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

SMILES,VCH-6,ATSm1,VCH-7,ATSc1,ATSc2,Kier1,C2SP2,khs.aaCH,C2SP3,khs.aasC,Kier2,khs.sssN,SC-3,ATSc4,Kier3,SC-4,khs.ddsN,khs.dsN,ATSm4,khs.sssCH,SC-5,khs.ssCH2,ATSm5,MDEN-33,MDEC-33,SCH-6,TopoPSA,SCH-7,MDEC-23,MDEN-23
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0555555559694767,10.0,0.0641500279307365,0.0,0.0,6.69421482086182,8.0,8.0,0.0,0.0,2.93877553939819,0.0,0.333333343267441,0.0,1.38271605968475,0.0,0.0,0.0,12.0,0.0,0.0833333358168602,0.0,6.0,0.0,1.0,0.16666667163372,0.0,0.235702261328697,8.59655952453613,0.0
InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,0.107108667492867,27.3055934906006,0.111772589385509,0.487411707639694,-0.289541035890579,13.4320983886719,0.0,3.0,4.0,4.0,5.76000022888184,0.0,1.44570577144623,0.0501368045806885,3.48444437980652,0.0,1.0,1.0,27.7674541473389,0.0,0.25,0.0,31.497220993042,0.0,3.38654565811157,0.287457466125488,132.679992675781,0.464041620492935,5.87101554870605,0.338061690330505
InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,0.0650428757071495,24.8978157043457,0.0592920705676079,0.573145031929016,-0.437883675098419,16.3718814849854,5.0,2.0,0.0,2.0,7.85204076766968,1.0,1.5206207036972,-0.115356504917145,5.37890625,0.0,1.0,1.0,27.0650539398193,1.0,0.16666667163372,1.0,23.7369327545166,0.090909093618393,1.67667174339294,0.318041384220123,,0.419897556304932,7.10510301589966,1.15010142326355
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0448895953595638,55.5637664794922,0.147867605090141,0.142714470624924,-0.0231912191957235,13.4320983886719,10.0,5.0,0.0,7.0,5.32544374465942,0.0,1.32092034816742,0.0268668755888939,2.55999994277954,0.0,0.0,0.0,75.5591125488281,0.0,0.595967054367065,0.0,51.1818656921387,0.0,9.33325862884521,0.12359693646431,0.0,0.374108165502548,12.614465713501,0.0
InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.0,6.54893827438354,0.0,0.277053087949753,-0.100388512015343,3.20000004768372,0.0,0.0,1.0,0.0,1.0,0.0,0.20412415266037,0.0379717871546745,0.639999985694885,0.0,0.0,0.0,3.10656094551086,1.0,0.0,2.0,0.0,0.0,0.0,0.0,32.7599983215332,0.0,2.0,0.0
InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.0445750132203102,20.0433826446533,0.0474097840487957,0.415953427553177,-0.294875830411911,13.4320983886719,5.0,5.0,1.0,1.0,5.32544374465942,,1.29103946685791,-0.326041221618652,2.29072308540344,0.0680413842201233,,,35.3180313110352,0.0,0.635379731655121,1.0,35.7520942687988,0.0,2.67269611358643,0.150174587965012,82.25,0.25716707110405,7.5181999206543,0.0
InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,0.0568648241460323,23.3122978210449,0.0589754469692707,0.610772609710693,-0.278917700052261,14.4099721908569,0.0,2.0,3.0,4.0,6.43787002563477,0.0,1.44570577144623,0.37240868806839,3.99583768844604,0.0,1.0,1.0,26.7286186218262,0.0,0.25,1.0,24.9544887542725,0.0,3.08133912086487,0.287457466125488,130.470001220703,0.474854648113251,5.45638656616211,0.512992799282074
InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.0125000001862645,16.0433826446533,0.0339611135423183,0.408514112234116,-0.299251973628998,11.0769233703613,0.0,0.0,2.0,0.0,4.02216053009033,0.0,1.22130084037781,-0.339137047529221,1.77514791488647,0.0833333358168602,0.0,2.0,27.3180313110352,0.0,0.537457466125488,2.0,22.7555408477783,0.0,1.5,0.0481125228106976,,0.212378948926926,2.38110160827637,0.0
InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.0559016987681389,9.85443305969238,0.025000000372529,0.134822562336922,-0.061790119856596,6.125,0.0,0.0,0.0,0.0,3.11111116409302,1.0,0.20412415266037,0.0311528146266937,1.79999995231628,0.0,0.0,1.0,8.35654258728027,0.0,0.0,4.0,4.02417182922363,0.0,0.0,0.102062076330185,44.7000007629395,0.0721687823534012,0.0,1.15470051765442
InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.0240562614053488,17.4327297210693,0.0550550147891045,0.0605827607214451,-0.0120040671899915,7.11111116409302,6.0,3.0,0.0,3.0,2.72222232818604,0.0,0.760079681873322,-0.00937795545905828,1.70414197444916,0.0,0.0,0.0,14.9282035827637,0.0,0.16666667163372,0.0,8.72638034820557,0.0,1.65096366405487,0.0680413842201233,52.0400009155273,0.20412415266037,5.85380077362061,0.0
InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,0.0320750139653683,13.4944448471069,0.0226804614067078,0.0649356469511986,-0.0352137945592403,10.0833330154419,5.0,5.0,1.0,1.0,5.61224508285522,1.0,0.492799282073975,-0.020195335149765,4.0,0.0,0.0,1.0,12.9965543746948,0.0,0.0,2.0,8.83064746856689,0.0,0.0,0.102062076330185,32.6699981689453,0.0721687823534012,4.44554471969604,1.0
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%2C3-4H2,0.184332758188248,56.8876953125,0.278502225875854,0.508817732334137,-0.194331899285316,14.4099721908569,2.0,0.0,2.0,0.0,5.17479181289673,1.0,2.13230037689209,-0.0138863427564502,2.65927982330322,0.20412415266037,0.0,0.0,90.4400482177734,3.0,1.06674861907959,2.0,42.1304550170898,0.0,4.4615421295166,0.347716152667999,62.6800003051758,0.615596115589142,6.99928522109985,0.0
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%2C15-18H2,0.0572916679084301,22.9888896942139,0.13378694653511,0.319388926029205,-0.0702592208981514,14.9173555374146,10.0,4.0,0.0,8.0,5.32525968551636,0.0,1.77215361595154,-0.111594177782536,2.20320010185242,0.0,0.0,0.0,45.6509590148926,0.0,0.64494389295578,0.0,47.5290069580078,0.0,20.4354267120361,0.148148149251938,138.220001220703,0.510129749774933,12.835376739502,0.0
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.050458237528801,122.962066650391,0.108646027743816,0.448450475931168,-0.232230767607689,8.10000038146973,0.0,0.0,2.0,0.0,3.40828394889832,0.0,0.70412415266037,0.088327907025814,1.99111115932465,0.0,0.0,0.0,38.2523918151855,3.0,0.16666667163372,2.0,27.2384014129639,0.0,1.65096366405487,0.151374712586403,38.689998626709,0.267528623342514,2.94168281555176,0.0
InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,0.153896108269691,19.9089260101318,0.218667790293694,0.167921483516693,-0.0559106990695,13.0050001144409,8.0,7.0,1.0,5.0,5.17479181289673,1.0,1.29794895648956,0.0136532988399267,2.40000009536743,0.0,0.0,0.0,31.4352073669434,0.0,0.480313450098038,1.0,24.660737991333,0.0,5.9316611289978,0.37359693646431,40.5400009155273,0.619346439838409,17.9952964782715,0.0
InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.0277777779847383,31.0978755950928,0.0277777779847383,0.544975399971008,-0.3643958568573,26.0357151031494,4.0,4.0,8.0,2.0,15.7889270782471,0.0,1.15181839466095,-0.035453774034977,10.053539276123,0.0,0.0,0.0,42.6492881774902,2.0,0.248005643486977,10.0,43.9776573181152,0.0,5.00828838348389,0.0833333358168602,52.5999984741211,0.096225045621395,19.6782150268555,0.0
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%29,0.172115340828896,21.5677051544189,0.193159401416779,0.133217498660088,-0.104584738612175,10.5155553817749,5.0,4.0,1.0,2.0,4.67999982833862,0.0,0.826132595539093,-0.00813751015812159,2.53439998626709,0.0,0.0,0.0,22.1403484344482,2.0,0.0833333358168602,1.0,17.3366813659668,0.0,2.18224716186523,0.234708055853844,105.199996948242,0.359116762876511,9.28654956817627,0.0
InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,0.113149493932724,33.5311241149902,0.189652025699615,0.588057518005371,-0.277344197034836,18.7810649871826,8.0,4.0,0.0,7.0,8.13148307800293,0.0,1.67072820663452,-0.0712273344397545,4.06559991836548,0.0,0.0,0.0,51.0500640869141,1.0,0.472201973199844,1.0,45.5007095336914,0.0,7.65446805953979,0.315235257148743,93.4100036621094,0.642931520938873,11.2818155288696,0.0
InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.0,12.2147979736328,0.0,0.161535024642944,-0.105048194527626,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,0.347061187028885,23.5489387512207,0.712453961372375,0.14064534008503,-0.0505571849644184,15.5232000350952,4.0,3.0,6.0,3.0,5.25,0.0,2.3372950553894,0.00659458059817553,2.11111116409302,0.227062076330185,0.0,0.0,48.3246421813965,3.0,1.22124040126801,6.0,37.328369140625,0.0,6.63197565078735,0.459775775671005,40.4599990844727,1.06862235069275,21.3989067077637,0.0
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,54.2765197753906,0.0,0.292480915784836,-0.109680347144604,8.0,0.0,0.0,0.0,0.0,1.75,0.0,2.5,0.109680347144604,2.22222232818604,0.5,0.0,0.0,78.4147796630859,0.0,2.25,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.0,13.0433835983276,0.0,0.254600375890732,-0.126329034566879,10.0,0.0,0.0,2.0,0.0,5.76000022888184,1.0,0.696923434734344,-0.0204417463392019,7.0,0.0,0.0,1.0,9.660737991333,0.0,0.0,3.0,7.32864665985107,0.0,0.0,0.0,69.9700012207031,0.0,1.65096366405487,1.0
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0277777779847383,9.54893779754639,0.0248451996594667,0.121545106172562,-0.0249763056635857,6.125,6.0,4.0,0.0,2.0,2.51999998092651,,0.471404522657394,0.0249763056635857,1.48760330677032,0.0,,,10.1028366088867,0.0,0.16666667163372,0.0,2.66418385505676,0.0,1.0,0.0833333358168602,40.4599990844727,0.16666667163372,4.29827976226807,0.0
InChI%3D1S%2FC20H31NO6%2Fc1-6-13%284%2918%2823%2927-16-8-10-21-9-7-15%2817%2816%2921%2911-26-19%2824%2920%2825%2C12%282%293%2914%285%2922%2Fh6-7%2C12%2C14%2C16-17%2C22%2C25H%2C8-11H2%2C1-5H3,0.225366085767746,32.0068016052246,0.301487296819687,0.83043783903122,-0.424937665462494,23.2806129455566,2.0,0.0,4.0,0.0,9.66686534881592,1.0,2.46021509170532,0.0220991708338261,4.95074367523193,0.096225045621395,0.0,0.0,54.3528060913086,4.0,1.49619376659393,4.0,47.5783386230469,0.0,7.24357318878174,0.383276641368866,96.3000030517578,0.594116032123566,12.5630760192871,0.0
InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,0.150477677583694,21.9089260101318,0.222629010677338,0.300285905599594,-0.157956093549728,14.9173555374146,8.0,7.0,1.0,5.0,6.01171875,1.0,1.48877549171448,-0.106043800711632,2.72000002861023,0.0,0.0,0.0,35.8269233703613,0.0,0.502291202545166,1.0,37.2655754089355,0.0,8.72006130218506,0.363402307033539,37.3800010681152,0.623909473419189,18.7352771759033,0.0
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0598527938127518,13.7744693756104,0.0423489958047867,0.0548681356012821,-0.0177934914827347,9.55102062225342,10.0,9.0,0.0,3.0,4.48148155212402,,0.538451671600342,-0.00100874260533601,2.26843094825745,0.0,,,17.9962768554688,0.0,0.164266422390938,0.0,13.9962759017944,0.0,2.38110160827637,0.185395404696465,20.2299995422363,0.190371423959732,11.3998241424561,0.0
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0248451996594667,16.0727424621582,0.0175682101398706,0.128436282277107,-0.0649667978286743,6.125,2.0,4.0,0.0,1.0,3.11111116409302,0.0,0.20412415266037,-0.046887319535017,1.79999995231628,0.0,0.0,0.0,11.2358455657959,0.0,0.0,1.0,7.39401006698608,0.0,0.0,0.102062076330185,,0.0721687823534012,3.49413561820984,0.0
InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,0.20024074614048,29.2511005401611,0.313969641923904,0.653517544269562,-0.380833715200424,13.9591836929321,0.0,0.0,4.0,0.0,5.41311120986938,1.0,1.50166130065918,-0.21305239200592,2.49215793609619,0.0,0.0,0.0,41.2104454040527,6.0,0.393228679895401,3.0,40.1584091186523,0.0,7.26615476608276,0.454530030488968,154.220001220703,0.808083415031433,7.08457851409912,1.19055080413818
InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.0390463136136532,11.0433835983276,0.0166666675359011,0.346346616744995,-0.255623072385788,6.125,0.0,0.0,0.0,0.0,2.51999998092651,1.0,0.402368932962418,-0.156677961349487,1.25,0.0,0.0,1.0,9.60148525238037,0.0,0.117851130664349,2.0,4.88103008270264,0.0,0.0,0.201184466481209,58.9700012207031,0.16666667163372,1.0,1.0
InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,10.4877414703369,0.0,0.0396737493574619,-0.0134777948260307,4.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.577350258827209,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,62.6500015258789,0.0,0.0,0.0
InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,0.0518340393900871,18.079963684082,0.0889038145542145,0.082837276160717,-0.00804583262652159,13.4320983886719,10.0,7.0,0.0,5.0,6.25,0.0,1.07789754867554,-0.000611513911280781,3.72889423370361,0.0,0.0,2.0,24.9942226409912,0.0,0.284517794847488,0.0,16.4956665039062,0.0,3.19322633743286,0.151374712586403,50.7400016784668,0.326454192399979,10.9420738220215,0.0
InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.0,16.0433826446533,0.0,0.33426496386528,-0.267100095748901,13.0,0.0,0.0,3.0,0.0,8.59171581268311,1.0,0.402368932962418,-0.166394397616386,6.12244892120361,0.0,0.0,1.0,17.2659473419189,0.0,0.117851130664349,5.0,16.5420475006104,0.0,0.0,0.0,58.9700012207031,0.0,1.67081260681152,1.0
InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0248451996594667,11.8544330596924,0.0111111113801599,0.129176154732704,-0.0840424373745918,8.10000038146973,3.0,4.0,0.0,1.0,4.0,1.0,0.402368932962418,-0.0721288770437241,2.28571438789368,0.0,0.0,1.0,12.8550987243652,0.0,0.117851130664349,0.0,8.38411331176758,0.0,0.0,0.102062076330185,0.0,0.0589255653321743,2.14913988113403,1.41421353816986
InChI%3D1S%2FC17H14O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8-9%2C17-18H%2C2-3H2%2C1H3,0.285692662000656,27.6468143463135,0.383012443780899,0.762819945812225,-0.403350263834,15.2702331542969,5.0,1.0,3.0,5.0,5.5,0.0,1.71298611164093,-0.369152694940567,2.08284020423889,0.0,0.0,0.0,50.6418380737305,5.0,0.563091933727264,2.0,53.1858177185059,0.0,21.3672943115234,0.661460280418396,74.2200012207031,1.16455733776093,16.7302055358887,0.0
InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0277777779847383,9.54893779754639,0.0248451996594667,0.110546119511127,-0.0325078591704369,6.125,6.0,4.0,0.0,2.0,2.51999998092651,0.0,0.577350258827209,-0.00383768999017775,1.79999995231628,0.0,0.0,0.0,8.32836818695068,0.0,0.0,0.0,2.66418385505676,0.0,0.333333343267441,0.0833333358168602,40.4599990844727,0.16666667163372,5.65685415267944,0.0
InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.0481125228106976,17.4399528503418,0.0796118155121803,0.0679397881031036,-0.0140925543382764,12.4567470550537,10.0,6.0,0.0,6.0,5.10416650772095,0.0,1.27614235877991,0.0145832905545831,2.83111119270325,0.0,0.0,0.0,26.0494575500488,0.0,0.416666656732559,0.0,16.9971122741699,0.0,5.26933193206787,0.136082768440247,104.080001831055,0.350732952356339,15.0080585479736,0.0
InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,6.90892601013184,0.0,0.259615421295166,-0.229266658425331,5.0,0.0,0.0,0.0,0.0,2.25,0.0,0.40824830532074,-0.0428490415215492,4.0,0.0,0.0,0.0,2.49827718734741,0.0,0.0,0.0,0.0,0.0,0.0,0.0,53.310001373291,0.0,0.0,0.0
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.079056940972805,9.49444484710693,0.0353553406894207,0.0583950057625771,-0.0322024784982204,6.125,0.0,0.0,3.0,0.0,3.11111116409302,1.0,0.20412415266037,-0.0211913622915745,1.79999995231628,0.0,0.0,1.0,8.16273975372314,0.0,0.0,5.0,3.83036923408508,0.0,0.0,0.102062076330185,32.6699981689453,0.0721687823534012,0.0,1.0
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0484365150332451,37.3448333740234,0.0414355918765068,0.475796908140182,-0.399710416793823,12.0714282989502,0.0,0.0,1.0,0.0,5.77777767181396,1.0,0.946923434734344,-0.089303694665432,3.27272725105286,0.144337564706802,0.0,0.0,31.7766342163086,0.0,0.27629292011261,7.0,36.2866058349609,0.0,0.0,0.0883883461356163,51.3800010681152,0.139419376850128,0.0,0.5
InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.0,14.1778402328491,0.0,0.38000077009201,-0.181469455361366,10.0,0.0,0.0,0.0,0.0,4.76033067703247,1.0,0.90824830532074,0.00625451374799013,4.48000001907349,0.0,0.0,1.0,13.3490324020386,0.0,0.16666667163372,1.0,12.9294204711914,0.0,0.333333343267441,0.0,114.050003051758,0.0,1.41421353816986,1.0
InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,0.0674590393900871,19.3234062194824,0.11022587865591,0.307959884405136,-0.0815299972891808,12.055401802063,10.0,7.0,0.0,5.0,4.59183692932129,0.0,1.13996183872223,-0.0590866655111313,1.86555624008179,0.0,0.0,0.0,35.6530113220215,0.0,0.4793361723423,0.0,33.0916633605957,0.0,11.6217460632324,0.188411757349968,54.3699989318848,0.416858673095703,16.8907260894775,0.0
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.0277777779847383,8.54893779754639,0.0124225998297334,0.262317299842834,-0.106095008552074,5.14285707473755,0.0,3.0,3.0,1.0,2.34375,0.0,0.20412415266037,0.107042357325554,1.1851851940155,0.0,0.0,0.0,5.10656118392944,0.0,0.0,1.0,2.66418385505676,0.0,0.0,0.102062076330185,33.3699989318848,0.102062076330185,2.82842707633972,0.0
InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,9.62890243530273,0.0,0.161995515227318,-0.115917377173901,7.0,0.0,0.0,0.0,0.0,3.06122446060181,1.0,0.569035589694977,-0.0974544435739517,2.66666674613953,0.0,0.0,1.0,8.07591533660889,0.0,0.235702261328697,0.0,3.32793498039246,0.0,0.0,0.0,76.75,0.0,0.0,1.0
InChI%3D1S%2FC9H18N3OP%2Fc1-7-4-10%287%2914%2813%2C11-5-8%2811%292%2912-6-9%2812%293%2Fh7-9H%2C4-6H2%2C1-3H3,0.90119993686676,21.504846572876,1.61390435695648,0.323306083679199,-0.326708167791367,9.2421875,0.0,0.0,3.0,0.0,2.56790113449097,3.0,1.65688526630402,-0.347378015518188,1.22222220897675,0.096225045621395,0.0,0.0,29.7232933044434,3.0,0.526099443435669,3.0,22.99338722229,1.5,0.75,1.28617906570435,35.9099998474121,2.73115706443787,3.57165241241455,0.0
InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,0.0481125228106976,20.268913269043,0.0714758932590485,0.340085357427597,-0.178155511617661,14.4099721908569,10.0,6.0,0.0,6.0,6.43787002563477,0.0,1.13807117938995,0.0924159958958626,3.32179927825928,0.0,0.0,0.0,31.100040435791,0.0,0.319035589694977,0.0,23.9931087493896,0.0,5.26933193206787,0.136082768440247,70.5,0.310875236988068,15.0080585479736,0.0
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,6.77446889877319,0.0,0.168171614408493,-0.0867317318916321,6.0,0.0,0.0,0.0,0.0,1.63265311717987,0.0,1.56066012382507,0.0154554387554526,5.33333349227905,0.353553384542465,0.0,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0
InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.0,4.0,0.0,0.00335499970242381,-0.00190073996782303,4.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.577350258827209,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29,0.160255745053291,34.9599075317383,0.274382889270782,0.508023798465729,-0.174432784318924,24.638671875,12.0,8.0,6.0,4.0,11.2276544570923,1.0,2.40474414825439,-0.133374333381653,6.29250907897949,0.0,0.0,0.0,50.8208618164062,5.0,0.403665900230408,2.0,56.2303924560547,0.0,11.4635934829712,0.376823514699936,82.6900024414062,0.725091516971588,30.4315414428711,0.0
InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,14.4033708572388,0.0,0.307690382003784,-0.191014602780342,11.0,0.0,0.0,0.0,0.0,6.69421482086182,1.0,0.402368932962418,-0.0298642683774233,4.44444465637207,0.0,0.0,2.0,15.2938442230225,0.0,0.117851130664349,3.0,13.1548585891724,0.0,0.0,0.0,85.4899978637695,0.0,1.31037068367004,1.41421353816986
InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.0240562614053488,14.5489377975464,0.0366521999239922,0.309429407119751,-0.176810875535011,11.0769233703613,6.0,3.0,1.0,3.0,5.671875,0.0,0.537457466125488,0.15249215066433,3.0,0.0,0.0,0.0,19.1028366088867,0.0,0.0833333358168602,1.0,15.6604595184326,0.0,1.65096366405487,0.0680413842201233,18.4599990844727,0.144337564706802,7.67819404602051,0.0
InChI%3D1S%2FC16H9NO2%2Fc18-17%2819%2914-9-7-12-5-4-10-2-1-3-11-6-8-13%2814%2916%2812%2915%2810%2911%2Fh1-9H,0.0865562632679939,20.9089260101318,0.171763509511948,0.0570435300469398,0.000557304476387799,12.7190084457397,10.0,9.0,0.0,1.0,4.77685928344727,0.0,1.327721118927,-0.0115081313997507,1.91920030117035,0.0,1.0,0.0,38.8269233703613,0.0,0.440702944993973,0.0,35.4911079406738,0.0,10.6712808609009,0.234708055853844,34.1399993896484,0.556452393531799,23.7199459075928,0.0
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InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,0.0320750139653683,20.8178520202637,0.0185185186564922,0.51091593503952,-0.420172512531281,15.0588235855103,5.0,5.0,0.0,1.0,8.16326522827148,0.0,1.14982986450195,-0.103510238230228,6.47933864593506,0.0,0.0,0.0,21.3249225616455,1.0,0.0833333358168602,2.0,21.0993919372559,0.0,1.94416129589081,0.102062076330185,106.620002746582,0.0589255653321743,9.42196369171143,0.0
InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,0.0518340393900871,36.1089019775391,0.0881382301449776,0.232480511069298,-0.0574504658579826,14.4099721908569,12.0,7.0,0.0,5.0,6.43787002563477,0.0,1.39516818523407,0.0108154136687517,3.99583768844604,0.0,1.0,0.0,38.7280426025391,0.0,0.284517794847488,0.0,34.7267036437988,0.0,3.08133912086487,0.151374712586403,43.3699989318848,0.291233360767365,13.0106897354126,0.0
InChI%3D1S%2FC6H13N3O2%2Fc1-2-3-4-5-9%288-11%296%287%2910%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C10%29,0.0,13.6289024353027,0.0,0.157817542552948,-0.112798593938351,11.0,0.0,0.0,3.0,0.0,6.69421482086182,1.0,0.5,-0.0830141082406044,5.28925609588623,0.0,0.0,1.0,13.4082860946655,0.0,0.16666667163372,4.0,11.4906749725342,0.0,0.0,0.0,76.75,0.0,1.20855021476746,1.0
InChI%3D1S%2FC9H17NO2%2Fc10-7-9%286-8%2811%2912%294-2-1-3-5-9%2Fh1-7%2C10H2%2C%28H%2C11%2C12%29,0.0883883461356163,13.9089260101318,0.125,0.222288012504578,-0.102290071547031,10.0833330154419,0.0,0.0,6.0,0.0,4.296875,0.0,1.11535501480103,0.00916536804288626,2.77777767181396,0.125,0.0,0.0,16.1627388000488,0.0,0.0,7.0,15.4911079406738,0.0,0.0,0.0883883461356163,63.3199996948242,0.125,2.33747792243958,0.0
InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.0532932952046394,12.5489377975464,0.0708615332841873,0.244870468974113,-0.141916289925575,7.63888883590698,5.0,4.0,2.0,2.0,3.1640625,0.0,0.622008442878723,-0.0294161457568407,1.60000002384186,0.0,0.0,0.0,15.6604595184326,0.0,0.0833333358168602,2.0,8.99627590179443,0.0,1.65096366405487,0.151374712586403,26.2999992370605,0.282117545604706,8.44211196899414,0.0
InChI%3D1S%2FC14H13NO%2Fc1-11%2816%2915-14-9-7-13%288-10-14%2912-5-3-2-4-6-12%2Fh2-10H%2C1H3%2C%28H%2C15%2C16%29,0.0598527938127518,17.1344566345215,0.0423489958047867,0.131079733371735,-0.0749018043279648,12.4567470550537,10.0,9.0,0.0,3.0,6.07438039779663,0.0,0.945705771446228,-0.00085377017967403,3.76923084259033,0.0,0.0,1.0,20.6644630432129,0.0,0.0833333358168602,0.0,17.8303699493408,0.0,2.00414514541626,0.185395404696465,32.5900001525879,0.165963649749756,12.6058540344238,0.0
InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.020833333954215,25.8726825714111,0.0433563962578773,0.453916877508163,-0.367327481508255,14.0625,0.0,0.0,0.0,0.0,6.07438039779663,0.0,1.90403020381927,-0.34142929315567,4.81663513183594,0.25,0.0,1.0,26.4238719940186,2.0,0.0,1.0,28.9024486541748,0.0,1.5,0.0680413842201233,84.2699966430664,0.164266422390938,1.63976919651031,0.0
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%29,0.106834717094898,25.1166439056396,0.114541046321392,0.174915611743927,-0.098772220313549,12.4567470550537,5.0,4.0,1.0,2.0,5.55765581130981,0.0,1.03745746612549,-0.0191033855080605,3.02972650527954,0.0,1.0,0.0,27.4687175750732,2.0,0.25,1.0,22.6650505065918,0.0,2.18224716186523,0.234708055853844,125.0,0.323895931243896,9.28654956817627,0.288675129413605
InChI%3D1S%2FC3H5N3O9%2Fc7-4%288%2913-1-3%2815-6%2811%2912%292-14-5%289%2910%2Fh3H%2C1-2H2,0.0,23.0501861572266,0.0,0.397429376840591,-0.230479955673218,15.0,0.0,0.0,1.0,0.0,8.18685150146484,0.0,1.42886900901794,0.00772737246006727,10.2857141494751,0.0,3.0,0.0,18.8704147338867,1.0,0.0,2.0,20.9774398803711,0.56462162733078,0.0,0.0,130.110000610352,0.0,2.0,0.0
InChI%3D1S%2FC37H37N2O9S3%2Fc1-3-38%2825-27-7-5-9-35%2823-27%2950%2843%2C44%2945%2932-17-11-29%2812-18-32%2937%2831-15-21-34%2822-16-31%2949%2840%2C41%2942%2930-13-19-33%2820-14-30%2939%284-2%2926-28-8-6-10-36%2824-28%2951%2846%2C47%2948%2Fh5-24H%2C3-4%2C25-26H2%2C1-2H3%2C%28H%2C40%2C41%2C42%29%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.143186122179031,77.0734558105469,0.182125136256218,0.773475348949432,-0.462437689304352,42.1487617492676,24.0,16.0,1.0,8.0,18.2975158691406,2.0,6.21711492538452,-0.0123328743502498,11.5200004577637,0.866025388240814,0.0,0.0,102.32585144043,1.0,1.63237142562866,4.0,99.3236923217773,0.100000001490116,9.47722816467285,0.416666656732559,194.729995727539,0.483413755893707,47.9925193786621,0.0
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,100.228935241699,0.0,0.116667233407497,-0.0204532295465469,6.0,0.0,0.0,1.0,0.0,3.20000004768372,0.0,0.288675129413605,-0.00328892027027905,3.0,0.0,0.0,0.0,73.4994583129883,1.0,0.0,2.0,19.6369514465332,0.0,0.0,0.0,0.0,0.0,2.0,0.0
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-2-1-3-8%284-7%296-10%2Fh1-4H2,0.0500000007450581,12.9888906478882,0.0447213612496853,0.127787634730339,-0.0815860629081726,8.10000038146973,0.0,0.0,1.0,0.0,4.0,2.0,0.40824830532074,-0.100789979100227,2.28571438789368,0.0,0.0,2.0,13.7130851745605,0.0,0.0,4.0,9.46347427368164,0.5,0.0,0.0833333358168602,65.3399963378906,0.117851130664349,0.0,2.30940103530884
InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,0.0637375190854073,21.0978755950928,0.116054050624371,0.366812855005264,-0.0878835543990135,13.0050001144409,10.0,6.0,0.0,6.0,4.83555555343628,0.0,1.35069239139557,-0.104478187859058,1.98347103595734,0.0,0.0,0.0,39.6492881774902,0.0,0.533291578292847,0.0,38.8624114990234,0.0,14.3172817230225,0.17311979830265,74.5999984741211,0.462436646223068,16.0331611633301,0.0
InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,4.50204420089722,0.0,0.0702685862779617,-0.0280794370919466,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.0779184103012085,9.13445663452148,0.0509087592363358,0.183382913470268,-0.108138963580132,6.125,0.0,0.0,2.0,0.0,2.51999998092651,1.0,0.402368932962418,-0.0361551567912102,1.25,0.0,0.0,0.0,7.99627590179443,0.0,0.117851130664349,3.0,3.33209204673767,0.0,0.0,0.201184466481209,20.3099994659424,0.16666667163372,2.37841415405273,0.0
InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.248425260186195,22.6154937744141,0.27322855591774,0.0788777470588684,-0.0670983344316483,6.69421482086182,6.0,4.0,0.0,2.0,2.55999994277954,0.0,0.622008442878723,-0.00359984207898378,1.24099719524384,0.0,0.0,0.0,18.011510848999,1.0,0.0833333358168602,0.0,11.1755409240723,0.0,1.88988161087036,0.315641134977341,79.9300003051758,0.398271471261978,5.24148273468018,0.0
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%2C1-6H2,0.0,75.0248107910156,0.0,0.877433478832245,-0.591778993606567,20.0,0.0,0.0,3.0,0.0,10.6875,0.0,1.5391491651535,0.154575809836388,7.55555534362793,0.176776692271233,0.0,0.0,68.7642059326172,3.0,0.0,6.0,98.7882614135742,0.0,0.75,0.0,54.5699996948242,0.0,6.15591335296631,0.0
InChI%3D1S%2FC27H50O6%2Fc1-4-7-10-13-16-19-25%2828%2931-22-24%2833-27%2830%2921-18-15-12-9-6-3%2923-32-26%2829%2920-17-14-11-8-5-2%2Fh24H%2C4-23H2%2C1-3H3,0.0,37.6468124389648,0.0,0.829734861850739,-0.474552631378174,33.0,0.0,0.0,19.0,0.0,25.1036739349365,0.0,1.07014954090118,0.157544001936913,23.5102043151855,0.0,0.0,0.0,40.2019500732422,1.0,0.0,20.0,41.423755645752,0.0,1.60789358615875,0.0,78.9000015258789,0.0,14.6694717407227,0.0
InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0555555559694767,15.7199764251709,0.0713587254285812,0.0341497547924519,-0.0120241148397326,11.484375,10.0,8.0,1.0,4.0,5.36507940292358,0.0,0.98559856414795,0.00160848628729582,3.5,0.0,0.0,0.0,18.6647415161133,0.0,0.0,1.0,12.3323707580566,0.0,1.53261888027191,0.16666667163372,52.0400009155273,0.284517794847488,14.3116302490234,0.0
InChI%3D1S%2FC6H12N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3%2C6%2C9H%2C1%2C4-5H2%2C2H3,0.0,12.2689142227173,0.0,0.149139165878296,-0.0523344874382019,10.0,1.0,0.0,1.0,0.0,5.76000022888184,1.0,0.61237245798111,0.0171087086200714,5.53086423873901,0.0,0.0,1.0,10.8823909759521,1.0,0.0,2.0,10.8821125030518,0.0,0.0,0.0,52.9000015258789,0.0,1.31037068367004,1.0
InChI%3D1S%2FC21H32O3%2Fc1-19-11-13%2812-22%2918%2823%2910-14%2819%294-5-15-16%2819%296-8-20%282%2917%2815%297-9-21%2820%2C3%2924%2Fh12%2C14-17%2C22%2C24H%2C4-11H2%2C1-3H3,0.401619553565979,26.3234062194824,0.942852556705475,0.252665162086487,-0.0690822303295135,17.4156379699707,1.0,0.0,8.0,0.0,5.49728393554688,0.0,3.19566488265991,-0.082124724984169,2.26420140266418,0.396689891815186,0.0,0.0,55.988826751709,4.0,1.86344802379608,8.0,44.7670211791992,0.0,5.68821859359741,0.453541606664658,57.5299987792969,1.1479287147522,19.1567497253418,0.0
InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,0.0535190440714359,37.469409942627,0.141539007425308,0.461895674467087,-0.270260214805603,17.3553714752197,4.0,3.0,1.0,3.0,8.0222225189209,0.0,1.69999074935913,-0.148052766919136,5.28979587554932,0.0,0.0,1.0,43.0176963806152,2.0,0.232307806611061,2.0,42.5695838928223,0.0,6.06963872909546,0.136082768440247,99.0199966430664,0.348461717367172,10.0409135818481,0.0
InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.0641500279307365,14.7199764251709,0.0320750139653683,0.0307658463716507,2.0498780941125e-05,10.5155553817749,12.0,10.0,0.0,2.0,5.77777767181396,0.0,0.40824830532074,-0.00110895384568721,3.59183669090271,0.0,0.0,0.0,16.3294811248779,0.0,0.0,0.0,10.9971113204956,0.0,0.333333343267441,0.20412415266037,24.0599994659424,0.144337564706802,7.16293048858643,0.0
InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,0.136147990822792,16.7199764251709,0.220315843820572,0.0798927396535873,-0.0383247584104538,11.1111106872559,10.0,7.0,0.0,1.0,4.34911251068115,0.0,0.969088971614838,0.00149461149703711,1.76454293727875,0.0,0.0,0.0,27.9971122741699,0.0,0.277777791023254,1.0,23.6647415161133,0.0,5.29611921310425,0.378179311752319,,0.731359124183655,16.0852966308594,0.0
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,5.77446889877319,0.0,0.168022021651268,-0.0895852074027061,3.20000004768372,0.0,0.0,2.0,0.0,1.44000005722046,0.0,0.0,0.0,0.639999985694885,0.0,0.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0
InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.0,6.13445711135864,0.0,0.0244477801024914,0.00615544570609927,5.0,1.0,0.0,0.0,0.0,2.25,0.0,0.40824830532074,-0.00618324382230639,4.0,0.0,0.0,1.0,2.66418385505676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.5900001525879,0.0,0.0,0.0
InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.0,7.26891422271729,0.0,0.137647420167923,-0.026994975283742,5.0,0.0,0.0,0.0,0.0,2.25,0.0,0.40824830532074,0.0252034142613411,4.0,0.0,1.0,0.0,3.10693192481995,0.0,0.0,1.0,0.0,0.0,0.0,0.0,60.1599998474121,0.0,0.0,0.0
InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,0.0,16.6289024353027,0.0,0.207670852541924,-0.169192403554916,14.0,0.0,0.0,4.0,0.0,9.55102062225342,1.0,0.402368932962418,-0.123417653143406,7.03999996185303,0.0,0.0,2.0,18.0727481842041,0.0,0.117851130664349,6.0,17.3213233947754,0.0,0.0,0.0,65.2600021362305,0.0,2.0800838470459,1.41421353816986
InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,0.0240562614053488,14.0433835983276,0.0354054644703865,0.135392814874649,-0.0101671973243356,9.09090900421143,6.0,3.0,0.0,3.0,3.59999990463257,0.0,0.971404492855072,0.00350089464336634,2.21453285217285,0.0,1.0,0.0,17.2107582092285,0.0,0.333333343267441,0.0,10.3528184890747,0.0,1.65096366405487,0.0680413842201233,80.3899993896484,0.175366476178169,5.85380077362061,0.0
InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,0.0642361119389534,23.4578647613525,0.12639494240284,0.309093177318573,-0.0666496306657791,14.9173555374146,9.0,6.0,0.0,6.0,5.65289258956909,0.0,1.58440625667572,-0.0187786258757114,2.390625,0.0,1.0,0.0,43.649845123291,0.0,0.627484321594238,0.0,45.0296783447266,0.0,13.8563365936279,0.175925925374031,68.2799987792969,0.422030478715897,15.9953508377075,0.0
InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0555555559694767,25.3966674804688,0.0802477896213531,0.185845866799355,-0.058704674243927,13.4320983886719,12.0,8.0,0.0,4.0,5.32544374465942,0.0,1.77670896053314,0.00279146619141102,3.0625,0.16666667163372,0.0,0.0,36.000617980957,0.0,0.622008442878723,0.0,26.3286762237549,0.0,1.53261888027191,0.16666667163372,94.5599975585938,0.25,12.3619976043701,0.0
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,5.77446889877319,0.0,0.0706992447376251,-0.0160443913191557,5.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0
InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,0.123244717717171,23.89111328125,0.120738692581654,0.307073175907135,-0.137584418058395,10.5155553817749,3.0,2.0,0.0,2.0,4.24489784240723,0.0,1.12200844287872,0.171102777123451,2.34319519996643,0.0,1.0,0.0,24.183687210083,1.0,0.25,0.0,20.3844223022461,0.0,2.52506470680237,0.321975260972977,,0.435857951641083,3.69772696495056,0.365148365497589
InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,0.177121207118034,36.1706161499023,0.298699021339417,0.554041504859924,-0.299468994140625,19.7530860900879,10.0,7.0,2.0,5.0,8.34714031219482,1.0,1.97197377681732,-0.00458543980494142,4.13527965545654,0.0,0.0,0.0,49.3911361694336,2.0,0.459564566612244,1.0,47.6015815734863,0.0,11.2252759933472,0.38864454627037,68.5299987792969,0.748911738395691,21.5080966949463,0.0
InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,0.0481125228106976,17.7199764251709,0.109910994768143,0.0351389832794666,-0.0147955995053053,13.4320983886719,8.0,6.0,1.0,6.0,5.76000022888184,0.0,1.35105729103088,-0.00644512753933668,3.48444437980652,0.0,0.0,0.0,24.9971122741699,0.0,0.333333343267441,1.0,16.3323707580566,0.0,4.50854015350342,0.136082768440247,52.0400009155273,0.368390560150146,15.8385400772095,0.0
InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,0.0920459628105164,38.4766311645508,0.169249266386032,0.532957494258881,-0.293794274330139,23.6586894989014,7.0,5.0,1.0,4.0,11.0394811630249,0.0,2.81377935409546,-0.0776382759213448,7.57119989395142,0.288675129413605,0.0,1.0,49.3816108703613,2.0,0.550863802433014,5.0,41.2761383056641,0.0,3.83851146697998,0.293633610010147,,0.5838942527771,15.060097694397,0.0
InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,0.163430035114288,16.079963684082,0.286269396543503,0.134582966566086,-0.0549320131540298,10.1730108261108,5.0,4.0,3.0,2.0,3.78559994697571,0.0,1.10490465164185,-0.0541762560606003,1.6457142829895,0.0,0.0,0.0,25.3294811248779,3.0,0.247525274753571,1.0,21.7170867919922,0.0,7.79327058792114,0.350916475057602,,0.691662490367889,10.8581981658936,0.0
InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,0.0555555559694767,21.079963684082,0.0526229776442051,0.196440890431404,-0.121314816176891,16.3718814849854,11.0,8.0,0.0,4.0,7.31985712051392,2.0,1.52578341960907,0.0107605876401067,4.25,0.0,0.0,0.0,31.3294811248779,0.0,0.52578341960907,0.0,24.9971122741699,0.100000001490116,3.34162521362305,0.16666667163372,30.3299999237061,0.19245009124279,15.6241292953491,0.0
InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.0,10.2689142227173,0.0,0.198614105582237,-0.0550663843750954,8.0,1.0,0.0,0.0,0.0,3.9375,1.0,0.696923434734344,0.0175745915621519,5.0,0.0,0.0,1.0,7.55002069473267,0.0,0.0,1.0,6.38383531570435,0.0,0.0,0.0,49.7400016784668,0.0,1.0,1.0
InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.020833333954215,10.3599882125854,0.0745281279087067,0.0178787317126989,-0.00826219841837883,8.10000038146973,3.0,2.0,0.0,4.0,2.93877553939819,0.0,0.952529728412628,-0.00885003712028265,1.75,0.0,0.0,0.0,13.664740562439,0.0,0.272165536880493,0.0,7.16618537902832,0.0,3.53277564048767,0.0555555559694767,26.0200004577637,0.222222223877907,5.11154460906982,0.0
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0220970865339041,7.43995237350464,0.0,0.143685355782509,-0.117957346141338,4.16666650772095,0.0,0.0,0.0,0.0,1.63265311717987,0.0,0.288675129413605,-0.0119623141363263,0.979591846466064,0.0,0.0,0.0,2.52617335319519,0.0,0.0,1.0,0.0,0.0,0.0,0.144337564706802,59.939998626709,0.0,0.5,0.0
InChI%3D1S%2FC13H9NO2%2Fc15-14%2816%2911-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2,0.153896108269691,17.9089260101318,0.218667790293694,0.0602665618062019,-0.0017831166042015,11.1111106872559,8.0,7.0,1.0,5.0,4.34911251068115,0.0,1.10549890995026,-0.00601186463609338,1.96604943275452,0.0,1.0,0.0,26.660737991333,0.0,0.358304977416992,1.0,20.660737991333,0.0,5.14592981338501,0.37359693646431,34.1399993896484,0.619346439838409,17.1613941192627,0.0
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,35.8510131835938,0.0,0.175556600093842,-0.140445277094841,5.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,0.0621898733079433,27.3771915435791,0.0674257501959801,0.675445020198822,-0.517523109912872,14.0625,0.0,1.0,0.0,2.0,5.55765581130981,0.0,2.4018611907959,0.208081766963005,4.42361116409302,0.353553384542465,1.0,0.0,24.7582416534424,0.0,0.287863373756409,2.0,23.6017208099365,0.5,0.5,0.219821989536285,,0.322104275226593,2.94168281555176,0.81649661064148
InChI%3D1S%2FC15H17N3%2Fc1-12-5-4-6-14%2811-12%2917-16-13-7-9-15%2810-8-13%2918%282%293%2Fh4-11H%2C1-3H3,0.0555555559694767,19.079963684082,0.0650455802679062,0.149966642260551,-0.0553979463875294,14.4099721908569,11.0,8.0,0.0,4.0,6.96320009231567,1.0,1.1969233751297,-0.00216462020762265,4.56599283218384,0.0,0.0,2.0,24.6618518829346,0.0,0.16666667163372,0.0,18.3294811248779,0.0,1.48674774169922,0.16666667163372,27.9599990844727,0.249296993017197,11.0019655227661,0.365148365497589
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0240562614053488,16.8178520202637,0.0455728359520435,0.115718580782413,0.00488941185176373,11.0769233703613,5.0,3.0,0.0,3.0,4.48148155212402,,1.20511829853058,-0.00685753207653761,2.72108840942383,0.0,,,21.4876613616943,0.0,0.398974478244781,0.0,18.0132789611816,0.25,1.65096366405487,0.0680413842201233,68.2799987792969,0.146608799695969,5.85380077362061,0.0
InChI%3D1S%2FC13H21NO3%2Fc1-13%282%2C3%2914-7-12%2817%299-4-5-11%2816%2910%286-9%298-15%2Fh4-6%2C12%2C14-17H%2C7-8H2%2C1-3H3,0.0240562614053488,19.6833953857422,0.0416575223207474,0.298204928636551,-0.107393138110638,15.0588235855103,4.0,3.0,1.0,3.0,6.25,0.0,2.36539793014526,0.0168394390493631,5.01760005950928,0.353553384542465,0.0,0.0,25.0442943572998,1.0,0.235702261328697,2.0,21.0993919372559,0.0,2.94168281555176,0.0680413842201233,72.7200012207031,0.155437618494034,10.3251247406006,0.0
InChI%3D1S%2FC3H5ClO%2Fc4-1-3-2-5-3%2Fh3H%2C1-2H2,0.0,13.4872226715088,0.0,0.232009291648865,-0.0882729589939117,3.20000004768372,0.0,0.0,1.0,0.0,1.0,0.0,0.20412415266037,0.0275864638388157,0.639999985694885,0.0,0.0,0.0,6.88372325897217,1.0,0.0,2.0,0.0,0.0,0.0,0.0,12.5299997329712,0.0,2.0,0.0
InChI%3D1S%2FC62H86N12O16%2Fc1-27%282%2942-59%2884%2973-23-17-19-36%2873%2957%2882%2969%2813%2925-38%2875%2971%2815%2948%2829%285%296%2961%2886%2988-33%2811%2944%2855%2880%2965-42%2967-53%2878%2935-22-21-31%289%2951-46%2835%2964-47-40%2841%2863%2950%2877%2932%2810%2952%2847%2990-51%2954%2879%2968-45-34%2812%2989-62%2887%2949%2830%287%298%2972%2816%2939%2876%2926-70%2814%2958%2883%2937-20-18-24-74%2837%2960%2885%2943%2828%283%294%2966-56%2845%2981%2Fh21-22%2C27-30%2C33-34%2C36-37%2C42-45%2C48-49H%2C17-20%2C23-26%2C63H2%2C1-16H3%2C%28H%2C65%2C80%29%28H%2C66%2C81%29%28H%2C67%2C78%29%28H%2C68%2C79%29,0.252492874860764,106.711364746094,0.409390330314636,2.85620522499084,-1.46926975250244,77.353515625,1.0,2.0,21.0,4.0,33.2376556396484,6.0,8.23192310333252,1.33364951610565,17.3600959777832,0.0,0.0,4.0,208.834686279297,19.0,3.13955426216125,8.0,244.418197631836,1.38262724876404,0.0,0.420313686132431,,0.987238585948944,0.0,2.99563217163086
InChI%3D1S%2FC5H11NO2%2Fc1-3-5%284-2%296%287%298%2Fh5H%2C3-4H2%2C1-2H3,0.0,9.90892601013184,0.0,0.0652778372168541,0.00702095637097955,8.0,0.0,0.0,3.0,0.0,3.9375,0.0,0.5,-0.0154998060315847,2.8125,0.0,1.0,0.0,9.660737991333,1.0,0.16666667163372,2.0,6.32836771011353,0.0,0.0,0.0,34.1399993896484,0.0,2.0,0.0
InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,8.90892601013184,0.0,0.0988028720021248,-0.0633709132671356,7.0,0.0,0.0,0.0,0.0,4.16666650772095,0.0,0.40824830532074,-0.0186936315149069,6.0,0.0,0.0,1.0,5.16246128082275,1.0,0.0,1.0,3.66446256637573,0.0,0.0,0.0,38.6599998474121,0.0,1.0,0.0
InChI%3D1S%2FC15H18N4O%2Fc1-3-18%284-2%2915-7-5-13%286-8-15%2916-17-14-9-11-19%2820%2912-10-14%2Fh5-12H%2C3-4H2%2C1-2H3,0.0758903026580811,22.2144203186035,0.0660036280751228,0.241781741380692,-0.0492496341466904,16.3718814849854,9.0,4.0,0.0,2.0,8.44444465637207,1.0,1.03025674819946,-0.0683171004056931,5.05785131454468,0.0,0.0,2.0,29.4922218322754,0.0,0.0833333358168602,3.0,22.6891918182373,0.100000001490116,0.793700516223907,0.16666667163372,51.0200004577637,0.249296993017197,10.000599861145,0.80820620059967
InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.0532932952046394,12.5489377975464,0.0708615332841873,0.244870468974113,-0.141916289925575,7.63888883590698,5.0,4.0,2.0,2.0,3.1640625,0.0,0.622008442878723,-0.0294161457568407,1.60000002384186,0.0,0.0,0.0,15.6604595184326,0.0,0.0833333358168602,2.0,8.99627590179443,0.0,1.65096366405487,0.151374712586403,26.2999992370605,0.282117545604706,8.44211196899414,0.0
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.015625,51.3382377624512,0.0955731347203255,0.226349651813507,-0.00179769203532487,10.0833330154419,6.0,0.0,0.0,6.0,3.3950617313385,,1.15470051765442,-0.0553342513740063,1.5625,0.0,,,77.8965454101562,0.0,0.666666686534882,0.0,58.8057632446289,0.0,9.1254653930664,0.0370370373129845,20.2299995422363,0.222222223877907,0.0,0.0
InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,0.111542902886868,20.0,0.208587795495987,0.0,0.0,12.534722328186,12.0,12.0,0.0,0.0,4.75,0.0,1.16105437278748,0.0,1.82082641124725,0.0,0.0,0.0,40.0,0.0,0.372661560773849,0.0,35.0,0.0,13.0823335647583,0.307846754789352,0.0,0.675262272357941,31.8787746429443,0.0
InChI%3D1S%2FC6H12N2OS2%2Fc1-4-8%287-9%295%282%2911-6%283%2910-4%2Fh4-6H%2C1-3H3,0.129099443554878,24.7499504089355,0.445033371448517,0.105320245027542,-0.0814521536231041,9.09090900421143,0.0,0.0,0.0,0.0,3.59999990463257,1.0,0.896162390708923,-0.0600733235478401,1.9753086566925,0.0,0.0,1.0,23.7292385101318,3.0,0.19245009124279,0.0,20.4489231109619,0.0,1.5,0.0555555559694767,83.2699966430664,0.205950379371643,0.0,1.0
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InChI%3D1S%2FC12H26N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-14%282%2913-15%2Fh3-12H2%2C1-2H3,0.0,16.4944458007812,0.0,0.0618683211505413,-0.0366798937320709,15.0,0.0,0.0,9.0,0.0,12.0714282989502,1.0,0.288675129413605,-0.0256960652768612,11.928994178772,0.0,0.0,1.0,13.9965543746948,0.0,0.0,10.0,11.6644620895386,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
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InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,1.13841998577118,23.8581314086914,3.33132171630859,0.229506134986877,-0.193208903074265,6.50887584686279,0.0,0.0,0.0,0.0,1.83673465251923,3.0,1.02923774719238,-0.274789959192276,0.87791496515274,0.096225045621395,0.0,0.0,30.0129337310791,0.0,0.644337594509125,3.0,12.0,1.5,0.0,0.70710676908493,50.9300003051758,2.00969266891479,0.0,0.0
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InChI%3D1S%2FC6H13NO%2Fc1-4-7%285-2%296%283%298%2Fh4-5H2%2C1-3H3,0.0,9.13445663452148,0.0,0.195098370313644,-0.119906604290009,8.0,0.0,0.0,0.0,0.0,3.9375,1.0,0.5,-0.0183780789375305,2.8125,0.0,0.0,0.0,8.66418361663818,0.0,0.16666667163372,2.0,5.66418409347534,0.0,0.0,0.0,20.3099994659424,0.0,1.0,0.0
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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%2C6H2,0.111313574016094,14.8544330596924,0.10412809252739,0.138038620352745,-0.0739396959543228,9.55102062225342,2.0,4.0,3.0,1.0,4.48148155212402,1.0,0.469416111707687,-0.054858572781086,2.08333325386047,0.0,0.0,1.0,17.8274803161621,1.0,0.136082768440247,3.0,16.0210056304932,0.0,1.0,0.253436774015427,45.560001373291,0.286596477031708,6.88320255279541,1.0
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,14.1233472824097,0.0,0.157858401536942,-0.0916610360145569,10.0,0.0,0.0,0.0,0.0,4.76033067703247,1.0,0.879652798175812,-0.145895257592201,4.48000001907349,0.0,1.0,1.0,13.1006908416748,0.0,0.16666667163372,0.0,11.8469696044922,0.333333343267441,0.0,0.0,102.690002441406,0.0,0.0,2.37841415405273
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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%29,0.102765679359436,23.5744094848633,0.146612524986267,0.397951990365982,-0.272665917873383,15.8790168762207,5.0,5.0,2.0,1.0,7.51300716400146,1.0,0.946699976921082,-0.0286766160279512,3.50459718704224,0.0,0.0,0.0,35.0462913513184,3.0,0.330933094024658,4.0,35.5445671081543,0.0,5.45069169998169,0.283505767583847,,0.469534516334534,13.6788063049316,1.88988161087036
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InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.0,18.036678314209,0.0,0.267620921134949,-0.100243918597698,10.0,0.0,0.0,2.0,0.0,5.76000022888184,0.0,0.569035589694977,0.0223692487925291,5.53086423873901,0.0,0.0,0.0,12.6070861816406,1.0,0.235702261328697,3.0,10.4474334716797,0.0,1.0,0.0,88.620002746582,0.0,2.40685200691223,0.0
InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,0.147771224379539,72.9166793823242,0.211281001567841,0.799734055995941,-0.212200790643692,41.6288070678711,30.0,17.0,0.0,13.0,18.0697269439697,0.0,5.53934621810913,-0.193650022149086,10.5024003982544,0.577350258827209,0.0,5.0,112.312637329102,0.0,1.34550678730011,0.0,117.219635009766,0.0,18.88157081604,0.427491962909698,294.459991455078,0.787201344966888,39.8838005065918,0.0
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InChI%3D1S%2FC9H16N2O2S2%2Fc14-9%2810-1-5-12-6-2-10%2915-11-3-7-13-8-4-11%2Fh1-8H2,0.0912870913743973,29.5244197845459,0.0787234753370285,0.516918659210205,-0.282930165529251,11.484375,0.0,0.0,0.0,0.0,5.91499996185303,2.0,0.606493055820465,0.335050463676453,3.5,0.0,0.0,0.0,31.5990962982178,0.0,0.117851130664349,8.0,27.5719432830811,0.333333343267441,0.0,0.20412415266037,82.3300018310547,0.131094351410866,2.74635624885559,0.0
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InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,0.14139948785305,21.6289024353027,0.20923838019371,0.263081818819046,-0.12129382789135,13.9591836929321,7.0,5.0,0.0,5.0,5.080078125,0.0,2.02133393287659,0.0194474253803492,2.49215793609619,0.16666667163372,0.0,1.0,35.7095947265625,0.0,0.836019217967987,0.0,23.8272018432617,0.0,4.84204006195068,0.451723903417587,77.5400009155273,0.84148120880127,11.6942844390869,0.0
InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,0.33823236823082,29.8723449707031,0.772049725055695,0.522666752338409,-0.116196513175964,19.3222351074219,5.0,0.0,6.0,0.0,6.25,0.0,3.17036509513855,0.0700110420584679,2.48601984977722,0.321975260972977,0.0,0.0,64.8661346435547,4.0,1.78144609928131,6.0,60.4200325012207,0.0,6.86643552780151,0.42502373456955,94.8300018310547,1.11664521694183,20.1967220306396,0.0
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%29,0.148484319448471,28.5311241149902,0.181132480502129,0.281095534563065,-0.155013367533684,13.9591836929321,7.0,4.0,1.0,2.0,5.78000020980835,0.0,1.3717850446701,-0.0291728228330612,2.88000011444092,0.0,1.0,0.0,41.4958534240723,0.0,0.414266437292099,1.0,32.5471611022949,0.0,6.07259321212769,0.274971663951874,118.680000305176,0.544827580451965,11.3806419372559,0.400000005960464
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%2C7-10H2,0.182595908641815,33.89111328125,0.181140303611755,0.477977275848389,-0.262556284666061,17.4156379699707,7.0,4.0,1.0,2.0,7.70914125442505,1.0,1.43883216381073,0.108117580413818,3.75887584686279,0.0,1.0,0.0,50.8839721679688,0.0,0.441638320684433,5.0,43.5204277038574,0.142857149243355,6.07259321212769,0.377033710479736,112.309997558594,0.580272614955902,16.6691360473633,1.06365919113159
InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.0,6.90892601013184,0.0,0.25019508600235,-0.089219331741333,5.0,0.0,0.0,0.0,0.0,2.25,0.0,0.40824830532074,0.049066536128521,4.0,0.0,0.0,0.0,3.10693192481995,0.0,0.0,1.0,0.0,0.0,0.0,0.0,63.3199996948242,0.0,1.0,0.0
InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.0706449747085571,12.6289024353027,0.0652283281087875,0.240893259644508,-0.136895745992661,8.10000038146973,0.0,1.0,0.0,2.0,2.93877553939819,0.0,0.897568464279175,0.0779091194272041,1.55017304420471,0.0,1.0,0.0,14.62965965271,0.0,0.350732952356339,0.0,9.60148525238037,0.5,0.5,0.248005643486977,63.6399993896484,0.318447262048721,1.41421353816986,0.81649661064148
InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,3.85983943939209,105.840286254883,12.4850835800171,0.537679433822632,0.0640422403812408,13.4399995803833,0.0,0.0,2.0,0.0,2.22222232818604,0.0,4.779700756073,-0.516125321388245,0.473372787237167,0.716506361961365,0.0,0.0,277.422973632812,1.0,5.76606512069702,0.0,257.476348876953,0.0,0.0,3.41489005088806,0.0,10.5035638809204,0.0,0.0
InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,6.49444532394409,0.0,0.0653609186410904,-0.041026946157217,5.0,0.0,0.0,0.0,0.0,2.25,1.0,0.40824830532074,-0.0309791192412376,4.0,0.0,0.0,1.0,2.66418385505676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.0,18.504846572876,0.0,0.330312192440033,-0.364858984947205,11.0,0.0,0.0,0.0,0.0,3.59999990463257,3.0,1.46225047111511,-0.39861935377121,1.9753086566925,0.096225045621395,0.0,0.0,21.9867744445801,0.0,1.28867518901825,0.0,12.0,1.5,0.0,0.0,36.5999984741211,0.0,0.0,0.0
InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,0.0558150969445705,15.9343976974487,0.0539997443556786,0.41605669260025,-0.17573007941246,11.0769233703613,0.0,0.0,1.0,0.0,5.02422142028809,1.0,1.04433107376099,-0.118189662694931,3.32409977912903,0.0,0.0,2.0,17.2950038909912,2.0,0.20412415266037,1.0,16.5437164306641,0.0,2.38110160827637,0.151374712586403,17.0699996948242,0.243120849132538,1.31037068367004,1.59054148197174
InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,0.366010159254074,64.4323120117188,0.80411422252655,0.893446266651154,-0.343497186899185,35.3107643127441,5.0,4.0,14.0,2.0,14.6319446563721,1.0,3.996497631073,0.23560830950737,6.95155715942383,0.321975260972977,0.0,0.0,97.0793228149414,4.0,1.86477935314178,13.0,96.721534729004,0.0,8.10690975189209,0.508357048034668,104.139999389648,1.22368335723877,31.6506214141846,0.0
InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.015625,45.5709915161133,0.0864933356642723,0.327585756778717,-0.0217668302357197,12.0714282989502,4.0,0.0,0.0,6.0,4.67999982833862,0.0,1.04196584224701,-0.168950691819191,2.02040815353394,0.0,0.0,0.0,64.5110931396484,0.0,0.536491930484772,0.0,65.2825164794922,0.0,9.1254653930664,0.0370370373129845,47.5800018310547,0.200526431202888,5.24148273468018,0.0
InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,0.0,14.0433835983276,0.0,0.231049239635468,-0.0617987066507339,11.0,0.0,0.0,2.0,0.0,5.625,1.0,1.0206207036972,0.0711429193615913,6.40000009536743,0.0,0.0,1.0,12.4358568191528,2.0,0.0,2.0,13.7676706314087,0.0,0.25,0.0,73.129997253418,0.0,2.30940103530884,1.0
InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,0.148308381438255,16.9089260101318,0.219811335206032,0.0636431500315666,-0.00506223505362868,10.1730108261108,5.0,2.0,3.0,4.0,3.78559994697571,0.0,1.04994332790375,-0.00350326765328646,1.55555558204651,0.0,1.0,0.0,26.8269233703613,1.0,0.348110347986221,3.0,23.4911079406738,0.0,6.08364343643188,0.315235257148743,34.1399993896484,0.563661098480225,15.7143325805664,0.0
InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.0,23.1161251068115,0.0,0.361013442277908,-0.197442963719368,12.0,0.0,0.0,0.0,0.0,7.63888883590698,1.0,0.402368932962418,3.78514705516864e-05,5.32544374465942,0.0,0.0,2.0,18.7361164093018,0.0,0.117851130664349,4.0,17.660062789917,0.0,0.0,0.0,85.4899978637695,0.0,1.63299322128296,1.41421353816986
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,7.90892601013184,0.0,0.251423269510269,-0.215733915567398,6.0,0.0,0.0,0.0,0.0,3.20000004768372,0.0,0.40824830532074,-0.0234279092401266,5.33333349227905,0.0,0.0,0.0,3.49827718734741,0.0,0.0,1.0,2.49827718734741,0.0,0.0,0.0,53.310001373291,0.0,0.5,0.0
InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.0,5.77446889877319,0.0,0.174689188599586,-0.0814744234085083,3.20000004768372,0.0,0.0,2.0,0.0,1.0,0.0,0.20412415266037,-0.000477831112220883,0.639999985694885,0.0,0.0,0.0,2.33209204673767,1.0,0.0,2.0,0.0,0.0,0.0,0.0,12.5299997329712,0.0,2.0,0.0
InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,0.124648496508598,43.4688911437988,0.174257785081863,0.675301373004913,-0.313986122608185,19.7530860900879,6.0,3.0,7.0,3.0,9.27392292022705,0.0,1.54731369018555,0.271440804004669,5.04166650772095,0.0,0.0,1.0,55.266788482666,3.0,0.393634557723999,6.0,53.2008895874023,0.0,8.46354866027832,0.23814482986927,59.9199981689453,0.378629595041275,17.9404563903809,0.0
InChI%3D1S%2FC6H6N2O2%2Fc9-7-5-1-2-6%288-10%294-3-5%2Fh1-4%2C7%2C9H,0.0277777779847383,12.2689142227173,0.0263114888221025,0.0554909333586693,0.01047417614609,8.10000038146973,6.0,4.0,0.0,2.0,4.0,0.0,0.40824830532074,-0.00091782386880368,2.28571438789368,0.0,0.0,1.0,12.9931087493896,0.0,0.0,0.0,7.66073846817017,0.0,0.333333343267441,0.0833333358168602,61.689998626709,0.117851130664349,5.65685415267944,0.0
InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.0304290316998959,10.2689142227173,0.0136082759127021,0.147481873631477,-0.055682860314846,6.125,2.0,0.0,0.0,0.0,3.11111116409302,1.0,0.20412415266037,0.0549362823367119,1.79999995231628,0.0,0.0,1.0,8.9372091293335,0.0,0.0,2.0,3.83036923408508,0.0,0.0,0.102062076330185,41.9000015258789,0.0721687823534012,0.0,1.0
InChI%3D1S%2FC21H16%2Fc1-13-6-7-15-12-20-17-5-3-2-4-14%2817%298-9-18%2820%2919-11-10-16%2813%2921%2815%2919%2Fh2-9%2C12H%2C10-11H2%2C1H3,0.181236639618874,21.0,0.351989060640335,0.00472608953714371,-5.5544118367834e-05,13.4399995803833,9.0,9.0,2.0,3.0,5.0,0.0,1.36056053638458,0.000320661813020706,1.92627823352814,0.0,0.0,0.0,41.0,0.0,0.477210491895676,2.0,36.0,0.0,14.6705207824707,0.406472027301788,0.0,0.912756025791168,31.6515140533447,0.0
InChI%3D1S%2FC7H7N3O2%2Fc1-10%289-12%297-4-2-6%288-11%293-5-7%2Fh2-5H%2C1H3,0.0277777779847383,14.6289024353027,0.0248451996594667,0.08992038667202,-0.021353542804718,10.0833330154419,6.0,4.0,0.0,2.0,4.88888883590698,1.0,0.606493055820465,-0.0244550108909607,2.77777767181396,0.0,0.0,2.0,17.3254795074463,0.0,0.117851130664349,0.0,11.9931087493896,0.0,0.333333343267441,0.0833333358168602,62.0999984741211,0.107038088142872,5.65685415267944,0.894427180290222
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%2C1-6H2,0.312860637903214,19.6289024353027,0.475481152534485,0.514885008335114,-0.217502370476723,10.8800001144409,6.0,0.0,0.0,0.0,3.74609780311584,3.0,1.28645730018616,0.191740557551384,1.86555624008179,0.0,0.0,0.0,33.3458671569824,0.0,0.437474399805069,3.0,36.8404197692871,0.766309440135956,6.08364343643188,0.803452134132385,43.1699981689453,1.49169266223907,11.8415718078613,0.0
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.0,11.5489377975464,0.0,0.273057341575623,-0.176942571997643,10.0,1.0,0.0,1.0,0.0,5.76000022888184,0.0,0.696923434734344,-0.0329196527600288,7.0,0.0,0.0,0.0,9.32836818695068,1.0,0.0,2.0,9.66045951843262,0.0,0.5,0.0,26.2999992370605,0.0,2.70160007476807,0.0
InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,0.107108667492867,34.8117256164551,0.111772589385509,0.809455096721649,-0.431308269500732,16.3718814849854,0.0,3.0,4.0,4.0,6.40582704544067,0.0,2.60760712623596,0.298081129789352,4.25,0.288675129413605,1.0,1.0,39.6226654052734,0.0,0.86237245798111,0.0,36.2425765991211,0.0,3.38654565811157,0.287457466125488,132.679992675781,0.464041620492935,5.87101554870605,0.338061690330505
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%2C3-4H2,0.184332758188248,47.1749382019043,0.278502225875854,0.43500217795372,-0.228622242808342,12.4567470550537,2.0,0.0,2.0,0.0,4.34911251068115,1.0,2.35380864143372,-0.0228299684822559,2.48828125,0.353553384542465,0.0,0.0,42.1041107177734,2.0,0.36982524394989,2.0,39.1493873596191,0.0,4.24264049530029,0.347716152667999,62.6800003051758,0.615596115589142,6.87156677246094,0.0
InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.0,3.77446913719177,0.0,0.0836360454559326,-0.0332380123436451,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,20.2299995422363,0.0,0.0,0.0
InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,0.225366085767746,30.0068016052246,0.301487296819687,0.852550268173218,-0.433201193809509,19.7530860900879,2.0,0.0,4.0,0.0,7.93499994277954,1.0,2.11449432373047,0.0416607372462749,3.70408153533936,0.117851130664349,0.0,0.0,55.0207138061523,2.0,0.97556185722351,6.0,53.9104270935059,0.0,7.17539262771606,0.383276641368866,96.3000030517578,0.594116032123566,17.0301761627197,0.0
InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.0555555559694767,14.7199764251709,0.0598527938127518,0.0307658463716507,-0.0100592700764537,10.5155553817749,10.0,8.0,0.0,4.0,4.67999982833862,0.0,0.910683631896973,-0.000353586976416409,2.75,0.0,0.0,0.0,18.6647415161133,0.0,0.0833333358168602,0.0,12.3323707580566,0.0,1.89484846591949,0.16666667163372,52.0400009155273,0.262891709804535,14.0599384307861,0.0
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%29,0.125863581895828,97.0624465942383,0.275738030672073,1.35550630092621,-0.485535621643066,47.478458404541,26.0,10.0,0.0,14.0,17.8752002716064,0.0,8.81057643890381,-0.193183839321136,10.52734375,1.15470051765442,0.0,2.0,144.746276855469,0.0,2.54207372665405,0.0,158.181365966797,0.0,0.0,0.33791571855545,426.420013427734,0.937020421028137,37.7282447814941,0.0
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%2C21-22H2,0.0833333358168602,23.079963684082,0.087630569934845,0.0644989758729935,-0.0209264773875475,16.84375,15.0,8.0,0.0,4.0,7.71349859237671,0.0,1.47713649272919,-0.000790099904406816,4.30839014053345,0.0,0.0,0.0,33.9971122741699,0.0,0.16666667163372,0.0,30.498556137085,0.0,6.25644588470459,0.25,75.8899993896484,0.394337564706802,27.5189113616943,0.0
InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.0559016987681389,8.13445663452148,0.025000000372529,0.0232773516327143,0.00596684031188488,5.14285707473755,1.0,0.0,4.0,0.0,2.34375,0.0,0.20412415266037,-0.00680893799290061,1.1851851940155,0.0,0.0,1.0,4.99655437469482,0.0,0.0,4.0,2.66418385505676,0.0,0.0,0.102062076330185,32.5900001525879,0.102062076330185,2.82842707633972,0.0
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0555555559694767,16.4944458007812,0.054755475372076,0.147786676883698,-0.058946006000042,11.484375,12.0,8.0,0.0,4.0,5.36507940292358,0.0,0.98559856414795,-0.00412372127175331,3.5,0.0,0.0,0.0,19.9931087493896,0.0,0.0,0.0,12.9965543746948,0.0,1.53261888027191,0.16666667163372,61.2700004577637,0.284517794847488,12.3619976043701,0.0
InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,0.107536673545837,17.9089260101318,0.147457033395767,0.288147062063217,-0.134993702173233,11.1111106872559,10.0,6.0,0.0,2.0,4.34911251068115,0.0,1.00786781311035,0.0094079002737999,1.86121261119843,0.0,0.0,0.0,28.8783874511719,0.0,0.309489458799362,0.0,22.214204788208,0.0,7.24288654327393,0.361111104488373,48.3899993896484,0.651655793190002,13.9315013885498,0.0
InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0641500279307365,16.4944458007812,0.0286887660622597,0.0370816253125668,-0.0179251134395599,11.484375,12.0,10.0,0.0,2.0,5.91499996185303,1.0,0.469416111707687,-0.0115553196519613,2.98224854469299,0.0,0.0,1.0,21.9936656951904,0.0,0.136082768440247,0.0,20.3254795074463,0.0,0.5,0.20412415266037,32.6699981689453,0.117851130664349,8.07939052581787,1.0
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.0481125228106976,12.7199764251709,0.0796118155121803,0.030766174197197,-0.00985705945640802,8.59171581268311,8.0,6.0,0.0,2.0,3.3950617313385,0.0,0.743570029735565,0.00240391958504915,1.5625,0.0,0.0,0.0,18.9971122741699,0.0,0.248005643486977,0.0,12.9971113204956,0.0,3.96540641784668,0.136082768440247,52.0400009155273,0.310875236988068,11.106315612793,0.0
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,7.13445711135864,0.0,0.0238622296601534,0.00603731954470277,6.0,1.0,0.0,1.0,0.0,3.20000004768372,0.0,0.288675129413605,-0.00616778479889035,3.0,0.0,0.0,1.0,4.8303689956665,0.0,0.0,1.0,1.33209192752838,0.0,0.0,0.0,32.5900001525879,0.0,1.0,0.0
InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,0.0555555559694767,21.4944458007812,0.0526229776442051,0.287030309438705,-0.150323867797852,16.3718814849854,11.0,8.0,0.0,4.0,7.31985712051392,2.0,1.52578341960907,0.0119398981332779,4.25,0.0,0.0,0.0,31.9931087493896,0.0,0.52578341960907,0.0,25.660737991333,0.100000001490116,3.34162521362305,0.16666667163372,23.5499992370605,0.19245009124279,15.6241292953491,0.0
InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0,3.77446913719177,0.0,0.133489936590195,-0.0432371459901333,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0
InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.0,21.9275512695312,0.0,0.165931820869446,-0.0996491611003876,5.0,0.0,0.0,0.0,0.0,1.0,0.0,2.0,0.0,,0.5,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.0,14.2689142227173,0.0,0.142045959830284,-0.0646494701504707,12.0,0.0,0.0,4.0,0.0,9.09090900421143,1.0,0.20412415266037,-0.0127619644626975,7.43801641464233,0.0,0.0,1.0,12.6610174179077,0.0,0.0,7.0,11.6610174179077,0.0,0.0,0.0,52.9000015258789,0.0,0.0,1.0
InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,0.0277777779847383,17.8544330596924,0.0335307456552982,0.240192621946335,-0.121795050799847,14.0625,4.0,4.0,1.0,2.0,7.34999990463257,0.0,1.01474142074585,0.006625821813941,5.26446294784546,0.0,0.0,0.0,20.8272018432617,1.0,0.117851130664349,1.0,19.3254795074463,0.0,2.18224716186523,0.0833333358168602,53.1599998474121,0.107038088142872,8.42557334899902,0.0
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0320750139653683,9.35998821258545,0.0143443830311298,0.0815154314041138,-0.055240448564291,7.11111116409302,6.0,5.0,0.0,1.0,3.23966932296753,,0.5,0.00376169686205685,2.0,0.0,,,9.33237075805664,0.0,0.16666667163372,0.0,5.16618537902832,0.0,0.0,0.102062076330185,3.24000000953674,0.0589255653321743,3.04182171821594,0.0
InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,0.0985360145568848,19.0978755950928,0.138155624270439,0.55374538898468,-0.298381477594376,11.1111106872559,4.0,1.0,3.0,5.0,4.34911251068115,0.0,1.03025674819946,0.19925431907177,1.86121261119843,0.0,0.0,0.0,30.5377655029297,0.0,0.247193872928619,4.0,27.4274806976318,0.0,7.27411651611328,0.264777004718781,48.6699981689453,0.499433964490891,11.7452392578125,0.0
InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.0,11.6289024353027,0.0,0.163310885429382,-0.115903973579407,9.0,1.0,0.0,0.0,0.0,4.83950614929199,1.0,0.5,-0.10156112164259,3.55555558204651,0.0,0.0,1.0,11.4082860946655,0.0,0.16666667163372,1.0,9.32448959350586,0.0,0.0,0.0,76.75,0.0,0.81649661064148,1.0
InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.0,13.0433835983276,0.0,0.334340661764145,-0.266960173845291,10.0,0.0,0.0,0.0,0.0,5.76000022888184,1.0,0.402368932962418,-0.165701419115067,3.70247936248779,0.0,0.0,1.0,14.0997619628906,0.0,0.117851130664349,2.0,12.2096767425537,0.0,0.0,0.0,58.9700012207031,0.0,1.0,1.0
InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,0.111281804740429,27.89111328125,0.113859154284,0.411807656288147,-0.187900200486183,14.4099721908569,1.0,3.0,4.0,4.0,6.43787002563477,0.0,1.44570577144623,0.211335301399231,3.99583768844604,0.0,1.0,1.0,29.4052143096924,0.0,0.25,0.0,28.7197265625,0.0,3.08133912086487,0.287457466125488,,0.474854648113251,5.67444372177124,0.458566069602966
InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,0.0709505453705788,40.719554901123,0.132178902626038,0.726965606212616,-0.352679580450058,22.6800003051758,8.0,6.0,4.0,6.0,9.87128162384033,0.0,2.27563285827637,-0.0242920722812414,5.38903045654297,0.0,0.0,1.0,59.1099891662598,2.0,0.625762522220612,2.0,62.662036895752,0.0,16.7636432647705,0.202978551387787,116.419998168945,0.422605067491531,17.8811626434326,0.0
InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.0,12.0433835983276,0.0,0.253093600273132,-0.0632299184799194,9.0,0.0,0.0,1.0,0.0,4.83950614929199,1.0,0.577350258827209,0.0158358979970217,4.5,0.0,0.0,1.0,10.6565818786621,1.0,0.0,2.0,7.93730115890503,0.0,0.0,0.0,73.129997253418,0.0,2.0,1.0
InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,0.107306219637394,17.7999401092529,0.158119574189186,0.300049245357513,-0.193178653717041,11.1111106872559,7.0,3.0,0.0,3.0,4.03292179107666,1.0,1.29174244403839,0.0310797151178122,1.76454293727875,0.0,0.0,0.0,29.8803844451904,0.0,0.393802672624588,0.0,22.0494575500488,0.0,6.63197565078735,0.381648242473602,64.9000015258789,0.715386986732483,6.98857831954956,0.877205312252045
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,97.0651168823242,0.0,0.238225370645523,-0.0544596798717976,9.0,0.0,0.0,0.0,0.0,3.92000007629395,0.0,0.70710676908493,-0.313291847705841,2.0,0.125,0.0,0.0,47.9086036682129,0.0,0.0,4.0,81.4804611206055,0.0,0.0,0.0,40.4599990844727,0.0,0.0,0.0
InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,0.136952355504036,35.6655807495117,0.158318534493446,0.480923444032669,-0.236131325364113,19.7530860900879,7.0,4.0,1.0,2.0,9.27392292022705,1.0,1.43883216381073,0.124416038393974,4.646399974823,0.0,1.0,0.0,52.4374351501465,0.0,0.441638320684433,5.0,48.5167007446289,0.142857149243355,6.07259321212769,0.274971663951874,143.539993286133,0.521347045898438,16.6691360473633,1.06365919113159
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InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,0.0795777291059494,20.5378284454346,0.0529007539153099,0.509424567222595,-0.263898819684982,12.4567470550537,0.0,2.0,3.0,2.0,5.55765581130981,1.0,1.10649311542511,0.205719798803329,3.25,0.0,1.0,2.0,23.1751518249512,0.0,0.284517794847488,2.0,17.0448513031006,0.16666667163372,0.825481832027435,0.352559179067612,107.150001525879,0.385379761457443,5.47991371154785,1.33748066425323
InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,0.0,34.7812728881836,0.0,1.06188428401947,-0.586754024028778,25.2622222900391,4.0,0.0,2.0,0.0,11.0394811630249,1.0,2.7260901927948,0.22231836616993,6.49108362197876,0.117851130664349,0.0,0.0,63.2976188659668,2.0,1.00134527683258,4.0,67.9626083374023,0.0,8.32371044158936,0.0,,0.0,15.4479932785034,0.0
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InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,12.7127532958984,0.0,0.025400809943676,-0.0081307040527463,5.0,2.0,0.0,0.0,0.0,2.25,0.0,0.40824830532074,-0.000162440846906975,4.0,0.0,0.0,0.0,3.95173740386963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0
InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,0.159856364130974,23.5311241149902,0.137766435742378,0.354995012283325,-0.179683208465576,10.5155553817749,0.0,2.0,4.0,2.0,4.24489784240723,0.0,1.12200844287872,0.132507562637329,2.34319519996643,0.0,1.0,0.0,21.5993919372559,1.0,0.25,1.0,20.5513858795166,0.0,2.52506470680237,0.321975260972977,,0.435857951641083,5.69378614425659,0.200000002980232
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.0277777779847383,10.1344566345215,0.027377737686038,0.170042678713799,-0.089079923927784,7.11111116409302,6.0,4.0,0.0,2.0,3.23966932296753,0.0,0.402368932962418,0.0456021428108215,1.70414197444916,0.0,0.0,0.0,11.5500202178955,0.0,0.117851130664349,0.0,5.66446256637573,0.0,1.0,0.0833333358168602,35.25,0.142258897423744,4.29827976226807,0.0
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%2C1-6H2,0.0111803403124213,27.8067417144775,0.0149999996647239,0.991718888282776,-0.926437079906464,19.0476188659668,0.0,0.0,0.0,3.0,9.90397834777832,3.0,1.0,-1.50678479671478,5.0,0.0,0.0,0.0,40.4749946594238,0.0,0.25,6.0,44.124927520752,0.75,1.5,0.0680413842201233,169.770004272461,0.117851130664349,5.66964483261108,3.57165241241455
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InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.0,17.4944458007812,0.0,0.0618683211505413,-0.0366798937320709,16.0,0.0,0.0,10.0,0.0,13.0666666030884,1.0,0.288675129413605,-0.0256960652768612,13.0,0.0,0.0,1.0,14.9965543746948,0.0,0.0,11.0,12.6644620895386,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,19.4255065917969,0.0,0.0995760634541512,-0.0248940158635378,4.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0248940158635378,4.0,0.0,0.0,0.0,8.71275329589844,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,0.0352668538689613,21.8723449707031,0.113163016736507,0.534853518009186,-0.163181290030479,14.4099721908569,2.0,0.0,1.0,0.0,5.17479181289673,0.0,1.69714093208313,-0.401315569877625,2.28435444831848,0.0,0.0,0.0,39.9813804626465,2.0,0.738833427429199,0.0,39.9677352905273,0.0,16.5081443786621,0.0925925895571709,,0.35532808303833,3.63971734046936,0.0
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InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.114389039576054,16.4399528503418,0.155846387147903,0.212104231119156,-0.165794491767883,10.1730108261108,7.0,5.0,0.0,2.0,3.78559994697571,1.0,1.00306725502014,-0.0541943870484829,1.55555558204651,0.0,0.0,0.0,26.9942226409912,0.0,0.393802672624588,0.0,19.5232849121094,0.0,5.29611921310425,0.39694020152092,52.0099983215332,0.666987478733063,9.65257549285889,0.63245552778244
InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,0.0526229776442051,22.8544330596924,0.0420931950211525,0.400459736585617,-0.269580870866776,17.3553714752197,8.0,8.0,0.0,3.0,9.20918369293213,2.0,1.14982986450195,0.0527611821889877,5.9504132270813,0.0,0.0,0.0,29.1874694824219,0.0,0.0833333358168602,3.0,25.8277587890625,0.333333343267441,0.793700516223907,0.185395404696465,,0.176776692271233,11.0710687637329,0.63245552778244
InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,0.0481125228106976,46.8510131835938,0.133165210485458,0.103662103414536,-0.0264039076864719,12.4567470550537,10.0,6.0,0.0,6.0,5.10416650772095,0.0,1.32092034816742,-0.0354336723685265,2.83111119270325,0.0,0.0,0.0,43.5173721313477,0.0,0.248005643486977,0.0,51.0394058227539,0.0,5.8963303565979,0.136082768440247,0.0,0.350732952356339,14.9440269470215,0.0
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InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,0.0555555559694767,31.0361614227295,0.0706150457262993,0.454747587442398,-0.245654344558716,17.3553714752197,10.0,8.0,0.0,4.0,7.51300716400146,0.0,2.08073353767395,0.163060948252678,4.73338222503662,0.20412415266037,0.0,0.0,38.7770576477051,0.0,0.576132595539093,0.0,28.2801055908203,0.0,2.45254445075989,0.16666667163372,35.5299987792969,0.23848395049572,14.4015293121338,0.0
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0248451996594667,11.8544330596924,0.0124225998297334,0.230345711112022,-0.109142914414406,8.10000038146973,2.0,4.0,0.0,1.0,4.0,0.0,0.402368932962418,0.0307378731667995,2.28571438789368,0.0,0.0,0.0,12.8823909759521,0.0,0.117851130664349,0.0,8.49511051177979,0.0,1.0,0.102062076330185,68.0100021362305,0.0589255653321743,4.29827976226807,0.0
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InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,0.0902777761220932,61.8479270935059,0.179156795144081,0.790047883987427,-0.361113160848618,28.0193901062012,16.0,8.0,0.0,6.0,10.2849998474121,0.0,5.5665111541748,0.112716481089592,6.02770090103149,0.866025388240814,0.0,1.0,86.2154388427734,0.0,1.54825413227081,0.0,97.7815780639648,0.0,13.0609722137451,0.25,229.710006713867,0.534966230392456,25.0386791229248,0.0
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InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0277777779847383,10.5489377975464,0.0237628296017647,0.205934926867485,-0.100861392915249,7.11111116409302,6.0,4.0,0.0,2.0,3.23966932296753,,0.492799282073975,-0.00613918621093035,2.0,0.0,,,10.3283681869507,0.0,0.0,0.0,4.66418409347534,0.0,0.333333343267441,0.0833333358168602,29.4599990844727,0.142258897423744,5.65685415267944,0.0
InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,0.0598527938127518,29.6216793060303,0.0614234358072281,0.283767193555832,-0.234181568026543,16.3718814849854,10.0,9.0,0.0,3.0,7.31985712051392,0.0,1.50997591018677,-0.0358856171369553,3.81440448760986,0.0833333358168602,0.0,0.0,38.0622100830078,0.0,0.380039840936661,0.0,38.7749366760254,0.0,1.75078201293945,0.185395404696465,53.310001373291,0.176031038165092,13.2383785247803,0.0
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,12.7127532958984,0.0,0.0280767232179642,-0.0164020527154207,5.0,0.0,0.0,0.0,0.0,2.25,0.0,0.40824830532074,-0.00710728205740452,4.0,0.0,0.0,0.0,5.90347480773926,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,12.4944448471069,0.0,0.0583857148885727,-0.0322742648422718,11.0,0.0,0.0,4.0,0.0,8.10000038146973,1.0,0.20412415266037,-0.0211941730231047,6.40000009536743,0.0,0.0,1.0,11.3289251327515,0.0,0.0,6.0,10.3289251327515,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.0,9.32340717315674,0.0,0.371823161840439,-0.141223073005676,7.0,0.0,0.0,0.0,0.0,6.0,0.0,0.0,0.228310003876686,6.0,0.0,0.0,0.0,5.54893827438354,0.0,0.0,4.0,3.66418385505676,0.0,0.0,0.0,49.689998626709,0.0,0.0,0.0
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0277777779847383,12.9089260101318,0.0248451996594667,0.186470657587051,-0.090660572052002,9.09090900421143,6.0,4.0,0.0,2.0,4.13265323638916,,0.901047587394714,-0.00854060240089893,3.26530623435974,0.0,,,12.3286466598511,0.0,0.0,0.0,9.16246128082275,,0.965489387512207,0.0833333358168602,52.8199996948242,0.142258897423744,6.29469060897827,
InChI%3D1S%2FC6H12ClN3O3%2Fc1-4%2811%293-8-6%2812%2910%289-13%295%282%297%2Fh4-5%2C11H%2C3H2%2C1-2H3%2C%28H%2C8%2C12%29,0.0,24.1161251068115,0.0,0.34562623500824,-0.202249526977539,13.0,0.0,0.0,1.0,0.0,6.45333337783813,1.0,1.11336660385132,-0.127821713685989,5.33333349227905,0.0,0.0,2.0,22.8540382385254,2.0,0.232307806611061,1.0,25.4611034393311,0.0,0.965489387512207,0.0,85.4899978637695,0.0,1.5,1.41421353816986
InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,0.0277777779847383,14.9089260101318,0.0237628296017647,0.27417328953743,-0.143512085080147,11.0769233703613,6.0,4.0,0.0,2.0,5.671875,0.0,0.81649661064148,-0.00526176439598203,4.15224933624268,0.0,0.0,1.0,15.3286466598511,0.0,0.0,1.0,13.1624612808228,0.0,0.965489387512207,0.0833333358168602,41.8199996948242,0.117851130664349,6.74402570724487,0.0
InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,0.0767608880996704,38.2983703613281,0.2112747579813,0.429036676883698,-0.248921349644661,17.3553714752197,5.0,3.0,1.0,3.0,6.62993574142456,1.0,2.48182725906372,-0.082136370241642,3.85484838485718,0.16666667163372,0.0,0.0,52.3503837585449,2.0,0.854316294193268,3.0,52.4821090698242,0.0,4.39421653747559,0.136082768440247,83.0599975585938,0.311449229717255,11.9949750900269,0.0
InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.0,15.9089260101318,0.0,0.221651524305344,-0.105205483734608,14.0,0.0,0.0,9.0,0.0,11.0769233703613,0.0,0.40824830532074,-0.00447875773534179,13.0909090042114,0.0,0.0,0.0,11.8303689956665,0.0,0.0,10.0,10.8303689956665,0.0,0.0,0.0,63.3199996948242,0.0,2.20812511444092,0.0
InChI%3D1S%2FC14H15N3%2Fc1-17%282%2914-10-8-13%289-11-14%2916-15-12-6-4-3-5-7-12%2Fh3-11H%2C1-2H3,0.0598527938127518,18.079963684082,0.0391895808279514,0.148796811699867,-0.0540534742176533,13.4320983886719,12.0,9.0,0.0,3.0,6.80529308319092,1.0,0.90824830532074,-0.00840331241488457,4.30178308486938,0.0,0.0,2.0,22.6618518829346,0.0,0.16666667163372,0.0,16.1632976531982,0.0,0.793700516223907,0.185395404696465,27.9599990844727,0.179206877946854,9.12838077545166,0.365148365497589
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%29,0.0515597760677338,18.9523086547852,0.0492051392793655,0.577701210975647,-0.360834300518036,10.5155553817749,0.0,2.0,3.0,4.0,4.24489784240723,0.0,1.12200844287872,0.301262348890305,2.34319519996643,0.0,1.0,0.0,21.4234485626221,0.0,0.25,0.0,17.874942779541,0.0,2.52506470680237,0.321975260972977,118.110000610352,0.435857951641083,3.69772696495056,0.365148365497589
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0277777779847383,8.7199764251709,0.0320750139653683,0.0339698940515518,-0.007046930026263,6.125,6.0,4.0,0.0,2.0,2.51999998092651,0.0,0.471404522657394,0.007046930026263,1.48760330677032,0.0,0.0,0.0,9.02472877502441,0.0,0.16666667163372,0.0,2.33237051963806,0.0,1.0,0.0833333358168602,52.0400009155273,0.16666667163372,4.29827976226807,0.0
InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,0.0641500279307365,27.9089260101318,0.0320750139653683,0.365134090185165,-0.21440914273262,22.2908096313477,10.0,10.0,4.0,2.0,10.518627166748,1.0,1.86007499694824,0.00131367926951498,5.51770114898682,0.0680413842201233,0.0,0.0,44.8266448974609,2.0,0.733593225479126,2.0,53.8232002258301,0.0,3.51675915718079,0.20412415266037,29.5400009155273,0.102062076330185,17.9223556518555,0.0
InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,0.0,12.6289024353027,0.0,0.157751485705376,-0.112928420305252,10.0,0.0,0.0,0.0,0.0,4.76033067703247,1.0,0.90824830532074,-0.0836131647229195,4.48000001907349,0.0,0.0,1.0,12.5744714736938,1.0,0.16666667163372,1.0,11.4906749725342,0.0,0.333333343267441,0.0,76.75,0.0,1.41421353816986,1.0
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0226804614067078,8.54893779754639,0.00925925932824612,0.315179973840714,-0.123790875077248,5.14285707473755,0.0,3.0,3.0,1.0,2.34375,0.0,0.20412415266037,0.13036136329174,1.1851851940155,0.0,0.0,0.0,5.10656118392944,0.0,0.0,0.0,2.66418385505676,0.0,0.0,0.102062076330185,30.2099990844727,0.102062076330185,2.82842707633972,0.0
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%29,0.0277777779847383,36.6944198608398,0.0320644564926624,0.423909604549408,-0.160487040877342,17.0526313781738,5.0,4.0,2.0,2.0,9.03125,1.0,1.10649311542511,0.148728415369987,5.87755107879639,0.0,0.0,0.0,32.1542167663574,1.0,0.319035589694977,5.0,31.9696884155273,0.0,2.10257887840271,0.0833333358168602,66.5599975585938,0.107038088142872,10.9631490707397,0.0
InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,0.0360843911767006,10.7744693756104,0.122984565794468,0.124263778328896,-0.0354303121566772,8.10000038146973,2.0,0.0,2.0,0.0,2.55999994277954,0.0,1.78445708751678,0.0151210743933916,2.28571438789368,0.25,0.0,0.0,11.6641836166382,0.0,0.0,2.0,10.3283681869507,0.0,0.5,0.0589255653321743,17.0699996948242,0.235702261328697,4.1601676940918,0.0
InChI%3D1S%2FC19H18N2O7S2%2Fc1-10-6-12%283%2916%287-11%2810%292%2920-21-18-15-5-4-14%2829%2823%2C24%2925%298-13%2815%299-17%2819%2818%2922%2930%2826%2C27%2928%2Fh4-9%2C22H%2C1-3H3%2C%28H%2C23%2C24%2C25%29%28H%2C26%2C27%2C28%29,0.0629317909479141,48.3967666625977,0.171208724379539,0.543857991695404,-0.212716683745384,24.638671875,11.0,6.0,0.0,8.0,9.09440040588379,0.0,4.49929523468018,-0.113961592316628,5.50676393508911,0.577350258827209,0.0,2.0,69.1001434326172,0.0,1.34128963947296,0.0,66.1468048095703,0.0,12.5511426925659,0.168957859277725,170.449996948242,0.491633713245392,17.4492378234863,0.0
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%29,0.54183828830719,68.374397277832,1.89923989772797,0.657990097999573,-0.121664300560951,15.3900003433228,2.0,0.0,1.0,0.0,4.01388883590698,0.0,3.01980042457581,-0.171507894992828,1.36979782581329,0.291666656732559,0.0,0.0,145.584228515625,2.0,2.50982856750488,0.0,129.548065185547,0.0,7.18623638153076,0.588782012462616,74.5999984741211,2.0444324016571,0.0,0.0
InChI%3D1S%2FC7H15N3O2%2Fc1-2-3-4-5-6-10%289-12%297%288%2911%2Fh2-6H2%2C1H3%2C%28H2%2C8%2C11%29,0.0,14.6289024353027,0.0,0.157817542552948,-0.112798593938351,12.0,0.0,0.0,4.0,0.0,7.63888883590698,1.0,0.5,-0.0830141082406044,6.25,0.0,0.0,1.0,14.4082860946655,0.0,0.16666667163372,5.0,12.4906749725342,0.0,0.0,0.0,76.75,0.0,1.34123075008392,1.0
InChI%3D1S%2FC7H14N4O4%2Fc1-11%2810-15%297%2814%299-4-2-3-5%288%296%2812%2913%2Fh5H%2C2-4%2C8H2%2C1H3%2C%28H%2C9%2C14%29%28H%2C12%2C13%29,0.0,19.5378284454346,0.0,0.45179757475853,-0.260185122489929,15.0,0.0,0.0,3.0,0.0,8.18685150146484,1.0,1.04044008255005,-0.0804552808403969,6.97577857971191,0.0,0.0,2.0,21.6776790618896,1.0,0.402368932962418,3.0,14.9889516830444,0.0,0.965489387512207,0.0,128.580001831055,0.0,3.63971734046936,1.41421353816986
InChI%3D1S%2FC12H14N2O%2Fc1-9-8-12%282%2C3%2914%2813-15%2911-7-5-4-6-10%289%2911%2Fh4-8H%2C1-3H3,0.0439152084290981,16.4944458007812,0.100574560463428,0.0753476917743683,-0.0392419509589672,11.484375,6.0,4.0,0.0,2.0,4.10763883590698,0.0,1.67619574069977,0.00809386279433966,1.96875,0.20412415266037,0.0,1.0,27.9936656951904,0.0,0.484410911798477,0.0,25.4913864135742,0.0,2.38110160827637,0.122617043554783,,0.297409504652023,7.18623638153076,1.0
InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0518340393900871,11.3599882125854,0.0737416818737984,0.0153828430920839,-0.00503009604290128,7.63888883590698,8.0,7.0,0.0,1.0,3.1640625,0.0,0.622008442878723,-0.000175877154106274,1.60000002384186,0.0,0.0,0.0,14.3323707580566,0.0,0.0833333358168602,0.0,8.33237075805664,0.0,1.65096366405487,0.151374712586403,26.0200004577637,0.282117545604706,10.6178750991821,0.0
