0,0.267583131790161,1.43403172492981,8.85754203796387,2.85294985771179,0.0843168050050735,0.465643167495728,0.500147879123688,0.150603219866753,13.104603767395,0.0,0.780692458152771
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%29,0.0,12.4567470550537,17.7999401092529,,-0.0563267841935158,0.83523541688919,-0.0625165328383446,6.07438039779663,3.76923084259033,-0.0144907310605049,22.7141990661621,0.0242915917187929,2.0,784.049987792969,6.0,16.2432613372803,2.0,3.0,0.0,0.170103460550308,0.89516818523407,2.18224716186523,6.93297576904297,0.0737416818737984,0.256364077329636,0.117851130664349,0.0778678804636002,7.89757919311523,0.0,0.208152368664742
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0,4.16666650772095,12.847728729248,63.189998626709,-0.111370421946049,0.734724938869476,0.0383092723786831,1.63265311717987,0.979591846466064,-0.00447946460917592,5.33957052230835,0.0,2.0,114.029998779297,0.0,0.0,1.0,0.0,0.0,0.144337564706802,0.288675129413605,0.0,1.0,0.0750000029802322,0.0,0.0,0.0,1.0,0.0,0.155081227421761
InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.0,10.0,13.4033708572388,96.9800033569336,-0.13923205435276,0.659550905227661,0.0976844355463982,5.76000022888184,4.48000001907349,-0.111065544188023,12.7403774261475,0.0899481326341629,3.0,234.059997558594,0.0,10.8779554367065,1.0,1.0,1.0,0.0,0.5,0.0,2.38110160827637,0.0,0.0,0.16666667163372,0.0,1.04004192352295,1.0,0.243824675679207
InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,2.14913988113403,10.0,48.5637664794922,0.0,-0.0612578578293324,0.628272354602814,-6.364424189087e-05,4.0,3.11111116409302,0.000172497937455773,43.0394058227539,-0.0604181848466396,0.0,54.0499992370605,1.0,35.1359329223633,0.0,0.0,0.0,0.0,1.05156683921814,3.96540641784668,0.0,0.0,0.0,0.496011286973953,0.0,0.0,0.0,0.148995578289032
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0,9.09090900421143,14.0433835983276,80.3899993896484,0.00111918337643147,0.727836012840271,-0.0298900306224823,3.59999990463257,2.21453285217285,-0.0702929496765137,17.2107582092285,-0.0121892811730504,0.0,179.050003051758,6.0,13.9017562866211,,0.0,,0.0680413842201233,0.993793487548828,1.65096366405487,1.65096366405487,0.0240562614053488,0.175366476178169,0.232307806611061,0.0354054644703865,5.85380077362061,0.0,0.141830280423164
InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.0,6.0,7.85443305969238,56.4599990844727,-0.0806895345449448,0.754055917263031,0.0653918832540512,3.20000004768372,3.0,-0.091814711689949,5.19035720825195,0.0310735702514648,0.0,34.0400009155273,0.0,1.55346596240997,1.0,0.0,1.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.152077585458755
InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,1.5,7.0,13.847728729248,54.4000015258789,-0.158222705125809,0.730008721351624,0.127835690975189,3.06122446060181,2.66666674613953,-0.0897039845585823,11.5079116821289,0.0295907892286777,0.0,214.029998779297,0.0,2.0,1.0,0.0,1.0,0.0,0.569035589694977,0.0,0.0,0.0,0.0,0.235702261328697,0.0,0.0,0.5,0.18100044131279
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%29,0.0,16.84375,31.89111328125,130.710006713867,-0.177051872014999,0.772310554981232,-0.0160994585603476,7.71349859237671,3.92561984062195,0.042565830051899,45.7177848815918,-0.0482301823794842,3.0,1059.07995605469,7.0,38.3542404174805,1.0,1.0,0.0,0.274971663951874,1.30274939537048,6.07259321212769,7.03273344039917,0.150389090180397,0.528555750846863,0.386082768440247,0.188246607780457,13.9972095489502,0.536342144012451,0.36421200633049
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,17.0,25.7482891082764,54.5699996948242,-0.579319775104523,0.821676850318909,0.583196222782135,11.1111106872559,9.67901229858398,-0.310027956962585,26.721622467041,-0.000262431451119483,9.0,1577.05004882812,0.0,26.721622467041,0.0,6.0,0.0,0.0,0.926776707172394,0.0,8.99300861358643,0.0,0.0,0.0,0.0,0.0,0.0,0.550389409065247
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%2C1H3,0.846259415149689,16.84375,23.8544330596924,45.560001373291,-0.0674428567290306,0.784782648086548,0.0217650923877954,8.203125,4.30839014053345,-0.0160179641097784,34.8274803161621,-0.00240870774723589,0.0,1059.0400390625,13.0,27.4951095581055,1.0,0.0,1.0,0.234708055853844,1.07590913772583,3.10267162322998,17.3592090606689,0.0741894543170929,0.358413755893707,0.253933906555176,0.0870464593172073,19.2660350799561,0.63245552778244,0.128704473376274
InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,6.0,18.2188854217529,0.0,-0.147717878222466,0.611274480819702,-0.0974597111344337,1.63265311717987,5.33333349227905,0.0759299248456955,14.0070428848267,0.0,1.0,19.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,1.56066012382507,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.338495314121246
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,7.11111116409302,10.9089260101318,34.1399993896484,0.000768145197071135,0.563629269599915,-0.0163359250873327,3.23966932296753,2.0,-0.0120759401470423,10.660737991333,-0.000895114382728934,0.0,124.029998779297,6.0,6.49455308914185,,0.0,,0.102062076330185,0.5,0.0,6.08364343643188,0.0320750139653683,0.0589255653321743,0.16666667163372,0.0143443830311298,3.04182171821594,0.0,0.0571355521678925
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%2C1-3H3,2.14474034309387,14.0625,18.6833953857422,72.7200012207031,-0.0804924666881561,0.804325938224792,-0.0697846859693527,5.55765581130981,5.26446294784546,0.0604919455945492,21.7122039794922,-0.0736322179436684,1.0,985.039978027344,5.0,20.4314842224121,0.0,1.0,0.0,0.0680413842201233,2.54037928581238,2.94168281555176,2.24957680702209,0.0240562614053488,0.175366476178169,0.117851130664349,0.0354054644703865,8.81719398498535,0.0,0.264421671628952
InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.0,7.11111116409302,17.7566547393799,,-0.0655553415417671,0.784060537815094,0.017064917832613,2.72222232818604,1.70414197444916,-0.0702171847224236,14.6355266571045,-0.0103435898199677,1.0,124.059997558594,0.0,7.13110399246216,0.0,0.0,0.0,0.185892507433891,0.788675129413605,0.5,0.0,0.118401698768139,0.20412415266037,0.16666667163372,0.0735943987965584,1.41421353816986,0.333333343267441,0.191486939787865
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,6.125,10.2689142227173,41.9000015258789,-0.114698752760887,0.622421741485596,-0.0674794390797615,3.11111116409302,1.79999995231628,0.0658413767814636,8.55002021789551,-0.0525126047432423,4.0,200.039993286133,0.0,4.21764993667603,1.0,0.0,1.0,0.102062076330185,0.20412415266037,0.0,3.30192732810974,0.0456435456871986,0.0721687823534012,0.0,0.020412415266037,0.0,1.0,0.246514722704887
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,5.76000022888184,9.77446937561035,13.1400003433228,-0.0684775412082672,0.669159293174744,-0.00928083527833223,2.31952667236328,0.996539771556854,0.00477154599502683,9.66418361663818,0.000461352872662246,2.0,252.009994506836,5.0,4.33209180831909,,1.0,,0.25,0.333333343267441,1.0,6.86171770095825,0.0867033451795578,0.294627815485001,0.0833333358168602,0.0820131227374077,6.6689920425415,0.0,0.145050957798958
InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.0,9.0,10.4944448471069,32.6699981689453,-0.0322722084820271,0.784304082393646,0.0289655271917582,6.125,4.5,-0.021219402551651,9.32892513275146,-0.00431462144479156,4.0,412.029998779297,0.0,7.99655437469482,1.0,2.0,1.0,0.0,0.20412415266037,0.0,2.94168281555176,0.0,0.0,0.0,0.0,0.0,1.0,0.058386106044054
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%2C1-4H3,3.11060929298401,15.3900003433228,19.7199764251709,6.48000001907349,-0.112346433103085,0.635734438896179,0.0193568989634514,7.13580226898193,4.5,0.0122478641569614,26.6647415161133,0.00971546303480864,1.0,1422.02001953125,10.0,20.3323707580566,0.0,1.0,2.0,0.16666667163372,1.40824830532074,1.53261888027191,11.8767204284668,0.0555555559694767,0.214076176285744,0.333333343267441,0.0641289129853249,14.3116302490234,0.0,0.166427701711655
InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,0.0,10.5155553817749,16.6289024353027,55.7299995422363,-0.0453727915883064,0.769228041172028,0.0108600566163659,4.67999982833862,2.34319519996643,-0.0507097020745277,20.4916648864746,0.0264736991375685,4.0,547.049987792969,2.0,18.685188293457,1.0,3.0,1.0,0.234708055853844,0.75809121131897,1.0,7.57547664642334,0.13458089530468,0.359116762876511,0.136082768440247,0.137203335762024,6.88320255279541,0.894427180290222,0.15338571369648
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%29,0.0,12.4567470550537,26.3055934906006,132.679992675781,-0.326386094093323,,0.0941291823983192,5.55765581130981,3.02972650527954,0.015651723369956,26.7674541473389,-0.0442486554384232,0.0,244.080001831055,0.0,27.6612510681152,1.0,4.0,0.0,0.287457466125488,1.03745746612549,2.52506470680237,1.68811810016632,0.107108667492867,0.474854648113251,0.25,0.114507332444191,6.43187379837036,0.338061690330505,0.50411731004715
InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.0,4.0,12.4872226715088,9.22999954223633,-0.183451265096664,0.528099417686462,0.0894276946783066,3.0,4.0,-0.0217280369251966,2.95173740386963,0.0,1.0,52.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.231503203511238
InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,1.78885436058044,11.0,14.0433835983276,66.8099975585938,-0.0683930963277817,0.68603378534317,-0.106270141899586,5.625,6.40000009536743,0.0788701996207237,12.4358568191528,-0.101844497025013,2.0,290.049987792969,2.0,13.7676706314087,1.0,0.0,1.0,0.0,1.0206207036972,0.25,0.5,0.0,0.0,0.0,0.0,2.30940103530884,1.0,0.331898510456085
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,6.0,22.9744453430176,37.2999992370605,-0.10978115350008,0.640151858329773,-0.157440677285194,2.22222232818604,3.0,0.100744463503361,15.7279424667358,0.0,0.0,19.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,1.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.332954734563828
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.669432938098907,8.59171581268311,13.5489377975464,18.4599990844727,-0.233780384063721,0.829864978790283,0.0791313424706459,3.80622839927673,1.85950410366058,0.00869257375597954,15.3283681869507,-0.00417374027892947,3.0,493.019989013672,5.0,10.9962759017944,0.0,2.0,0.0,0.234708055853844,0.537457466125488,1.65096366405487,5.57554531097412,0.0580769516527653,0.310301214456558,0.0833333358168602,0.0647992268204689,8.83114051818848,0.0,0.301699161529541
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.965489387512207,8.10000038146973,11.4944448471069,61.2700004577637,-0.0911379382014275,0.777408599853516,-0.0213753432035446,3.40828394889832,1.99111115932465,0.0269944109022617,13.8823909759521,-0.0351531729102135,0.0,310.029998779297,6.0,8.19063568115234,0.0,0.0,0.0,0.0680413842201233,0.6910440325737,1.65096366405487,1.65096366405487,0.0240562614053488,0.184195280075073,0.117851130664349,0.0375987067818642,5.85380077362061,0.0,0.186346635222435
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%2C16-17H2,0.0,13.4320983886719,33.1454849243164,52.0400009155273,-0.0219810679554939,0.660817742347717,-0.0463068820536137,5.76000022888184,3.48444437980652,0.0321035832166672,37.3562355041504,-0.00403363490477204,1.0,628.039978027344,10.0,24.1393203735352,0.0,1.0,0.0,0.136082768440247,1.35105729103088,4.50854015350342,7.25204372406006,0.0481125228106976,0.368390560150146,0.333333343267441,0.116352938115597,15.8385400772095,0.0,0.0922558382153511
InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.200000002980232,10.0,12.6289024353027,76.75,-0.112798593938351,0.771980822086334,0.0917155742645264,5.76000022888184,4.48000001907349,-0.083014041185379,12.4082860946655,0.0257974360138178,3.0,310.049987792969,0.0,10.4906749725342,1.0,2.0,1.0,0.0,0.5,0.0,2.38110160827637,0.0,0.0,0.16666667163372,0.0,1.04004192352295,1.0,0.157817542552948
InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,2.40685200691223,8.10000038146973,11.1344566345215,35.25,-0.0918105766177177,0.792839884757996,0.00808273255825043,3.40828394889832,1.99111115932465,0.00743920495733619,13.1627397537231,-0.039257850497961,0.0,351.019989013672,5.0,6.8303689956665,0.0,0.0,0.0,0.0680413842201233,0.675528645515442,1.65096366405487,1.65096366405487,0.0240562614053488,0.184195280075073,0.16666667163372,0.0477660782635212,5.85380077362061,0.0,0.16592912375927
InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,2.30619406700134,14.0625,26.0361614227295,35.5299987792969,-0.230215713381767,0.757385015487671,-0.0790661796927452,6.07438039779663,4.42361116409302,0.168839812278748,28.7770557403564,-0.107814475893974,1.0,721.039978027344,6.0,20.6121978759766,0.0,0.0,0.0,0.0833333358168602,1.74740028381348,0.793700516223907,3.30917620658875,0.0277777779847383,0.142258897423744,0.492799282073975,0.0428372696042061,6.24414920806885,0.0,0.446959018707275
InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,13.0,14.4944448471069,32.6699981689453,-0.0322742648422718,0.507854998111725,0.0289573762565851,10.0833330154419,8.33333301544189,-0.0211942940950394,13.3289251327515,-0.00434269802644849,8.0,1000.03002929688,0.0,12.3289251327515,1.0,6.0,1.0,0.0,0.20412415266037,0.0,9.65811824798584,0.0,0.0,0.0,0.0,0.0,1.0,0.0583857148885727
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.0,7.11111116409302,17.4327297210693,52.0400009155273,-0.0117154391482472,0.608439147472382,-0.0168144591152668,2.72222232818604,1.70414197444916,-0.00374627718701959,17.0104885101318,-0.010968217626214,0.0,184.029998779297,6.0,6.64409589767456,0.0,0.0,0.0,0.0680413842201233,0.760079681873322,1.65096366405487,1.65096366405487,0.0240562614053488,0.20412415266037,0.16666667163372,0.0550550147891045,5.85380077362061,0.0,0.0609119385480881
InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,1.31037068367004,7.11111116409302,10.5489377975464,40.4599990844727,-0.0269777867943048,0.691861689090729,-0.0638048350811005,2.72222232818604,1.70414197444916,0.0323517434298992,12.1028366088867,0.00304809585213661,0.0,217.020004272461,5.0,4.99627590179443,0.0,0.0,0.0,0.0680413842201233,0.760079681873322,1.65096366405487,1.65096366405487,0.0240562614053488,0.20412415266037,0.16666667163372,0.0455728359520435,5.85380077362061,0.0,0.122534051537514
InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.0,6.0,13.9738206863403,35.5299987792969,-0.445845037698746,,0.371464520692825,3.20000004768372,3.0,-0.193221598863602,5.32836771011353,0.0346191860735416,0.0,91.0400009155273,0.0,1.0,0.0,0.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.465965896844864
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%29,1.67081260681152,12.055401802063,18.4399528503418,,-0.186243087053299,0.92533951997757,0.120791390538216,4.93827152252197,2.29072308540344,-0.0433683693408966,28.0218410491943,0.0065618297085166,0.0,689.039978027344,7.0,20.5232849121094,0.0,0.0,1.0,0.438349395990372,1.06423509120941,4.20685720443726,8.56995296478271,0.121272623538971,0.597037613391876,0.366024911403656,0.122438780963421,11.1945810317993,0.81649661064148,0.212785378098488
InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.0,9.0,11.2689142227173,52.9000015258789,-0.0607579573988914,0.811522126197815,-0.0140302442014217,6.125,4.5,0.0263093709945679,9.71620559692383,-0.0614690110087395,3.0,252.039993286133,1.0,8.71592712402344,1.0,0.0,1.0,0.0,0.20412415266037,0.0,2.94168281555176,0.0,0.0,0.0,0.0,0.0,1.0,0.15898697078228