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,0.104837149381638,20.4033718109131,0.120751820504665,0.384926021099091,-0.209177553653717,12.055401802063,7.0,2.0,0.0,2.0,4.93827152252197,0.0,1.10549890995026,0.150061786174774,2.29072308540344,0.0,1.0,1.0,28.2619762420654,0.0,0.358304977416992,0.0,24.3769435882568,0.200000002980232,2.52506470680237,0.411054402589798,76.2600021362305,0.671273171901703,10.1808624267578,0.577350258827209
InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,0.399425983428955,61.3344345092773,0.893241763114929,0.461381554603577,-0.227630451321602,35.3107643127441,7.0,4.0,12.0,2.0,15.4799995422363,1.0,3.69371318817139,0.133353546261787,7.84765625,0.235702261328697,0.0,0.0,85.8773727416992,5.0,1.10567438602448,15.0,87.629867553711,0.0,9.73582553863525,0.47696790099144,29.5400009155273,1.06582605838776,38.9654388427734,0.0
InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,0.0,24.5012474060059,0.0,0.748675048351288,-0.212614670395851,18.0,0.0,0.0,4.0,0.0,8.99173545837402,1.0,1.25867366790771,-0.0366232059895992,5.68047332763672,0.0,0.0,2.0,34.495361328125,4.0,0.510085582733154,1.0,30.858377456665,0.0,4.83240985870361,0.0,163.25,0.0,3.96671056747437,1.41421353816986
InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,0.0548540242016315,27.8723449707031,0.0733043998479843,0.837394177913666,-0.519023835659027,20.3136005401611,4.0,2.0,4.0,4.0,12.3688888549805,0.0,0.666666686534882,0.398305952548981,7.42439746856689,0.0,0.0,0.0,32.8735809326172,0.0,0.16666667163372,11.0,30.9851036071777,0.0,3.30192732810974,0.222222223877907,46.1500015258789,0.312285453081131,11.9529457092285,0.0
InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.0500000007450581,8.49444484710693,0.020412415266037,0.0585289783775806,-0.0315862894058228,5.14285707473755,0.0,0.0,2.0,0.0,2.34375,1.0,0.20412415266037,-0.0246056914329529,1.1851851940155,0.0,0.0,1.0,4.99655437469482,0.0,0.0,4.0,2.66418385505676,0.0,0.0,0.102062076330185,32.6699981689453,0.102062076330185,0.0,1.0
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H2,0.0456435456871986,10.2689142227173,0.020412415266037,0.135464951395988,-0.0385059863328934,6.125,0.0,0.0,2.0,0.0,3.11111116409302,1.0,0.20412415266037,0.0417371280491352,1.79999995231628,0.0,0.0,1.0,8.9372091293335,0.0,0.0,4.0,3.83036923408508,0.0,0.0,0.102062076330185,41.9000015258789,0.0721687823534012,0.0,1.0
InChI%3D1S%2FC12H24N2O%2Fc15-13-14-11-9-7-5-3-1-2-4-6-8-10-12-14%2Fh1-12H2,0.0,16.4944458007812,0.0,0.0583857148885727,-0.0322742648422718,13.0666666030884,0.0,0.0,10.0,0.0,9.2421875,1.0,0.20412415266037,-0.0211942940950394,6.97577857971191,0.0,0.0,1.0,18.3289241790771,0.0,0.0,12.0,18.3289241790771,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
InChI%3D1S%2FC13H12F2N6O%2Fc14-10-1-2-11%2812%2815%293-10%2913%2822%2C4-20-8-16-6-18-20%295-21-9-17-7-19-21%2Fh1-3%2C6-9%2C22H%2C4-5H2,0.103113204240799,27.9384860992432,0.069741427898407,0.549318730831146,-0.271008849143982,16.84375,5.0,3.0,0.0,3.0,7.2664361000061,2.0,1.85306262969971,-0.020808283239603,4.11033010482788,0.144337564706802,0.0,0.0,36.0095252990723,0.0,0.308925569057465,6.0,43.3934097290039,0.25,1.65096366405487,0.272165536880493,81.6500015258789,0.272165536880493,8.40223407745361,2.87443280220032
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%29,0.0348563715815544,18.5378284454346,0.0299908090382814,0.42872342467308,-0.199100345373154,12.0714282989502,0.0,2.0,3.0,2.0,5.77777767181396,0.0,1.11237239837646,0.24694661796093,4.3878116607666,0.0,1.0,1.0,18.344783782959,0.0,0.16666667163372,0.0,15.0448522567749,0.0,0.825481832027435,0.151374712586403,127.430000305176,0.243120849132538,4.14186000823975,0.365148365497589
InChI%3D1S%2FC13H17N3O2%2Fc1-10-8-15%2814-18%299-11%282%2916%2810%2913%2817%2912-6-4-3-5-7-12%2Fh3-7%2C10-11H%2C8-9H2%2C1-2H3,0.0654083490371704,20.6289024353027,0.114277958869934,0.26007816195488,-0.158165335655212,14.4099721908569,5.0,5.0,2.0,1.0,6.43787002563477,2.0,1.145756483078,0.0449223928153515,3.32179927825928,0.0,0.0,1.0,31.3496513366699,2.0,0.317509919404984,2.0,29.8476505279541,0.333333343267441,2.94168281555176,0.157617628574371,52.9799995422363,0.241395398974419,9.5262804031372,1.0
InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,0.0434052012860775,28.0322742462158,0.0508345440030098,0.732638657093048,-0.532015383243561,18.3402652740479,0.0,2.0,3.0,5.0,8.203125,0.0,2.05807828903198,-0.145696371793747,5.55149745941162,0.0,1.0,2.0,35.4770164489746,0.0,0.25,0.0,38.2806015014648,0.0,6.34884834289551,0.20412415266037,162.809997558594,0.407100260257721,4.26370668411255,0.817190229892731
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.0481125228106976,32.1454849243164,0.106388509273529,0.0893483683466911,-0.0188184101134539,12.4567470550537,10.0,6.0,0.0,6.0,5.10416650772095,0.0,1.27614235877991,0.0187403708696365,2.83111119270325,0.0,0.0,0.0,37.3562355041504,0.0,0.416666656732559,0.0,24.1393203735352,0.0,5.26933193206787,0.136082768440247,52.0400009155273,0.350732952356339,15.0080585479736,0.0
InChI%3D1S%2FC7H7NO2%2Fc1-6-2-4-7%285-3-6%298%289%2910%2Fh2-5H%2C1H3,0.0277777779847383,11.9089260101318,0.0402003787457943,0.0585465095937252,-0.000107118183223065,8.10000038146973,5.0,4.0,0.0,2.0,3.40828394889832,0.0,0.788675129413605,-0.0142387691885233,2.28571438789368,0.0,1.0,0.0,12.660737991333,0.0,0.16666667163372,0.0,7.49455308914185,0.0,0.333333343267441,0.0833333358168602,34.1399993896484,0.131445854902267,5.65685415267944,0.0
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%2918,4.06130933761597,114.553039550781,13.5892601013184,0.602841317653656,0.102716021239758,14.3520708084106,0.0,0.0,2.0,0.0,2.33333325386047,0.0,5.0,-0.694082379341125,0.478709995746613,0.75,0.0,0.0,318.319915771484,0.0,6.40625,0.0,321.417358398438,0.0,0.0,3.5625,0.0,11.3125,0.0,0.0
InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,0.0414556711912155,20.0433826446533,0.0965318158268929,0.489242106676102,-0.169310256838799,13.4320983886719,4.0,2.0,0.0,3.0,5.32544374465942,1.0,1.3893735408783,-0.407505929470062,2.55999994277954,0.0,0.0,0.0,32.9862174987793,1.0,0.416814535856247,2.0,31.4238185882568,0.0,6.63197565078735,0.113402299582958,70.5,0.314383894205093,9.57081317901611,0.5
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%29,0.111281804740429,24.89111328125,0.119003258645535,0.369802713394165,-0.196324601769447,11.484375,0.0,3.0,4.0,4.0,4.88842964172363,0.0,1.03745746612549,0.155019819736481,2.57142853736877,0.0,1.0,0.0,26.0728435516357,0.0,0.25,0.0,22.8837566375732,0.0,2.52506470680237,0.287457466125488,138.139999389648,0.499262422323227,5.69378614425659,0.338061690330505
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,8.54893779754639,0.0,0.272876739501953,-0.183973640203476,7.0,1.0,0.0,0.0,0.0,4.16666650772095,0.0,0.288675129413605,-0.0217447988688946,3.83999991416931,0.0,0.0,0.0,5.99627590179443,0.0,0.0,1.0,3.33209204673767,0.0,0.0,0.0,26.2999992370605,0.0,1.41421353816986,0.0
InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.0,23.7854957580566,0.0,0.194723755121231,-0.0948336124420166,8.0,0.0,0.0,0.0,0.0,5.14285707473755,1.0,0.288675129413605,0.141528129577637,5.0,0.0,0.0,0.0,10.8845453262329,0.0,0.0,4.0,12.8069496154785,0.0,0.0,0.0,3.24000000953674,0.0,0.0,0.0
InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.0,12.0433835983276,0.0,0.250739067792892,-0.0786714255809784,9.0,0.0,0.0,0.0,0.0,6.125,1.0,0.20412415266037,0.0912355184555054,4.5,0.0,0.0,1.0,10.1034860610962,0.0,0.0,4.0,9.43529987335205,0.0,0.0,0.0,73.129997253418,0.0,0.0,1.0
InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,0.0,61.9770240783691,0.0,1.58742237091064,-0.684777438640594,50.0,0.0,0.0,20.0,0.0,27.5625,0.0,4.36735963821411,0.176066890358925,24.1229667663574,0.0,0.0,0.0,78.1247863769531,10.0,0.733301997184753,14.0,91.8885192871094,0.0,18.2536315917969,0.0,288.510009765625,0.0,35.7020988464355,0.0
InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.0,14.0433835983276,0.0,0.254033863544464,-0.064105212688446,11.0,1.0,0.0,1.0,0.0,6.69421482086182,1.0,0.492799282073975,0.0156038934364915,5.28925609588623,0.0,0.0,1.0,13.9889516830444,1.0,0.0,3.0,12.4355783462524,0.0,0.0,0.0,73.129997253418,0.0,2.14913988113403,1.0
InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,0.327493518590927,26.3234062194824,0.699958086013794,0.390694141387939,-0.18057207763195,17.4156379699707,2.0,0.0,9.0,0.0,6.02055168151855,0.0,2.71815133094788,0.00770367262884974,2.64412069320679,0.235702261328697,0.0,0.0,50.3246421813965,4.0,1.08504247665405,8.0,41.9925537109375,0.0,5.91708946228027,0.428855359554291,43.3699989318848,0.957115232944489,20.5622844696045,0.0
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,0.0520833320915699,50.3999519348145,0.152568072080612,0.523164927959442,-0.147959813475609,13.0050001144409,0.0,4.0,12.0,8.0,4.83555555343628,0.0,1.60947573184967,-0.067031167447567,2.40000009536743,0.0,0.0,0.0,65.4706115722656,0.0,0.5,0.0,42.8632583618164,0.0,9.51926708221436,0.16666667163372,18.4599990844727,0.536491930484772,12.8930206298828,0.0
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%2C17H2,0.0614449754357338,107.425109863281,0.17352993786335,0.302769124507904,-0.0717527121305466,13.9591836929321,10.0,5.0,0.0,7.0,5.080078125,0.0,1.54314255714417,-0.0514332093298435,2.08601188659668,0.0,0.0,0.0,76.1769180297852,0.0,0.656827688217163,0.0,118.756385803223,0.0,17.2629127502441,0.16573129594326,60.1599998474121,0.453905135393143,14.0497217178345,0.0
InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0166666675359011,15.6221981048584,0.0298142395913601,0.217491880059242,-0.164597168564796,6.125,1.0,2.0,0.0,2.0,2.51999998092651,0.0,0.577350258827209,-0.108617559075356,1.79999995231628,0.0,0.0,0.0,11.336124420166,0.0,0.0,0.0,7.77965068817139,0.0,0.5,0.0833333358168602,84.8099975585938,0.16666667163372,2.14913988113403,0.0
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%29,0.0261891391128302,34.2140007019043,0.0653670728206635,0.822011291980743,-0.318532943725586,18.0499992370605,0.0,0.0,4.0,0.0,8.44444465637207,1.0,1.32572078704834,0.164539396762848,4.4963264465332,0.0,0.0,2.0,43.9893760681152,5.0,0.499979764223099,3.0,42.746940612793,0.0,7.27411651611328,0.0453609228134155,155.410003662109,0.200232788920403,4.38449954986572,1.41421353816986
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,7.77446889877319,0.0,0.139346495270729,-0.0563381053507328,7.0,4.0,0.0,0.0,0.0,6.0,0.0,0.0,-0.0030517578125,6.0,0.0,0.0,0.0,4.33209180831909,0.0,0.0,0.0,3.33209204673767,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0
InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.0,8.85443305969238,0.0,0.147364437580109,-0.0776967480778694,7.0,0.0,0.0,0.0,0.0,4.16666650772095,1.0,0.20412415266037,-0.0777772441506386,2.66666674613953,0.0,0.0,1.0,7.35654258728027,0.0,0.0,1.0,4.0517430305481,0.0,0.0,0.0,56.4599990844727,0.0,0.0,1.0
InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.0,7.49444532394409,0.0,0.061939962208271,-0.0365616530179977,6.0,0.0,0.0,0.0,0.0,3.20000004768372,1.0,0.288675129413605,-0.0252580642700195,3.0,0.0,0.0,1.0,4.8303689956665,0.0,0.0,1.0,1.33209192752838,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,0.363080412149429,35.7489128112793,0.332137167453766,0.428459763526917,-0.172083809971809,14.4099721908569,5.0,4.0,2.0,2.0,4.83555555343628,0.0,2.87827062606812,0.15294186770916,3.32179927825928,0.40824830532074,0.0,0.0,31.4449653625488,1.0,0.873700141906738,1.0,28.8032245635986,0.0,1.77103018760681,0.534517824649811,46.5299987792969,0.611966192722321,8.66465663909912,0.0
InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,0.110759600996971,15.1344566345215,0.144879311323166,0.133056908845901,-0.0528492480516434,9.2421875,10.0,7.0,0.0,1.0,3.53875231742859,0.0,0.894173979759216,-0.0224783755838871,1.546875,0.0,0.0,0.0,22.660737991333,0.0,0.191638320684433,0.0,16.3838348388672,0.0,5.14592981338501,0.37359693646431,39.1599998474121,0.648104131221771,14.2854290008545,0.0
InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.0,8.26891422271729,0.0,0.0815666615962982,-0.0678412094712257,6.0,0.0,0.0,0.0,0.0,2.22222232818604,1.0,0.666666686534882,-0.0542560070753098,3.0,0.0,1.0,0.0,5.32836771011353,0.0,0.333333343267441,0.0,0.0,1.0,0.0,0.0,37.3800010681152,0.0,0.0,0.0
InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,0.0277777779847383,37.9383811950684,0.0252291187644005,0.528229415416718,-0.349520891904831,19.0476188659668,5.0,4.0,1.0,2.0,9.20918369293213,0.0,2.29183745384216,0.0938657894730568,7.70511293411255,0.288675129413605,0.0,0.0,37.040454864502,1.0,0.433012694120407,3.0,35.0936393737793,0.0,0.793700516223907,0.0833333358168602,63.9700012207031,0.100592233240604,7.09485530853271,0.0
InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,0.0569202154874802,21.4944458007812,0.0284601077437401,0.346744775772095,-0.188120171427727,16.3718814849854,9.0,9.0,0.0,2.0,7.85204076766968,1.0,1.3896895647049,0.245501697063446,4.4963264465332,0.117851130664349,0.0,0.0,31.6017646789551,0.0,0.488641947507858,2.0,30.6572933197021,0.0,0.5,0.20412415266037,,0.102062076330185,8.09352588653564,0.16666667163372
InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.0,15.4033708572388,0.0,0.348159313201904,-0.188544556498528,12.0,1.0,0.0,0.0,0.0,6.50887584686279,1.0,0.810617208480835,-0.0458924546837807,5.32544374465942,0.0,0.0,2.0,16.4600296020508,0.0,0.117851130664349,2.0,14.1548585891724,0.0,0.333333343267441,0.0,82.3300018310547,0.0,1.89148318767548,1.41421353816986
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%2B1,0.0887164399027824,20.4033718109131,0.0786565616726875,0.340355277061462,-0.151437699794769,13.4320983886719,5.0,5.0,2.0,1.0,6.25,1.0,1.15082406997681,-0.00092504604253918,3.72889423370361,0.0,0.0,0.0,24.4324111938477,2.0,0.164266422390938,2.0,22.5710258483887,0.0,2.24957680702209,0.334369868040085,,0.334931492805481,8.36483192443848,1.0
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,19.4255065917969,0.0,0.0173531658947468,-0.0043382914736867,4.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0043382914736867,4.0,0.0,0.0,0.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,0.143186122179031,64.6222991943359,0.163336232304573,0.628030180931091,-0.370806515216827,38.2360649108887,25.0,17.0,0.0,7.0,17.4798278808594,1.0,4.70675182342529,0.0136310057714581,10.5217390060425,0.577350258827209,0.0,0.0,88.9937286376953,0.0,1.19935870170593,4.0,88.6613540649414,0.100000001490116,8.14331722259521,0.435395419597626,131.75,0.452560126781464,45.8561210632324,0.0
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%29,0.0907095670700073,61.8479270935059,0.17900425195694,0.804372847080231,-0.334137707948685,28.0193901062012,16.0,9.0,0.0,5.0,10.2849998474121,0.0,5.54823064804077,-0.154966369271278,6.02770090103149,0.866025388240814,0.0,1.0,87.10205078125,0.0,1.5820347070694,0.0,89.3111724853516,0.0,12.8613319396973,0.252291202545166,229.710006713867,0.527537286281586,25.0843715667725,0.0
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0433229357004166,37.3448333740234,0.0699819251894951,0.477108985185623,-0.397071927785873,12.0714282989502,0.0,0.0,1.0,0.0,5.77777767181396,1.0,0.946923434734344,-0.114247798919678,3.27272725105286,0.144337564706802,0.0,0.0,31.7766342163086,0.0,0.27629292011261,7.0,33.3348693847656,0.0,0.0,0.0721687823534012,51.3800010681152,0.174230858683586,0.0,0.5
InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.0580769516527653,13.5489377975464,0.0647992268204689,0.304060280323029,-0.235097572207451,8.59171581268311,6.0,3.0,1.0,3.0,3.80622839927673,0.0,0.537457466125488,0.0111519182100892,1.85950410366058,0.0,0.0,0.0,15.3283681869507,0.0,0.0833333358168602,2.0,10.9962759017944,0.0,1.65096366405487,0.234708055853844,18.4599990844727,0.310301214456558,8.83114051818848,0.0
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%2C3-6H2,0.11298480629921,24.3122978210449,0.107274606823921,0.587405264377594,-0.312102168798447,15.3900003433228,3.0,2.0,0.0,2.0,7.13580226898193,2.0,1.22990751266479,0.308429807424545,3.98615908622742,0.0,1.0,1.0,30.2268962860107,0.0,0.359116762876511,4.0,24.373498916626,0.655185341835022,0.825481832027435,0.383682519197464,115.099998474121,0.523541152477264,6.41287565231323,1.21644043922424
InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0277777779847383,8.35998821258545,0.0438152849674225,0.0158196594566107,-0.00656501203775406,6.125,5.0,4.0,0.0,2.0,2.51999998092651,0.0,0.471404522657394,-0.00265463534742594,1.48760330677032,0.0,0.0,0.0,8.49855613708496,0.0,0.16666667163372,0.0,2.16618514060974,0.0,1.0,0.0833333358168602,26.0200004577637,0.16666667163372,4.29827976226807,0.0
InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.0816496610641479,10.2689142227173,0.0349240861833096,0.146878257393837,-0.0410769283771515,6.125,0.0,0.0,2.0,0.0,2.51999998092651,1.0,0.492799282073975,-0.0157069284468889,1.48760330677032,0.0,0.0,1.0,7.88211250305176,1.0,0.0,3.0,4.21764993667603,0.0,0.0,0.201184466481209,52.9000015258789,0.16666667163372,2.38110160827637,1.0
InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.0,15.8178520202637,0.0,0.335940986871719,-0.0735858529806137,12.0,0.0,0.0,2.0,0.0,6.50887584686279,1.0,0.901047587394714,0.0700886100530624,6.25,0.0,0.0,1.0,15.5424184799194,2.0,0.0,3.0,15.3211364746094,0.0,0.25,0.0,93.3600006103516,0.0,3.18138217926025,1.0
InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,0.153896108269691,18.1344566345215,0.218667790293694,0.134301453828812,-0.0770390778779984,12.055401802063,8.0,7.0,1.0,5.0,4.93827152252197,0.0,1.21787130832672,0.00584734976291656,2.419753074646,0.0,0.0,1.0,25.6644630432129,0.0,0.191638320684433,1.0,21.9965553283691,0.0,5.9316611289978,0.37359693646431,32.5900001525879,0.628175258636475,17.9952964782715,0.0
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%2C1H3,0.0598527938127518,26.0978755950928,0.050458237528801,0.550307333469391,-0.373200178146362,19.3263893127441,9.0,9.0,2.0,3.0,10.7799997329712,0.0,0.947694182395935,-0.0427294597029686,6.42804956436157,0.0,0.0,0.0,35.317195892334,0.0,0.248005643486977,4.0,34.645565032959,0.0,4.32963848114014,0.185395404696465,52.5999984741211,0.168393835425377,16.7202339172363,0.0
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0320750139653683,8.0,0.0226804614067078,0.00121357454918325,-0.000279268540907651,6.125,5.0,5.0,1.0,1.0,3.11111116409302,,0.20412415266037,-4.63812102680095e-05,1.79999995231628,0.0,,,7.0,0.0,0.0,1.0,3.0,0.0,0.0,0.102062076330185,0.0,0.0721687823534012,3.96540641784668,0.0
InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,0.0277777779847383,10.1344566345215,0.0402003787457943,0.0377203896641731,0.0033563687466085,7.11111116409302,5.0,4.0,0.0,2.0,3.23966932296753,0.0,0.402368932962418,-0.00345851643942297,1.70414197444916,0.0,0.0,1.0,11.1627397537231,0.0,0.117851130664349,0.0,6.16246128082275,0.0,1.0,0.0833333358168602,29.4300003051758,0.142258897423744,4.29827976226807,0.0
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,4.0,0.0,0.0,0.0,4.0,2.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0,4.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,0.368305385112762,27.3234062194824,0.773914039134979,0.396180242300034,-0.198549151420593,18.3673477172852,2.0,0.0,8.0,0.0,6.55785131454468,0.0,2.56876659393311,-0.00518210418522358,2.74934911727905,0.190450415015221,0.0,0.0,53.6567344665527,4.0,1.04595506191254,8.0,49.3246421813965,0.0,6.9050555229187,0.438638031482697,43.3699989318848,1.03485023975372,22.7578048706055,0.0
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.0555555559694767,23.8472099304199,0.0702150091528893,0.158145248889923,-0.0615888610482216,11.484375,12.0,8.0,0.0,4.0,5.36507940292358,0.0,0.98559856414795,-0.0063239554874599,3.5,0.0,0.0,0.0,23.5642127990723,0.0,0.0,0.0,14.7821063995361,0.0,1.53261888027191,0.16666667163372,35.25,0.284517794847488,12.3619976043701,0.0
InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,26.9316387176514,0.0,0.40569195151329,-0.160426452755928,7.0,0.0,0.0,0.0,0.0,1.85185182094574,0.0,1.65470051765442,0.126409858465195,2.66666674613953,0.288675129413605,0.0,0.0,28.0140857696533,1.0,0.866025388240814,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,0.153896108269691,25.640588760376,0.219937637448311,0.499009341001511,-0.211519926786423,14.9173555374146,8.0,7.0,1.0,5.0,5.65289258956909,0.0,2.37977266311646,0.215412691235542,3.12244892120361,0.288675129413605,0.0,0.0,37.5196762084961,0.0,0.80401074886322,1.0,26.7419090270996,0.0,5.9316611289978,0.37359693646431,29.1000003814697,0.628175258636475,17.9952964782715,0.0
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,5.90892601013184,0.0,0.087612047791481,-0.00135040213353932,4.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.577350258827209,0.0,,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,34.1399993896484,0.0,0.0,0.0
InChI%3D1S%2FC20H16O8%2Fc1-23-10-7-11-13%288-4-5-26-20%288%2927-11%2918-15%2810%2916%2822%2914-9%2821%296-12%2824-2%2917%2825-3%2919%2814%2928-18%2Fh4-8%2C20-21H%2C1-3H3,0.160224080085754,34.1957511901855,0.251238137483597,1.06453263759613,-0.493002206087112,19.93359375,11.0,2.0,0.0,10.0,7.60183238983154,0.0,1.97248339653015,-0.32501631975174,2.92590022087097,0.0,0.0,0.0,67.1833267211914,2.0,0.691060602664948,0.0,73.2762451171875,0.0,27.5482120513916,0.499485075473785,92.6800003051758,1.02427113056183,14.1603002548218,0.0
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%2C7H2,0.0893949195742607,15.8544330596924,0.0754867568612099,0.137881591916084,-0.0746477469801903,10.5155553817749,2.0,4.0,4.0,1.0,5.18559551239014,1.0,0.469416111707687,-0.0514110624790192,2.53439998626709,0.0,0.0,1.0,20.9936656951904,1.0,0.136082768440247,4.0,18.1871910095215,0.0,1.0,0.185395404696465,45.560001373291,0.165963649749756,7.35996675491333,1.0
InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,0.0240562614053488,14.0433835983276,0.0354054644703865,0.1363325715065,-0.00785464141517878,9.09090900421143,6.0,3.0,0.0,3.0,3.59999990463257,0.0,0.971404492855072,-0.0120617337524891,2.21453285217285,0.0,1.0,0.0,17.2107582092285,0.0,0.333333343267441,0.0,10.5462961196899,0.0,1.65096366405487,0.0680413842201233,80.3899993896484,0.175366476178169,5.85380077362061,0.0
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%29,0.0766792371869087,39.4400520324707,0.0830052196979523,0.638088941574097,-0.274603754281998,22.6800003051758,14.0,8.0,0.0,3.0,10.3469390869141,0.0,2.51230525970459,-0.258172333240509,6.49750089645386,0.20412415266037,0.0,1.0,55.6004219055176,0.0,0.580769538879395,0.0,50.1462745666504,0.0,4.64250040054321,0.253436774015427,,0.32819864153862,16.0254917144775,0.0
InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0320750139653683,12.079963684082,0.0143443830311298,0.0909542217850685,-0.0194039475172758,9.09090900421143,6.0,5.0,0.0,1.0,4.79289960861206,1.0,0.61237245798111,-0.0525638051331043,3.78698229789734,0.0,0.0,2.0,11.1632966995239,0.0,0.0,0.0,7.83092641830444,0.0,0.0,0.102062076330185,27.9599990844727,0.0721687823534012,3.04182171821594,1.41421353816986
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,0.0618999414145947,27.4212837219238,0.11434417963028,0.730861186981201,-0.126953318715096,16.84375,1.0,5.0,12.0,7.0,6.48148155212402,0.0,1.96120929718018,-0.146527543663979,3.16534781455994,0.0,0.0,0.0,48.6331558227539,2.0,0.62265956401825,0.0,44.1858177185059,0.0,15.1241436004639,0.168957859277725,127.449996948242,0.533011436462402,15.9185342788696,0.0
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%2920,3.82886695861816,98.9020080566406,11.9094018936157,0.650667309761047,0.113576859235764,13.4399995803833,1.0,0.0,1.0,0.0,2.22222232818604,0.0,4.49102544784546,-0.709297060966492,0.449999988079071,0.644337594509125,0.0,0.0,273.047332763672,0.0,5.66212558746338,0.0,258.300506591797,0.0,0.0,3.57286286354065,17.0699996948242,10.947527885437,0.0,0.0
InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,0.0726673752069473,26.4033718109131,0.118647456169128,0.255127787590027,-0.0238393116742373,17.8111991882324,13.0,7.0,0.0,5.0,7.92000007629395,0.0,1.59929239749908,-0.0303812120109797,4.15879011154175,0.0,1.0,1.0,41.7340431213379,0.0,0.423946142196655,0.0,37.8409767150879,0.0,6.72347736358643,0.206930264830589,75.5999984741211,0.435882389545441,17.8824920654297,0.577350258827209
InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,0.0240562614053488,20.3234062194824,0.0579334497451782,0.331906646490097,-0.169066414237022,16.0555553436279,4.0,3.0,2.0,3.0,6.96320009231567,0.0,2.03019595146179,0.010251346975565,5.26748991012573,0.20412415266037,0.0,0.0,27.3209190368652,0.0,0.814774572849274,3.0,17.6604595184326,0.0,1.68811810016632,0.0680413842201233,46.5299987792969,0.184195280075073,8.35253810882568,0.0
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%2C15H2,0.0674590393900871,18.9089260101318,0.114565081894398,0.264831691980362,-0.0788714662194252,12.055401802063,10.0,7.0,0.0,5.0,4.59183692932129,0.0,1.21790635585785,0.00671388627961278,1.96000003814697,0.0,0.0,0.0,33.9891052246094,0.0,0.425380796194077,0.0,29.6532897949219,0.0,10.4148330688477,0.188411757349968,60.1599998474121,0.421664476394653,17.832727432251,0.0
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0240562614053488,9.0,0.0721687823534012,0.00474509876221418,-0.000931941729504615,7.11111116409302,3.0,3.0,0.0,3.0,2.72222232818604,,0.760079681873322,-0.00050750479567796,1.70414197444916,0.0,,,10.0,0.0,0.16666667163372,0.0,4.0,0.0,1.65096366405487,0.0680413842201233,0.0,0.20412415266037,5.85380077362061,0.0
InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,0.0,24.1161251068115,0.0,0.351063847541809,-0.189451888203621,13.0,0.0,0.0,1.0,0.0,7.40816307067871,1.0,0.810617208480835,-0.0110470522195101,6.12244892120361,0.0,0.0,2.0,19.9023017883301,1.0,0.117851130664349,3.0,19.8262481689453,0.0,0.333333343267441,0.0,85.4899978637695,0.0,2.24957680702209,1.41421353816986
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%2C5-6H2,0.20584724843502,26.6468143463135,0.373236387968063,0.488663256168365,-0.118472687900066,15.5232000350952,9.0,4.0,1.0,8.0,5.25,0.0,2.37328267097473,0.176053449511528,2.25921511650085,0.144337564706802,0.0,0.0,52.0792541503906,1.0,0.767676472663879,2.0,42.7558479309082,0.0,12.7888317108154,0.410886287689209,110.379997253418,1.04570031166077,18.8937854766846,0.0
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,46.2580909729004,0.0,0.0293095912784338,-0.0118375355377793,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,0.0277777779847383,20.8178520202637,0.0226804614067078,0.459387540817261,-0.305740475654602,15.0588235855103,6.0,4.0,1.0,2.0,7.43801641464233,1.0,1.21298611164093,-0.0389895476400852,5.01760005950928,0.0,0.0,1.0,27.036413192749,1.0,0.25,0.0,24.0400447845459,0.0,2.52506470680237,0.0833333358168602,68.1999969482422,0.117851130664349,5.91147565841675,1.0
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,5.77446889877319,0.0,0.147537589073181,-0.0772636160254478,3.20000004768372,1.0,0.0,1.0,0.0,1.44000005722046,0.0,0.0,0.0,0.639999985694885,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,13.1400003433228,0.0,0.0,0.0
InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,0.0843168050050735,23.2323341369629,0.150603219866753,0.780692458152771,-0.361610144376755,13.9591836929321,6.0,2.0,0.0,4.0,5.41311120986938,0.0,1.43403172492981,-0.372177600860596,2.38016533851624,0.0,0.0,0.0,37.649845123291,1.0,0.500147879123688,2.0,36.2536315917969,0.0,8.85754203796387,0.267583131790161,76.0699996948242,0.465643167495728,13.104603767395,0.0
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%29,0.0737416818737984,17.7999401092529,0.0778678804636002,0.208152368664742,-0.0563267841935158,12.4567470550537,6.0,5.0,3.0,1.0,6.07438039779663,0.0,0.89516818523407,-0.0144907310605049,3.76923084259033,0.0,0.0,2.0,22.7141990661621,2.0,0.117851130664349,2.0,16.2432613372803,0.0,2.18224716186523,0.170103460550308,,0.256364077329636,7.89757919311523,0.0
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.0750000029802322,12.847728729248,0.0,0.155081227421761,-0.111370421946049,4.16666650772095,0.0,0.0,0.0,0.0,1.63265311717987,0.0,0.288675129413605,-0.00447946460917592,0.979591846466064,0.0,0.0,1.0,5.33957052230835,0.0,0.0,2.0,0.0,0.0,0.0,0.144337564706802,63.189998626709,0.0,1.0,0.0
InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.0,13.4033708572388,0.0,0.243824675679207,-0.13923205435276,10.0,0.0,0.0,1.0,0.0,5.76000022888184,1.0,0.5,-0.111065544188023,4.48000001907349,0.0,0.0,1.0,12.7403774261475,0.0,0.16666667163372,3.0,10.8779554367065,0.0,0.0,0.0,96.9800033569336,0.0,1.04004192352295,1.0
InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,0.0,48.5637664794922,0.0,0.148995578289032,-0.0612578578293324,10.0,1.0,0.0,0.0,0.0,4.0,0.0,1.05156683921814,0.000172497937455773,3.11111116409302,0.0,0.0,0.0,43.0394058227539,0.0,0.496011286973953,0.0,35.1359329223633,0.0,3.96540641784668,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0240562614053488,14.0433835983276,0.0354054644703865,0.141830280423164,0.00111918337643147,9.09090900421143,6.0,3.0,0.0,3.0,3.59999990463257,,0.993793487548828,-0.0702929496765137,2.21453285217285,0.0,,,17.2107582092285,0.0,0.232307806611061,0.0,13.9017562866211,0.0,1.65096366405487,0.0680413842201233,80.3899993896484,0.175366476178169,5.85380077362061,0.0
InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.0,7.85443305969238,0.0,0.152077585458755,-0.0806895345449448,6.0,0.0,0.0,0.0,0.0,3.20000004768372,1.0,0.288675129413605,-0.091814711689949,3.0,0.0,0.0,1.0,5.19035720825195,0.0,0.0,0.0,1.55346596240997,0.0,0.0,0.0,56.4599990844727,0.0,0.0,1.0
InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.0,13.847728729248,0.0,0.18100044131279,-0.158222705125809,7.0,0.0,0.0,0.0,0.0,3.06122446060181,1.0,0.569035589694977,-0.0897039845585823,2.66666674613953,0.0,0.0,1.0,11.5079116821289,0.0,0.235702261328697,0.0,2.0,0.0,0.0,0.0,54.4000015258789,0.0,0.0,0.5
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%29,0.150389090180397,31.89111328125,0.188246607780457,0.36421200633049,-0.177051872014999,16.84375,7.0,4.0,1.0,2.0,7.71349859237671,0.0,1.30274939537048,0.042565830051899,3.92561984062195,0.0,1.0,1.0,45.7177848815918,1.0,0.386082768440247,3.0,38.3542404174805,0.0,6.07259321212769,0.274971663951874,130.710006713867,0.528555750846863,13.9972095489502,0.536342144012451
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0,25.7482891082764,0.0,0.550389409065247,-0.579319775104523,17.0,0.0,0.0,6.0,0.0,11.1111106872559,0.0,0.926776707172394,-0.310027956962585,9.67901229858398,0.176776692271233,0.0,0.0,26.721622467041,0.0,0.0,9.0,26.721622467041,0.0,0.0,0.0,54.5699996948242,0.0,0.0,0.0
InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,0.0741894543170929,23.8544330596924,0.0870464593172073,0.128704473376274,-0.0674428567290306,16.84375,13.0,10.0,0.0,3.0,8.203125,1.0,1.07590913772583,-0.0160179641097784,4.30839014053345,0.0,0.0,1.0,34.8274803161621,0.0,0.253933906555176,0.0,27.4951095581055,0.0,3.10267162322998,0.234708055853844,45.560001373291,0.358413755893707,19.2660350799561,0.63245552778244
InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,18.2188854217529,0.0,0.338495314121246,-0.147717878222466,6.0,0.0,0.0,0.0,0.0,1.63265311717987,0.0,1.56066012382507,0.0759299248456955,5.33333349227905,0.353553384542465,0.0,0.0,14.0070428848267,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0320750139653683,10.9089260101318,0.0143443830311298,0.0571355521678925,0.000768145197071135,7.11111116409302,6.0,5.0,0.0,1.0,3.23966932296753,,0.5,-0.0120759401470423,2.0,0.0,,,10.660737991333,0.0,0.16666667163372,0.0,6.49455308914185,0.0,0.0,0.102062076330185,34.1399993896484,0.0589255653321743,3.04182171821594,0.0
InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,0.0240562614053488,18.6833953857422,0.0354054644703865,0.264421671628952,-0.0804924666881561,14.0625,5.0,3.0,1.0,3.0,5.55765581130981,0.0,2.54037928581238,0.0604919455945492,5.26446294784546,0.353553384542465,0.0,0.0,21.7122039794922,1.0,0.117851130664349,1.0,20.4314842224121,0.0,2.94168281555176,0.0680413842201233,72.7200012207031,0.175366476178169,8.81719398498535,0.0
InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.118401698768139,17.7566547393799,0.0735943987965584,0.191486939787865,-0.0655553415417671,7.11111116409302,0.0,0.0,0.0,0.0,2.72222232818604,0.0,0.788675129413605,-0.0702171847224236,1.70414197444916,0.0,1.0,0.0,14.6355266571045,1.0,0.16666667163372,1.0,7.13110399246216,0.0,0.5,0.185892507433891,,0.20412415266037,1.41421353816986,0.333333343267441
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0456435456871986,10.2689142227173,0.020412415266037,0.246514722704887,-0.114698752760887,6.125,0.0,0.0,0.0,0.0,3.11111116409302,1.0,0.20412415266037,0.0658413767814636,1.79999995231628,0.0,0.0,1.0,8.55002021789551,0.0,0.0,4.0,4.21764993667603,0.0,0.0,0.102062076330185,41.9000015258789,0.0721687823534012,0.0,1.0
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0867033451795578,9.77446937561035,0.0820131227374077,0.145050957798958,-0.0684775412082672,5.76000022888184,5.0,4.0,1.0,2.0,2.31952667236328,,0.333333343267441,0.00477154599502683,0.996539771556854,0.0,,,9.66418361663818,0.0,0.0833333358168602,2.0,4.33209180831909,0.0,1.0,0.25,13.1400003433228,0.294627815485001,6.6689920425415,0.0
InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.0,10.4944448471069,0.0,0.058386106044054,-0.0322722084820271,9.0,0.0,0.0,2.0,0.0,6.125,1.0,0.20412415266037,-0.021219402551651,4.5,0.0,0.0,1.0,9.32892513275146,0.0,0.0,4.0,7.99655437469482,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,0.0555555559694767,19.7199764251709,0.0641289129853249,0.166427701711655,-0.112346433103085,15.3900003433228,10.0,8.0,1.0,4.0,7.13580226898193,2.0,1.40824830532074,0.0122478641569614,4.5,0.0,0.0,0.0,26.6647415161133,0.0,0.333333343267441,1.0,20.3323707580566,0.100000001490116,1.53261888027191,0.16666667163372,6.48000001907349,0.214076176285744,14.3116302490234,0.0
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%2C6H2,0.13458089530468,16.6289024353027,0.137203335762024,0.15338571369648,-0.0453727915883064,10.5155553817749,2.0,0.0,3.0,0.0,4.67999982833862,1.0,0.75809121131897,-0.0507097020745277,2.34319519996643,0.0,0.0,1.0,20.4916648864746,1.0,0.136082768440247,4.0,18.685188293457,0.25,1.0,0.234708055853844,55.7299995422363,0.359116762876511,6.88320255279541,0.894427180290222
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%29,0.107108667492867,26.3055934906006,0.114507332444191,0.50411731004715,-0.326386094093323,12.4567470550537,0.0,3.0,4.0,4.0,5.55765581130981,0.0,1.03745746612549,0.015651723369956,3.02972650527954,0.0,1.0,1.0,26.7674541473389,0.0,0.25,0.0,27.6612510681152,0.0,2.52506470680237,0.287457466125488,132.679992675781,0.474854648113251,6.43187379837036,0.338061690330505
InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.0,12.4872226715088,0.0,0.231503203511238,-0.183451265096664,4.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,-0.0217280369251966,4.0,0.0,0.0,0.0,2.95173740386963,0.0,0.0,1.0,0.0,0.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0
InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.0,14.0433835983276,0.0,0.331898510456085,-0.0683930963277817,11.0,2.0,0.0,0.0,0.0,5.625,1.0,1.0206207036972,0.0788701996207237,6.40000009536743,0.0,0.0,1.0,12.4358568191528,0.0,0.0,2.0,13.7676706314087,0.0,0.25,0.0,66.8099975585938,0.0,2.30940103530884,1.0
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,22.9744453430176,0.0,0.332954734563828,-0.10978115350008,6.0,0.0,0.0,0.0,0.0,2.22222232818604,0.0,0.666666686534882,0.100744463503361,3.0,0.0,0.0,0.0,15.7279424667358,1.0,0.333333343267441,0.0,0.0,0.0,1.0,0.0,37.2999992370605,0.0,0.0,0.0
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.0580769516527653,13.5489377975464,0.0647992268204689,0.301699161529541,-0.233780384063721,8.59171581268311,5.0,3.0,2.0,3.0,3.80622839927673,0.0,0.537457466125488,0.00869257375597954,1.85950410366058,0.0,0.0,0.0,15.3283681869507,0.0,0.0833333358168602,3.0,10.9962759017944,0.0,1.65096366405487,0.234708055853844,18.4599990844727,0.310301214456558,8.83114051818848,0.0
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.0240562614053488,11.4944448471069,0.0375987067818642,0.186346635222435,-0.0911379382014275,8.10000038146973,6.0,3.0,0.0,3.0,3.40828394889832,0.0,0.6910440325737,0.0269944109022617,1.99111115932465,0.0,0.0,0.0,13.8823909759521,0.0,0.117851130664349,0.0,8.19063568115234,0.0,1.65096366405487,0.0680413842201233,61.2700004577637,0.184195280075073,5.85380077362061,0.0
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%2C16-17H2,0.0481125228106976,33.1454849243164,0.116352938115597,0.0922558382153511,-0.0219810679554939,13.4320983886719,10.0,6.0,1.0,6.0,5.76000022888184,0.0,1.35105729103088,0.0321035832166672,3.48444437980652,0.0,0.0,0.0,37.3562355041504,0.0,0.333333343267441,1.0,24.1393203735352,0.0,4.50854015350342,0.136082768440247,52.0400009155273,0.368390560150146,15.8385400772095,0.0
InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.0,12.6289024353027,0.0,0.157817542552948,-0.112798593938351,10.0,0.0,0.0,2.0,0.0,5.76000022888184,1.0,0.5,-0.083014041185379,4.48000001907349,0.0,0.0,1.0,12.4082860946655,0.0,0.16666667163372,3.0,10.4906749725342,0.0,0.0,0.0,76.75,0.0,1.04004192352295,1.0
InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,0.0240562614053488,11.1344566345215,0.0477660782635212,0.16592912375927,-0.0918105766177177,8.10000038146973,5.0,3.0,0.0,3.0,3.40828394889832,0.0,0.675528645515442,0.00743920495733619,1.99111115932465,0.0,0.0,0.0,13.1627397537231,0.0,0.16666667163372,0.0,6.8303689956665,0.0,1.65096366405487,0.0680413842201233,35.25,0.184195280075073,5.85380077362061,0.0
InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,0.0277777779847383,26.0361614227295,0.0428372696042061,0.446959018707275,-0.230215713381767,14.0625,6.0,4.0,0.0,2.0,6.07438039779663,0.0,1.74740028381348,0.168839812278748,4.42361116409302,0.20412415266037,0.0,0.0,28.7770557403564,0.0,0.492799282073975,1.0,20.6121978759766,0.0,0.793700516223907,0.0833333358168602,35.5299987792969,0.142258897423744,6.24414920806885,0.0
InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,14.4944448471069,0.0,0.0583857148885727,-0.0322742648422718,13.0,0.0,0.0,6.0,0.0,10.0833330154419,1.0,0.20412415266037,-0.0211942940950394,8.33333301544189,0.0,0.0,1.0,13.3289251327515,0.0,0.0,8.0,12.3289251327515,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.0240562614053488,17.4327297210693,0.0550550147891045,0.0609119385480881,-0.0117154391482472,7.11111116409302,6.0,3.0,0.0,3.0,2.72222232818604,0.0,0.760079681873322,-0.00374627718701959,1.70414197444916,0.0,0.0,0.0,17.0104885101318,0.0,0.16666667163372,0.0,6.64409589767456,0.0,1.65096366405487,0.0680413842201233,52.0400009155273,0.20412415266037,5.85380077362061,0.0
InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,0.0240562614053488,10.5489377975464,0.0455728359520435,0.122534051537514,-0.0269777867943048,7.11111116409302,5.0,3.0,0.0,3.0,2.72222232818604,0.0,0.760079681873322,0.0323517434298992,1.70414197444916,0.0,0.0,0.0,12.1028366088867,0.0,0.16666667163372,0.0,4.99627590179443,0.0,1.65096366405487,0.0680413842201233,40.4599990844727,0.20412415266037,5.85380077362061,0.0
InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,0.0,13.9738206863403,0.0,0.465965896844864,-0.445845037698746,6.0,0.0,0.0,0.0,0.0,3.20000004768372,0.0,0.288675129413605,-0.193221598863602,3.0,0.0,0.0,0.0,5.32836771011353,0.0,0.0,0.0,1.0,0.0,0.0,0.0,35.5299987792969,0.0,0.0,0.0
InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,0.121272623538971,18.4399528503418,0.122438780963421,0.212785378098488,-0.186243087053299,12.055401802063,7.0,7.0,0.0,4.0,4.93827152252197,1.0,1.06423509120941,-0.0433683693408966,2.29072308540344,0.0,0.0,0.0,28.0218410491943,0.0,0.366024911403656,0.0,20.5232849121094,0.0,4.20685720443726,0.438349395990372,,0.597037613391876,11.1945810317993,0.81649661064148
InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.0,11.2689142227173,0.0,0.15898697078228,-0.0607579573988914,9.0,1.0,0.0,0.0,0.0,6.125,1.0,0.20412415266037,0.0263093709945679,4.5,0.0,0.0,1.0,9.71620559692383,0.0,0.0,3.0,8.71592712402344,0.0,0.0,0.0,52.9000015258789,0.0,0.0,1.0