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,1.0,2.25,4.77446889877319,12.5299997329712,-0.0811988413333893,0.937525689601898,-0.00624010059982538,0.479999989271164,0.444444447755814,0.0,0.0,0.0,1.0,88.0100021362305,0.0,0.0,0.0,1.0,0.0,0.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.174877882003784
InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.965489387512207,12.0,15.8178520202637,98.9899978637695,-0.0817853286862373,0.963523209095001,-0.267679393291473,6.50887584686279,6.25,0.0928576365113258,16.3720760345459,0.0839372277259827,2.0,397.059997558594,1.0,11.6841993331909,1.0,1.0,0.0,0.0,0.879652798175812,1.10520946979523,0.5,0.0,0.0,0.16666667163372,0.0,2.94168281555176,0.0,0.468659460544586
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%2C1H3,0.365148365497589,13.0666666030884,17.6289024353027,65.7900009155273,-0.105050474405289,0.730902850627899,0.0438708811998367,7.30246925354004,5.03999996185303,-0.0698045045137405,19.3252010345459,0.0187144260853529,3.0,690.049987792969,2.0,15.0482978820801,1.0,3.0,1.0,0.102062076330185,0.6910440325737,1.0,7.29830408096313,0.0248451996594667,0.0589255653321743,0.117851130664349,0.0143443830311298,6.55071020126343,0.755928933620453,0.221764966845512
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0,6.125,10.2689142227173,66.2399978637695,-0.232659354805946,0.46042075753212,0.204133242368698,2.51999998092651,1.79999995231628,-0.158524662256241,8.66073799133301,0.0489036701619625,0.0,88.0400009155273,1.0,4.66002702713013,0.0,0.0,0.0,0.0833333358168602,0.577350258827209,0.5,1.0,0.0166666675359011,0.16666667163372,0.0,0.01490711979568,2.14913988113403,0.0,0.276294201612473
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%29,1.15470051765442,13.4320983886719,21.5378284454346,107.150001525879,-0.234938621520996,0.85552591085434,-0.0896420702338219,5.76000022888184,3.48444437980652,0.213913664221764,25.3413372039795,-0.0499969944357872,1.0,512.080017089844,3.0,19.5431289672852,2.0,1.0,1.0,0.411866188049316,1.39516818523407,1.55034387111664,2.10257887840271,0.112196035683155,0.523541152477264,0.284517794847488,0.0852115377783775,5.89347696304321,1.33748066425323,0.448953568935394
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%2C1H3,1.19055080413818,17.3553714752197,29.8472099304199,12.4700002670288,-0.149667173624039,0.632685244083405,-0.101993225514889,9.90397834777832,6.328125,0.203186631202698,30.3243846893311,-0.0878813937306404,4.0,1516.03002929688,11.0,28.3983058929443,0.0,1.0,1.0,0.20412415266037,0.810617208480835,0.793700516223907,19.996166229248,0.0641500279307365,0.144337564706802,0.117851130664349,0.0357750318944454,11.8647785186768,0.0,0.291793048381805
InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,10.5155553817749,14.7199764251709,24.7199993133545,0.000355407071765512,0.623846888542175,-0.0415356457233429,5.77777767181396,3.59183669090271,-0.00281815812923014,16.3294811248779,0.00767384842038155,0.0,443.019989013672,12.0,10.9971113204956,2.0,0.0,0.0,0.20412415266037,0.40824830532074,0.333333343267441,12.7378730773926,0.0641500279307365,0.144337564706802,0.0,0.0286887660622597,7.16293048858643,0.0,0.0671116709709167
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,0.0,14.4099721908569,64.2765197753906,0.0,-0.0236948952078819,0.752074420452118,-0.0874064490199089,5.55102062225342,2.65927982330322,0.019843515008688,90.1753387451172,0.0243219211697578,0.0,223.059997558594,10.0,62.8463554382324,0.0,0.0,0.0,0.111111111938953,1.51337039470673,11.2405834197998,2.40685200691223,0.0416666679084301,0.397483348846436,0.707078158855438,0.162570014595985,12.0374526977539,0.0,0.174161672592163
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,6.0,21.4255065917969,0.0,-0.0503204874694347,0.693940103054047,-3.27980269503314e-05,5.0,5.33333349227905,0.0264205373823643,6.90347480773926,-0.0490519925951958,2.0,91.0199966430664,2.0,5.90347480773926,0.0,0.0,0.0,0.0,0.0,0.0,3.96540641784668,0.0,0.0,0.0,0.0,0.0,0.0,0.0981695801019669
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%29,5.373779296875,11.1111106872559,17.079963684082,,-0.0559592358767986,0.672187089920044,0.00576782831922174,4.03292179107666,1.67521369457245,-0.0591857060790062,29.8280372619629,0.0498686246573925,0.0,985.030029296875,5.0,24.7170867919922,0.0,2.0,0.0,0.33052721619606,1.21379792690277,10.8793230056763,3.96540641784668,0.151780605316162,0.722711324691772,0.451980829238892,0.310428500175476,8.77423095703125,0.0,0.133231282234192
InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.0,7.11111116409302,11.1599283218384,107.639999389648,-0.219010308384895,0.566714465618134,0.25616443157196,2.72222232818604,2.0,-0.228743344545364,10.4956674575806,0.0794921293854713,0.0,153.059997558594,0.0,8.15992832183838,0.0,0.0,0.0,0.0680413842201233,0.866025388240814,1.5,0.0,0.015625,0.20412415266037,0.0,0.0234375,0.0,0.0,0.224194183945656
InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,3.0,46.2580909729004,0.0,-0.00670298840850592,0.793355107307434,-0.00154212629422545,2.0,0.0,0.0,0.0,0.0,0.0,19.0100002288818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0164902284741402
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,3.0,10.7127532958984,0.0,-0.0112892696633935,0.716221928596497,-0.00265132472850382,2.0,0.0,0.0,0.0,0.0,0.0,19.0100002288818,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0278811901807785
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,4.16666650772095,6.0,0.0,0.0,0.282414197921753,0.0,2.22222232818604,1.33333337306976,0.0,3.0,0.0,0.0,114.0,6.0,0.0,,0.0,,0.125,0.0,0.0,9.1254653930664,0.0370370373129845,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,1.0,5.14285707473755,8.54893779754639,26.2999992370605,-0.153966680169106,0.693903207778931,0.0748017728328705,1.23966944217682,0.666666686534882,-0.0572047531604767,6.66045999526978,0.0,1.0,183.020004272461,0.0,0.0,0.0,0.0,0.0,0.433012694120407,1.2546010017395,0.0,0.0,0.131094351410866,0.144337564706802,0.492799282073975,0.0294627826660872,0.5,0.0,0.272739320993423
InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,1.0,10.0,13.0433835983276,73.129997253418,-0.0702354088425636,0.524158954620361,-0.0694987028837204,5.76000022888184,5.53086423873901,0.0811028182506561,11.2696714401245,-0.0802550092339516,3.0,351.049987792969,0.0,11.6014852523804,1.0,1.0,1.0,0.0,0.61237245798111,0.0,1.65096366405487,0.0,0.0,0.0,0.0,1.31037068367004,1.0,0.240894138813019
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%2C1-4H3,7.42786931991577,17.4156379699707,26.6833953857422,38.7700004577637,-0.210522040724754,,-0.0990970209240913,6.3106575012207,2.82333326339722,-0.232138082385063,52.3180313110352,0.530371069908142,0.0,1564.0400390625,3.0,53.0325355529785,0.0,9.0,1.0,0.224656850099564,2.55581068992615,13.1870088577271,5.80259275436401,0.0768057405948639,0.607585906982422,0.546985328197479,0.170689880847931,17.2723503112793,0.0,0.557066082954407
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,1.0,4.0,5.13445711135864,44.0800018310547,-0.0441818237304688,0.87976336479187,-0.00407429318875074,1.33333337306976,,0.0,0.0,0.0,0.0,52.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0965122357010841
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,10.0833330154419,58.2765197753906,0.0,-3.46944695195361e-18,0.374626159667969,-0.0946522802114487,3.3950617313385,1.5625,-0.0473261401057243,90.6973724365234,3.46944695195361e-18,0.0,12.0600004196167,6.0,69.986946105957,0.0,0.0,0.0,0.0370370373129845,1.15470051765442,9.1254653930664,0.0,0.015625,0.222222223877907,0.666666686534882,0.106302507221699,0.0,0.0,0.189304560422897
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,6.125,23.4255065917969,0.0,-0.0152897946536541,0.551628649234772,-0.00233003846369684,2.51999998092651,1.79999995231628,-0.00136178592219949,14.8069496154785,-0.0231314580887556,0.0,88.0199966430664,6.0,5.90347480773926,0.0,0.0,0.0,0.0833333358168602,0.577350258827209,0.333333343267441,3.30192732810974,0.0277777779847383,0.16666667163372,0.0,0.0629940778017044,5.65685415267944,0.0,0.0509229935705662
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,6.0,12.0081768035889,0.0,-0.111502200365067,0.515426516532898,-0.1672533005476,2.22222232818604,3.0,0.111502200365067,10.0081768035889,0.0,0.0,5.03999996185303,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,1.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.3345066010952
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%2C1-6H3,6.3576922416687,22.0416660308838,25.5489387512207,26.2999992370605,-0.17776820063591,0.688793659210205,0.0595415756106377,10.87109375,8.79238796234131,-0.0149074355140328,31.6641845703125,-0.0144465304911137,4.0,2584.02001953125,6.0,27.9962768554688,0.0,3.0,0.0,0.0589255653321743,2.38962864875793,1.97008371353149,10.9012756347656,0.0441941730678082,0.218443363904953,0.367851138114929,0.158098042011261,12.6900701522827,0.0,0.283362030982971
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%2C1-2H3,3.15561699867249,16.3718814849854,21.5489387512207,40.4599990844727,-0.0354328788816929,0.878959596157074,-0.0208534728735685,7.85204076766968,4.25,-0.00503200432285666,31.3283672332764,-0.00484115490689874,2.0,1301.02001953125,10.0,28.6641845703125,0.0,2.0,0.0,0.16666667163372,1.18284916877747,5.00828838348389,12.1977014541626,0.0555555559694767,0.262891709804535,0.191638320684433,0.0526229776442051,21.1690063476562,0.0,0.112795472145081
InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.0,9.09090900421143,36.4616661071777,46.5299987792969,-0.27748766541481,0.662602543830872,0.224535048007965,3.1640625,1.60000002384186,-0.34016889333725,34.5669479370117,0.0751860663294792,0.0,86.0599975585938,1.0,46.0954704284668,0.0,0.0,0.0,0.281063169240952,1.10829901695251,6.33538293838501,0.0,0.0756222903728485,0.462506860494614,0.389911323785782,0.106373578310013,0.0,0.0,0.499897450208664
InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.81649661064148,10.0833330154419,14.2689142227173,49.7400016784668,-0.0959643051028252,0.770447015762329,0.0642026141285896,4.88888883590698,2.77777767181396,-0.0894711911678314,17.7124824523926,0.0298760123550892,0.0,268.040008544922,5.0,13.4354858398438,1.0,0.0,1.0,0.102062076330185,0.594819009304047,1.0,6.08364343643188,0.0320750139653683,0.0589255653321743,0.232307806611061,0.0160375069826841,4.74510288238525,1.0,0.184992045164108
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%2C1-2H3,3.78969693183899,12.4567470550537,16.7199764251709,52.0400009155273,-0.0131299579516053,0.761363327503204,0.00250134104862809,5.10416650772095,2.83111119270325,-0.00530712259933352,24.9971122741699,4.7607423766749e-05,0.0,849.02001953125,8.0,16.3323707580566,0.0,0.0,0.0,0.136082768440247,1.27614235877991,5.26933193206787,5.46963167190552,0.0481125228106976,0.350732952356339,0.416666656732559,0.0999465584754944,15.0080585479736,0.0,0.0316393189132214
InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,3.41278743743896,12.4567470550537,19.4033718109131,84.7399978637695,-0.181241571903229,,-0.102529749274254,5.10416650772095,3.02972650527954,0.265766769647598,25.3171653747559,-0.218448951840401,0.0,436.059997558594,0.0,22.1558494567871,0.0,6.0,0.0,0.20412415266037,1.41068363189697,3.95055055618286,0.965489387512207,0.0466586165130138,0.446958005428314,0.25,0.071328766644001,6.12046384811401,0.400000005960464,0.378622680902481
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%2C1-6H3,7.52207231521606,25.2622222900391,34.7812728881836,105.529998779297,-0.495826661586761,0.63857227563858,-0.0725586116313934,10.0799999237061,5.25777769088745,-0.0712261125445366,60.7914581298828,0.242607608437538,4.0,3157.080078125,2.0,57.5659294128418,0.0,4.0,1.0,0.383276641368866,3.27943897247314,5.91002893447876,4.49389934539795,0.225366085767746,0.594116032123566,2.00703620910645,0.301487296819687,11.9873542785645,0.0,1.01156651973724
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,1.81712055206299,12.0,32.3282470703125,60.6300010681152,-0.0807284787297249,0.84084701538086,0.0329166315495968,6.50887584686279,5.32544374465942,-0.0232883598655462,30.0654010772705,-0.0205881763249636,3.0,493.040008544922,1.0,21.4668483734131,0.0,0.0,1.0,0.0,0.810617208480835,0.333333343267441,0.94494080543518,0.0,0.0,0.117851130664349,0.0,2.48111128807068,0.0,0.125866040587425
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%2C1H3,0.365148365497589,13.0666666030884,17.6289024353027,62.6300010681152,-0.103478603065014,0.77712881565094,0.0247149765491486,7.30246925354004,5.03999996185303,-0.0802186280488968,19.3252010345459,0.0280497316271067,3.0,574.049987792969,3.0,15.0482978820801,1.0,2.0,1.0,0.102062076330185,0.6910440325737,1.0,7.29830408096313,0.0248451996594667,0.0589255653321743,0.117851130664349,0.0124225998297334,6.55071020126343,0.755928933620453,0.266263484954834
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%2C8-9H2,0.0,17.8111991882324,29.0867671966553,,-0.510808706283569,,-0.192745238542557,8.39273357391357,4.9886622428894,0.475537300109863,35.807933807373,-0.177909776568413,6.0,1175.09997558594,0.0,30.2314853668213,1.0,4.0,2.0,0.485744595527649,1.51474142074585,1.55034387111664,8.43766212463379,0.138733416795731,0.586881160736084,0.284517794847488,0.113020822405815,8.80964183807373,1.02598559856415,0.909408450126648
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.5,6.125,8.0,0.0,0.0,0.864949405193329,0.0,3.11111116409302,1.79999995231628,0.0,7.0,0.0,0.0,200.0,6.0,3.0,0.0,0.0,0.0,0.102062076330185,0.20412415266037,0.0,7.73231601715088,0.0320750139653683,0.0721687823534012,0.0,0.0185185186564922,3.96540641784668,0.0,0.0
InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.666666686534882,8.0,14.847728729248,63.189998626709,-0.115468233823776,0.614478528499603,0.0761703252792358,5.14285707473755,5.0,-0.0414497964084148,9.67194080352783,0.00137381989043206,2.0,305.029998779297,0.0,8.67194080352783,1.0,0.0,0.0,0.0,0.288675129413605,0.0,0.25,0.0,0.0,0.0,0.0,1.0,0.0,0.146802678704262
InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.333333343267441,8.0,10.6289024353027,76.75,-0.112662121653557,0.67072719335556,0.091437041759491,3.9375,2.8125,-0.0823924243450165,10.2421007156372,0.0246710982173681,1.0,140.050003051758,0.0,7.15830421447754,1.0,0.0,1.0,0.0,0.5,0.0,0.0,0.0,0.0,0.16666667163372,0.0,0.5,1.0,0.157892808318138
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%29,2.72542452812195,14.9173555374146,28.7566547393799,84.1800003051758,-0.197877764701843,0.83188384771347,-0.020996980369091,6.40582704544067,3.12244892120361,-0.0616745948791504,37.6894989013672,0.134021654725075,0.0,989.059997558594,8.0,34.6864929199219,0.0,0.0,0.0,0.343013048171997,1.30274939537048,5.97347211837769,4.0464882850647,0.105281695723534,0.538794755935669,0.386082768440247,0.139730125665665,12.4941129684448,0.0,0.419694006443024
InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.0,8.0,10.2689142227173,52.9000015258789,-0.063737653195858,0.49634775519371,0.0357097610831261,5.14285707473755,5.0,-0.0688305199146271,7.32864665985107,0.0510735474526882,3.0,233.039993286133,0.0,5.0517430305481,1.0,1.0,1.0,0.0,0.288675129413605,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,1.0,0.147763907909393
InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.0,10.0833330154419,21.1082782745361,57.810001373291,-0.601608991622925,0.682747960090637,0.486336141824722,4.296875,2.25,-0.214201137423515,24.3644351959229,-0.268513828516006,4.0,544.059997558594,0.0,16.4278030395508,0.0,0.0,1.0,0.102062076330185,0.946923434734344,0.0,3.30192732810974,0.0456435456871986,0.0510310381650925,0.27629292011261,0.0306339431554079,0.0,0.0,0.66655707359314
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%29,0.0,13.4320983886719,27.6655807495117,144.710006713867,-0.26998382806778,,-0.0687616541981697,6.25,3.48444437980652,0.266496360301971,28.6263103485107,-0.261955767869949,0.0,304.089996337891,0.0,28.0518188476562,1.0,4.0,0.0,0.287457466125488,1.03745746612549,2.52506470680237,1.55034387111664,0.111281804740429,0.474854648113251,0.25,0.113859154284,6.06319618225098,0.458566069602966,0.490651518106461
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%29,0.57235711812973,11.0769233703613,15.2689142227173,65.3399963378906,-0.185910761356354,0.856859564781189,0.053479727357626,5.671875,4.15224933624268,-0.00546349631622434,15.4948320388794,-0.0180514510720968,1.0,469.040008544922,6.0,13.4948320388794,0.0,0.0,0.0,0.0833333358168602,0.81649661064148,0.965489387512207,4.25141477584839,0.0277777779847383,0.117851130664349,0.0,0.0252291187644005,6.74402570724487,0.0,0.281137883663177
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%2C1-3H3,5.5061936378479,23.7283954620361,36.6468124389648,,-0.299510478973389,0.880093038082123,-0.148866072297096,8.29369831085205,3.22222232818604,0.0683135539293289,78.5265960693359,0.0495181567966938,8.0,4192.06005859375,5.0,81.5191421508789,0.0,9.0,0.0,0.605919063091278,3.29683494567871,10.2642030715942,10.9696893692017,0.384256362915039,1.60370373725891,1.59919655323029,0.926156997680664,25.1329002380371,0.0,0.768288135528564
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%29,2.34095144271851,17.8111991882324,25.3234062194824,46.5299987792969,-0.145044833421707,0.87985748052597,-0.139843344688416,7.48611116409302,4.15879011154175,0.148508116602898,40.5414886474609,-0.01019536703825,3.0,1703.03002929688,9.0,31.9962768554688,0.0,3.0,0.0,0.234708055853844,2.14877486228943,4.67604637145996,16.3161487579346,0.106586590409279,0.349584937095642,0.888561725616455,0.147498190402985,20.8120422363281,0.0,0.350529223680496
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0,11.484375,21.847728729248,77.3399963378906,-0.0137823885306716,0.507976531982422,-0.00323288724757731,5.36507940292358,3.5,-0.00263429433107376,25.3438816070557,-0.016160037368536,0.0,574.030029296875,12.0,15.6719408035278,0.0,0.0,0.0,0.16666667163372,0.98559856414795,1.53261888027191,8.69190216064453,0.0555555559694767,0.284517794847488,0.0,0.100116394460201,12.3619976043701,0.0,0.0403576269745827
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,1.09204828739166,9.55102062225342,15.3234071731567,38.689998626709,-0.269063860177994,0.493434458971024,0.0828628167510033,4.02216053009033,1.91999995708466,0.0217187218368053,19.3246440887451,-0.0648484751582146,1.0,420.029998779297,6.0,13.6604595184326,0.0,1.0,0.0,0.234708055853844,0.735702276229858,2.94168281555176,3.41278743743896,0.0580769516527653,0.301472395658493,0.201184466481209,0.061677772551775,9.72190475463867,0.0,0.38530245423317
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,4.16666650772095,6.35998821258545,12.8900003433228,-0.0437007546424866,0.445632696151733,0.000813454913441092,2.22222232818604,1.33333337306976,0.00331744039431214,3.16618514060974,0.0,0.0,91.0100021362305,3.0,0.0,0.0,0.0,0.0,0.125,0.0,0.0,6.08364343643188,0.0286887660622597,0.0,0.0,0.0,0.0,0.0,0.0791397169232368
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,1.41421353816986,8.10000038146973,11.9089260101318,34.1399993896484,-0.00296586193144321,0.567712366580963,-0.0134109333157539,3.40828394889832,1.99111115932465,-0.00380472932010889,13.8269233703613,-0.00809740088880062,0.0,199.029998779297,5.0,10.1587371826172,0.0,0.0,0.0,0.0833333358168602,0.705118358135223,1.0,3.96540641784668,0.0277777779847383,0.131445854902267,0.232307806611061,0.0402003787457943,4.29827976226807,0.0,0.0564448907971382
InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,4.0,133.774276733398,0.0,-0.073228694498539,0.514211237430573,0.0244095642119646,1.33333337306976,,0.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0976382568478584
InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.0,5.14285707473755,15.4511604309082,,-0.162889316678047,0.364775598049164,0.111723847687244,1.5,1.1851851940155,-0.0864193812012672,5.32836771011353,0.0,3.0,127.040000915527,0.0,0.0,0.0,1.0,0.0,0.25,1.20710682868958,0.0,2.38110160827637,0.102189891040325,0.125,0.0,0.0208594240248203,0.0,0.0,0.27516970038414
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%29,0.0,11.0769233703613,16.0978755950928,77.7600021362305,-0.13157656788826,0.731381952762604,-0.0491743870079517,5.02422142028809,3.70370364189148,0.0268169119954109,17.7670211791992,0.0216596145182848,0.0,285.040008544922,7.0,11.6604595184326,0.0,0.0,0.0,0.0680413842201233,1.08377695083618,2.10257887840271,4.55655384063721,0.0240562614053488,0.184195280075073,0.16666667163372,0.0354054644703865,9.3907413482666,0.0,0.318831235170364
InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,1.41421353816986,9.09090900421143,19.036678314209,68.5400009155273,-0.0841917917132378,0.643417239189148,0.00404110085219145,3.1640625,2.21453285217285,0.00722408667206764,20.670093536377,-0.0117917191237211,0.0,290.040008544922,5.0,15.1608924865723,0.0,0.0,0.0,0.0833333358168602,1.71957874298096,1.0,3.96540641784668,0.0277777779847383,0.125,0.436886727809906,0.0518641658127308,4.29827976226807,0.0,0.169199109077454
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.0,11.484375,16.4944458007812,41.4599990844727,-0.00834529846906662,0.916371881961823,-0.0181333404034376,5.91499996185303,3.5,-0.00537424627691507,19.6612949371338,-0.0232508424669504,0.0,466.029998779297,12.0,14.1627397537231,1.0,0.0,0.0,0.185395404696465,0.61237245798111,0.965489387512207,11.3306121826172,0.0598527938127518,0.19001992046833,0.0,0.0423489958047867,10.1704950332642,0.0,0.073395237326622
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%29,3.22147059440613,12.0714282989502,17.3488788604736,83.0800018310547,-0.272973328828812,0.789192676544189,0.100071474909782,5.18559551239014,2.53439998626709,-0.01543696410954,24.1250953674316,0.019749078899622,1.0,659.070007324219,0.0,23.8999347686768,2.0,1.0,2.0,0.207336157560349,0.95430064201355,2.38110160827637,0.0,0.102627165615559,0.332864671945572,0.298720806837082,0.119389027357101,1.31037068367004,2.49804949760437,0.391011476516724
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,4.0,90.5161819458008,0.0,-0.0165898129343987,0.653962552547455,-0.0331796258687973,3.0,4.0,0.0165898129343987,44.2580909729004,0.0,2.0,37.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0663592517375946
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,6.0,29.1382598876953,0.0,-0.0248940158635378,0.602641463279724,-0.0746820494532585,3.20000004768372,3.0,-3.46944695195361e-18,23.3289813995361,0.0248940158635378,2.0,70.0299987792969,0.0,8.71275329589844,0.0,1.0,0.0,0.0,0.288675129413605,0.0,0.5,0.0,0.0,0.0,0.0,2.0,0.0,0.149364098906517
InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.0,7.63888883590698,12.5489377975464,21.7600002288818,-0.144942864775658,0.773872077465057,-0.0865999087691307,3.59999990463257,2.5,0.081031359732151,11.7707452774048,-0.00725120911374688,2.0,374.019989013672,6.0,7.66418409347534,0.0,1.0,0.0,0.185395404696465,0.40824830532074,0.333333343267441,7.72895765304565,0.0561312772333622,0.19001992046833,0.0,0.0408723466098309,5.79553556442261,0.0,0.332309752702713
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%29,0.711378633975983,9.09090900421143,18.6221981048584,84.8099975585938,-0.158298835158348,0.727985620498657,0.106770150363445,4.13265323638916,2.84444451332092,-0.0777667835354805,16.5023097991943,0.0244564302265644,2.0,331.040008544922,2.0,17.113899230957,0.0,2.0,0.0,0.0680413842201233,0.78147441148758,1.5,1.65096366405487,0.0144337564706802,0.184195280075073,0.0,0.0360260978341103,4.24583578109741,0.0,0.214425042271614
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,2.24957680702209,8.10000038146973,11.1344566345215,35.25,-0.0904800891876221,0.765669405460358,-0.0292728636413813,3.40828394889832,1.99111115932465,0.0512384288012981,13.5500202178955,-0.00884069968014956,0.0,351.019989013672,5.0,7.83064794540405,0.0,0.0,0.0,0.0680413842201233,0.6910440325737,1.65096366405487,1.65096366405487,0.0240562614053488,0.184195280075073,0.117851130664349,0.0477660782635212,5.85380077362061,0.0,0.1712396889925
InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.25,12.0,16.123348236084,102.690002441406,-0.0882842466235161,0.619962453842163,0.0963400676846504,6.50887584686279,5.32544374465942,-0.135909050703049,16.4330615997314,0.073542520403862,2.0,268.079986572266,0.0,17.6776180267334,1.0,1.0,1.0,0.0,0.810617208480835,0.0,1.0,0.0,0.0,0.117851130664349,0.0,0.81649661064148,2.37841415405273,0.153768226504326
InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.25,9.0,11.6289024353027,76.75,-0.112797528505325,0.546090662479401,0.0917201563715935,4.83950614929199,3.55555558204651,-0.083023726940155,11.4082860946655,0.0258188657462597,2.0,217.050003051758,0.0,9.32448959350586,1.0,1.0,1.0,0.0,0.5,0.0,1.0,0.0,0.0,0.16666667163372,0.0,0.81649661064148,1.0,0.157817736268044
InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,2.44948983192444,10.5155553817749,15.4944448471069,23.5499992370605,-0.0806781351566315,0.735041797161102,-0.0755513608455658,4.24489784240723,2.02040815353394,0.0758760347962379,22.0485763549805,-0.0339971259236336,1.0,659.030029296875,6.0,17.8269233703613,0.0,2.0,2.0,0.383125245571136,0.941632390022278,1.31037068367004,6.40992593765259,0.150803759694099,0.494860619306564,0.334355771541595,0.161230936646461,6.64172744750977,0.0,0.227519884705544
InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,3.82938742637634,20.3136005401611,40.8293952941895,114.540000915527,-0.298069924116135,0.831357777118683,0.0763043835759163,10.222222328186,6.68244552612305,-0.0740996673703194,47.460319519043,-0.0252956040203571,4.0,1752.07995605469,4.0,48.7376441955566,2.0,1.0,0.0,0.136082768440247,1.58041763305664,6.06963872909546,4.02204656600952,0.0535190440714359,0.348461717367172,0.232307806611061,0.141539007425308,11.4985065460205,0.0,0.514551281929016
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,0.0,13.9591836929321,20.4944458007812,41.4599990844727,-0.0334065705537796,0.891273975372314,-0.104831598699093,6.63520431518555,3.36596059799194,0.0234450977295637,30.7133178710938,0.0376148112118244,0.0,747.030029296875,14.0,24.7133178710938,1.0,0.0,0.0,0.240950956940651,0.878658592700958,4.50879764556885,13.3375387191772,0.080686129629612,0.352613568305969,0.219821989536285,0.0878422856330872,16.1034393310547,0.0,0.189789593219757
InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,1.41421353816986,7.11111116409302,9.77446937561035,20.2299995422363,-0.0296673346310854,0.845238327980042,-0.0110159926116467,3.23966932296753,2.0,0.000553774007130414,9.66418361663818,8.55612524901517e-05,0.0,289.010009765625,5.0,5.66418409347534,0.0,1.0,0.0,0.102062076330185,0.5,1.0,6.08364343643188,0.0320750139653683,0.0589255653321743,0.16666667163372,0.0185185186564922,4.74510288238525,0.0,0.0800809487700462
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%2C1H3,2.4911732673645,15.2702331542969,27.6468143463135,71.0599975585938,-0.39625871181488,0.766487956047058,0.155933603644371,5.5,2.08284020423889,-0.382040768861771,50.6418380737305,0.425308704376221,2.0,1175.06005859375,6.0,53.1858177185059,0.0,2.0,0.0,0.661460280418396,1.71298611164093,21.3672943115234,2.52726197242737,0.263788491487503,1.16455733776093,0.563091933727264,0.357752442359924,16.7302055358887,0.0,0.814444422721863
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,4.0,62.6835975646973,0.0,-0.09635528922081,0.487032920122147,0.031750425696373,1.33333337306976,,0.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.129209727048874
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%29,0.0,12.4567470550537,20.4833354949951,,-0.300445646047592,,0.0971638187766075,5.10416650772095,3.02972650527954,0.115901544690132,26.1480922698975,-0.267196416854858,0.0,385.089996337891,0.0,23.4019985198975,0.0,3.0,0.0,0.20412415266037,1.41068363189697,3.95055055618286,1.0,0.0528985671699047,0.446958005428314,0.25,0.0679118558764458,3.99735641479492,0.536342144012451,0.464304894208908
InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.0,7.0,14.9738206863403,45.3400001525879,-0.336556941270828,0.578347682952881,0.242875069379807,2.34375,2.66666674613953,-0.152551680803299,7.32836771011353,0.0344540998339653,0.0,183.039993286133,0.0,1.0,0.0,0.0,0.0,0.0,1.20710682868958,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.423558920621872
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,4.0,27.1382598876953,0.0,-0.109680347144604,0.623540103435516,0.0365601144731045,1.33333337306976,,0.0,0.0,0.0,0.0,4.03000020980835,0.0,0.0,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.146240457892418
InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.0,14.0,15.4944448471069,32.6699981689453,-0.0366798937320709,0.839914560317993,0.0339780114591122,11.0769233703613,11.0,-0.0256960652768612,12.9965543746948,-0.00233474373817444,9.0,1187.03002929688,0.0,10.6644620895386,1.0,8.0,1.0,0.0,0.288675129413605,0.0,13.1851243972778,0.0,0.0,0.0,0.0,0.0,1.0,0.0618683211505413
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%29,5.13514757156372,17.4156379699707,29.3122978210449,147.880004882812,-0.452351659536362,0.665756344795227,0.0671673864126205,5.75,2.19809699058533,0.0280036497861147,57.165340423584,-0.126031562685966,2.0,1473.08996582031,4.0,56.5798225402832,0.0,3.0,1.0,1.08718776702881,2.37026929855347,16.2191200256348,0.25,0.58327841758728,2.27339005470276,0.983764111995697,0.980404198169708,6.89236164093018,0.333333343267441,0.850003778934479
InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,6.125,15.6221981048584,57.9700012207031,-0.0431623421609402,0.535918354988098,-0.00900765787810087,3.11111116409302,1.79999995231628,0.0120705673471093,10.1100187301636,-0.0241726636886597,4.0,200.039993286133,0.0,5.77764797210693,1.0,0.0,1.0,0.102062076330185,0.20412415266037,0.0,3.30192732810974,0.136930644512177,0.0721687823534012,0.0,0.0612372420728207,0.0,1.0,0.0928518250584602
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,10.0833330154419,58.2765197753906,0.0,3.46944695195361e-18,0.532800793647766,-0.149364098906517,3.3950617313385,1.5625,-0.0746820494532585,90.6973724365234,-3.46944695195361e-18,0.0,192.059997558594,0.0,69.986946105957,0.0,6.0,0.0,0.0370370373129845,1.15470051765442,9.1254653930664,0.0,0.0370370373129845,0.222222223877907,0.666666686534882,0.251976311206818,0.0,0.0,0.298728197813034