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,4.77446889877319,0.0,0.174877882003784,-0.0811988413333893,2.25,0.0,0.0,1.0,0.0,0.479999989271164,0.0,0.288675129413605,0.0,0.444444447755814,0.0,0.0,0.0,0.0,1.0,0.0,1.0,0.0,0.0,0.0,0.0,12.5299997329712,0.0,1.0,0.0
InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.0,15.8178520202637,0.0,0.468659460544586,-0.0817853286862373,12.0,1.0,0.0,1.0,0.0,6.50887584686279,0.0,0.879652798175812,0.0928576365113258,6.25,0.0,0.0,1.0,16.3720760345459,2.0,0.16666667163372,2.0,11.6841993331909,0.0,1.10520946979523,0.0,98.9899978637695,0.0,2.94168281555176,0.0
InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,0.0248451996594667,17.6289024353027,0.0143443830311298,0.221764966845512,-0.105050474405289,13.0666666030884,2.0,4.0,3.0,1.0,7.30246925354004,1.0,0.6910440325737,-0.0698045045137405,5.03999996185303,0.0,0.0,1.0,19.3252010345459,1.0,0.117851130664349,3.0,15.0482978820801,0.0,1.0,0.102062076330185,65.7900009155273,0.0589255653321743,6.55071020126343,0.755928933620453
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0166666675359011,10.2689142227173,0.01490711979568,0.276294201612473,-0.232659354805946,6.125,1.0,2.0,0.0,2.0,2.51999998092651,0.0,0.577350258827209,-0.158524662256241,1.79999995231628,0.0,0.0,0.0,8.66073799133301,0.0,0.0,0.0,4.66002702713013,0.0,0.5,0.0833333358168602,66.2399978637695,0.16666667163372,2.14913988113403,0.0
InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,0.112196035683155,21.5378284454346,0.0852115377783775,0.448953568935394,-0.234938621520996,13.4320983886719,3.0,2.0,1.0,2.0,5.76000022888184,1.0,1.39516818523407,0.213913664221764,3.48444437980652,0.0,1.0,2.0,25.3413372039795,1.0,0.284517794847488,1.0,19.5431289672852,0.16666667163372,1.55034387111664,0.411866188049316,107.150001525879,0.523541152477264,5.89347696304321,1.33748066425323
InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,0.0641500279307365,29.8472099304199,0.0357750318944454,0.291793048381805,-0.149667173624039,17.3553714752197,11.0,10.0,1.0,2.0,9.90397834777832,1.0,0.810617208480835,0.203186631202698,6.328125,0.0,0.0,0.0,30.3243846893311,1.0,0.117851130664349,4.0,28.3983058929443,0.0,0.793700516223907,0.20412415266037,12.4700002670288,0.144337564706802,11.8647785186768,0.0
InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0641500279307365,14.7199764251709,0.0286887660622597,0.0671116709709167,0.000355407071765512,10.5155553817749,12.0,10.0,0.0,2.0,5.77777767181396,0.0,0.40824830532074,-0.00281815812923014,3.59183669090271,0.0,0.0,2.0,16.3294811248779,0.0,0.0,0.0,10.9971113204956,0.0,0.333333343267441,0.20412415266037,24.7199993133545,0.144337564706802,7.16293048858643,0.0
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,0.0416666679084301,64.2765197753906,0.162570014595985,0.174161672592163,-0.0236948952078819,14.4099721908569,10.0,4.0,0.0,8.0,5.55102062225342,0.0,1.51337039470673,0.019843515008688,2.65927982330322,0.0,0.0,0.0,90.1753387451172,0.0,0.707078158855438,0.0,62.8463554382324,0.0,11.2405834197998,0.111111111938953,0.0,0.397483348846436,12.0374526977539,0.0
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,21.4255065917969,0.0,0.0981695801019669,-0.0503204874694347,6.0,2.0,0.0,0.0,0.0,5.0,0.0,0.0,0.0264205373823643,5.33333349227905,0.0,0.0,0.0,6.90347480773926,0.0,0.0,2.0,5.90347480773926,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,0.151780605316162,17.079963684082,0.310428500175476,0.133231282234192,-0.0559592358767986,11.1111106872559,5.0,4.0,2.0,2.0,4.03292179107666,0.0,1.21379792690277,-0.0591857060790062,1.67521369457245,0.0,0.0,0.0,29.8280372619629,4.0,0.451980829238892,0.0,24.7170867919922,0.0,10.8793230056763,0.33052721619606,,0.722711324691772,8.77423095703125,0.0
InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.015625,11.1599283218384,0.0234375,0.224194183945656,-0.219010308384895,7.11111116409302,0.0,0.0,0.0,0.0,2.72222232818604,0.0,0.866025388240814,-0.228743344545364,2.0,0.0,0.0,0.0,10.4956674575806,0.0,0.0,0.0,8.15992832183838,0.0,1.5,0.0680413842201233,107.639999389648,0.20412415266037,0.0,0.0
InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,46.2580909729004,0.0,0.0164902284741402,-0.00670298840850592,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,10.7127532958984,0.0,0.0278811901807785,-0.0112892696633935,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0370370373129845,6.0,0.0,0.0,0.0,4.16666650772095,6.0,6.0,0.0,0.0,2.22222232818604,,0.0,0.0,1.33333337306976,0.0,,,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.125,0.0,0.0,0.0,0.0
InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.131094351410866,8.54893779754639,0.0294627826660872,0.272739320993423,-0.153966680169106,5.14285707473755,0.0,0.0,0.0,0.0,1.23966944217682,0.0,1.2546010017395,-0.0572047531604767,0.666666686534882,0.20412415266037,0.0,0.0,6.66045999526978,0.0,0.492799282073975,1.0,0.0,0.0,0.0,0.433012694120407,26.2999992370605,0.144337564706802,0.5,0.0
InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.0,13.0433835983276,0.0,0.240894138813019,-0.0702354088425636,10.0,0.0,0.0,1.0,0.0,5.76000022888184,1.0,0.61237245798111,0.0811028182506561,5.53086423873901,0.0,0.0,1.0,11.2696714401245,1.0,0.0,3.0,11.6014852523804,0.0,0.0,0.0,73.129997253418,0.0,1.31037068367004,1.0
InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,0.0768057405948639,26.6833953857422,0.170689880847931,0.557066082954407,-0.210522040724754,17.4156379699707,3.0,5.0,9.0,7.0,6.3106575012207,1.0,2.55581068992615,-0.232138082385063,2.82333326339722,0.25,0.0,0.0,52.3180313110352,0.0,0.546985328197479,0.0,53.0325355529785,0.0,13.1870088577271,0.224656850099564,38.7700004577637,0.607585906982422,17.2723503112793,0.0
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,5.13445711135864,0.0,0.0965122357010841,-0.0441818237304688,4.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.577350258827209,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,44.0800018310547,0.0,0.0,0.0
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.015625,58.2765197753906,0.106302507221699,0.189304560422897,-3.46944695195361e-18,10.0833330154419,6.0,0.0,0.0,6.0,3.3950617313385,0.0,1.15470051765442,-0.0473261401057243,1.5625,0.0,0.0,0.0,90.6973724365234,0.0,0.666666686534882,0.0,69.986946105957,0.0,9.1254653930664,0.0370370373129845,0.0,0.222222223877907,0.0,0.0
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0277777779847383,23.4255065917969,0.0629940778017044,0.0509229935705662,-0.0152897946536541,6.125,6.0,4.0,0.0,2.0,2.51999998092651,0.0,0.577350258827209,-0.00136178592219949,1.79999995231628,0.0,0.0,0.0,14.8069496154785,0.0,0.0,0.0,5.90347480773926,0.0,0.333333343267441,0.0833333358168602,0.0,0.16666667163372,5.65685415267944,0.0
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,12.0081768035889,0.0,0.3345066010952,-0.111502200365067,6.0,0.0,0.0,0.0,0.0,2.22222232818604,0.0,0.666666686534882,0.111502200365067,3.0,0.0,0.0,0.0,10.0081768035889,0.0,0.333333343267441,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,0.0441941730678082,25.5489387512207,0.158098042011261,0.283362030982971,-0.17776820063591,22.0416660308838,6.0,0.0,3.0,0.0,10.87109375,0.0,2.38962864875793,-0.0149074355140328,8.79238796234131,0.20412415266037,0.0,0.0,31.6641845703125,0.0,0.367851138114929,4.0,27.9962768554688,0.0,1.97008371353149,0.0589255653321743,26.2999992370605,0.218443363904953,12.6900701522827,0.0
InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,0.0555555559694767,21.5489387512207,0.0526229776442051,0.112795472145081,-0.0354328788816929,16.3718814849854,10.0,8.0,2.0,4.0,7.85204076766968,0.0,1.18284916877747,-0.00503200432285666,4.25,0.0,0.0,0.0,31.3283672332764,0.0,0.191638320684433,2.0,28.6641845703125,0.0,5.00828838348389,0.16666667163372,40.4599990844727,0.262891709804535,21.1690063476562,0.0
InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.0756222903728485,36.4616661071777,0.106373578310013,0.499897450208664,-0.27748766541481,9.09090900421143,1.0,0.0,0.0,0.0,3.1640625,0.0,1.10829901695251,-0.34016889333725,1.60000002384186,0.0,0.0,0.0,34.5669479370117,2.0,0.389911323785782,0.0,46.0954704284668,0.0,6.33538293838501,0.281063169240952,46.5299987792969,0.462506860494614,0.0,0.0
InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0320750139653683,14.2689142227173,0.0160375069826841,0.184992045164108,-0.0959643051028252,10.0833330154419,5.0,5.0,0.0,1.0,4.88888883590698,1.0,0.594819009304047,-0.0894711911678314,2.77777767181396,0.0,0.0,1.0,17.7124824523926,0.0,0.232307806611061,0.0,13.4354858398438,0.0,1.0,0.102062076330185,49.7400016784668,0.0589255653321743,4.74510288238525,1.0
InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,0.0481125228106976,16.7199764251709,0.0999465584754944,0.0316393189132214,-0.0131299579516053,12.4567470550537,8.0,6.0,0.0,6.0,5.10416650772095,0.0,1.27614235877991,-0.00530712259933352,2.83111119270325,0.0,0.0,0.0,24.9971122741699,0.0,0.416666656732559,0.0,16.3323707580566,0.0,5.26933193206787,0.136082768440247,52.0400009155273,0.350732952356339,15.0080585479736,0.0
InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,0.0466586165130138,19.4033718109131,0.071328766644001,0.378622680902481,-0.181241571903229,12.4567470550537,0.0,3.0,6.0,5.0,5.10416650772095,0.0,1.41068363189697,0.265766769647598,3.02972650527954,0.0,1.0,0.0,25.3171653747559,0.0,0.25,0.0,22.1558494567871,0.0,3.95055055618286,0.20412415266037,84.7399978637695,0.446958005428314,6.12046384811401,0.400000005960464
InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,0.225366085767746,34.7812728881836,0.301487296819687,1.01156651973724,-0.495826661586761,25.2622222900391,2.0,0.0,4.0,0.0,10.0799999237061,1.0,3.27943897247314,-0.0712261125445366,5.25777769088745,0.333333343267441,0.0,0.0,60.7914581298828,3.0,2.00703620910645,4.0,57.5659294128418,0.0,5.91002893447876,0.383276641368866,105.529998779297,0.594116032123566,11.9873542785645,0.0
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.0,32.3282470703125,0.0,0.125866040587425,-0.0807284787297249,12.0,1.0,0.0,0.0,0.0,6.50887584686279,1.0,0.810617208480835,-0.0232883598655462,5.32544374465942,0.0,0.0,0.0,30.0654010772705,0.0,0.117851130664349,3.0,21.4668483734131,0.0,0.333333343267441,0.0,60.6300010681152,0.0,2.48111128807068,0.0
InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,0.0248451996594667,17.6289024353027,0.0124225998297334,0.266263484954834,-0.103478603065014,13.0666666030884,3.0,4.0,2.0,1.0,7.30246925354004,1.0,0.6910440325737,-0.0802186280488968,5.03999996185303,0.0,0.0,1.0,19.3252010345459,0.0,0.117851130664349,3.0,15.0482978820801,0.0,1.0,0.102062076330185,62.6300010681152,0.0589255653321743,6.55071020126343,0.755928933620453
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%2C8-9H2,0.138733416795731,29.0867671966553,0.113020822405815,0.909408450126648,-0.510808706283569,17.8111991882324,0.0,2.0,4.0,2.0,8.39273357391357,2.0,1.51474142074585,0.475537300109863,4.9886622428894,0.0,1.0,1.0,35.807933807373,1.0,0.284517794847488,6.0,30.2314853668213,0.482744693756104,1.55034387111664,0.485744595527649,,0.586881160736084,8.80964183807373,1.02598559856415
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0320750139653683,8.0,0.0185185186564922,0.0,0.0,6.125,6.0,5.0,0.0,1.0,3.11111116409302,0.0,0.20412415266037,0.0,1.79999995231628,0.0,0.0,0.0,7.0,0.0,0.0,0.0,3.0,0.0,0.0,0.102062076330185,0.0,0.0721687823534012,3.96540641784668,0.0
InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.0,14.847728729248,0.0,0.146802678704262,-0.115468233823776,8.0,0.0,0.0,0.0,0.0,5.14285707473755,0.0,0.288675129413605,-0.0414497964084148,5.0,0.0,0.0,1.0,9.67194080352783,0.0,0.0,2.0,8.67194080352783,0.0,0.0,0.0,63.189998626709,0.0,1.0,0.0
InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.0,10.6289024353027,0.0,0.157892808318138,-0.112662121653557,8.0,0.0,0.0,0.0,0.0,3.9375,1.0,0.5,-0.0823924243450165,2.8125,0.0,0.0,1.0,10.2421007156372,0.0,0.16666667163372,1.0,7.15830421447754,0.0,0.0,0.0,76.75,0.0,0.5,1.0
InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,0.105281695723534,28.7566547393799,0.139730125665665,0.419694006443024,-0.197877764701843,14.9173555374146,8.0,6.0,0.0,5.0,6.40582704544067,0.0,1.30274939537048,-0.0616745948791504,3.12244892120361,0.0,0.0,0.0,37.6894989013672,1.0,0.386082768440247,0.0,34.6864929199219,0.0,5.97347211837769,0.343013048171997,84.1800003051758,0.538794755935669,12.4941129684448,0.0
InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.0,10.2689142227173,0.0,0.147763907909393,-0.063737653195858,8.0,0.0,0.0,1.0,0.0,5.14285707473755,1.0,0.288675129413605,-0.0688305199146271,5.0,0.0,0.0,1.0,7.32864665985107,0.0,0.0,3.0,5.0517430305481,0.0,0.0,0.0,52.9000015258789,0.0,0.0,1.0
InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.0456435456871986,21.1082782745361,0.0306339431554079,0.66655707359314,-0.601608991622925,10.0833330154419,0.0,0.0,0.0,0.0,4.296875,1.0,0.946923434734344,-0.214201137423515,2.25,0.144337564706802,0.0,0.0,24.3644351959229,0.0,0.27629292011261,4.0,16.4278030395508,0.0,0.0,0.102062076330185,57.810001373291,0.0510310381650925,0.0,0.0
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%29,0.111281804740429,27.6655807495117,0.113859154284,0.490651518106461,-0.26998382806778,13.4320983886719,0.0,3.0,4.0,4.0,6.25,0.0,1.03745746612549,0.266496360301971,3.48444437980652,0.0,1.0,1.0,28.6263103485107,0.0,0.25,0.0,28.0518188476562,0.0,2.52506470680237,0.287457466125488,144.710006713867,0.474854648113251,6.06319618225098,0.458566069602966
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%29,0.0277777779847383,15.2689142227173,0.0252291187644005,0.281137883663177,-0.185910761356354,11.0769233703613,6.0,4.0,0.0,2.0,5.671875,0.0,0.81649661064148,-0.00546349631622434,4.15224933624268,0.0,0.0,0.0,15.4948320388794,0.0,0.0,1.0,13.4948320388794,0.0,0.965489387512207,0.0833333358168602,65.3399963378906,0.117851130664349,6.74402570724487,0.0
InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,0.384256362915039,36.6468124389648,0.926156997680664,0.768288135528564,-0.299510478973389,23.7283954620361,5.0,0.0,9.0,0.0,8.29369831085205,0.0,3.29683494567871,0.0683135539293289,3.22222232818604,0.278838753700256,0.0,0.0,78.5265960693359,6.0,1.59919655323029,8.0,81.5191421508789,0.0,10.2642030715942,0.605919063091278,,1.60370373725891,25.1329002380371,0.0
InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,0.106586590409279,25.3234062194824,0.147498190402985,0.350529223680496,-0.145044833421707,17.8111991882324,9.0,8.0,3.0,4.0,7.48611116409302,0.0,2.14877486228943,0.148508116602898,4.15879011154175,0.20412415266037,0.0,0.0,40.5414886474609,1.0,0.888561725616455,3.0,31.9962768554688,0.0,4.67604637145996,0.234708055853844,46.5299987792969,0.349584937095642,20.8120422363281,0.0
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0555555559694767,21.847728729248,0.100116394460201,0.0403576269745827,-0.0137823885306716,11.484375,12.0,8.0,0.0,4.0,5.36507940292358,0.0,0.98559856414795,-0.00263429433107376,3.5,0.0,0.0,0.0,25.3438816070557,0.0,0.0,0.0,15.6719408035278,0.0,1.53261888027191,0.16666667163372,77.3399963378906,0.284517794847488,12.3619976043701,0.0
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.0580769516527653,15.3234071731567,0.061677772551775,0.38530245423317,-0.269063860177994,9.55102062225342,6.0,3.0,1.0,3.0,4.02216053009033,0.0,0.735702276229858,0.0217187218368053,1.91999995708466,0.0,0.0,0.0,19.3246440887451,1.0,0.201184466481209,1.0,13.6604595184326,0.0,2.94168281555176,0.234708055853844,38.689998626709,0.301472395658493,9.72190475463867,0.0
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0286887660622597,6.35998821258545,0.0,0.0791397169232368,-0.0437007546424866,4.16666650772095,3.0,5.0,0.0,0.0,2.22222232818604,0.0,0.0,0.00331744039431214,1.33333337306976,0.0,0.0,0.0,3.16618514060974,0.0,0.0,0.0,0.0,0.0,0.0,0.125,12.8900003433228,0.0,0.0,0.0
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0277777779847383,11.9089260101318,0.0402003787457943,0.0564448907971382,-0.00296586193144321,8.10000038146973,5.0,4.0,0.0,2.0,3.40828394889832,0.0,0.705118358135223,-0.00380472932010889,1.99111115932465,0.0,1.0,0.0,13.8269233703613,0.0,0.232307806611061,0.0,10.1587371826172,0.0,1.0,0.0833333358168602,34.1399993896484,0.131445854902267,4.29827976226807,0.0
InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,133.774276733398,0.0,0.0976382568478584,-0.073228694498539,4.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.577350258827209,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.102189891040325,15.4511604309082,0.0208594240248203,0.27516970038414,-0.162889316678047,5.14285707473755,0.0,0.0,1.0,0.0,1.5,0.0,1.20710682868958,-0.0864193812012672,1.1851851940155,0.25,0.0,0.0,5.32836771011353,0.0,0.0,3.0,0.0,0.0,0.0,0.25,,0.125,0.0,0.0
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%29,0.0240562614053488,16.0978755950928,0.0354054644703865,0.318831235170364,-0.13157656788826,11.0769233703613,7.0,3.0,0.0,3.0,5.02422142028809,0.0,1.08377695083618,0.0268169119954109,3.70370364189148,0.0,0.0,0.0,17.7670211791992,0.0,0.16666667163372,0.0,11.6604595184326,0.0,2.10257887840271,0.0680413842201233,77.7600021362305,0.184195280075073,9.3907413482666,0.0
InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.0277777779847383,19.036678314209,0.0518641658127308,0.169199109077454,-0.0841917917132378,9.09090900421143,5.0,4.0,0.0,2.0,3.1640625,0.0,1.71957874298096,0.00722408667206764,2.21453285217285,0.288675129413605,0.0,0.0,20.670093536377,0.0,0.436886727809906,0.0,15.1608924865723,0.0,1.0,0.0833333358168602,68.5400009155273,0.125,4.29827976226807,0.0
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.0598527938127518,16.4944458007812,0.0423489958047867,0.073395237326622,-0.00834529846906662,11.484375,12.0,9.0,0.0,3.0,5.91499996185303,0.0,0.61237245798111,-0.00537424627691507,3.5,0.0,0.0,1.0,19.6612949371338,0.0,0.0,0.0,14.1627397537231,0.0,0.965489387512207,0.185395404696465,41.4599990844727,0.19001992046833,10.1704950332642,0.0
InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,0.102627165615559,17.3488788604736,0.119389027357101,0.391011476516724,-0.272973328828812,12.0714282989502,0.0,0.0,1.0,0.0,5.18559551239014,2.0,0.95430064201355,-0.01543696410954,2.53439998626709,0.0,0.0,2.0,24.1250953674316,2.0,0.298720806837082,1.0,23.8999347686768,0.333333343267441,2.38110160827637,0.207336157560349,83.0800018310547,0.332864671945572,1.31037068367004,2.49804949760437
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,90.5161819458008,0.0,0.0663592517375946,-0.0165898129343987,4.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,0.0165898129343987,4.0,0.0,0.0,0.0,44.2580909729004,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,29.1382598876953,0.0,0.149364098906517,-0.0248940158635378,6.0,0.0,0.0,1.0,0.0,3.20000004768372,0.0,0.288675129413605,-3.46944695195361e-18,3.0,0.0,0.0,0.0,23.3289813995361,1.0,0.0,2.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,2.0,0.0
InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.0561312772333622,12.5489377975464,0.0408723466098309,0.332309752702713,-0.144942864775658,7.63888883590698,6.0,5.0,1.0,1.0,3.59999990463257,0.0,0.40824830532074,0.081031359732151,2.5,0.0,0.0,0.0,11.7707452774048,1.0,0.0,2.0,7.66418409347534,0.0,0.333333343267441,0.185395404696465,21.7600002288818,0.19001992046833,5.79553556442261,0.0
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%29,0.0144337564706802,18.6221981048584,0.0360260978341103,0.214425042271614,-0.158298835158348,9.09090900421143,2.0,1.0,2.0,3.0,4.13265323638916,0.0,0.78147441148758,-0.0777667835354805,2.84444451332092,0.0,0.0,0.0,16.5023097991943,0.0,0.0,2.0,17.113899230957,0.0,1.5,0.0680413842201233,84.8099975585938,0.184195280075073,4.24583578109741,0.0
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0240562614053488,11.1344566345215,0.0477660782635212,0.1712396889925,-0.0904800891876221,8.10000038146973,5.0,3.0,0.0,3.0,3.40828394889832,0.0,0.6910440325737,0.0512384288012981,1.99111115932465,0.0,0.0,0.0,13.5500202178955,0.0,0.117851130664349,0.0,7.83064794540405,0.0,1.65096366405487,0.0680413842201233,35.25,0.184195280075073,5.85380077362061,0.0
InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.0,16.123348236084,0.0,0.153768226504326,-0.0882842466235161,12.0,0.0,0.0,1.0,0.0,6.50887584686279,1.0,0.810617208480835,-0.135909050703049,5.32544374465942,0.0,1.0,1.0,16.4330615997314,0.0,0.117851130664349,2.0,17.6776180267334,0.333333343267441,0.0,0.0,102.690002441406,0.0,0.81649661064148,2.37841415405273
InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.0,11.6289024353027,0.0,0.157817736268044,-0.112797528505325,9.0,0.0,0.0,1.0,0.0,4.83950614929199,1.0,0.5,-0.083023726940155,3.55555558204651,0.0,0.0,1.0,11.4082860946655,0.0,0.16666667163372,2.0,9.32448959350586,0.0,0.0,0.0,76.75,0.0,0.81649661064148,1.0
InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.150803759694099,15.4944448471069,0.161230936646461,0.227519884705544,-0.0806781351566315,10.5155553817749,6.0,5.0,2.0,1.0,4.24489784240723,2.0,0.941632390022278,0.0758760347962379,2.02040815353394,0.0,0.0,0.0,22.0485763549805,1.0,0.334355771541595,1.0,17.8269233703613,1.0,1.31037068367004,0.383125245571136,23.5499992370605,0.494860619306564,6.64172744750977,0.0
InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,0.0535190440714359,40.8293952941895,0.141539007425308,0.514551281929016,-0.298069924116135,20.3136005401611,4.0,3.0,1.0,3.0,10.222222328186,0.0,1.58041763305664,-0.0740996673703194,6.68244552612305,0.0,0.0,2.0,47.460319519043,2.0,0.232307806611061,4.0,48.7376441955566,0.0,6.06963872909546,0.136082768440247,114.540000915527,0.348461717367172,11.4985065460205,0.0
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,0.080686129629612,20.4944458007812,0.0878422856330872,0.189789593219757,-0.0334065705537796,13.9591836929321,14.0,9.0,0.0,3.0,6.63520431518555,0.0,0.878658592700958,0.0234450977295637,3.36596059799194,0.0,0.0,1.0,30.7133178710938,0.0,0.219821989536285,0.0,24.7133178710938,0.0,4.50879764556885,0.240950956940651,41.4599990844727,0.352613568305969,16.1034393310547,0.0
InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,0.0320750139653683,9.77446937561035,0.0185185186564922,0.0800809487700462,-0.0296673346310854,7.11111116409302,5.0,5.0,1.0,1.0,3.23966932296753,0.0,0.5,0.000553774007130414,2.0,0.0,0.0,0.0,9.66418361663818,1.0,0.16666667163372,0.0,5.66418409347534,0.0,1.0,0.102062076330185,20.2299995422363,0.0589255653321743,4.74510288238525,0.0
InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,0.263788491487503,27.6468143463135,0.357752442359924,0.814444422721863,-0.39625871181488,15.2702331542969,6.0,1.0,2.0,5.0,5.5,0.0,1.71298611164093,-0.382040768861771,2.08284020423889,0.0,0.0,0.0,50.6418380737305,4.0,0.563091933727264,2.0,53.1858177185059,0.0,21.3672943115234,0.661460280418396,71.0599975585938,1.16455733776093,16.7302055358887,0.0
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,62.6835975646973,0.0,0.129209727048874,-0.09635528922081,4.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.577350258827209,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,0.0528985671699047,20.4833354949951,0.0679118558764458,0.464304894208908,-0.300445646047592,12.4567470550537,0.0,2.0,3.0,2.0,5.10416650772095,0.0,1.41068363189697,0.115901544690132,3.02972650527954,0.0,1.0,0.0,26.1480922698975,1.0,0.25,0.0,23.4019985198975,0.0,3.95055055618286,0.20412415266037,,0.446958005428314,3.99735641479492,0.536342144012451
InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.0,14.9738206863403,0.0,0.423558920621872,-0.336556941270828,7.0,0.0,0.0,0.0,0.0,2.34375,0.0,1.20710682868958,-0.152551680803299,2.66666674613953,0.25,0.0,0.0,7.32836771011353,0.0,0.0,0.0,1.0,0.0,0.0,0.0,45.3400001525879,0.0,0.0,0.0
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,27.1382598876953,0.0,0.146240457892418,-0.109680347144604,4.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.577350258827209,0.0,,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.0,15.4944448471069,0.0,0.0618683211505413,-0.0366798937320709,14.0,0.0,0.0,8.0,0.0,11.0769233703613,1.0,0.288675129413605,-0.0256960652768612,11.0,0.0,0.0,1.0,12.9965543746948,0.0,0.0,9.0,10.6644620895386,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,0.58327841758728,29.3122978210449,0.980404198169708,0.850003778934479,-0.452351659536362,17.4156379699707,4.0,0.0,3.0,0.0,5.75,1.0,2.37026929855347,0.0280036497861147,2.19809699058533,0.0680413842201233,0.0,0.0,57.165340423584,3.0,0.983764111995697,2.0,56.5798225402832,0.0,16.2191200256348,1.08718776702881,147.880004882812,2.27339005470276,6.89236164093018,0.333333343267441
InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.136930644512177,15.6221981048584,0.0612372420728207,0.0928518250584602,-0.0431623421609402,6.125,0.0,0.0,0.0,0.0,3.11111116409302,1.0,0.20412415266037,0.0120705673471093,1.79999995231628,0.0,0.0,1.0,10.1100187301636,0.0,0.0,4.0,5.77764797210693,0.0,0.0,0.102062076330185,57.9700012207031,0.0721687823534012,0.0,1.0
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0370370373129845,58.2765197753906,0.251976311206818,0.298728197813034,3.46944695195361e-18,10.0833330154419,0.0,0.0,6.0,0.0,3.3950617313385,0.0,1.15470051765442,-0.0746820494532585,1.5625,0.0,0.0,0.0,90.6973724365234,6.0,0.666666686534882,0.0,69.986946105957,0.0,9.1254653930664,0.0370370373129845,0.0,0.222222223877907,0.0,0.0
InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,0.125863581895828,99.0624465942383,0.273863315582275,1.54294872283936,-0.630253970623016,49.4343185424805,26.0,10.0,0.0,14.0,19.0768928527832,0.0,8.67250442504883,-0.122197970747948,11.0048208236694,1.15470051765442,0.0,2.0,148.746276855469,0.0,2.47303819656372,0.0,164.513732910156,0.0,0.0,0.33791571855545,404.420013427734,0.897162735462189,37.7282447814941,0.0
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0721687823534012,6.71997594833374,0.0,0.126900359988213,-0.0846203714609146,4.16666650772095,0.0,0.0,0.0,0.0,1.63265311717987,0.0,0.288675129413605,0.00833440199494362,0.979591846466064,0.0,0.0,0.0,2.0,1.0,0.0,2.0,0.0,0.0,0.0,0.144337564706802,25.7800006866455,0.0,1.0,0.0
InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.0,8.49444484710693,0.0,0.0585289783775806,-0.0320381671190262,7.0,0.0,0.0,0.0,0.0,4.16666650772095,1.0,0.20412415266037,-0.0203725434839725,2.66666674613953,0.0,0.0,1.0,6.99655437469482,0.0,0.0,2.0,3.66418385505676,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,36.8510131835938,0.0,0.134521722793579,-0.0448405742645264,6.0,0.0,0.0,0.0,0.0,2.22222232818604,0.0,0.666666686534882,0.0448405742645264,3.0,0.0,0.0,0.0,34.8510131835938,0.0,0.333333343267441,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.145334750413895,81.5679016113281,0.269423484802246,0.904663622379303,-0.420519858598709,43.5754089355469,27.0,16.0,0.0,14.0,18.0926647186279,0.0,6.67361116409302,0.0667069405317307,10.9936227798462,0.78147441148758,0.0,3.0,120.709259033203,0.0,1.69048857688904,0.0,123.27668762207,0.0,17.0322761535645,0.413860529661179,243.429992675781,0.846838653087616,40.2944183349609,0.0
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.0226804614067078,15.0978765487671,0.0546201802790165,0.582213878631592,-0.398548871278763,10.0833330154419,0.0,0.0,2.0,0.0,4.296875,0.0,1.18972265720367,-0.252439826726913,3.515625,0.0,0.0,0.0,14.9925518035889,3.0,0.0,1.0,15.2093982696533,0.0,2.38110160827637,0.0680413842201233,44.7599983215332,0.184195280075073,2.30940103530884,0.0
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0240562614053488,9.35998821258545,0.0620014108717442,0.0171017944812775,-0.00756432581692934,7.11111116409302,4.0,3.0,0.0,3.0,2.72222232818604,0.0,0.760079681873322,0.00116423820145428,1.70414197444916,0.0,0.0,0.0,10.498556137085,0.0,0.16666667163372,0.0,4.33237028121948,0.0,1.65096366405487,0.0680413842201233,26.0200004577637,0.20412415266037,5.85380077362061,0.0
InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.0,14.8178520202637,0.0,0.345785915851593,-0.0820218622684479,11.0,0.0,0.0,1.0,0.0,6.69421482086182,1.0,0.492799282073975,0.080247737467289,5.28925609588623,0.0,0.0,1.0,14.3762331008911,1.0,0.0,4.0,13.1549510955811,0.0,0.0,0.0,93.3600006103516,0.0,2.14913988113403,1.0
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,21.1999759674072,0.0,0.28129854798317,-0.241093024611473,5.0,0.0,0.0,0.0,0.0,4.0,0.0,0.0,-0.0687064453959465,4.0,0.0,0.0,0.0,5.90347480773926,0.0,0.0,2.0,8.71275329589844,0.0,0.0,0.0,9.22999954223633,0.0,0.0,0.0
InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.0,14.4033708572388,0.0,0.305188626050949,-0.188027054071426,11.0,0.0,0.0,0.0,0.0,6.69421482086182,1.0,0.402368932962418,-0.0670111775398254,4.44444465637207,0.0,0.0,2.0,15.2938442230225,0.0,0.117851130664349,3.0,14.708324432373,0.0,0.0,0.0,85.4899978637695,0.0,1.31037068367004,1.41421353816986
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%2922,0.03125,456.355377197266,0.319626659154892,0.318356186151505,-0.0405459180474281,19.3263893127441,12.0,0.0,0.0,12.0,7.08692455291748,0.0,2.19666647911072,-0.0133869862183928,3.2544379234314,0.0,0.0,0.0,537.89453125,0.0,1.20315861701965,0.0,493.314270019531,0.0,22.3797340393066,0.0740740746259689,9.22999954223633,0.422748655080795,0.0,0.0
InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.0,13.0433835983276,0.0,0.35296893119812,-0.100357033312321,10.0,0.0,0.0,1.0,0.0,7.11111116409302,0.0,0.288675129413605,0.0137762976810336,7.0,0.0,0.0,1.0,10.3244895935059,0.0,0.0,4.0,7.57763814926147,0.0,0.0,0.0,78.7600021362305,0.0,1.59054148197174,0.0
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,35.1737976074219,0.0,0.62253075838089,-0.606948912143707,11.0,0.0,0.0,0.0,0.0,4.79289960861206,0.0,1.33502495288849,-0.253500878810883,4.44444465637207,0.176776692271233,0.0,0.0,22.4316387176514,0.0,0.0,0.0,22.2203903198242,0.0,0.0,0.0,54.5699996948242,0.0,1.0,0.0
InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.0,9.26891422271729,0.0,0.158046767115593,-0.059879194945097,7.0,0.0,0.0,0.0,0.0,4.16666650772095,1.0,0.288675129413605,0.0271127112209797,3.83999991416931,0.0,0.0,1.0,6.38383531570435,0.0,0.0,2.0,4.21764993667603,0.0,0.0,0.0,52.9000015258789,0.0,0.0,1.0
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,20.4255065917969,0.0,0.0772592276334763,-0.0332078598439693,5.0,1.0,0.0,0.0,0.0,4.0,0.0,0.0,-0.0365978591144085,4.0,0.0,0.0,0.0,5.90347480773926,0.0,0.0,1.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,0.0277777779847383,62.3559684753418,0.0252291187644005,0.501053929328918,-0.214857488870621,14.0625,8.0,4.0,0.0,2.0,6.66666650772095,0.0,1.20719146728516,0.0099865747615695,4.42361116409302,0.0,0.0,0.0,42.4919700622559,0.0,0.232307806611061,0.0,47.0218544006348,0.0,3.71151256561279,0.0833333358168602,63.5999984741211,0.107038088142872,10.4897899627686,0.0
InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.0,10.4944448471069,0.0,0.0672189965844154,-0.0429956614971161,9.0,2.0,0.0,0.0,0.0,6.125,1.0,0.20412415266037,-0.0338809154927731,4.5,0.0,0.0,1.0,9.32892513275146,0.0,0.0,2.0,7.99655437469482,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.0,10.2689142227173,0.0,0.148202463984489,-0.0514361634850502,8.0,0.0,0.0,1.0,0.0,3.9375,1.0,0.696923434734344,0.0180034972727299,5.0,0.0,0.0,1.0,7.55002069473267,1.0,0.0,1.0,6.38383531570435,0.0,0.0,0.0,52.9000015258789,0.0,1.0,1.0
InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.025000000372529,13.4033708572388,0.032566886395216,0.327274858951569,-0.223497062921524,8.10000038146973,0.0,0.0,1.0,0.0,3.40828394889832,1.0,0.6910440325737,-0.232845887541771,1.99111115932465,0.0,0.0,2.0,15.40456199646,0.0,0.117851130664349,2.0,10.4862394332886,0.0,0.5,0.0680413842201233,82.3300018310547,0.184195280075073,2.14913988113403,1.41421353816986
InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.0277777779847383,22.2071990966797,0.0453859269618988,0.261200189590454,-0.227284252643585,11.0769233703613,6.0,4.0,0.0,2.0,5.02422142028809,1.0,1.0618349313736,-0.0961920469999313,3.70370364189148,0.0,0.0,0.0,20.730676651001,0.0,0.235702261328697,0.0,13.1144771575928,0.0,0.965489387512207,0.0833333358168602,32.3400001525879,0.142258897423744,6.29469060897827,0.5
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,18.4255065917969,0.0,0.104592353105545,-0.0697282329201698,3.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.0,27.5067100524902,0.0,0.571073532104492,-0.34615957736969,17.0,0.0,0.0,4.0,0.0,7.43801641464233,1.0,3.32544445991516,0.00148752145469189,12.25,0.70710676908493,0.0,1.0,20.8196353912354,0.0,0.0,6.0,19.8196353912354,0.0,0.0,0.0,32.6699981689453,0.0,0.0,1.0
InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,0.0481125228106976,25.8178520202637,0.0652146935462952,0.773589551448822,-0.5117227435112,18.3402652740479,10.0,6.0,0.0,6.0,9.33333301544189,0.0,1.0,0.190553590655327,4.75,0.0,0.0,2.0,37.7642250061035,0.0,0.25,0.0,35.9856605529785,0.0,5.26933193206787,0.136082768440247,77.3199996948242,0.271017521619797,16.784143447876,0.0
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%29,0.115754850208759,22.3122978210449,0.145443856716156,0.764472544193268,-0.429035246372223,13.4320983886719,0.0,0.0,3.0,0.0,5.32544374465942,1.0,1.34810972213745,-0.234380409121513,2.55999994277954,0.0,0.0,0.0,35.1358375549316,5.0,0.437684178352356,2.0,29.1673641204834,0.0,5.9316611289978,0.326092690229416,141.300003051758,0.601661562919617,4.27112150192261,1.0
InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.0333333350718021,12.8544330596924,0.114907123148441,0.157453954219818,-0.0850270092487335,9.09090900421143,0.0,0.0,2.0,0.0,3.59999990463257,2.0,0.867978751659393,0.0512915141880512,1.9753086566925,0.0,0.0,1.0,16.6889133453369,2.0,0.272165536880493,2.0,10.5227279663086,0.333333343267441,0.5,0.0555555559694767,35.9099998474121,0.205950379371643,2.30940103530884,1.0
InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.0,8.90892601013184,0.0,0.0654371082782745,0.00733331497758627,7.0,0.0,0.0,2.0,0.0,3.06122446060181,0.0,0.569035589694977,-0.0162322614341974,2.66666674613953,0.0,1.0,0.0,7.49455308914185,1.0,0.235702261328697,1.0,2.66418385505676,0.0,0.0,0.0,34.1399993896484,0.0,1.0,0.0
InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,0.137000188231468,25.268913269043,0.149133294820786,0.333959251642227,-0.116292379796505,17.8111991882324,12.0,10.0,3.0,2.0,8.39273357391357,2.0,1.07653844356537,-0.0513858273625374,3.81944441795349,0.0,0.0,0.0,41.7613372802734,1.0,0.433583050966263,3.0,42.7606887817383,1.0,4.68954133987427,0.451859205961227,40.6199989318848,0.63146436214447,18.2539119720459,0.0
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,0.148728296160698,27.0978755950928,0.193665519356728,0.378451496362686,-0.21822714805603,17.4156379699707,14.0,12.0,0.0,6.0,6.95749998092651,0.0,1.80543994903564,-0.0209609065204859,3.02140307426453,0.0680413842201233,0.0,0.0,48.317195892334,0.0,0.611773610115051,0.0,47.9851036071777,0.0,6.37087631225586,0.492833852767944,66.7600021362305,0.861536383628845,25.5196952819824,0.0
InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,0.111281804740429,26.89111328125,0.113859154284,0.438662737607956,-0.223808884620667,13.4320983886719,0.0,3.0,4.0,4.0,5.76000022888184,1.0,1.44570577144623,0.246934324502945,3.48444437980652,0.0,1.0,0.0,28.0728435516357,0.0,0.25,0.0,30.5556964874268,0.125,2.52506470680237,0.287457466125488,115.360000610352,0.464041620492935,5.69378614425659,1.24957597255707
InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.0340206921100616,7.54893827438354,0.0,0.272486239671707,-0.140153273940086,4.16666650772095,0.0,0.0,2.0,0.0,1.25,0.0,0.577350258827209,-0.0263363141566515,0.75,0.0,0.0,0.0,2.33209204673767,1.0,0.0,1.0,1.33209192752838,0.0,0.5,0.16666667163372,26.2999992370605,0.0,2.0,0.0
InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.0,12.2689142227173,0.0,0.199586123228073,-0.055811945348978,10.0,2.0,0.0,0.0,0.0,5.76000022888184,1.0,0.61237245798111,0.0163557380437851,5.53086423873901,0.0,0.0,1.0,10.8823909759521,0.0,0.0,2.0,10.8821125030518,0.0,0.0,0.0,49.7400016784668,0.0,1.31037068367004,1.0
InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,0.0544982254505157,22.592321395874,0.0521887913346291,0.514703989028931,-0.246210396289825,14.4099721908569,1.0,5.0,6.0,3.0,6.43787002563477,0.0,1.34020686149597,0.0113497218117118,3.75,0.0,1.0,0.0,26.5383224487305,0.0,0.370790809392929,0.0,27.8153190612793,0.0,4.11402320861816,0.234708055853844,116.180000305176,0.339345902204514,10.751633644104,0.0
InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,0.0320750139653683,16.268913269043,0.0185185186564922,0.149289771914482,-0.0553907789289951,12.0714282989502,5.0,5.0,2.0,1.0,5.77777767181396,1.0,0.787269115447998,0.0253563448786736,3.27272725105286,0.0,0.0,1.0,21.7124824523926,2.0,0.343418926000595,0.0,17.7124824523926,0.0,2.38110160827637,0.102062076330185,52.9000015258789,0.0589255653321743,5.88526725769043,1.0
InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0240562614053488,16.8178520202637,0.0455728359520435,0.113428935408592,0.00162364356219769,11.0769233703613,5.0,3.0,0.0,3.0,4.48148155212402,0.0,1.13128232955933,0.00485660415142775,2.47933888435364,0.0,2.0,0.0,22.6538467407227,0.0,0.429300367832184,0.0,20.6774616241455,0.25,2.38110160827637,0.0680413842201233,68.2799987792969,0.146608799695969,4.58575630187988,0.0
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0320750139653683,7.35998821258545,0.0185185186564922,0.0153829231858253,-0.00502963690087199,5.14285707473755,6.0,5.0,0.0,1.0,2.34375,,0.288675129413605,-0.000180991701199673,1.5,0.0,,,5.33237028121948,0.0,0.0,0.0,1.16618525981903,0.0,0.0,0.102062076330185,26.0200004577637,0.102062076330185,3.04182171821594,0.0
InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.0735306888818741,35.1815376281738,0.0750136449933052,0.564009070396423,-0.52638852596283,16.3718814849854,6.0,5.0,0.0,1.0,7.85204076766968,1.0,1.46423423290253,-0.378824293613434,4.76470565795898,0.176776692271233,0.0,0.0,41.8908805847168,1.0,0.0833333358168602,3.0,42.8579940795898,0.0,0.333333343267441,0.253436774015427,69.3899993896484,0.244929805397987,5.09195375442505,1.41421353816986
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%2C5-8H2,0.0758903026580811,19.0978755950928,0.0782360136508942,0.666455984115601,-0.286281794309616,11.1111106872559,6.0,4.0,2.0,2.0,5.10416650772095,0.0,0.81649661064148,0.11322183907032,3.76923084259033,0.0,0.0,0.0,20.5414905548096,2.0,0.0,4.0,17.1028366088867,0.0,1.53261888027191,0.25,43.5200004577637,0.353553384542465,10.8086843490601,0.0
InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,0.0748838111758232,23.89111328125,0.0663094148039818,0.306486457586288,-0.209602192044258,12.0714282989502,0.0,0.0,0.0,0.0,5.77777767181396,0.0,0.992799282073975,-0.178969472646713,3.96000003814697,0.0,1.0,1.0,24.4680519104004,0.0,0.16666667163372,1.0,22.2126979827881,0.0,1.19055080413818,0.151374712586403,131.570007324219,0.232307806611061,2.22550916671753,0.721124768257141
InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.0,45.8865509033203,0.0,0.72691822052002,-0.600496709346771,14.0,0.0,0.0,0.0,0.0,8.31999969482422,0.0,0.926776707172394,-0.0550851002335548,7.03999996185303,0.176776692271233,0.0,0.0,31.5213031768799,0.0,0.0,6.0,37.8250007629395,0.0,0.0,0.0,54.5699996948242,0.0,0.0,0.0
InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,3.77446913719177,0.0,0.181732878088951,-0.0908664390444756,1.33333337306976,0.0,0.0,0.0,0.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,12.5299997329712,0.0,0.0,0.0
InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.0,12.4877414703369,0.0,0.10820547491312,-0.0777033120393753,6.0,1.0,0.0,0.0,0.0,5.0,0.0,0.0,-0.00359480432234704,5.33333349227905,0.0,0.0,1.0,4.83597040176392,0.0,0.0,1.0,3.66978526115417,0.0,0.0,0.0,44.4500007629395,0.0,0.0,0.0
InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,0.0801875367760658,42.9889869689941,0.0944978967308998,0.396994560956955,-0.116567030549049,24.638671875,18.0,11.0,0.0,7.0,10.7448015213013,0.0,3.19487428665161,-0.116598188877106,6.75,0.288675129413605,2.0,0.0,59.4565315246582,0.0,0.783269762992859,0.0,60.392936706543,0.25,5.76800155639648,0.23814482986927,155.089996337891,0.329094469547272,19.1076068878174,0.679617702960968