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%29,5.05966854095459,49.4343185424805,99.0624465942383,404.420013427734,-0.630253970623016,0.694719076156616,-0.0371072590351105,19.0768928527832,11.0048208236694,-0.122197970747948,148.746276855469,-0.0319770239293575,0.0,5109.259765625,26.0,164.513732910156,2.0,0.0,0.0,0.33791571855545,8.67250442504883,0.0,9.36526298522949,0.125863581895828,0.897162735462189,2.47303819656372,0.273863315582275,37.7282447814941,0.0,1.54294872283936
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,1.0,4.16666650772095,6.71997594833374,25.7800006866455,-0.0846203714609146,0.598579823970795,0.0128357857465744,1.63265311717987,0.979591846466064,0.00833440199494362,2.0,0.0,2.0,226.020004272461,0.0,0.0,0.0,0.0,0.0,0.144337564706802,0.288675129413605,0.0,1.0,0.0721687823534012,0.0,0.0,0.0,1.0,0.0,0.126900359988213
InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.0,7.0,8.49444484710693,32.6699981689453,-0.0320381671190262,0.576482236385345,0.0282179713249207,4.16666650772095,2.66666674613953,-0.0203725434839725,6.99655437469482,-0.00507174944505095,2.0,214.029998779297,0.0,3.66418385505676,1.0,0.0,1.0,0.0,0.20412415266037,0.0,0.5,0.0,0.0,0.0,0.0,0.0,1.0,0.0585289783775806
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,6.0,36.8510131835938,0.0,-0.0448405742645264,0.594177007675171,-0.0672608613967896,2.22222232818604,3.0,0.0448405742645264,34.8510131835938,0.0,0.0,5.03999996185303,0.0,0.0,0.0,0.0,0.0,0.0,0.666666686534882,1.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,0.0,0.134521722793579
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%29,5.8851318359375,43.5754089355469,81.5679016113281,243.429992675781,-0.420519858598709,0.652306079864502,0.0574276857078075,18.0926647186279,10.9936227798462,0.0667069405317307,120.709259033203,-0.0635540559887886,0.0,5059.169921875,27.0,123.27668762207,3.0,0.0,0.0,0.413860529661179,6.67361116409302,17.0322761535645,19.22975730896,0.145334750413895,0.846838653087616,1.69048857688904,0.269423484802246,40.2944183349609,0.0,0.904663622379303
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,4.44007921218872,10.0833330154419,15.0978765487671,44.7599983215332,-0.398548871278763,0.773905038833618,0.249255999922752,4.296875,3.515625,-0.252439826726913,14.9925518035889,0.194190248847008,1.0,544.039978027344,0.0,15.2093982696533,0.0,2.0,0.0,0.0680413842201233,1.18972265720367,2.38110160827637,0.0,0.0226804614067078,0.184195280075073,0.0,0.0546201802790165,2.30940103530884,0.0,0.582213878631592
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,2.80396580696106,7.11111116409302,9.35998821258545,26.0200004577637,-0.00756432581692934,0.518728017807007,0.000468422949779779,2.72222232818604,1.70414197444916,0.00116423820145428,10.498556137085,-0.0036170668900013,0.0,328.010009765625,4.0,4.33237028121948,0.0,0.0,0.0,0.0680413842201233,0.760079681873322,1.65096366405487,1.65096366405487,0.0240562614053488,0.20412415266037,0.16666667163372,0.0620014108717442,5.85380077362061,0.0,0.0171017944812775
InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.0,11.0,14.8178520202637,93.3600006103516,-0.0820218622684479,0.595635116100311,-0.132803082466125,6.69421482086182,5.28925609588623,0.080247737467289,14.3762331008911,-0.0187280792742968,4.0,374.059997558594,0.0,13.1549510955811,1.0,1.0,1.0,0.0,0.492799282073975,0.0,2.40685200691223,0.0,0.0,0.0,0.0,2.14913988113403,1.0,0.345785915851593
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,5.0,21.1999759674072,9.22999954223633,-0.241093024611473,0.627651691436768,0.153912678360939,4.0,4.0,-0.0687064453959465,5.90347480773926,0.0152375204488635,2.0,44.0299987792969,0.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,0.0,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.28129854798317
InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.333333343267441,11.0,14.4033708572388,85.4899978637695,-0.188027054071426,0.708052039146423,0.112496584653854,6.69421482086182,4.44444465637207,-0.0670111775398254,15.2938442230225,-0.105968192219734,3.0,331.059997558594,0.0,14.708324432373,2.0,0.0,1.0,0.0,0.402368932962418,0.0,1.10520946979523,0.0,0.0,0.117851130664349,0.0,1.31037068367004,1.41421353816986,0.305188626050949
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%2922,0.0,19.3263893127441,456.355377197266,9.22999954223633,-0.0405459180474281,0.834596693515778,-0.182170793414116,7.08692455291748,3.2544379234314,-0.0133869862183928,537.89453125,0.0755528509616852,0.0,70.1100006103516,12.0,493.314270019531,0.0,0.0,0.0,0.0740740746259689,2.19666647911072,22.3797340393066,0.0,0.03125,0.422748655080795,1.20315861701965,0.319626659154892,0.0,0.0,0.318356186151505
InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.0,10.0,13.0433835983276,78.7600021362305,-0.100357033312321,0.80750834941864,-0.127072513103485,7.11111116409302,7.0,0.0137762976810336,10.3244895935059,0.0797282829880714,4.0,271.049987792969,0.0,7.57763814926147,1.0,1.0,0.0,0.0,0.288675129413605,0.0,2.94168281555176,0.0,0.0,0.0,0.0,1.59054148197174,0.0,0.35296893119812
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.400000005960464,11.0,35.1737976074219,54.5699996948242,-0.606948912143707,0.729863286018372,0.545852959156036,4.79289960861206,4.44444465637207,-0.253500878810883,22.4316387176514,-0.153742998838425,0.0,179.070007324219,0.0,22.2203903198242,0.0,0.0,0.0,0.0,1.33502495288849,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.62253075838089
InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.0,7.0,9.26891422271729,52.9000015258789,-0.059879194945097,0.530952453613281,-0.0158050321042538,4.16666650772095,3.83999991416931,0.0271127112209797,6.38383531570435,-0.0589582063257694,2.0,154.039993286133,0.0,4.21764993667603,1.0,0.0,1.0,0.0,0.288675129413605,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.0,0.158046767115593
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,5.0,20.4255065917969,0.0,-0.0332078598439693,0.922166585922241,0.0113530382514,4.0,4.0,-0.0365978591144085,5.90347480773926,0.0198230687528849,1.0,44.0200004577637,1.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,0.0,2.38110160827637,0.0,0.0,0.0,0.0,0.0,0.0,0.0772592276334763
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%29,0.962657153606415,14.0625,62.3559684753418,63.5999984741211,-0.214857488870621,0.88913494348526,-0.00435157911852002,6.66666650772095,4.42361116409302,0.0099865747615695,42.4919700622559,-0.125790327787399,0.0,385.049987792969,8.0,47.0218544006348,0.0,0.0,0.0,0.0833333358168602,1.20719146728516,3.71151256561279,3.83851957321167,0.0277777779847383,0.107038088142872,0.232307806611061,0.0252291187644005,10.4897899627686,0.0,0.501053929328918
InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.0,9.0,10.4944448471069,32.6699981689453,-0.0429956614971161,0.841713070869446,0.0416407063603401,6.125,4.5,-0.0338809154927731,9.32892513275146,0.000680255121551454,2.0,252.029998779297,2.0,7.99655437469482,1.0,0.0,1.0,0.0,0.20412415266037,0.0,2.94168281555176,0.0,0.0,0.0,0.0,0.0,1.0,0.0672189965844154
InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,1.15470051765442,8.0,10.2689142227173,52.9000015258789,-0.0514361634850502,0.719614148139954,-0.0150112127885222,3.9375,5.0,0.0180034972727299,7.55002069473267,-0.0496573746204376,1.0,233.039993286133,0.0,6.38383531570435,1.0,1.0,1.0,0.0,0.696923434734344,0.0,0.0,0.0,0.0,0.0,0.0,1.0,1.0,0.148202463984489
InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.0,8.10000038146973,13.4033708572388,82.3300018310547,-0.223497062921524,0.671822369098663,0.220686107873917,3.40828394889832,1.99111115932465,-0.232845887541771,15.40456199646,0.0812979564070702,2.0,135.059997558594,0.0,10.4862394332886,2.0,1.0,1.0,0.0680413842201233,0.6910440325737,0.5,1.0,0.025000000372529,0.184195280075073,0.117851130664349,0.032566886395216,2.14913988113403,1.41421353816986,0.327274858951569
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%29,1.56827390193939,11.0769233703613,22.2071990966797,32.3400001525879,-0.227284252643585,0.731638610363007,0.191924899816513,5.02422142028809,3.70370364189148,-0.0961920469999313,20.730676651001,-0.00862500723451376,0.0,420.040008544922,6.0,13.1144771575928,0.0,0.0,1.0,0.0833333358168602,1.0618349313736,0.965489387512207,3.30192732810974,0.0277777779847383,0.142258897423744,0.235702261328697,0.0453859269618988,6.29469060897827,0.5,0.261200189590454
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,3.0,18.4255065917969,0.0,-0.0697282329201698,0.617235898971558,0.0174320582300425,2.0,0.0,0.0,0.0,0.0,1.0,10.0200004577637,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.104592353105545
InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.0,17.0,27.5067100524902,32.6699981689453,-0.34615957736969,0.816820621490479,0.136004030704498,7.43801641464233,12.25,0.00148752145469189,20.8196353912354,-0.1936144977808,6.0,512.090026855469,0.0,19.8196353912354,1.0,4.0,1.0,0.0,3.32544445991516,0.0,6.12046384811401,0.0,0.0,0.0,0.0,0.0,1.0,0.571073532104492
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%2C1-2H3,2.7623987197876,18.3402652740479,25.8178520202637,77.3199996948242,-0.5117227435112,0.808949291706085,0.0887652561068535,9.33333301544189,4.75,0.190553590655327,37.7642250061035,-0.331035315990448,0.0,763.059997558594,10.0,35.9856605529785,2.0,0.0,0.0,0.136082768440247,1.0,5.26933193206787,7.4118709564209,0.0481125228106976,0.271017521619797,0.25,0.0652146935462952,16.784143447876,0.0,0.773589551448822
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%29,0.0,13.4320983886719,22.3122978210449,141.300003051758,-0.429035246372223,0.766772925853729,0.161953657865524,5.32544374465942,2.55999994277954,-0.234380409121513,35.1358375549316,0.157591789960861,2.0,884.090026855469,0.0,29.1673641204834,0.0,3.0,1.0,0.326092690229416,1.34810972213745,5.9316611289978,0.200000002980232,0.115754850208759,0.601661562919617,0.437684178352356,0.145443856716156,4.27112150192261,1.0,0.764472544193268
InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,3.30192732810974,9.09090900421143,12.8544330596924,35.9099998474121,-0.0850270092487335,0.426047027111053,-0.0320557951927185,3.59999990463257,1.9753086566925,0.0512915141880512,16.6889133453369,-0.0342541374266148,2.0,566.039978027344,0.0,10.5227279663086,1.0,2.0,2.0,0.0555555559694767,0.867978751659393,0.5,0.5,0.0333333350718021,0.205950379371643,0.272165536880493,0.114907123148441,2.30940103530884,1.0,0.157453954219818
InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,1.41421353816986,7.0,8.90892601013184,34.1399993896484,0.00733331497758627,0.603263437747955,-0.0232067629694939,3.06122446060181,2.66666674613953,-0.0162322614341974,7.49455308914185,-0.000612844189163297,1.0,183.029998779297,0.0,2.66418385505676,0.0,2.0,0.0,0.0,0.569035589694977,0.0,0.0,0.0,0.0,0.235702261328697,0.0,1.0,0.0,0.0654371082782745
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%2C1H3,0.913967549800873,17.8111991882324,25.268913269043,40.6199989318848,-0.116292379796505,0.703860342502594,-0.0413804799318314,8.39273357391357,3.81944441795349,-0.0513858273625374,41.7613372802734,0.0550832636654377,3.0,1519.0400390625,12.0,42.7606887817383,0.0,3.0,2.0,0.451859205961227,1.07653844356537,4.68954133987427,17.9505424499512,0.137000188231468,0.63146436214447,0.433583050966263,0.149133294820786,18.2539119720459,0.0,0.333959251642227
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,0.0,17.4156379699707,27.0978755950928,66.7600021362305,-0.21822714805603,0.688110589981079,0.0759906694293022,6.95749998092651,3.02140307426453,-0.0209609065204859,48.317195892334,0.00423676846548915,0.0,1129.0400390625,14.0,47.9851036071777,0.0,0.0,0.0,0.492833852767944,1.80543994903564,6.37087631225586,17.0366878509521,0.148728296160698,0.861536383628845,0.611773610115051,0.193665519356728,25.5196952819824,0.0,0.378451496362686
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%29,1.54438960552216,13.4320983886719,26.89111328125,115.360000610352,-0.223808884620667,,-0.0849646776914597,5.76000022888184,3.48444437980652,0.246934324502945,28.0728435516357,-0.225437447428703,0.0,512.080017089844,0.0,30.5556964874268,0.0,4.0,1.0,0.287457466125488,1.44570577144623,2.52506470680237,1.31037068367004,0.111281804740429,0.464041620492935,0.25,0.113859154284,5.69378614425659,1.24957597255707,0.438662737607956
InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,1.15470051765442,4.16666650772095,7.54893827438354,26.2999992370605,-0.140153273940086,0.568383038043976,0.0391573421657085,1.25,0.75,-0.0263363141566515,2.33209204673767,-0.00891087669879198,1.0,114.019996643066,0.0,1.33209192752838,0.0,2.0,0.0,0.16666667163372,0.577350258827209,0.5,0.0,0.0340206921100616,0.0,0.0,0.0,2.0,0.0,0.272486239671707
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InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0,5.14285707473755,7.35998821258545,26.0200004577637,-0.00502963690087199,0.48710572719574,-0.00247410940937698,2.34375,1.5,-0.000180991701199673,5.33237028121948,-6.7234004745842e-06,0.0,154.009994506836,6.0,1.16618525981903,,0.0,,0.102062076330185,0.288675129413605,0.0,6.08364343643188,0.0320750139653683,0.102062076330185,0.0,0.0185185186564922,3.04182171821594,0.0,0.0153829231858253
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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%2C5-8H2,0.0,11.1111106872559,19.0978755950928,43.5200004577637,-0.286281794309616,0.988411009311676,-0.177387833595276,5.10416650772095,3.76923084259033,0.11322183907032,20.5414905548096,0.119487747550011,4.0,784.039978027344,6.0,17.1028366088867,0.0,2.0,0.0,0.25,0.81649661064148,1.53261888027191,7.43807697296143,0.0758903026580811,0.353553384542465,0.0,0.0782360136508942,10.8086843490601,0.0,0.666455984115601
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InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.0,14.0,45.8865509033203,54.5699996948242,-0.600496709346771,0.726197719573975,0.420245885848999,8.31999969482422,7.03999996185303,-0.0550851002335548,31.5213031768799,-0.495197027921677,6.0,443.079986572266,0.0,37.8250007629395,0.0,0.0,0.0,0.0,0.926776707172394,0.0,4.17312145233154,0.0,0.0,0.0,0.0,0.0,0.0,0.72691822052002
InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,1.33333337306976,3.77446913719177,12.5299997329712,-0.0908664390444756,0.484106153249741,0.0,0.222222223877907,0.0,0.0,0.0,0.0,1.0,43.0099983215332,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.181732878088951
InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.0,6.0,12.4877414703369,44.4500007629395,-0.0777033120393753,0.45751953125,0.0275007374584675,5.0,5.33333349227905,-0.00359480432234704,4.83597040176392,-0.000386507163057104,1.0,70.0199966430664,1.0,3.66978526115417,1.0,0.0,0.0,0.0,0.0,0.0,1.65096366405487,0.0,0.0,0.0,0.0,0.0,0.0,0.10820547491312
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%29,0.0,24.638671875,42.9889869689941,155.089996337891,-0.116567030549049,0.818422377109528,0.00232036551460624,10.7448015213013,6.75,-0.116598188877106,59.4565315246582,-0.033052921295166,0.0,1246.11999511719,18.0,60.392936706543,0.0,0.0,0.0,0.23814482986927,3.19487428665161,5.76800155639648,12.0717220306396,0.0801875367760658,0.329094469547272,0.783269762992859,0.0944978967308998,19.1076068878174,0.679617702960968,0.396994560956955