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

SMILES,PPSA-1,WPSA-1,WNSA-1,apol,bpol,FPSA-3,RNCG,RNCS,nHBAcc,RPCG,THSA,PNSA-1,RPCS
InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,277.026947021484,137.075897216797,107.76171875,29.5131378173828,16.8428630828857,0.0355176627635956,0.208062425255775,3.68558740615845,4.0,0.194940939545631,383.036682128906,217.783737182617,0.324923366308212
InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,355.410339355469,168.261749267578,55.8737640380859,34.357479095459,21.522518157959,0.0277400631457567,0.296509265899658,9.94732284545898,2.0,0.252203226089478,439.315338134766,118.019180297852,0.142766132950783
InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,190.166198730469,66.2682189941406,55.1667976379395,15.5491724014282,6.11282777786255,0.0614781901240349,0.462030112743378,17.3160514831543,1.0,0.294157326221466,251.881210327148,158.30908203125,11.2121858596802
InChI%3D1S%2FC8H8Cl2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H%2C5-6H2,175.572418212891,65.1539001464844,72.5569686889648,23.7743434906006,9.58565616607666,0.0280855838209391,0.272316128015518,19.3184757232666,0.0,0.119826190173626,371.094146728516,195.521728515625,0.406984210014343
InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,275.128814697266,115.257415771484,60.2379417419434,24.2747230529785,12.6852769851685,0.039291687309742,0.3874451816082,3.00114631652832,1.0,0.174585074186325,411.175659179688,143.792861938477,2.44862174987793
InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,196.456939697266,57.6578598022461,28.4776554107666,18.4563446044922,8.74565601348877,0.0444167479872704,0.574418127536774,19.6796073913574,0.0,0.347115725278854,237.681579589844,97.0315856933594,7.47925901412964
InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,471.226989746094,265.861602783203,52.4488830566406,33.0714454650879,24.0505542755127,0.0328545272350311,0.457969725131989,14.3597459793091,1.0,0.242723405361176,505.292938232422,92.963134765625,6.6850757598877
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,157.854202270508,52.3871154785156,57.7507629394531,19.1667575836182,7.15524196624756,0.0466584675014019,0.360040187835693,12.017144203186,1.0,0.219104617834091,269.727172851562,174.016067504883,1.91458201408386
InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,215.898559570312,71.9436416625977,39.0978660583496,21.9831371307373,10.1368627548218,0.0426228456199169,0.384555906057358,7.66777372360229,2.0,0.202815592288971,272.223083496094,117.330352783203,1.37770783901215
InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,487.378601074219,310.921203613281,96.053810119629,44.5110664367676,36.6909332275391,0.0306739639490843,0.166259571909904,0.677088379859924,6.0,0.140999615192413,553.075439453125,150.567321777344,0.0
InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,102.890953063965,33.822265625,74.2342681884766,19.9639644622803,10.6560354232788,0.030651917681098,0.304477363824844,2.08048272132874,2.0,0.168964266777039,317.321441650391,225.828582763672,0.0
InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,459.201629638672,237.220855712891,29.6486263275146,37.9250335693359,27.1949672698975,0.0244749262928963,0.377928704023361,13.4537258148193,1.0,0.163515761494637,480.995544433594,57.3924980163574,0.673647880554199
InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,,,,58.658203125,35.765796661377,,,,6.0,,,,
InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,319.420318603516,130.103591918945,35.7991256713867,14.5099296569824,10.9320697784424,0.046157244592905,0.726159512996674,37.7206840515137,1.0,0.384863525629044,309.573486328125,87.8912582397461,17.6239166259766
InChI%3D1S%2FC20H34O%2Fc1-7-19%285%2C21%2914-11-16-15%282%299-10-17-18%283%2C4%2912-8-13-20%2816%2C17%296%2Fh7%2C16-17%2C21H%2C1-2%2C8-14H2%2C3-6H3%2Ft16-%2C17%3F%2C19%2B%2C20%2B%2Fm0%2Fs1,507.413421630859,317.695007324219,74.3147583007812,58.6729621887207,37.1690368652344,0.0328346267342567,0.293146342039108,5.99420499801636,1.0,0.160423412919044,585.815551757812,118.693412780762,3.18335843086243
InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,346.037109375,154.970413208008,45.5932426452637,26.3526878356934,20.3653125762939,0.0262614116072655,0.377485722303391,5.20317649841309,2.0,0.308752775192261,375.441589355469,101.806228637695,2.26239705085754
InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,271.559844970703,97.775047302246,31.8607425689697,13.1763439178467,9.70365619659424,0.040859293192625,0.72569751739502,38.564697265625,1.0,0.286775320768356,306.908142089844,88.4898452758789,17.6946830749512
InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,174.979156494141,68.6499710083008,85.2746429443359,19.8869647979736,10.0330352783203,0.0517424531280994,0.298063278198242,13.9635887145996,1.0,0.417248457670212,332.307556152344,217.353118896484,5.49807643890381
InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,235.94303894043,108.582206726074,103.206611633301,28.3703441619873,13.0676555633545,0.0387931913137436,0.332711577415466,5.10715866088867,0.0,0.132301107048988,348.088928222656,224.262161254883,1.01520872116089
InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,,,,35.6118965148926,25.0881042480469,,,,6.0,,,,
InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,250.598556518555,92.2666473388672,43.2935981750488,27.7879295349121,10.9320697784424,0.0345672890543938,0.122065909206867,1.60462176799774,0.0,0.124977208673954,368.18505859375,117.58650970459,2.87810659408569
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,218.285842895508,71.8294830322266,36.4520378112793,20.216344833374,10.6616563796997,0.036895327270031,0.604933142662048,14.3335371017456,0.0,0.138233885169029,305.367156982422,110.775733947754,0.908579349517822
InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,360.722106933594,143.89860534668,15.2370939254761,27.8490676879883,20.110933303833,0.0342067256569862,0.464744687080383,10.6628437042236,1.0,0.166492521762848,375.974700927734,38.1960411071777,2.82129716873169
InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,160.77702331543,61.5043525695801,84.8358764648438,19.9619655609131,7.68003511428833,0.048646055161953,0.364716380834579,12.7237176895142,1.0,0.2204759567976,277.478942871094,221.767395019531,5.3699951171875
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,201.072494506836,59.4881210327148,28.0415210723877,16.3275508880615,6.9924488067627,0.0533444955945015,0.526972889900208,10.305700302124,1.0,0.216230019927025,276.297668457031,94.7815856933594,6.52462720870972
InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,246.926300048828,78.4993286132812,22.5648365020752,18.9879302978516,10.9320697784424,0.0278445929288864,0.243879184126854,2.39293766021729,0.0,0.164927110075951,317.905914306641,70.979606628418,4.84524154663086
InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,,,,30.6483097076416,16.6116905212402,,,,2.0,,,,
InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,280.049560546875,116.25756072998,56.0771102905273,34.0294799804688,23.4725189208984,0.0305624417960644,0.251945078372955,4.85037422180176,4.0,0.157146871089935,349.565032958984,135.082565307617,0.296523451805115
InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,257.823272705078,91.0530624389648,33.6694564819336,24.6435165405273,13.118483543396,0.0328042283654213,0.535645842552185,15.4223852157593,0.0,0.324218541383743,310.630828857422,95.3374786376953,4.45404672622681
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,240.599533081055,81.4841384887695,33.2140731811523,19.4211368560791,9.17886257171631,0.0426071174442768,0.507396936416626,10.0125293731689,1.0,0.208197668194771,318.938110351562,98.0717163085938,4.95579671859741
InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,158.597152709961,64.0140762329102,98.9006042480469,19.4371719360352,6.88482809066772,0.041204322129488,0.38908514380455,11.8563528060913,0.0,0.236822351813316,334.772766113281,245.029769897461,9.08965682983398
InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,296.639465332031,322.943634033203,116.566329956055,30.8306884765625,17.4913120269775,0.0397960878908634,0.197471350431442,4.4708890914917,0.0,0.13281612098217,550.073669433594,102.417526245117,0.551349222660065
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,36.6341133117676,10.1625137329102,66.7914505004883,13.5735864639282,3.86641407012939,0.0108332904055715,0.25,14.4848365783691,0.0,0.354643374681473,277.40576171875,240.771667480469,0.0
InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,215.817398071289,64.6165161132812,25.026029586792,8.32275772094727,6.559241771698,0.041725505143404,0.904455125331879,32.2230758666992,1.0,0.478992462158203,235.969177246094,83.5862503051758,13.3195419311523
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,145.164459228516,56.0158233642578,92.8862838745117,20.8671722412109,4.97282791137695,0.0349247790873051,0.398700773715973,14.4083023071289,1.0,0.164421781897545,349.740234375,240.713897705078,4.97952747344971
InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,214.885070800781,77.5330276489258,52.6519889831543,26.2983436584473,10.6616563796997,0.0331527143716812,0.342278242111206,14.1049156188965,2.0,0.224318832159042,286.367858886719,145.926544189453,1.43912303447723
InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,153.302124023438,59.7743797302246,92.257194519043,18.6351718902588,6.88482809066772,0.0263845212757587,0.203294321894646,9.14176559448242,0.0,0.203030183911324,389.912261962891,236.610137939453,1.40470564365387
InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,336.691223144531,175.835266113281,96.904441833496,31.7538948059082,27.0001049041748,0.0238357093185186,0.167289659380913,1.51025760173798,7.0,0.197788462042809,398.959564208984,185.553649902344,0.111963249742985
InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,246.075256347656,90.3721313476562,44.5033950805664,31.4538955688477,18.6461048126221,0.0182122252881527,0.416658699512482,14.6070051193237,1.0,0.223426312208176,332.196563720703,121.178779602051,0.0
InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,211.035598754883,100.865699768066,127.576095581055,35.5119285583496,11.7720699310303,0.03689269348979,0.301302284002304,4.15308141708374,0.0,0.18223349750042,401.707397460938,266.920257568359,5.44639158248901
InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,398.157867431641,186.119918823242,32.3919944763184,29.9778594970703,21.8641395568848,0.0356503427028656,0.488007932901382,15.5378656387329,1.0,0.258643597364426,407.827911376953,69.2947158813477,7.18648862838745
InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,298.762329101562,112.154495239258,28.7684497833252,21.92551612854,15.9924840927124,0.0344055369496346,0.385390371084213,0.779259085655212,2.0,0.352478742599487,329.865051269531,76.6347274780273,2.84884023666382
InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,281.044647216797,95.5098724365234,19.9805221557617,29.0706882476807,18.449312210083,0.0218209661543369,0.493609577417374,20.0177955627441,1.0,0.230346888303757,299.284881591797,58.7941207885742,0.0
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,193.487945556641,74.4532318115234,73.6141128540039,19.1599655151367,7.68003511428833,0.04456527531147,0.4180548787117,19.5730171203613,1.0,0.210457667708397,337.975952148438,191.307266235352,9.42490100860596
InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,161.453475952148,61.5456123352051,83.7656707763672,21.2727584838867,7.84924221038818,0.049938015639782,0.381090223789215,13.8267431259155,2.0,0.24265168607235,288.06640625,219.743682861328,4.52518367767334
InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,266.501342773438,92.3708419799805,27.7645587921143,14.1479301452637,9.61207008361816,0.0484723784029484,0.466913968324661,17.533483505249,2.0,0.168452322483063,290.528106689453,80.1042022705078,3.11908912658691
InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,240.421432495117,110.283584594727,100.13077545166,31.406343460083,12.3136558532715,0.0389411970973015,0.311814188957214,10.887020111084,2.0,0.210690677165985,395.637847900391,218.288024902344,4.43275213241577
InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,154.28450012207,51.0637474060059,58.4782829284668,16.8759651184082,5.88603496551514,0.0490374006330967,0.534971296787262,15.8600254058838,0.0,0.325246334075928,263.230682373047,176.68684387207,12.389988899231
InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,495.029876708984,342.458892822266,136.120544433594,46.0374450683594,29.7985534667969,0.030120175331831,0.18797579407692,3.16917562484741,4.0,0.177267998456955,614.408935546875,196.764465332031,0.735878825187683
InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,,,,28.233585357666,0.86641401052475,,,,3.0,,,,
InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,302.115783691406,112.588157653809,26.2914943695068,28.7018947601318,18.3781051635742,0.0332689471542835,0.423399031162262,0.523745477199554,1.0,0.0979548022150993,371.428588867188,70.5498275756836,1.05097603797913
InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3,410.060028076172,218.270645141602,65.0614776611328,37.6638603210449,27.6121406555176,0.0324518084526062,0.216476455330849,0.99256557226181,4.0,0.198368266224861,410.846221923828,122.2294921875,1.57208037376404
InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,172.331481933594,56.4910926818848,50.9649238586426,15.5491724014282,6.11282777786255,0.0543090850114822,0.46602588891983,13.6567735671997,1.0,0.284510135650635,237.668655395508,155.473373413086,10.8381767272949
InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,526.615356445312,324.265380859375,54.8872833251953,43.3169975280762,31.0430030822754,0.0301253963261843,0.338333487510681,7.94190073013306,1.0,0.121206320822239,592.280151367188,89.1383743286133,2.79126667976379
InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,242.883407592773,94.7494812011719,57.4306640625,25.3539295196533,13.4440698623657,0.0357355996966362,0.34218618273735,3.90777492523193,1.0,0.145012110471725,359.303009033203,147.219329833984,0.811757504940033
InChI%3D1S%2FC17H19NO3%2Fc19-17%2818-10-4-1-5-11-18%297-3-2-6-14-8-9-15-16%2812-14%2921-13-20-15%2Fh2-3%2C6-9%2C12H%2C1%2C4-5%2C10-11%2C13H2%2Fb6-2-%2C7-3-,483.394409179688,353.246215820312,180.766738891602,46.0950660705566,27.5409336090088,0.0426174439489841,0.199881196022034,5.00361061096191,2.0,0.14341676235199,603.685485839844,247.367492675781,4.05021715164185
InChI%3D1S%2FC3H8O%2Fc1-3%282%294%2Fh3-4H%2C1-2H3,194.784637451172,46.8559875488281,11.0096569061279,11.4163436889648,8.74565601348877,0.0389890000224113,0.833637833595276,26.5662460327148,1.0,0.445614516735077,189.084808349609,45.7681541442871,8.73410415649414
InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,437.839569091797,202.551223754883,11.4615592956543,40.2234115600586,30.1765880584717,0.0304228719323874,0.368350714445114,0.716022372245789,1.0,0.142149403691292,460.671295166016,24.7755813598633,2.61633729934692
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,170.943710327148,69.1557083129883,94.5070266723633,19.5181713104248,8.64182758331299,0.0509583167731762,0.272688388824463,17.058557510376,1.0,0.443430304527283,329.384643554688,233.608795166016,5.59205913543701
InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,227.713958740234,67.2945175170898,20.0388164520264,10.8847579956055,9.43324184417725,0.0356814861297607,0.545291900634766,14.7683582305908,2.0,0.440886080265045,221.298431396484,67.8081741333008,2.82851576805115
InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,229.75959777832,77.1109390258789,35.5269966125488,17.2279300689697,10.9320697784424,0.0252117197960615,0.250435680150986,5.55248403549194,0.0,0.140902906656265,335.615753173828,105.856163024902,3.55968356132507
InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,124.072486877441,51.8313217163086,122.68399810791,26.9223785400391,11.1196212768555,0.0356008671224117,0.477038651704788,11.9552564620972,1.0,0.29011145234108,320.906005859375,293.677825927734,2.88161897659302
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,183.0625,60.146411895752,47.8030891418457,13.64075756073,7.39924192428589,0.0254057105630636,0.449470728635788,31.5396366119385,0.0,0.199925646185875,328.556701660156,145.494186401367,2.70986580848694
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,167.065704345703,43.2315902709961,23.7303104400635,14.5607576370239,6.559241771698,0.0398719720542431,0.16666667163372,2.26430296897888,0.0,0.16666667163372,258.769989013672,91.7042694091797,5.38303184509277
InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,301.803314208984,127.174621582031,50.3885498046875,24.2171020507812,15.3048982620239,0.0365059450268745,0.46796640753746,13.073935508728,1.0,0.260540932416916,373.689697265625,119.579139709473,5.14698314666748
InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,261.960113525391,89.8541488647461,27.7996501922607,22.4571018218994,16.2628974914551,0.0249474141746759,0.527802407741547,23.5388813018799,1.0,0.214147835969925,298.409088134766,81.0468902587891,1.3671361207962
InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,271.449981689453,109.78116607666,53.7784614562988,25.7159309387207,15.7220697402954,0.052754133939743,0.265454649925232,10.6367044448853,1.0,0.160900101065636,268.655822753906,132.97509765625,3.47045373916626
InChI%3D1S%2F4C4H9.Sn%2Fc4%2A1-3-4-2%3B%2Fh4%2A1%2C3-4H2%2C2H3%3B,,,,65.1988906860352,71.8611068725586,,,,0.0,,,,
InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,208.04362487793,74.1573715209961,52.8999900817871,19.9695510864258,8.07244873046875,0.0395186766982079,0.560090601444244,19.6672668457031,0.0,0.338468432426453,299.745513916016,148.407440185547,7.30791234970093
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,38.7774314880371,13.4338865280151,106.583801269531,15.0867929458618,3.19320702552795,0.0154480198398232,0.225695297122002,15.7917985916138,0.0,0.500237584114075,331.749176025391,307.658264160156,0.283172369003296
InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,261.306030273438,74.5916366577148,6.89407062530518,20.7615165710449,17.078483581543,0.0380223542451859,0.5,5.90521240234375,2.0,0.0734926536679268,261.306030273438,24.150993347168,1.55589830875397
InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,265.705047607422,123.996116638184,93.7831726074219,30.1939296722412,12.8480701446533,0.0571691244840622,0.285271525382996,10.0496463775635,0.0,0.172388166189194,318.607238769531,200.963241577148,6.6127462387085
InChI%3D1S%2FC6H14N2O%2Fc9-6-5-8-3-1-7-2-4-8%2Fh7%2C9H%2C1-6H2,300.085845947266,103.38809967041,15.3117227554321,22.897102355957,17.9448986053467,0.0620574094355106,0.391884118318558,9.1292200088501,3.0,0.208441555500031,259.713104248047,44.4425582885742,8.41535568237305
InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,331.476776123047,141.139923095703,40.1582946777344,30.0286884307861,17.4913120269775,0.0304385107010603,0.108760438859463,0.779844164848328,0.0,0.103349797427654,425.791290283203,94.3145065307617,2.07596874237061
InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,193.444030761719,67.2986755371094,53.7339286804199,19.6915512084961,7.65244913101196,0.0681085959076881,0.304292470216751,6.63808298110962,2.0,0.185684844851494,212.836059570312,154.453369140625,3.2368905544281
InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,230.1240234375,72.4092864990234,26.5974292755127,16.2699298858643,11.8900699615479,0.0199834778904915,0.718521237373352,32.53564453125,1.0,0.317218124866486,269.371948242188,84.529312133789,0.418995469808578
InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,327.323333740234,164.459899902344,87.984733581543,37.6771011352539,19.682897567749,0.036285188049078,0.276937991380692,11.7514505386353,1.0,0.0669617801904678,460.005187988281,175.115371704102,1.25913190841675
InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,356.231353759766,139.677993774414,14.0637159347534,27.8490676879883,20.110933303833,0.0330115407705307,0.471219152212143,8.6324577331543,1.0,0.170452907681465,373.779693603516,35.8677597045898,2.52641439437866
InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,227.798645019531,72.0328216552734,27.957633972168,21.7467231750488,15.2312774658203,0.028971066698432,0.606658339500427,7.01443815231323,1.0,0.118422865867615,304.650268554688,88.4140243530273,0.0
InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,95.2642822265625,24.0204200744629,39.5567207336426,7.99337911605835,6.88862085342407,0.0481107644736767,0.433564394712448,15.3601922988892,1.0,0.461804836988449,181.786651611328,156.880798339844,0.0
InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,308.337097167969,128.528884887695,45.2311553955078,30.8306884765625,17.4913120269775,0.0390076339244843,0.453823357820511,9.12460803985596,1.0,0.24506214261055,376.342742919922,108.508239746094,4.99841690063477
InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,157.765319824219,52.3559494018555,57.7749061584473,17.6779651641846,5.88603496551514,0.0602402091026306,0.392114788293839,10.887809753418,0.0,0.238836407661438,210.492492675781,174.094375610352,5.02465677261353
InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,248.120895385742,75.8123779296875,17.5460586547852,17.2279300689697,10.9320697784424,0.0315608456730843,0.217903792858124,1.27461719512939,0.0,0.153654783964157,305.546142578125,57.425235748291,3.17141485214233
InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,186.543579101562,55.3716125488281,32.7360572814941,10.0827579498291,6.559241771698,0.0497853569686413,0.701161861419678,23.5026817321777,1.0,0.376232892274857,235.922637939453,110.285781860352,10.3039264678955
InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2,304.247497558594,150.894821166992,95.0822372436523,38.1946868896484,26.9053115844727,0.0421389415860176,0.237717106938362,0.917176425457,4.0,0.280326962471008,471.259033203125,191.713226318359,5.84297275543213
InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,306.109161376953,110.991104125977,20.4779949188232,28.6510677337646,22.7509326934814,0.0286535359919071,0.443527340888977,15.8015756607056,2.0,0.235910564661026,323.530700683594,56.4775161743164,0.808917820453644
InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,327.47412109375,141.103881835938,44.5585021972656,27.7371025085449,17.2208976745605,0.0325188487768173,0.467953950166702,2.78530073165894,0.0,0.102309085428715,424.933502197266,103.41145324707,0.598451793193817
InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,184.966659545898,68.6012725830078,68.9540557861328,24.2035503387451,11.8164491653442,0.0418389327824116,0.311620384454727,9.5046911239624,1.0,0.190625265240669,266.109985351562,185.917861938477,2.24767231941223
InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,336.132019042969,153.727920532227,55.435489654541,32.0658950805664,19.3361053466797,0.0506254658102989,0.315648287534714,8.70164680480957,2.0,0.191249772906303,339.310607910156,121.211837768555,6.9343409538269
InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,250.438858032227,89.7295379638672,38.6416015625,25.0767230987549,12.3232774734497,0.0402850732207298,0.359585016965866,6.915696144104,2.0,0.192894145846367,301.920318603516,107.850318908691,0.837144017219543
InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,287.277130126953,108.159202575684,33.5914001464844,23.316722869873,13.3452768325806,0.0592411905527115,0.472192406654358,15.0477561950684,2.0,0.250268638134003,270.348693847656,89.220703125,11.5878000259399
InChI%3D1S%2FC14H18O4%2Fc1-3-17-13%2815%2912%2814%2816%2918-4-2%2910-11-8-6-5-7-9-11%2Fh5-9%2C12H%2C3-4%2C10H2%2C1-2H3,387.280334472656,222.09748840332,106.78173828125,39.8502731323242,25.4257259368896,0.0325441062450409,0.19729195535183,0.13484762609005,4.0,0.17197597026825,483.827697753906,186.199600219727,0.551658034324646
InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,373.529449462891,186.856582641602,63.3893928527832,26.3526878356934,20.3653125762939,0.0236970726400614,0.375631362199783,4.85668992996216,2.0,0.310881644487381,435.074462890625,126.716468811035,1.63272702693939
InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,261.154663085938,97.1249923706055,41.1890830993652,22.3519306182861,14.7640695571899,0.0398875772953033,0.428198307752609,9.32886981964111,0.0,0.0925065875053406,330.184478759766,110.751327514648,0.523657321929932
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,134.582824707031,34.6953773498535,31.7651863098145,8.74917221069336,4.37282800674438,0.0604346804320812,0.662332355976105,25.162540435791,1.0,0.364921301603317,196.270797729492,123.216651916504,8.5894660949707
InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,311.725891113281,130.730621337891,45.1463050842285,31.26389503479,19.3361053466797,0.036768451333046,0.344407230615616,18.2434883117676,2.0,0.173381194472313,365.345855712891,107.650924682617,2.70994448661804
InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,438.582641601562,239.888305664062,59.2798080444336,56.807788848877,33.7542114257812,0.0269638318568468,0.240299105644226,7.15824460983276,2.0,0.192416131496429,473.461364746094,108.379997253418,0.108922101557255
InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,214.792129516602,84.5834426879883,70.48876953125,24.0211372375488,10.2588634490967,0.0318185351788998,0.278834581375122,19.5005855560303,0.0,0.122726194560528,393.792083740234,178.999969482422,0.32420414686203
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,141.455963134766,46.1474456787109,60.2797927856445,7.45358610153198,3.0264139175415,0.0444391779601574,0.5,41.0836524963379,0.0,0.500762104988098,326.231872558594,184.775909423828,26.646110534668
InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,248.14860534668,91.969367980957,45.3913955688477,26.4611377716064,11.158863067627,0.0422824919223785,0.398590117692947,1.65601086616516,1.0,0.126062422990799,525.64013671875,122.473518371582,0.144861474633217
InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29,382.606384277344,191.487777709961,58.9948844909668,35.159481048584,21.8205184936523,0.0405928306281567,0.262967467308044,5.9238109588623,2.0,0.228908434510231,419.586364746094,117.876029968262,1.16621553897858
InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,295.151641845703,128.54524230957,61.1347732543945,33.639102935791,24.4208984375,0.0358642339706421,0.254357188940048,3.71575284004211,4.0,0.205971166491508,348.544250488281,140.371032714844,0.241575598716736
InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,198.680541992188,85.8106536865234,100.729248046875,24.5687580108643,11.10924243927,0.0308508072048426,0.301402568817139,4.30896902084351,2.0,0.282447218894958,384.278045654297,233.222106933594,2.23841118812561
InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,217.2490234375,88.0211944580078,76.135612487793,20.0339641571045,5.88603496551514,0.0533932819962502,0.385465145111084,6.93661308288574,2.0,0.197033479809761,328.144592285156,187.913681030273,10.6083002090454
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,92.359619140625,22.0430717468262,34.9182357788086,10.5471715927124,5.21282815933228,0.0202728249132633,0.5,36.5765151977539,0.0,0.198054999113083,238.665679931641,146.306060791016,0.336342394351959
InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,158.923034667969,55.4659881591797,66.343147277832,18.5261726379395,6.95382785797119,0.0446664728224277,0.395281612873077,15.8275833129883,1.0,0.205633968114853,269.917144775391,190.088623046875,8.11597347259521
InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,366.764312744141,177.422607421875,56.5924263000488,32.8102722167969,25.4257259368896,0.0293604880571365,0.237101957201958,2.54565262794495,4.0,0.196231469511986,394.942321777344,116.986686706543,0.629463970661163
InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,285.977172851562,128.998565673828,74.4745407104492,23.2115516662598,11.1864490509033,0.0533295795321465,0.311341047286987,4.66385221481323,3.0,0.289427250623703,327.112030029297,165.102752685547,2.54858708381653
InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,273.73828125,89.3656997680664,17.2130451202393,21.1235160827637,13.118483543396,0.0465578697621822,0.640988647937775,14.9687948226929,1.0,0.34344345331192,266.322357177734,52.7257080078125,12.6349296569824
InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,311.969024658203,109.747177124023,14.0081157684326,23.8618946075439,18.3781051635742,0.0544226802885532,0.349363148212433,6.83229064941406,3.0,0.129669025540352,311.969024658203,39.8196868896484,1.76702332496643
InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,310.163452148438,158.252456665039,102.074806213379,33.7207221984863,14.2392768859863,0.059546984732151,0.233461573719978,8.51701068878174,2.0,0.195346176624298,373.465026855469,200.059310913086,3.27441811561584
InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,357.116027832031,179.501556396484,73.1475448608398,42.8598594665527,27.1381397247314,0.0310416854918003,0.260415077209473,2.57346510887146,3.0,0.162676706910133,464.975250244141,145.526092529297,0.0306957773864269
InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,221.642013549805,75.0187149047852,39.5418243408203,12.9975509643555,8.94244861602783,0.0196708682924509,0.578054189682007,47.2984580993652,0.0,0.184007868170738,338.467926025391,116.825912475586,4.31079816818237
InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,302.3369140625,114.031288146973,28.2231006622314,22.4638957977295,18.3781051635742,0.0414536409080029,0.487601637840271,17.7745170593262,2.0,0.259353280067444,310.166687011719,74.8293304443359,7.23489427566528
InChI%3D1S%2FC4H8O%2Fc1-3-4%282%295%2Fh3H2%2C1-2H3,240.218124389648,79.9263458251953,30.7789440155029,13.1763439178467,9.70365619659424,0.0227288920432329,0.823365390300751,37.8693466186523,1.0,0.355480760335922,286.730682373047,92.5059204101562,2.60479807853699
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,228.056259155273,72.9474487304688,29.3668174743652,14.9431371688843,9.83886337280273,0.0396169126033783,0.520833790302277,14.1949462890625,0.0,0.483215779066086,263.521240234375,91.8097457885742,14.0569858551025
InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,269.001403808594,315.558319091797,127.438819885254,30.3499298095703,11.8900699615479,0.0397452265024185,0.156758069992065,4.69643497467041,1.0,0.0838853418827057,555.737365722656,191.470245361328,0.510321795940399
InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,341.924102783203,163.554748535156,65.2509918212891,36.7314796447754,30.8545188903809,0.0320500694215298,0.237950250506401,2.62930250167847,3.0,0.249823182821274,424.506744384766,136.412338256836,0.385345488786697
InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,266.720031738281,100.005043029785,40.5778656005859,24.6435165405273,13.118483543396,0.0391782633960247,0.49431374669075,25.0016288757324,0.0,0.298709332942963,302.641571044922,108.223838806152,6.48911762237549
InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,167.573471069336,56.4570426940918,57.0507698059082,18.63596534729,6.84403514862061,0.0455388464033604,0.495194613933563,23.5231037139893,1.0,0.249291017651558,289.406463623047,169.335739135742,11.1639699935913
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,290.344055175781,95.2437286376953,12.3648509979248,17.603515625,15.0344839096069,0.0307837408035994,0.77616161108017,16.9539222717285,1.0,0.123332180082798,306.194183349609,37.6934089660645,0.0
InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,24.5243434906006,10.4856557846069,,,,0.0,,,,
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,163.249389648438,56.985725402832,64.8652420043945,19.1599655151367,7.68003511428833,0.0422907806932926,0.39520263671875,18.3230133056641,1.0,0.202089697122574,302.707977294922,185.822189331055,8.25572776794434
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,227.838973999023,64.0396118164062,14.9629888534546,13.1763439178467,10.6616563796997,0.0349855944514275,0.874144494533539,23.5254383087158,1.0,0.129341155290604,254.161483764648,53.235050201416,3.43927240371704
InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,414.543640136719,224.271835327148,68.4188613891602,30.4042739868164,19.6777267456055,0.0338906161487103,0.435015439987183,16.749584197998,1.0,0.239683777093887,478.812805175781,126.465301513672,5.67875909805298
InChI%3D1S%2FC3H6O%2Fc1-3%282%294%2Fh1-2H3,190.820892333984,53.1985321044922,24.5240898132324,10.0827579498291,7.51724195480347,0.0249552689492702,0.961195945739746,47.4934921264648,1.0,0.405613005161285,229.376937866211,87.9668731689453,4.50286197662354
InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,164.388214111328,66.4536590576172,96.9630126953125,20.6731719970703,7.00682783126831,0.0377223640680313,0.389370679855347,18.0415344238281,1.0,0.198769107460976,357.913177490234,239.860061645508,8.56389808654785
InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,322.761993408203,111.854598999023,8.24537086486816,30.0354804992676,17.9245185852051,0.039623636752367,0.477567970752716,7.41253852844238,1.0,0.174712404608727,331.032989501953,23.7924270629883,4.37131071090698
InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,266.37158203125,94.4869918823242,31.3383884429932,15.4747228622437,11.3652772903442,0.0329084098339081,0.662882149219513,33.7561149597168,1.0,0.237474218010902,303.795471191406,88.3471450805664,4.11342477798462
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,204.717269897461,71.447883605957,50.3584251403809,17.8407573699951,6.31924200057983,0.0472857728600502,0.51353257894516,10.0277309417725,1.0,0.210716232657433,329.480651855469,144.290344238281,6.49809551239014
InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,364.041809082031,179.996948242188,64.4742813110352,31.8822746276855,24.2377262115479,0.0214236117899418,0.287921130657196,6.86961030960083,0.0,0.0693169757723808,494.440307617188,130.398513793945,0.614906787872314
InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,241.804550170898,78.9005584716797,27.5704116821289,19.4211368560791,11.158863067627,0.0331420116126537,0.546760857105255,9.45271778106689,1.0,0.175126060843468,309.010314941406,84.4943466186523,4.96278238296509
InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,156.537643432617,55.4025344848633,69.8601379394531,20.9267578125,8.11324214935303,0.0448539294302464,0.28859880566597,11.7613410949707,2.0,0.23945440351963,282.757263183594,197.387023925781,3.07245135307312
InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1,324.344360351562,138.896331787109,44.4907684326172,32.5906867980957,17.4913120269775,0.0463565737009048,0.430741906166077,9.4088201522827,1.0,0.23100072145462,370.644683837891,103.892822265625,8.25809764862061
InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,154.246704101562,42.3652420043945,33.0723114013672,17.6575508117676,11.2224493026733,0.0207205340266228,0.486536622047424,22.7114696502686,0.0,0.162756025791168,274.658966064453,120.412269592285,0.0
InChI%3D1S%2FC17H13N%2Fc1-3-8-14%289-4-1%2916-12-7-13-17%2818-16%2915-10-5-2-6-11-15%2Fh1-13H,340.613983154297,190.097381591797,121.380546569824,39.6883087158203,15.5316905975342,0.0361275337636471,0.258456826210022,2.67948818206787,1.0,0.0745031982660294,547.734802246094,217.488067626953,1.09184968471527
InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,376.271209716797,164.082794189453,26.0793724060059,31.7378597259521,22.8221397399902,0.0243478287011385,0.436604499816895,17.5568084716797,1.0,0.188902601599693,395.863708496094,59.8046684265137,0.635658323764801
InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,181.111862182617,52.4847373962402,31.4945583343506,6.98917198181152,5.33082818984985,0.0354555398225784,0.971684873104095,56.6179008483887,1.0,0.373753756284714,231.524063110352,108.679946899414,11.1781024932861
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,76.7821273803711,28.3456287384033,107.940574645996,21.4155864715576,3.86641407012939,0.0298863127827644,0.409644156694412,11.4445428848267,0.0,0.250082403421402,312.406799316406,292.387481689453,7.20863246917725
InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,361.956970214844,179.108657836914,65.7521514892578,33.8326873779297,22.707311630249,0.0421128161251545,0.249498307704926,8.58335781097412,3.0,0.217183887958527,393.938995361328,132.877151489258,0.976710081100464
InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,165.238159179688,60.2906455993652,72.8403549194336,19.9619655609131,8.70203495025635,0.0754232034087181,0.214274138212204,6.57216024398804,5.0,0.202936232089996,116.600112915039,199.633056640625,3.01233744621277
InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,536.075866699219,332.985534667969,52.8464698791504,46.5249977111816,41.3470039367676,0.032720047980547,0.186859801411629,1.46874916553497,5.0,0.0904548093676567,593.312377929688,85.0779190063477,0.0483595877885818
InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,183.316604614258,81.4510955810547,115.968467712402,26.240758895874,11.9792423248291,0.036777526140213,0.259337365627289,8.43439388275146,1.0,0.158669963479042,337.358642578125,261.002593994141,2.33070945739746
InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,522.183288574219,308.100341796875,40.0272102355957,46.2586517333984,37.6853485107422,0.0294826198369265,0.201694160699844,1.75767040252686,4.0,0.195726349949837,553.539672851562,67.8400421142578,0.639745950698853
InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,257.411804199219,83.8630828857422,22.2783050537109,18.0299301147461,11.8900699615479,0.0327817462384701,0.673323392868042,32.0038871765137,1.0,0.298523545265198,278.262237548828,68.3816833496094,8.97508430480957
InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,283.117889404297,126.680229187012,73.5285491943359,30.3907222747803,18.1052761077881,0.0351090803742409,0.290784299373627,5.64778327941895,1.0,0.151613429188728,381.518371582031,164.329071044922,0.0858246758580208
InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,194.633636474609,68.5699462890625,55.5472106933594,18.8895511627197,7.65244913101196,0.0597363859415054,0.379434138536453,13.9611625671387,2.0,0.241596788167953,258.843719482422,157.669006347656,4.44672060012817
InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,404.176330566406,210.975006103516,61.4959754943848,38.997444152832,29.7985534667969,0.0275825969874859,0.216248527169228,0.658960819244385,4.0,0.179498538374901,433.580810546875,117.811195373535,0.468533903360367
InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,515.304260253906,329.990570068359,80.0960540771484,47.5338249206543,30.5661754608154,0.0339296534657478,0.238273590803146,5.36753702163696,2.0,0.149945616722107,579.943420410156,125.075813293457,3.39339780807495
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,265.950408935547,109.118438720703,59.2245216369629,11.8427581787109,6.559241771698,0.0613352172076702,0.638587474822998,32.9534797668457,1.0,0.339341580867767,313.828979492188,144.345779418945,15.2240552902222
InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,263.572326660156,79.2090606689453,11.1039066314697,17.603515625,13.118483543396,0.0440085083246231,0.661579966545105,17.5786952972412,1.0,0.350636571645737,246.430557250977,36.9488372802734,9.64945793151855
InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,172.685958862305,50.3847541809082,34.7455635070801,16.2177581787109,7.10224199295044,0.0501659587025642,0.21815687417984,7.95246076583862,1.0,0.193486675620079,603.411804199219,119.08504486084,1.58251297473907
InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,280.694793701172,94.3319473266602,18.6083431243896,21.1303081512451,16.787691116333,0.0355136655271053,0.490729004144669,4.83549022674561,2.0,0.161214843392372,312.457916259766,55.3711090087891,3.45584416389465
InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,314.05126953125,123.634437561035,31.3463287353516,24.2171020507812,16.2628974914551,0.0319466255605221,0.510160505771637,22.1709384918213,1.0,0.221254453063011,350.217224121094,79.6246948242188,6.16492462158203
InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,241.599075317383,82.6075744628906,34.3017578125,19.6339302062988,13.8060703277588,0.0497149415314198,0.361556887626648,11.6970844268799,3.0,0.265050649642944,243.162307739258,100.320983886719,1.50038743019104
InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,240.765960693359,81.9462356567383,33.8962364196777,18.0299301147461,10.9320697784424,0.0425953343510628,0.518762111663818,16.620475769043,1.0,0.281464129686356,295.066558837891,99.5904235839844,3.72971129417419
InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,328.136352539062,141.00146484375,43.6439781188965,31.8822746276855,24.2377262115479,0.0232496000826359,0.291741669178009,11.7511806488037,0.0,0.0682657137513161,429.703887939453,101.567558288574,0.649376273155212
InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,126.05297088623,47.799072265625,95.9922714233398,16.5737934112549,8.06620693206787,0.0544544607400894,0.228176265954971,9.90975666046143,1.0,0.153453320264816,126.05297088623,253.145324707031,4.44947957992554
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,53.6472778320312,15.4190464019775,67.1884994506836,8.96679306030273,2.35320711135864,0.0308694634586573,0.333333343267441,23.0551013946533,0.0,0.712559044361115,265.778594970703,233.768005371094,15.4174060821533
InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1,444.178192138672,254.51123046875,73.8103485107422,51.473445892334,25.0085544586182,0.0361049324274063,0.239072218537331,2.96850848197937,2.0,0.208795085549355,506.669219970703,128.815322875977,0.039397943764925
InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,185.947601318359,61.8692970275879,48.8362121582031,19.8279304504395,11.7720699310303,0.0213118530809879,0.373046219348907,26.9894390106201,0.0,0.107733801007271,332.724365234375,146.776779174805,2.25221109390259
InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,264.555084228516,86.9111633300781,21.0130462646484,19.3635158538818,14.0764837265015,0.0236314106732607,0.633243381977081,28.4757690429688,1.0,0.273980647325516,283.550079345703,63.9631118774414,1.18905234336853
InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,298.0791015625,115.860427856445,35.2196578979492,25.6083087921143,16.1916904449463,0.0317292883992195,0.475317060947418,1.93189561367035,1.0,0.107782803475857,384.625762939453,90.6111221313477,1.45685398578644
InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,36.4489860534668,13.4636812210083,122.98104095459,20.7999992370605,3.42000007629395,0.0164372436702251,0.260772943496704,4.03988885879517,1.0,0.23927104473114,353.892272949219,332.935241699219,2.47564339637756
InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,358.234100341797,154.473114013672,31.4664993286133,34.8890686035156,20.110933303833,0.030083317309618,0.374400407075882,4.10204458236694,1.0,0.153885245323181,420.250854492188,72.9730453491211,1.73276662826538
InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,92.9464111328125,34.2000465393066,101.190460205078,23.7071723937988,6.05282783508301,0.0167762245982885,0.208334013819695,12.196400642395,0.0,0.28050097823143,367.954498291016,275.008087158203,0.0
InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,231.798614501953,81.6555252075195,42.4380950927734,20.9479293823242,12.6720695495605,0.0549238212406635,0.283175587654114,10.575385093689,3.0,0.192339435219765,305.263153076172,120.47061920166,7.37806987762451
InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,214.793334960938,74.7672958374023,46.3989639282227,22.4163436889648,10.7256555557251,0.040127731859684,0.361336678266525,11.7619934082031,2.0,0.230767548084259,223.593109130859,133.296096801758,4.88553380966187
InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,180.156600952148,66.623405456543,70.1347732543945,20.680757522583,7.39924192428589,0.0263511259108782,0.273102194070816,20.1429843902588,0.0,0.208355635404587,369.808288574219,189.651702880859,6.19211626052856
InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,129.660308837891,54.3841400146484,121.542037963867,22.512378692627,7.14962100982666,0.0373419933021069,0.518916308879852,14.4973621368408,0.0,0.316302448511124,352.076293945312,289.775238037109,12.4691133499146
InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,124.278984069824,43.0250549316406,76.8275527954102,12.0603790283203,4.53962087631226,0.0365931540727615,0.332887500524521,25.478401184082,0.0,0.755373358726501,307.641296386719,221.918380737305,29.124210357666
InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,164.129760742188,49.8054542541504,42.2774810791016,17.8407573699951,8.29924201965332,0.0262862909585238,0.487146615982056,7.71903657913208,1.0,0.335770219564438,287.606292724609,139.32194519043,1.76343989372253
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,12.2649736404419,3.4002320766449,73.4568405151367,12.2399997711182,1.67999994754791,0.00936828926205635,0.25,16.4284343719482,0.0,0.5,264.966125488281,264.966125488281,2.64168667793274
InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,274.224914550781,94.5362930297852,24.3093662261963,20.6971015930176,15.3048982620239,0.0302563421428204,0.643463611602783,10.628565788269,1.0,0.347709894180298,309.285766601562,70.5150756835938,6.58439922332764
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,200.757583618164,69.3333358764648,49.9391479492188,22.9343433380127,8.74565601348877,0.0360590294003487,0.123182572424412,1.73939263820648,0.0,0.125589475035667,345.358489990234,144.60090637207,2.72550868988037
InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,283.272827148438,99.1870651245117,23.4156932830811,15.4747228622437,12.6852769851685,0.028022451326251,0.72658497095108,5.24292516708374,1.0,0.279890567064285,342.930908203125,66.8739395141602,3.99368023872375
InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,133.413223266602,50.6514053344727,93.4888229370117,20.5823783874512,4.77962112426758,0.0443986430764198,0.396290302276611,11.4777584075928,1.0,0.242146223783493,274.532745361328,246.244812011719,3.33726787567139
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,202.487167358398,72.4246978759766,55.5070648193359,17.1227588653564,7.51724195480347,0.0484975725412369,0.507710754871368,23.7850971221924,1.0,0.255588263273239,310.827758789062,155.188339233398,11.3977508544922
InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,172.969970703125,64.115348815918,73.2833480834961,19.3539657592773,5.64603519439697,0.0415201522409916,0.463573008775711,9.22966575622559,1.0,0.190252125263214,350.763458251953,197.703338623047,5.71129608154297
InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,175.169998168945,54.621509552002,42.6101989746094,11.4739646911621,6.12603521347046,0.0336921624839306,0.594525456428528,37.191707611084,1.0,0.270425617694855,249.263031005859,136.649993896484,5.24728965759277
InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,227.267715454102,69.8874816894531,24.6759643554688,16.2699298858643,11.8900699615479,0.0248068179935217,0.643676042556763,32.8861045837402,1.0,0.260570973157883,256.420623779297,80.2439804077148,1.42586135864258
InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,274.485870361328,112.871704101562,56.2230834960938,23.5295162200928,18.8664836883545,0.028838999569416,0.253748625516891,3.237459897995,4.0,0.218229219317436,304.645111083984,136.725509643555,0.85787683725357
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,303.448272705078,113.965766906738,27.0863189697266,19.3635158538818,13.118483543396,0.0507085993885994,0.580548107624054,19.5589542388916,1.0,0.307953417301178,297.147735595703,72.1207504272461,13.7749977111816
InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,214.06315612793,72.1747589111328,41.5059700012207,20.216344833374,9.70365619659424,0.0327996090054512,0.50446617603302,19.8690395355225,1.0,0.273667603731155,297.779449462891,123.102577209473,1.64383709430695
InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,124.968040466309,44.1281471252441,80.562385559082,15.7785863876343,7.5414137840271,0.0550567358732224,0.228948265314102,4.3964900970459,1.0,0.153675153851509,257.815093994141,228.147430419922,4.4800763130188
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,190.728378295898,57.7563056945801,33.9434509277344,15.3627576828003,6.559241771698,0.0597197227180004,0.595431268215179,20.603006362915,0.0,0.35981348156929,229.946716308594,112.091300964355,13.7704734802246
InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,250.997116088867,91.6840057373047,41.7448272705078,24.111930847168,13.8060703277588,0.0399551950395107,0.40962690114975,4.60795497894287,1.0,0.177199512720108,307.353088378906,114.281997680664,2.76962471008301
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,147.120330810547,54.9918251037598,84.725715637207,21.9159641265869,6.30603504180908,0.0523748993873596,0.352715224027634,8.82949256896973,2.0,0.224617183208466,286.406066894531,226.667770385742,6.44975185394287
InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,,,,36.5766868591309,27.2673110961914,,,,6.0,,,,
InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,156.53141784668,54.1875495910645,65.6508331298828,17.3999652862549,6.72203493118286,0.0495913922786713,0.492988258600235,18.4763050079346,0.0,0.297909945249557,265.560638427734,189.645385742188,12.8512382507324
InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,513.866638183594,322.395660400391,71.2246704101562,45.1846199035645,34.1713829040527,0.0320281088352203,0.204083532094955,2.95253014564514,4.0,0.169062048196793,527.075073242188,113.525047302246,3.0837287902832
InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,243.187805175781,87.8360443115234,42.619327545166,23.3099308013916,10.9320697784424,0.0470690317451954,0.461772978305817,10.8493852615356,0.0,0.27928751707077,316.27685546875,117.998260498047,5.98070287704468
InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,204.113952636719,81.3941879272461,77.6220169067383,20.3079643249512,7.71403503417969,0.052302461117506,0.421178668737411,11.4069499969482,1.0,0.255148530006409,303.620147705078,194.654403686523,5.63876342773438
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,303.448272705078,113.965766906738,27.0863189697266,19.3635158538818,13.118483543396,0.0507085993885994,0.580548107624054,19.5589542388916,1.0,0.307953417301178,297.147735595703,72.1207504272461,13.7749977111816
InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,121.625381469727,31.662239074707,36.1073417663574,8.13358592987061,3.26641392707825,0.0501590557396412,0.624770998954773,39.0469741821289,1.0,0.346915006637573,197.827850341797,138.700531005859,1.23283100128174
InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,340.518249511719,160.421600341797,61.5231742858887,32.8678932189941,21.5501041412354,0.0385388173162937,0.237805634737015,2.19426870346069,2.0,0.197957754135132,399.497741699219,130.591903686523,0.560295403003693
InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,239.454315185547,98.7623291015625,71.3505783081055,22.9411373138428,11.8188629150391,0.0514840818941593,0.301102817058563,1.70269620418549,1.0,0.137648597359657,406.792602539062,172.993148803711,7.62789726257324
InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,234.228240966797,84.3289566040039,45.2919006347656,18.0299301147461,10.9320697784424,0.0376661643385887,0.565056145191193,15.3036422729492,1.0,0.317084610462189,319.296264648438,125.800720214844,4.32798433303833
InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,161.013824462891,60.0875053405762,79.1775131225586,19.877965927124,6.4820351600647,0.0364608094096184,0.397027879953384,7.49549293518066,1.0,0.169525042176247,354.303283691406,212.168472290039,1.08226084709167
InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,,,,60.6614799499512,23.1405181884766,,,,5.0,,,,
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,152.513519287109,57.4285621643066,84.3593368530273,19.5181713104248,8.64182758331299,0.0365902781486511,0.264708876609802,14.2282838821411,1.0,0.431733995676041,322.796661376953,224.033813476562,0.0
InChI%3D1S%2FC4H10O%2Fc1-3-4%282%295%2Fh4-5H%2C3H2%2C1-2H3,256.853698730469,89.575439453125,32.0449066162109,14.5099296569824,10.9320697784424,0.0330721437931061,0.748528897762299,31.8692932128906,1.0,0.400419503450394,282.605194091797,91.8873901367188,9.43387603759766
InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,140.334579467773,44.425121307373,55.788745880127,16.0731716156006,6.94882822036743,0.0499187670648098,0.394323974847794,9.81493186950684,1.0,0.271044045686722,227.914031982422,176.231155395508,0.562581956386566
InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,274.911407470703,107.17227935791,44.8052558898926,24.9139308929443,15.7220697402954,0.0466119050979614,0.325333058834076,6.27248382568359,1.0,0.142002567648888,307.083374023438,114.931549072266,2.26862096786499
InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,206.337509155273,61.3024024963379,26.9646434783936,16.3275508880615,8.97244930267334,0.0343008525669575,0.611802160739899,13.0638189315796,1.0,0.195750147104263,275.744689941406,90.7601852416992,5.5991997718811
InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,206.294448852539,70.885986328125,47.1856803894043,17.0129642486572,7.62703514099121,0.0583287067711353,0.425883561372757,20.169994354248,1.0,0.218627825379372,256.926788330078,137.321136474609,9.74265480041504
InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,132.121353149414,50.6450462341309,96.2908630371094,22.6911716461182,7.91082811355591,0.0399751849472523,0.398048311471939,10.9165334701538,1.0,0.242370620369911,297.499084472656,251.20085144043,2.91678357124329
InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,40.8294448852539,26.6905536651611,,,,0.0,,,,
InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,352.431518554688,140.483306884766,18.4079303741455,23.7906875610352,17.4913120269775,0.0414456091821194,0.561690390110016,17.0360641479492,1.0,0.297695219516754,338.372619628906,46.1801109313965,8.90376949310303
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,202.507553100586,55.4012298583984,19.4426612854004,11.8427581787109,8.47524166107178,0.0397721491754055,0.838823616504669,24.5815162658691,1.0,0.210752800107002,244.271362304688,71.0685577392578,6.10759115219116
InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,149.413619995117,46.9195556640625,51.6919021606445,17.1643447875977,13.557656288147,0.0290703047066927,0.308400213718414,10.6185111999512,1.0,0.268788844347,200.458358764648,164.610992431641,0.0
InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,159.70930480957,54.5483360290527,62.1064529418945,15.4007577896118,7.39924192428589,0.0257790964096785,0.340854078531265,20.9710292816162,0.0,0.193016529083252,341.547637939453,181.838333129883,0.0
InChI%3D1S%2FC4H10O%2Fc1-3-5-4-2%2Fh3-4H2%2C1-2H3,299.490753173828,104.722671508789,17.5458354949951,14.5099296569824,12.8480701446533,0.0307059455662966,0.820954620838165,9.5156011581421,1.0,0.120676621794701,338.078247070312,50.178394317627,2.61889147758484
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,146.5947265625,56.9479827880859,93.9626922607422,10.7267932891846,2.35320711135864,0.0458859764039516,0.384534329175949,32.2919883728027,0.0,0.531400680541992,388.472229003906,241.877502441406,29.2791347503662
InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,227.136291503906,68.9624862670898,23.2209148406982,16.2699298858643,11.8900699615479,0.0220023170113564,0.714009404182434,31.8839912414551,1.0,0.308901399374008,258.962341308594,76.4808959960938,1.22403109073639
InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,456.951782226562,237.952682495117,33.2165832519531,33.0714454650879,25.9665546417236,0.0264709871262312,0.484924793243408,2.7344012260437,1.0,0.0717489868402481,515.100341796875,63.7873725891113,1.10947692394257
InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,254.624771118164,89.2307510375977,33.577564239502,21.1235160827637,13.118483543396,0.0429200641810894,0.527730345726013,10.8660831451416,1.0,0.296375304460526,310.006469726562,95.8153915405273,5.88111686706543
InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,423.251953125,242.182388305664,85.224006652832,42.071102142334,27.094898223877,0.0490005351603031,0.18721716105938,1.02369260787964,6.0,0.144377589225769,502.228668212891,148.942413330078,1.00798666477203
InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,327.032989501953,146.774353027344,54.6524353027344,32.228687286377,20.131311416626,0.0406483188271523,0.332853883504868,4.04878616333008,2.0,0.129535809159279,431.694091796875,121.772972106934,3.06905484199524
InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,377.468505859375,192.15022277832,66.9813461303711,29.60227394104,19.6777267456055,0.0300099831074476,0.154963120818138,7.34418535232544,0.0,0.0855061486363411,509.049652099609,131.581161499023,2.11477661132812
InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,298.138732910156,116.31120300293,35.885856628418,22.2783088684082,15.501690864563,0.0223824474960566,0.351452738046646,28.7696399688721,0.0,0.111906878650188,390.124420166016,91.9856719970703,2.62167024612427
InChI%3D1S%2FC15H12O%2Fc1-2-15%2816%2C13-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh1%2C3-12%2C16H,297.411437988281,145.999328613281,94.983657836914,35.2035140991211,13.118483543396,0.04964404925704,0.324983388185501,5.53458452224731,1.0,0.187145680189133,454.690002441406,193.488739013672,3.58941960334778
InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,207.385635375977,66.0743942260742,35.4356575012207,21.607551574707,8.97244930267334,0.0401507765054703,0.456806927919388,10.0501937866211,1.0,0.149195104837418,296.605438232422,111.22078704834,4.1058235168457
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,510.5634765625,325.818023681641,81.4222564697266,45.9614105224609,43.7025871276855,0.0256802085787058,0.186916083097458,0.191633686423302,4.0,0.299379050731659,579.968322753906,127.590339660645,0.725660681724548
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,153.238540649414,60.5229415893555,95.4696578979492,21.7287578582764,9.0712423324585,0.019093532115221,0.194819450378418,8.69408702850342,0.0,0.202244848012924,394.958984375,241.720443725586,0.680555105209351
InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,157.18115234375,45.1861343383789,37.4575119018555,16.7343444824219,9.58565616607666,0.0215301904827356,0.421117931604385,26.8406391143799,0.0,0.121619291603565,287.478088378906,130.296936035156,2.91377663612366
InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,240.980712890625,303.969451904297,89.6418914794922,19.3635158538818,14.0764837265015,0.0358361564576626,0.231465891003609,1.75202894210815,1.0,0.155736416578293,579.257446289062,142.881896972656,0.323248237371445
InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,256.540191650391,89.3282928466797,31.917652130127,22.5147228240967,11.3652772903442,0.0416782312095165,0.469004660844803,9.4206895828247,1.0,0.192444369196892,328.117340087891,91.663688659668,4.55527210235596
InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,140.218765258789,42.4359703063965,49.155689239502,15.4007577896118,7.39924192428589,0.0254954006522894,0.359045296907425,24.2439231872559,0.0,0.152107939124107,302.641143798828,162.42236328125,0.487926125526428
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,317.737670898438,120.891273498535,23.8700313568115,19.3635158538818,14.0764837265015,0.0421933047473431,0.577871263027191,31.3837223052979,1.0,0.228377759456635,326.165924072266,62.737434387207,14.0483293533325
InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,252.255233764648,79.7548065185547,20.2068328857422,19.3635158538818,14.0764837265015,0.0229880642145872,0.637060701847076,26.2707252502441,1.0,0.276179373264313,274.929718017578,63.9118728637695,1.09436905384064
InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,337.752502441406,221.383666992188,208.245758056641,48.9206886291504,23.2393112182617,0.0493012331426144,0.168771281838417,6.61362600326538,4.0,0.118887647986412,400.310272216797,317.708740234375,3.28271579742432
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,270.4384765625,113.10604095459,61.8120231628418,24.9139308929443,13.8060703277588,0.0384701490402222,0.307228475809097,10.4731731414795,2.0,0.252720803022385,337.742645263672,147.793594360352,1.85976850986481
InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,297.896453857422,122.896713256836,47.2994918823242,29.4191017150879,23.8208980560303,0.0364537723362446,0.190361648797989,2.41084361076355,6.0,0.189274147152901,316.656829833984,114.651977539062,0.708337604999542
InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,54.2043190002441,15.6963586807251,68.1588439941406,10.7575855255127,9.40441417694092,0.0309234857559204,0.272291779518127,7.64599657058716,1.0,0.306040614843369,227.402084350586,235.373306274414,0.0
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,245.013656616211,96.6602478027344,58.9776000976562,24.9139308929443,13.8060703277588,0.0426124110817909,0.315129160881042,11.7027759552002,1.0,0.192031294107437,291.848358154297,149.495971679688,2.66782283782959
InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,166.86408996582,54.1990509033203,51.3021965026855,17.8407573699951,6.31924200057983,0.041968934237957,0.479131400585175,8.60806655883789,1.0,0.197765305638313,306.843566894531,157.945465087891,6.12496328353882
InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,308.337097167969,98.4365539550781,3.48387145996094,28.2686882019043,17.4913120269775,0.0267932713031769,0.106487363576889,0.200933039188385,0.0,0.0676003396511078,319.249786376953,10.9126815795898,1.4849898815155
InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,335.668762207031,194.05387878418,140.158676147461,39.7507247924805,26.6932773590088,0.0298368576914072,0.203916251659393,0.975626945495605,3.0,0.197927236557007,550.429565429688,242.442428588867,1.04673397541046
InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,279.387145996094,92.3755493164062,16.944860458374,20.8899307250977,13.8700704574585,0.0369124077260494,0.497509658336639,1.05500662326813,1.0,0.243415161967278,293.287445068359,51.2492332458496,1.46212005615234
InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,355.5234375,161.520370483398,44.8836517333984,31.8822746276855,24.2377262115479,0.0252974350005388,0.287759810686111,4.96610546112061,0.0,0.0660388022661209,454.317108154297,98.7936630249023,0.88385272026062
InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,111.70482635498,35.425479888916,65.1489639282227,19.3271713256836,6.95282793045044,0.0223224088549614,0.248176291584969,17.9982891082764,0.0,0.183937773108482,317.134735107422,205.429916381836,0.902396857738495
InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,257.619110107422,90.5401306152344,32.976692199707,16.091136932373,11.1288633346558,0.0220780167728662,0.475564211606979,39.5224838256836,0.0,0.151424869894981,351.449615478516,93.8305053710938,3.58431649208069
InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,189.179779052734,67.7090530395508,60.389461517334,19.6915512084961,8.90844917297363,0.0251937303692102,0.243740737438202,10.9189157485962,0.0,0.243635922670364,357.908538818359,168.728759765625,1.4711080789566
InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,93.2645950317383,34.4066963195801,101.691505432129,22.3803787231445,4.29962110519409,0.0261619705706835,0.366767317056656,6.26526975631714,1.0,0.152148872613907,351.832489013672,275.650299072266,3.3860399723053
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,238.541168212891,81.9223022460938,36.0221748352051,19.2583446502686,10.6616563796997,0.0593662187457085,0.433552473783493,14.8411922454834,0.0,0.262060046195984,250.518020629883,104.889289855957,10.0641212463379
InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,261.296417236328,90.8125076293945,29.9756736755371,13.1831369400024,9.17886257171631,0.0533077605068684,0.517098367214203,11.9872694015503,2.0,0.277611494064331,262.201721191406,86.249526977539,6.10448694229126
InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,46.9611167907715,15.9971179962158,100.042602539062,18.4767932891846,11.8632068634033,0.0111469654366374,0.333333343267441,28.8500194549561,0.0,0.640204966068268,340.646026611328,293.684906005859,10.8318672180176
InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,294.267486572266,96.4877853393555,11.0249967575073,20.6971015930176,17.2208976745605,0.0252719726413488,0.706711530685425,4.22653150558472,1.0,0.111853905022144,321.910858154297,33.6239280700684,1.22979545593262
InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,282.777252197266,99.3542861938477,24.093786239624,20.1655158996582,15.9924840927124,0.0296600107103586,0.432473361492157,3.69490504264832,2.0,0.353728055953979,284.664154052734,68.5745391845703,2.73657035827637
InChI%3D1S%2FC3H6O3%2Fc1-4-2-6-3-5-1%2Fh1-3H2,163.708190917969,39.0853309631348,17.9162330627441,11.6867580413818,12.3072423934937,0.0638867616653442,0.333333343267441,8.79996871948242,3.0,0.154893800616264,163.708190917969,75.0418090820312,0.789134621620178
InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,348.753814697266,149.028656005859,33.5716819763184,31.2062740325928,22.5517253875732,0.0273351781070232,0.347093939781189,4.73483896255493,2.0,0.291010826826096,355.389495849609,78.5637741088867,1.63818979263306
InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,397.845642089844,195.547027587891,46.0397872924805,35.6910667419434,22.0269336700439,0.0390676371753216,0.330033451318741,3.43062686920166,1.0,0.11857133358717,460.680023193359,93.6691818237305,2.84075307846069
InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,272.490295410156,96.2717361450195,28.5515289306641,21.1303081512451,16.787691116333,0.0303708147257566,0.474806219339371,7.92385768890381,2.0,0.165455833077431,327.808471679688,80.8130722045898,2.87327408790588
InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H,355.616088867188,202.246109008789,121.196754455566,46.1138954162598,24.8361053466797,0.040997963398695,0.258827358484268,7.6290979385376,1.0,0.142039716243744,539.244750976562,213.104293823242,1.81012058258057
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,292.398284912109,125.165542602539,58.0743179321289,25.8787231445312,14.2392768859863,0.0434231422841549,0.284440249204636,1.54720222949982,3.0,0.267242729663849,362.686004638672,135.666976928711,1.89939963817596
InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,261.877105712891,96.5393981933594,39.3589248657227,22.3519306182861,12.8480701446533,0.0575064942240715,0.401069730520248,14.6887063980103,1.0,0.213947087526321,292.806365966797,106.766792297363,7.18934774398804
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,146.848968505859,53.7230682373047,80.1150512695312,12.0603790283203,4.53962087631226,0.0347721725702286,0.371445685625076,25.9774417877197,0.0,0.390548408031464,365.838928222656,218.989944458008,9.997727394104
InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,271.636627197266,104.253684997559,43.0474662780762,22.8835163116455,13.118483543396,0.0420013591647148,0.507853507995605,9.87829113006592,1.0,0.285227626562119,344.614379882812,112.161689758301,5.62835931777954
InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,288.472747802734,121.758857727051,56.3934898376465,30.3058948516846,18.3781051635742,0.0460823476314545,0.296659052371979,7.1727876663208,3.0,0.157797455787659,343.731719970703,133.608215332031,2.41912651062012
InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,320.260894775391,129.398239135742,33.8501586914062,26.9351024627686,15.3048982620239,0.027699202299118,0.119644358754158,2.79188919067383,0.0,0.12166415899992,404.040100097656,83.7792053222656,1.45069718360901
InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,285.185791015625,139.740493774414,100.357643127441,30.7899303436279,12.2520704269409,0.0497427061200142,0.348272353410721,12.2194700241089,2.0,0.210458964109421,416.419769287109,204.812301635742,8.1010627746582
InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,147.288131713867,54.2558250427246,81.4370956420898,20.1491718292236,6.17082786560059,0.0382520519196987,0.454972088336945,20.9127407073975,1.0,0.232139989733696,322.400329589844,221.077072143555,10.0819759368896
InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,,,,22.9283084869385,17.0316905975342,,,,1.0,,,,
InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,282.883422851562,116.130310058594,52.3992729187012,29.9303092956543,17.1496906280518,0.0394400246441364,0.335459798574448,18.0561408996582,2.0,0.160438537597656,352.133361816406,127.640113830566,1.90218198299408
InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3,459.442352294922,273.709869384766,81.2006225585938,43.3334808349609,35.0505180358887,0.0300002694129944,0.225085705518723,1.11537230014801,3.0,0.217419430613518,524.099731445312,136.301284790039,0.239545419812202
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,222.942474365234,77.0459289550781,42.3841705322266,22.7851371765137,11.158863067627,0.0548297055065632,0.321144431829453,6.6307258605957,2.0,0.196444407105446,229.517852783203,122.644134521484,4.18495988845825
InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,,,,60.9994812011719,23.3225193023682,,,,4.0,,,,
InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,228.359069824219,104.212455749512,104.046043395996,29.869930267334,15.0720701217651,0.035719707608223,0.294774770736694,10.0402421951294,3.0,0.19381158053875,383.459655761719,227.994415283203,3.61008262634277
InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,286.100646972656,105.813499450684,30.9733791351318,22.4571018218994,16.2628974914551,0.0223352462053299,0.569150924682617,26.9551887512207,1.0,0.24625052511692,322.486755371094,83.7464447021484,0.975775122642517
InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,263.816925048828,96.8140335083008,37.8561248779297,26.4035167694092,14.0764837265015,0.0356511548161507,0.424511551856995,19.9478511810303,1.0,0.213705137372017,319.984191894531,103.157417297363,3.33348631858826
InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,133.595108032227,43.7688369750977,63.5680198669434,16.4881725311279,6.83182811737061,0.0284137222915888,0.365022003650665,17.1284503936768,0.0,0.224032253026962,280.698608398438,194.027923583984,1.50773954391479
InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,5.03178405761719,1.82260429859161,129.379501342773,20.1200008392334,2.51999998092651,0.0026447307318449,0.183313235640526,10.3569049835205,0.0,0.289203733205795,362.218292236328,357.1865234375,0.591179370880127
InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,416.838104248047,221.848785400391,61.4073333740234,40.6830673217773,33.2229347229004,0.0236366335302591,0.313799649477005,2.46651744842529,2.0,0.213161021471024,520.571716308594,115.380012512207,0.187882915139198
InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,321.632446289062,112.976997375488,10.4074220657349,30.4042739868164,21.5937252044678,0.0248664133250713,0.588961839675903,3.70682525634766,1.0,0.106841154396534,344.967346191406,29.6287288665771,0.0
InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,295.004150390625,137.078369140625,78.8360290527344,32.1167221069336,14.9632768630981,0.0521321557462215,0.281295627355576,11.60791015625,2.0,0.196526169776917,423.400024414062,169.661758422852,6.92214059829712
InChI%3D1S%2FC7H5NO3S.Na.O%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%3B%3B%2Fh1-4H%2C%28H%2C8%2C9%29%3B%3B%2Fq%3B%2B1%3B%2Fp-1,,,,47.1287574768066,13.3972415924072,,,,5.0,,,,
InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,484.362243652344,263.034545898438,31.8724002838135,40.2234115600586,28.8565883636475,0.0313206687569618,0.357797801494598,8.75709056854248,1.0,0.128179311752319,518.578369140625,58.691104888916,2.90080761909485
InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,489.882446289062,295.888427734375,68.926155090332,56.807788848877,33.7542114257812,0.0307372659444809,0.237873703241348,6.28661823272705,2.0,0.190481677651405,524.47216796875,114.116371154785,2.97722482681274
InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,286.157745361328,100.432312011719,22.7464561462402,22.5147228240967,13.3452768325806,0.0302094370126724,0.522183895111084,11.4270315170288,1.0,0.167834520339966,329.085174560547,64.8105621337891,3.42324161529541
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,214.095748901367,51.8336524963379,6.78118228912354,11.0543441772461,8.74565601348877,0.052670419216156,0.515679061412811,8.44452953338623,2.0,0.263350993394852,214.095748901367,28.0092620849609,6.19871854782104
InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,331.510620117188,145.247100830078,46.7170143127441,27.3106880187988,17.4913120269775,0.0427199564874172,0.458809375762939,12.6613130569458,1.0,0.257470935583115,388.175689697266,106.626480102539,5.75843858718872
InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,238.298706054688,80.1531066894531,32.9819869995117,20.7479305267334,10.9320697784424,0.0301497839391232,0.148478701710701,2.7082839012146,0.0,0.149769186973572,336.355590820312,98.0568923950195,3.19061279296875
InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,277.976287841797,120.304946899414,67.0009384155273,31.4899291992188,15.3100700378418,0.0420047491788864,0.311061859130859,10.8164587020874,1.0,0.106447644531727,398.015808105469,154.812194824219,4.18063497543335
InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,247.906509399414,89.0975799560547,40.0707244873047,25.0767230987549,14.9632768630981,0.0400830656290054,0.380082637071609,17.8709564208984,2.0,0.191340863704681,307.816192626953,111.49341583252,2.97861909866333
InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,227.66584777832,83.4519577026367,50.910285949707,27.2563438415527,10.6616563796997,0.0386458300054073,0.432092308998108,9.20451259613037,0.0,0.126548081636429,345.252349853516,138.888702392578,0.787993729114532
InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,18.3215160369873,15.7584838867188,,,,0.0,,,,
InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,425.694641113281,207.842391967773,30.538761138916,38.0030326843262,28.8769683837891,0.0497586391866207,0.248686894774437,5.65446281433105,4.0,0.0891024321317673,436.229949951172,62.5482902526855,2.59597587585449
InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,,,,58.901481628418,23.1405181884766,,,,5.0,,,,
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,149.704147338867,55.0184555053711,80.0484924316406,21.9159641265869,6.30603504180908,0.050646960735321,0.340445816516876,8.05696868896484,2.0,0.216835856437683,291.595428466797,217.810409545898,4.98872756958008
InChI%3D1S%2FC6H2Cl2N2O4%2Fc7-3-1-4%288%296%2810%2813%2914%292-5%283%299%2811%2912%2Fh1-2H,84.5732116699219,35.5861892700195,141.464385986328,21.6615867614746,5.53841400146484,0.0137134147807956,0.166037157177925,10.7161846160889,0.0,0.199147611856461,420.773773193359,336.200561523438,0.450930505990982
InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,224.471206665039,73.3894653320312,33.5027656555176,15.7959651947021,7.74403476715088,0.0563391335308552,0.455542147159576,21.4189567565918,2.0,0.231710523366928,251.768646240234,102.472557067871,10.4203863143921
InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,248.631408691406,115.310615539551,99.7825546264648,30.6271362304688,13.0108633041382,0.0347466357052326,0.336067259311676,4.63227415084839,0.0,0.137271896004677,449.997619628906,215.149978637695,0.854769229888916
InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,264.544677734375,109.911186218262,62.7066688537598,28.5899295806885,12.8480701446533,0.0403366945683956,0.38914880156517,5.3750205039978,0.0,0.103620365262032,401.660797119141,150.928375244141,0.293284863233566
InChI%3D1S%2FC18H30O%2Fc1-16%282%2C3%2912-10-13%2817%284%2C5%296%2915%2819%2914%2811-12%2918%287%2C8%299%2Fh10-11%2C19H%2C1-9H3,496.117980957031,274.8359375,32.0500602722168,52.4857902526855,32.7962112426758,0.0239653959870338,0.337241917848587,1.66153824329376,0.0,0.204157426953316,542.276733398438,57.854923248291,1.38201248645782
InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,299.090087890625,94.8539123535156,5.72489023208618,19.8951015472412,15.3048982620239,0.023132523521781,0.187427252531052,1.47947788238525,0.0,0.0759071484208107,317.141632080078,18.0515251159668,1.18553042411804
InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,344.078582763672,145.743896484375,54.9015922546387,33.6631011962891,21.0528984069824,0.0374915674328804,0.222732871770859,4.13575267791748,4.0,0.212263241410255,328.462890625,181.398239135742,1.15484297275543
InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,347.700866699219,170.123138427734,69.2719421386719,28.3591022491455,20.8208980560303,0.0400404147803783,0.286701619625092,8.05879306793213,2.0,0.268463432788849,398.3359375,141.579299926758,2.21201705932617
InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,329.911682128906,129.948394775391,25.1997203826904,25.4455165863037,16.9504833221436,0.0410806089639664,0.409353107213974,4.17353248596191,0.0,0.0947123765945435,372.273010253906,63.9767913818359,0.568908154964447
InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,221.940032958984,61.814998626709,15.7590398788452,13.978343963623,11.6196556091309,0.0330276116728783,0.507239401340485,4.8392767906189,2.0,0.414494305849075,222.0029296875,56.5811233520508,2.94597482681274
InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,233.858688354492,70.3523712158203,20.1480197906494,16.3275508880615,8.97244930267334,0.0373770259320736,0.60963761806488,17.0755004882812,1.0,0.192768275737762,272.823577880859,66.9741439819336,5.60345983505249
InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,194.098587036133,68.9856948852539,57.3346519470215,16.8759651184082,5.88603496551514,0.0531381070613861,0.580948829650879,19.9033508300781,0.0,0.351063817739487,282.242980957031,161.317138671875,13.660834312439
InChI%3D1S%2FC5H8O%2Fc1-4-5%282%2C3%296%2Fh1%2C6H%2C2-3H3,204.230743408203,73.5190200805664,56.066707611084,14.9363441467285,8.74565601348877,0.0392491929233074,0.612996160984039,15.9910106658936,1.0,0.343713581562042,313.740356445312,155.749435424805,6.92692375183105
InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,272.967620849609,115.827278137207,64.225341796875,29.554723739624,12.6852769851685,0.0416244938969612,0.323671162128448,1.82078444957733,1.0,0.16748870909214,418.70068359375,151.358459472656,2.36761856079102
InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,242.059448242188,68.2881088256836,11.2996129989624,18.5683097839355,13.5516910552979,0.0337147675454617,0.617441117763519,14.1480407714844,1.0,0.221564680337906,259.198974609375,40.0535049438477,3.66629552841187
InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,,,,41.6599655151367,7.38203477859497,,,,2.0,,,,
InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,,,,36.143482208252,30.5745182037354,,,,4.0,,,,
InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,144.723617553711,51.7922973632812,76.278923034668,23.2427577972412,8.3572416305542,0.0206231232732534,0.451696962118149,19.0770397186279,1.0,0.2481559664011,315.63623046875,213.146774291992,0.70237535238266
InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,278.044128417969,107.626953125,42.2085037231445,24.6435165405273,13.118483543396,0.0305158328264952,0.535416007041931,13.6774921417236,0.0,0.324070870876312,347.913116455078,109.041709899902,4.41617250442505
InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,220.724243164062,73.3510971069336,37.0855369567871,18.8895511627197,9.9304485321045,0.0353732593357563,0.470096230506897,18.5019493103027,2.0,0.255195647478104,265.129730224609,111.595832824707,1.67734181880951
InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,193.197174072266,78.5627136230469,86.7976455688477,28.1031360626221,11.9988632202148,0.0292798317968845,0.359549582004547,11.9393320083618,2.0,0.226403653621674,338.165863037109,213.44807434082,3.95171642303467
InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,360.412414550781,137.627227783203,8.19013404846191,32.7026519775391,24.9373474121094,0.0270616170018911,0.465961277484894,0.0,1.0,0.0720965266227722,381.860382080078,21.4479808807373,0.771942615509033
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,66.9666137695312,26.0137252807617,124.885986328125,22.9287929534912,3.19320702552795,0.0285115260630846,0.362385421991348,10.1861610412598,0.0,0.221260190010071,332.033264160156,321.491516113281,6.26525259017944
InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,315.21826171875,123.531814575195,30.0482578277588,28.7018947601318,15.7381048202515,0.0402063280344009,0.402765035629272,8.01898860931396,1.0,0.165264591574669,371.983093261719,76.6746597290039,3.87169480323792
InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,279.456207275391,96.7597045898438,23.1243724822998,24.0678958892822,18.3781051635742,0.0623464025557041,0.266599297523499,5.58803939819336,4.0,0.141803056001663,234.74755859375,66.7865753173828,1.74729454517365
InChI%3D1S%2FC6H12N4%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh1-6H2,270.164886474609,84.2721099853516,13.0272378921509,22.9615154266357,21.0384845733643,0.0515568666160107,0.25,2.64335560798645,4.0,0.0568397380411625,270.164886474609,41.7635459899902,1.16562044620514
InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,191.246353149414,66.7000198364258,54.9369621276855,23.4963436126709,10.4856557846069,0.0394547656178474,0.398723244667053,14.0577192306519,2.0,0.248984649777412,285.534301757812,157.518585205078,2.70445275306702
InChI%3D1S%2FC6H14O3%2Fc1-2-8-5-6-9-4-3-7%2Fh7H%2C2-6H2%2C1H3,300.256286621094,105.603866577148,18.0977649688721,22.3011016845703,19.1368980407715,0.0542233549058437,0.330709308385849,5.30246114730835,3.0,0.176405280828476,280.110626220703,51.4561462402344,4.87415552139282
InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,374.846466064453,179.259826660156,49.436466217041,28.8095169067383,19.82448387146,0.0459334328770638,0.257154077291489,5.03853797912598,1.0,0.112550802528858,382.960205078125,103.375556945801,1.64944005012512
InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,452.948944091797,230.851425170898,28.9052066802979,37.129825592041,26.6701755523682,0.0316131561994553,0.379638344049454,9.09037399291992,1.0,0.136003583669662,485.718444824219,56.7143211364746,3.08088636398315
InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,161.816146850586,46.3679580688477,35.7413291931152,8.81358623504639,3.50641393661499,0.0619664639234543,0.5,31.4404697418213,2.0,0.268515735864639,161.816146850586,124.731048583984,5.65778684616089
InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,347.05078125,168.094146728516,66.5010375976562,38.5850677490234,35.3209342956543,0.025205235928297,0.251584976911545,0.30092391371727,3.0,0.315075814723969,445.350616455078,137.299468994141,0.416567921638489
InChI%3D1S%2FC20H14O4%2Fc21-19%2823-15-9-3-1-4-10-15%2917-13-7-8-14-18%2817%2920%2822%2924-16-11-5-2-6-12-16%2Fh1-14H,373.269256591797,235.352035522461,162.197723388672,47.7431030273438,21.0528984069824,0.0435111373662949,0.15471813082695,1.79332196712494,2.0,0.168784573674202,538.060180664062,257.246215820312,2.19222354888916
InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,290.381866455078,104.627517700195,25.1958503723145,24.2238941192627,19.3361053466797,0.0285300072282553,0.444196999073029,1.94931948184967,2.0,0.192425072193146,317.930877685547,69.9282379150391,0.43570864200592
InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,218.285842895508,71.8294830322266,36.4520378112793,20.216344833374,10.6616563796997,0.036895327270031,0.604933142662048,14.3335371017456,0.0,0.138233885169029,305.367156982422,110.775733947754,0.908579349517822
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,96.9959182739258,27.6102504730225,53.4174919128418,15.1539649963379,6.72603511810303,0.0183328203856945,0.336679548025131,21.8762626647949,0.0,0.192337721586227,284.653717041016,187.657806396484,0.0
InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,221.204971313477,76.3629837036133,42.8095016479492,19.4211368560791,10.4988632202148,0.0376061350107193,0.50793445110321,5.37060546875,1.0,0.222293540835381,334.640258789062,124.00870513916,4.14552688598633
InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,251.245101928711,118.925445556641,105.12939453125,31.8115158081055,15.6304836273193,0.0218202769756317,0.328552484512329,4.19184732437134,0.0,0.200098872184753,452.643951416016,222.099197387695,1.58914828300476
InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,241.244766235352,80.165786743164,30.2579212188721,20.1655158996582,14.0764837265015,0.0328933671116829,0.406344592571259,13.9792575836182,2.0,0.317272663116455,231.469573974609,91.0558624267578,1.48669171333313
InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,280.988739013672,97.7005157470703,23.1965999603271,19.3635158538818,14.0764837265015,0.0350568294525146,0.577921748161316,29.740608215332,1.0,0.233971536159515,296.241333007812,66.7139053344727,8.70461940765381
InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%2B%3B%2Fm00.%2Fs1,,,,118.308479309082,70.4315185546875,,,,12.0,,,,
InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,147.323257446289,58.8894538879395,100.894241333008,19.4371719360352,6.88482809066772,0.0371942520141602,0.364541381597519,9.91454696655273,0.0,0.223060309886932,348.706756591797,252.406280517578,5.3145112991333
InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,230.008529663086,93.3083190917969,71.2624969482422,22.531551361084,10.9464492797852,0.0361904911696911,0.361276686191559,7.37703323364258,2.0,0.335848987102509,344.4892578125,175.664749145508,2.47150754928589
InChI%3D1S%2FC6HBr5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,61.6012992858887,25.5682735443115,146.707061767578,27.2787933349609,7.5432071685791,0.0227848682552576,0.425978273153305,11.1002111434937,0.0,0.259707659482956,362.655120849609,353.459350585938,6.84261083602905
InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,285.164825439453,94.248779296875,59.8940277099609,27.5811023712158,20.094898223877,0.0455638207495213,0.324988603591919,11.9578561782837,3.0,0.173536017537117,300.188354492188,152.553405761719,5.80836486816406
InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,270.264953613281,100.808006286621,38.318717956543,22.4571018218994,16.2628974914551,0.0208053924143314,0.574389457702637,26.9088439941406,1.0,0.248535916209221,326.149230957031,102.731986999512,1.11770510673523
InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,83.0450592041016,24.2268733978271,60.880500793457,12.8623790740967,4.53962087631226,0.0346223004162312,0.532485544681549,17.3179550170898,1.0,0.395839780569077,228.658264160156,208.686630249023,0.0
InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,217.998687744141,76.6301651000977,46.9337844848633,23.7363433837891,8.74565601348877,0.0524415299296379,0.480864614248276,16.4470691680908,0.0,0.291127324104309,286.497497558594,133.517959594727,8.9713830947876
InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,283.651672363281,127.396690368652,74.3217315673828,31.1587238311768,15.2612771987915,0.0419005490839481,0.264996498823166,11.3277463912964,2.0,0.230691328644753,367.026031494141,165.479049682617,0.565884649753571
InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,222.525680541992,68.0214233398438,25.4182071685791,14.1411371231079,10.4988632202148,0.032361526042223,0.784664988517761,24.358247756958,1.0,0.30280938744545,274.636108398438,83.1532745361328,7.32844734191895
InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,285.101165771484,103.521903991699,28.3239631652832,25.6083087921143,16.1916904449463,0.0389885045588017,0.459243059158325,1.62309896945953,1.0,0.0937117338180542,359.571563720703,78.0046997070312,1.96944069862366
InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,445.973693847656,236.325241088867,44.4777717590332,41.0762405395508,24.4837608337402,0.036698579788208,0.313850402832031,6.41509819030762,1.0,0.128780692815781,509.468505859375,83.934814453125,3.06825733184814
InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,169.274078369141,46.4574699401855,28.8659744262695,12.9295511245728,8.07244873046875,0.0356278084218502,0.652766108512878,19.7798004150391,1.0,0.35086378455162,228.13330078125,105.177085876465,5.61956167221069
InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,229.785675048828,83.6587677001953,48.8903999328613,20.9343433380127,8.50565624237061,0.0420665107667446,0.462675213813782,9.06189441680908,1.0,0.190973043441772,344.487152099609,134.287338256836,4.60071420669556
InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,256.421752929688,86.4165878295898,27.158863067627,21.1879291534424,14.2320699691772,0.0396444164216518,0.40827602148056,2.94605684280396,2.0,0.166304036974907,314.979156494141,80.5878067016602,0.402712911367416
InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,292.146453857422,112.748069763184,36.1938667297363,25.6951026916504,19.8648986816406,0.0231066942214966,0.355240732431412,14.0350894927979,0.0,0.0853804126381874,385.929962158203,93.7835083007812,1.93223178386688
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,230.816680908203,87.4361724853516,56.0625076293945,22.1719303131104,16.448070526123,0.040772408246994,0.326332598924637,11.9515466690063,2.0,0.305621832609177,290.135070800781,147.995513916016,2.65274477005005
InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,506.030456542969,339.135437011719,110.016227722168,46.0374450683594,29.7985534667969,0.0327319167554379,0.19098873436451,1.17485475540161,4.0,0.179609343409538,583.614318847656,164.157318115234,1.01672494411469
InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,189.645965576172,57.8564987182617,35.2150726318359,17.5445518493652,8.85544872283936,0.0319288559257984,0.446474432945251,17.866340637207,0.0,0.272993803024292,265.059844970703,115.430358886719,2.11198043823242
InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,268.074981689453,81.1035690307617,10.4272518157959,18.5683097839355,13.5516910552979,0.0369204021990299,0.59903472661972,13.6380615234375,1.0,0.214601278305054,279.773864746094,34.4656257629395,4.71418762207031
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,136.632385253906,88.7730331420898,38.6880760192871,16.0739650726318,5.88603496551514,0.0304862316697836,0.216142043471336,5.22600269317627,0.0,0.180545479059219,219.355941772461,146.287673950195,1.02202415466309
InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,172.581069946289,71.5673294067383,100.398963928223,23.7667579650879,9.19324207305908,0.0248881224542856,0.377435147762299,15.1129875183105,1.0,0.204858437180519,374.646911621094,242.107116699219,1.42379724979401
InChI%3D1S%2FC18H15O4P%2Fc19-23%2820-16-10-4-1-5-11-16%2C21-17-12-6-2-7-13-17%2922-18-14-8-3-9-15-18%2Fh1-15H,389.633361816406,238.172424316406,135.482452392578,48.5198936462402,30.5841045379639,0.0491646379232407,0.145495057106018,1.56211233139038,1.0,0.278312683105469,544.888732910156,221.639785766602,3.42409706115723
InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,143.875198364258,52.2814064025879,79.7638092041016,25.4007587432861,12.1992416381836,0.0301703847944736,0.360843002796173,4.19794321060181,1.0,0.17585751414299,351.746551513672,219.505081176758,2.54038429260254
InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,221.22038269043,69.1795043945312,28.6127910614014,9.7139654159546,6.12603521347046,0.0386565402150154,0.836042761802673,52.5957794189453,1.0,0.36570930480957,249.807205200195,91.4972152709961,22.7031021118164
InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,384.496917724609,172.837890625,29.2276248931885,28.6442737579346,20.6357269287109,0.023153031244874,0.47148671746254,12.2995042800903,1.0,0.209037065505981,423.430328369141,65.0200729370117,0.552210450172424
InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,139.823028564453,50.2809982299805,79.0344467163086,20.4019641876221,7.31803512573242,0.0328376963734627,0.342803776264191,6.70401239395142,1.0,0.166753813624382,340.048156738281,219.781539916992,0.844313383102417
InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,290.848907470703,101.719177246094,20.5933151245117,14.5099296569824,10.9320697784424,0.0498295687139034,0.731956720352173,33.9152984619141,1.0,0.388215303421021,259.595275878906,58.8831253051758,17.0044727325439
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,220.892807006836,77.5950012207031,45.801929473877,22.7851371765137,11.158863067627,0.0529879480600357,0.337012231349945,11.872386932373,2.0,0.204937219619751,218.551956176758,130.386184692383,4.2842812538147
InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,,,,16.6963443756104,10.6616563796997,,,,0.0,,,,
InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,353.703582763672,158.549682617188,42.3835983276367,31.9031028747559,22.0108985900879,0.0411126278340816,0.246498793363571,2.56230211257935,1.0,0.115472048521042,382.982269287109,94.5522537231445,0.631870567798615
InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,272.115264892578,101.668128967285,37.924934387207,19.6339302062988,13.8060703277588,0.0497686080634594,0.358029544353485,11.3994359970093,3.0,0.261761009693146,272.249908447266,101.506278991699,1.12778830528259
InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,309.157257080078,137.213958740234,59.7731018066406,31.3926887512207,21.1473121643066,0.0426911227405071,0.258839070796967,8.59510231018066,3.0,0.221418976783752,351.318511962891,134.674987792969,2.88281798362732
InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,317.378234863281,121.8369140625,25.5312023162842,25.550687789917,18.449312210083,0.0236756876111031,0.516848385334015,24.0365447998047,1.0,0.223621174693108,337.379547119141,66.5073318481445,0.92126852273941
InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,324.494049072266,135.149291992188,38.3165893554688,28.4654808044434,19.8745193481445,0.0219862386584282,0.278719544410706,22.6965656280518,0.0,0.0887477323412895,416.492370605469,91.9982986450195,1.80621910095215
InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,294.762298583984,138.756484985352,82.8399353027344,31.1519298553467,13.8060703277588,0.0501675345003605,0.307006597518921,4.24045181274414,1.0,0.1481723934412,409.738555908203,175.977996826172,6.8639178276062
InChI%3D1S%2FC4H11NO2%2Fc6-3-1-5-2-4-7%2Fh5-7H%2C1-4H2,309.084259033203,115.965103149414,24.8019027709961,17.0787239074707,12.6852769851685,0.0758827030658722,0.358316868543625,13.735200881958,3.0,0.190582737326622,236.568176269531,66.1050415039062,5.70014095306396
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,262.743377685547,109.991683959961,65.257568359375,28.5899295806885,10.9320697784424,0.0524942465126514,0.412481009960175,9.47982120513916,0.0,0.249726191163063,360.316467285156,155.88444519043,8.82255458831787
InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,290.436096191406,128.965347290039,68.2064971923828,29.2427234649658,17.1132774353027,0.049902431666851,0.199860855937004,2.38486838340759,5.0,0.186783105134964,303.078430175781,153.604278564453,1.67998588085175
InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,303.081237792969,121.466438293457,39.1516761779785,25.6083087921143,14.8716907501221,0.0367916822433472,0.443287938833237,4.45206451416016,1.0,0.173523664474487,390.728607177734,97.690673828125,2.61799263954163
InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,270.585418701172,122.074989318848,81.4626159667969,13.64075756073,7.39924192428589,0.0270512662827969,0.479308158159256,31.9789848327637,0.0,0.139952003955841,451.151428222656,180.566009521484,1.55365943908691
InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,330.655609130859,151.455291748047,58.3503227233887,32.5974807739258,20.5645198822021,0.0336009189486504,0.389753848314285,12.6093120574951,2.0,0.207315981388092,415.782745361328,127.38981628418,2.05464196205139
InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,275.963500976562,94.008056640625,22.037073135376,20.1655158996582,15.9924840927124,0.0245157908648252,0.453695327043533,2.08023715019226,2.0,0.378768533468246,303.638305664062,64.6904907226562,1.00058782100677
InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,418.135223388672,206.205261230469,36.99609375,34.8314476013184,25.0085544586182,0.0238771047443151,0.405153214931488,13.9959621429443,1.0,0.175294801592827,458.609619140625,75.0192794799805,0.589868009090424
InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,114.26188659668,34.9520225524902,58.6190948486328,17.5871715545654,5.21282815933228,0.0245382823050022,0.286732971668243,18.5156059265137,0.0,0.218197420239449,305.893951416016,191.632080078125,1.1116464138031
InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H,301.335632324219,139.210830688477,74.2140350341797,36.0055160522461,15.9924840927124,0.04341134801507,0.293444722890854,3.30100440979004,1.0,0.146500036120415,413.764587402344,160.643646240234,2.9716625213623
InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,259.005065917969,91.4481430053711,33.2136192321777,24.2747230529785,12.6852769851685,0.0373131521046162,0.481080412864685,6.87195920944214,1.0,0.213993474841118,338.790313720703,94.0696563720703,4.58248710632324
InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,245.751113891602,111.08952331543,93.2513275146484,33.5879287719727,13.2120704650879,0.0332868173718452,0.0934474021196365,1.87961077690125,0.0,0.0952422767877579,500.857421875,206.289642333984,1.95314657688141
InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,129.730102539062,46.9592018127441,84.0675201416016,19.4371719360352,6.88482809066772,0.0360436141490936,0.38882240653038,12.8449354171753,0.0,0.236620470881462,304.075469970703,232.246032714844,5.88361120223999
InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,241.691360473633,77.115608215332,24.6877937316895,16.2699298858643,11.8900699615479,0.0208512283861637,0.718996107578278,32.2295265197754,1.0,0.317445576190948,274.24072265625,77.3750839233398,0.838591754436493
InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,123.880920410156,42.2221336364746,73.9418563842773,18.3891716003418,5.21282815933228,0.0423333868384361,0.520342409610748,14.9076738357544,0.0,0.316354215145111,274.858764648438,216.947479248047,11.8063068389893
InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,243.741516113281,99.821418762207,67.8999786376953,25.8719291687012,12.8480701446533,0.0305936671793461,0.33776119351387,15.0057258605957,2.0,0.191861912608147,332.929901123047,165.796524047852,0.718022048473358
InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,337.651214599609,129.025238037109,16.9948806762695,20.6971015930176,15.3048982620239,0.0488567054271698,0.607556700706482,19.5691566467285,1.0,0.322004318237305,304.787200927734,44.4745712280273,14.5317258834839
InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,168.765502929688,68.6570663452148,96.8448944091797,22.5307579040527,9.0712423324585,0.0257195848971605,0.379169851541519,9.8156795501709,0.0,0.230917051434517,367.680938720703,238.053817749023,3.05990648269653
InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,263.996734619141,87.4657287597656,22.3030204772949,15.4747228622437,11.3652772903442,0.0318384952843189,0.679154396057129,13.3818387985229,1.0,0.245661273598671,311.609985351562,67.3169326782227,5.49431037902832
InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,298.640838623047,133.378082275391,66.0886688232422,35.9682731628418,23.2757263183594,0.0358912162482738,0.212690114974976,6.47506809234619,5.0,0.227494657039642,345.6962890625,147.976165771484,5.68542289733887
InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,273.406402587891,96.0964889526367,27.4406967163086,25.6951026916504,17.5848979949951,0.0208123475313187,0.230910569429398,6.53077697753906,0.0,0.106442138552666,351.478576660156,78.0721740722656,2.1945972442627
InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,327.630249023438,136.792327880859,37.5309906005859,28.1126880645752,20.3653125762939,0.0311261024326086,0.339177906513214,3.22624015808105,2.0,0.309940248727798,357.443572998047,89.8901824951172,2.10539579391479
InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,129.808639526367,50.9132080078125,102.921272277832,22.3223781585693,6.51962089538574,0.0407761819660664,0.420676082372665,11.477201461792,1.0,0.256668001413345,291.161529541016,262.408752441406,2.92418122291565
InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,269.688201904297,81.1578369140625,9.40229988098145,19.0015163421631,15.7584838867188,0.0391626171767712,0.498373985290527,7.80886888504028,2.0,0.193950444459915,276.103698730469,31.2439250946045,2.66445088386536
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,246.178146362305,81.0658493041992,27.3710041046143,22.5147228240967,14.0052766799927,0.0370104759931564,0.493833303451538,2.51621437072754,1.0,0.11196544021368,324.202239990234,83.1193771362305,1.54063487052917
InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,254.312545776367,95.840072631836,46.182933807373,20.0511379241943,11.7888631820679,0.0490355342626572,0.399423480033875,14.9049777984619,2.0,0.256222575902939,330.560180664062,122.546852111816,9.79459476470947
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,129.75373840332,50.6798095703125,101.876510620117,19.9023780822754,4.53962087631226,0.0426672697067261,0.46854367852211,13.4903717041016,0.0,0.286295801401138,321.574554443359,260.830841064453,11.5142116546631
InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,212.349807739258,73.5730514526367,46.469108581543,19.3113441467285,10.6086559295654,0.0372031778097153,0.454501152038574,6.237952709198,1.0,0.198910474777222,285.656616210938,134.121200561523,3.81946682929993
InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,449.510437011719,284.313415527344,115.737380981445,46.1426887512207,30.3633117675781,0.0370748154819012,0.268412441015244,1.13896822929382,2.0,0.182991549372673,587.686401367188,182.985244750977,5.46373748779297
InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,382.114135742188,170.069198608398,28.0219688415527,30.9426536560059,24.9373474121094,0.02418552339077,0.480688333511353,0.0,1.0,0.0680053532123566,445.074340820312,62.9602012634277,0.673979163169861
InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,197.145416259766,58.8086128234863,30.1746940612793,15.7383441925049,10.6616563796997,0.0250367373228073,0.491292715072632,20.0917339324951,2.0,0.224844977259636,215.825912475586,101.155288696289,0.975807845592499
InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,263.672698974609,93.4958953857422,32.2387008666992,23.841516494751,13.118483543396,0.0305081643164158,0.127306953072548,1.74958717823029,0.0,0.127917096018791,354.590759277344,90.9180526733398,1.72617089748383
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,191.916458129883,209.274368286133,95.466079711914,11.8427581787109,6.559241771698,0.0406087674200535,0.319673448801041,12.0171966552734,1.0,0.193237349390984,450.580780029297,137.852722167969,1.79114365577698
InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,457.520599365234,255.299865722656,56.0723419189453,43.2050323486328,26.236967086792,0.0359727256000042,0.343831390142441,11.8971920013428,0.0,0.207774221897125,501.327728271484,100.486747741699,4.58719873428345
InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1,,,,55.01513671875,9.47686290740967,,,,2.0,,,,
InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,312.960601806641,123.602722167969,32.380069732666,21.6618957519531,15.7381048202515,0.0318291671574116,0.546405911445618,25.105052947998,1.0,0.195747256278992,349.000762939453,81.9859466552734,3.41230034828186
InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29,308.282562255859,133.526580810547,54.0754661560059,31.26389503479,16.6961040496826,0.0413740612566471,0.28043520450592,11.6602554321289,2.0,0.232679039239883,364.481292724609,124.847969055176,2.49524760246277
InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,342.095367431641,137.300552368164,23.782642364502,28.9822731018066,21.9577255249023,0.0231849979609251,0.320008009672165,12.6323671340942,0.0,0.0750084295868874,401.351715087891,59.2563591003418,1.47847199440002
InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,215.248733520508,85.6652984619141,72.7250213623047,11.8427581787109,6.559241771698,0.0420317202806473,0.633866548538208,31.6267528533936,1.0,0.352618426084518,324.129669189453,182.734069824219,8.44809532165527
InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,253.509841918945,107.931655883789,73.3308715820312,31.953929901123,13.8060703277588,0.0508093386888504,0.269535571336746,4.40606260299683,1.0,0.225494459271431,311.480316162109,172.239532470703,0.680783689022064
InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,275.125610351562,106.134368896484,42.6817893981934,20.5919303894043,13.8060703277588,0.0382067561149597,0.358534932136536,2.26676821708679,2.0,0.336031466722488,340.947631835938,110.641380310059,2.40944385528564
InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,141.069122314453,43.4771423339844,51.5085182189941,15.5491724014282,6.11282777786255,0.0571253597736359,0.463390409946442,17.3670310974121,1.0,0.295064926147461,216.543670654297,167.128311157227,11.3185815811157
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,175.720626831055,47.1574401855469,24.8628597259521,12.6515512466431,9.56844902038574,0.0554299168288708,0.349160969257355,11.6639699935913,3.0,0.295053899288177,159.930892944336,92.6453475952148,2.55173802375793
InChI%3D1S%2FC5H8N2O2%2Fc1-5%282%293%288%296-4%289%297-5%2Fh1-2H3%2C%28H2%2C6%2C7%2C8%2C9%29,213.239624023438,69.9289245605469,37.6130142211914,17.9383430480957,11.3856563568115,0.0611078031361103,0.299826949834824,7.65924215316772,4.0,0.228017657995224,175.209564208984,114.696250915527,1.32660686969757
InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,488.40673828125,287.396209716797,58.8609237670898,45.1846199035645,34.1713829040527,0.0347636118531227,0.204458981752396,1.286829829216,4.0,0.169215217232704,500.483032226562,100.029411315918,2.83108615875244
InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,397.461761474609,190.352493286133,39.0121192932129,37.5562400817871,25.8037605285645,0.0258966535329819,0.330121904611588,18.50266456604,1.0,0.144771233201027,422.872283935547,81.4584884643555,2.23545432090759
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,210.195068359375,69.6525344848633,40.1541633605957,19.2583446502686,10.6616563796997,0.0479737967252731,0.436047166585922,16.1311473846436,0.0,0.263501137495041,252.711486816406,121.175872802734,5.71843004226685
InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,234.579650878906,84.0604095458984,44.3506240844727,19.4211368560791,9.17886257171631,0.0484816357493401,0.494645655155182,7.92527341842651,1.0,0.179773390293121,342.322723388672,123.765205383301,6.2597279548645
InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,84.936882019043,24.0580940246582,56.1706161499023,11.7823791503906,4.11962080001831,0.049479428678751,0.385570347309113,14.5163602828979,2.0,0.247555032372475,193.331848144531,198.309844970703,0.0467116311192513
InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,399.339202880859,199.252944946289,49.7047882080078,28.2754802703857,19.2445182800293,0.0331639349460602,0.413069576025009,25.7552185058594,1.0,0.181147009134293,436.605834960938,99.617446899414,11.2455406188965
InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B,474.230346679688,275.637847900391,62.1927795410156,44.5386161804199,28.4233818054199,0.0332341454923153,0.336263597011566,10.7064208984375,1.0,0.184024453163147,533.265625,107.001647949219,2.9677574634552
InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,186.864944458008,57.8623313903809,38.019474029541,21.5879306793213,11.7720699310303,0.0194065365940332,0.337834596633911,21.0569591522217,0.0,0.164897680282593,309.647857666016,122.782928466797,0.0
InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,333.590881347656,148.034301757812,48.8886795043945,31.3215160369873,15.7584838867188,0.0423890128731728,0.319557011127472,10.2587871551514,2.0,0.101044669747353,383.971618652344,110.169174194336,3.3149721622467
InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,290.462493896484,101.079048156738,20.0204029083252,23.7906875610352,17.4913120269775,0.0298703983426094,0.58131068944931,9.40327930450439,1.0,0.311669677495956,315.53564453125,57.5309715270996,5.07455205917358
InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1,342.360809326172,130.092636108398,14.2974271774292,31.7378597259521,21.8641395568848,0.0348445102572441,0.492011576890945,9.13577938079834,1.0,0.263627767562866,338.500274658203,37.6261024475098,6.04193782806396
InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,313.757019042969,112.879783630371,16.5533447265625,28.9822731018066,21.9577255249023,0.0212409291416407,0.32842031121254,6.05300903320312,0.0,0.0535108782351017,359.768157958984,46.0111427307129,1.12576544284821
InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,259.270416259766,70.0423278808594,2.93958306312561,18.5615158081055,13.118483543396,0.0253354273736477,0.16666667163372,0.377383828163147,0.0,0.0833333358168602,270.151641845703,10.881233215332,2.04997658729553
InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,214.137802124023,74.0502395629883,45.5318832397461,21.8203449249268,11.6196556091309,0.0510129705071449,0.326055943965912,11.7835578918457,1.0,0.198689684271812,235.656784057617,131.668685913086,2.99767827987671
InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,140.982467651367,56.490779876709,104.064613342285,20.1641712188721,9.23782825469971,0.0496925078332424,0.303528368473053,10.4334802627563,0.0,0.352824836969376,315.216369628906,259.711181640625,4.44944190979004
InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,128.554000854492,43.1265029907227,69.4161834716797,18.9819641113281,9.6180353164673,0.033356212079525,0.278384417295456,4.71448135375977,1.0,0.385559141635895,271.256469726562,206.919815063477,0.0
InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,138.15104675293,47.0861358642578,69.0795211791992,18.9819641113281,9.6180353164673,0.0363574959337711,0.274702072143555,5.42073154449463,1.0,0.380970895290375,287.191009521484,202.679779052734,0.0
InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,289.470611572266,191.872619628906,247.483917236328,44.7255172729492,14.7984838485718,0.0355570912361145,0.235388368368149,7.70242881774902,0.0,0.143682554364204,556.230285644531,373.369140625,3.3819797039032
InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,116.160484313965,42.691780090332,92.3822021484375,19.1003799438477,4.53962087631226,0.0238530430942774,0.279885351657867,20.0336456298828,0.0,0.212951257824898,367.524139404297,251.363632202148,6.20814657211304
InChI%3D1S%2FC16H27N%2Fc1-2-3-4-5-6-7-8-9-10-15-11-13-16%2817%2914-12-15%2Fh11-14H%2C2-10%2C17H2%2C1H3,480.686126708984,281.722503662109,61.772102355957,47.2634124755859,28.8565883636475,0.0334869958460331,0.282651275396347,9.64840507507324,1.0,0.115978896617889,551.948791503906,105.398010253906,2.37582969665527
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,99.5189056396484,16.6000003814697,2.51999998092651,0.0,0.16666667163372,8.81879997253418,0.0,0.5,315.466156005859,315.466156005859,0.0
InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,374.419281005859,172.831802368164,40.2424278259277,37.0178604125977,22.8221397399902,0.0256071072071791,0.381623536348343,15.5197973251343,1.0,0.197305977344513,420.931823730469,87.1803741455078,1.25341129302979
InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,278.906921386719,85.9112243652344,8.97020053863525,19.0015163421631,14.4384841918945,0.0443908981978893,0.465595871210098,4.75838661193848,2.0,0.181707128882408,285.291015625,29.1213531494141,3.39265561103821
InChI%3D1S%2FC6H12O3%2Fc1-6%282%298-4-5%283-7%299-6%2Fh5%2C7H%2C3-4H2%2C1-2H3,255.202239990234,87.3327407836914,29.7748889923096,20.9675159454346,16.9504833221436,0.0405445694923401,0.356111943721771,17.4639453887939,3.0,0.190160289406776,248.992691040039,87.0076751708984,3.36959481239319
InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,374.504150390625,186.578826904297,61.6266822814941,38.0694465637207,28.6105537414551,0.0215964261442423,0.244894787669182,10.0693798065186,0.0,0.0573998279869556,498.202270507812,123.698120117188,0.872353792190552
InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,150.013565063477,48.8558921813965,57.209285736084,17.3999652862549,6.72203493118286,0.0488635115325451,0.454008400440216,11.9728498458862,0.0,0.276288628578186,262.117889404297,175.66291809082,10.2743902206421
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,172.517028808594,42.8859748840332,18.9109191894531,13.2339649200439,6.78603506088257,0.0439435318112373,0.643164932727814,17.9198608398438,1.0,0.203332528471947,220.727813720703,76.0727844238281,5.70363140106201
InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,277.590301513672,137.667358398438,108.286346435547,29.3919296264648,12.8480701446533,0.0482296198606491,0.349955379962921,12.8864669799805,0.0,0.211476296186447,406.202209472656,218.346893310547,8.19636249542236
InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,211.118423461914,75.3315734863281,51.9899368286133,20.656343460083,8.08565616607666,0.0669757202267647,0.302698880434036,11.0256452560425,3.0,0.192760556936264,247.796432495117,145.702972412109,3.87194633483887
InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,251.763305664062,80.729621887207,22.091178894043,21.2015151977539,13.7784843444824,0.0563831962645054,0.257808536291122,9.53691864013672,4.0,0.175761759281158,263.430755615234,68.8935241699219,3.79489302635193
InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,310.24365234375,112.084968566895,18.4385948181152,21.9323081970215,18.1076908111572,0.062857985496521,0.369088262319565,8.29334831237793,3.0,0.19631652534008,269.738189697266,51.036792755127,7.9518928527832
InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,196.637329101562,64.7270278930664,43.6255950927734,19.8475513458252,8.31244945526123,0.0337243415415287,0.465333878993988,30.8230266571045,1.0,0.277167707681656,262.931091308594,132.532272338867,4.06191253662109
InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3,426.446258544922,236.406616210938,70.9132461547852,40.3818588256836,26.6541404724121,0.0365035943686962,0.258870452642441,4.62982749938965,1.0,0.111979752779007,483.6513671875,127.918121337891,1.6692441701889
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,235.810760498047,78.4435958862305,32.2156639099121,21.5499305725098,10.9320697784424,0.0347201079130173,0.554238498210907,18.8146286010742,0.0,0.335192173719406,285.589691162109,96.844108581543,4.39717626571655
InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,208.810012817383,61.7850723266602,25.7666072845459,17.6543445587158,8.74565601348877,0.0344059467315674,0.157267838716507,2.24542117118835,0.0,0.157976180315018,295.891326904297,87.0813140869141,3.38641929626465
InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,491.227142333984,338.490264892578,136.328247070312,46.0374450683594,29.7985534667969,0.0346984416246414,0.190817102789879,0.874914944171906,4.0,0.179461821913719,590.070251464844,197.843612670898,1.44482111930847
InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,285.215637207031,98.5970840454102,20.9066467285156,20.9675159454346,17.908483505249,0.0361947044730186,0.378663122653961,4.32434225082397,3.0,0.258468717336655,289.870056152344,60.4774742126465,0.869748711585999
InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,272.654296875,88.1008605957031,16.3075714111328,19.3635158538818,13.118483543396,0.0470479801297188,0.653121173381805,18.3583469390869,1.0,0.349662035703659,256.765289306641,50.4686317443848,13.3742303848267
InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,169.707626342773,65.1186370849609,82.1152877807617,24.0447578430176,10.2732419967651,0.0271733459085226,0.339994519948959,4.91879034042358,2.0,0.318322151899338,336.001312255859,214.003112792969,0.600648164749146
InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,227.869003295898,71.0268325805664,26.1302242279053,16.2699298858643,11.8900699615479,0.0246652830392122,0.64710658788681,34.6094017028809,1.0,0.256288975477219,258.216949462891,83.8312530517578,2.17618441581726
InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,238.037857055664,87.4296264648438,47.4744834899902,22.7851371765137,11.7548627853394,0.0585708953440189,0.297381103038788,2.78632593154907,2.0,0.187592387199402,260.464965820312,129.255096435547,4.91351461410522
InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,206.664169311523,49.8733329772949,8.36466121673584,12.3811368942261,9.17886257171631,0.0396397635340691,0.741925239562988,17.5030517578125,1.0,0.265783756971359,217.734100341797,34.6613235473633,4.43915939331055
InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,213.494720458984,55.8731575012207,12.6176280975342,10.0895509719849,6.9924488067627,0.0715183764696121,0.545916140079498,15.0651121139526,2.0,0.290357887744904,185.576690673828,48.2127227783203,8.1062183380127
InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,221.511795043945,90.8629913330078,77.3967971801758,23.0555515289307,11.7824487686157,0.0363656729459763,0.320595443248749,3.77077031135559,2.0,0.298031270503998,357.632720947266,188.683013916016,2.30567955970764
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,85.5125503540039,31.7289047241211,105.944625854492,21.4155864715576,3.86641407012939,0.0344260111451149,0.413545697927475,11.847975730896,0.0,0.251303434371948,304.941467285156,285.531280517578,9.41197395324707
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%29,250.878265380859,106.745971679688,74.2950134277344,33.7275161743164,16.7164840698242,0.0508296750485897,0.204258933663368,2.68166565895081,5.0,0.218649342656136,284.65087890625,174.610855102539,1.27210199832916
InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,,,,40.8579635620117,7.38203477859497,,,,2.0,,,,
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,240.458877563477,80.7189102172852,31.9668350219727,14.5099296569824,10.9320697784424,0.0287605337798595,0.780284762382507,32.932445526123,1.0,0.421008199453354,274.987274169922,95.2281036376953,7.78613948822021
InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,216.908325195312,75.2672119140625,45.1418685913086,17.9247589111328,7.51724195480347,0.0671865120530128,0.419312238693237,14.6283826828003,1.0,0.254016548395157,239.559173583984,130.091796875,8.26608753204346
InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,295.680603027344,365.353881835938,126.313980102539,26.7791023254395,18.178897857666,0.0402944684028625,0.193593204021454,3.35760879516602,2.0,0.121865406632423,614.557556152344,90.4617385864258,2.90349769592285
InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,210.643692016602,67.5236053466797,35.2340812683105,12.6447582244873,6.559241771698,0.0780787020921707,0.420636683702469,16.1839733123779,2.0,0.23176221549511,181.197113037109,109.914703369141,9.19793701171875
InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,,,,40.2346878051758,18.0953121185303,,,,3.0,,,,
InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,289.906890869141,109.908569335938,33.8209762573242,25.6951026916504,17.5848979949951,0.0207749474793673,0.229195594787598,7.94155263900757,0.0,0.0946466848254204,379.116790771484,89.2099075317383,1.82996249198914
InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,261.748077392578,88.271484375,25.4582080841064,19.3635158538818,13.118483543396,0.0376327969133854,0.559560000896454,16.9714488983154,1.0,0.303332686424255,290.914093017578,75.4902572631836,4.85157585144043
InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,216.509796142578,85.806770324707,71.261344909668,15.3807582855225,9.13924217224121,0.0213618744164705,0.464115828275681,35.2299880981445,0.0,0.147976875305176,396.318206787109,179.808395385742,3.73839569091797
InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,240.497451782227,72.9678115844727,19.0859699249268,14.9431371688843,12.4148626327515,0.0434964820742607,0.51909738779068,13.5267238616943,2.0,0.177729547023773,266.065216064453,62.9061965942383,4.18337297439575
InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,502.681701660156,298.981842041016,54.7738952636719,41.0186195373535,29.3813819885254,0.0230249185115099,0.35413259267807,15.4506702423096,1.0,0.153220057487488,551.14404296875,92.0919952392578,0.573409140110016
InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,201.815582275391,71.5786514282227,54.2146797180176,14.9363441467285,8.74565601348877,0.0411083474755287,0.600044727325439,18.8999843597412,1.0,0.321850091218948,307.159576416016,152.857971191406,5.15486812591553
InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,157.975738525391,56.2057914733887,70.3789520263672,22.2847576141357,9.31524181365967,0.0347605496644974,0.370684623718262,12.9952697753906,0.0,0.225817576050758,292.612426757812,197.811752319336,3.46191430091858
InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,367.827117919922,174.216751098633,50.1158142089844,29.4462738037109,20.6357269287109,0.0335055068135262,0.339877158403397,9.78578853607178,2.0,0.265375077724457,368.724029541016,105.810470581055,1.4938782453537
InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,301.988067626953,113.024574279785,27.0522117614746,22.7951011657715,17.5848979949951,0.0217983722686768,0.405542314052582,15.2070455551147,0.0,0.0950225442647934,374.268341064453,72.2802581787109,1.90029239654541
InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,334.616912841797,132.141326904297,23.8072814941406,30.4110660552979,23.7089328765869,0.0273284744471312,0.400769293308258,0.566574275493622,2.0,0.171093374490738,360.624969482422,60.2863616943359,0.67796266078949
InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,191.081314086914,68.4775619506836,59.9505462646484,15.4271717071533,6.35282802581787,0.0544104650616646,0.407264024019241,25.2492961883545,2.0,0.2759148478508,273.634033203125,167.287353515625,17.2328186035156
InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,587.538391113281,409.123382568359,75.7586517333984,66.9289245605469,62.5690727233887,0.0361935570836067,0.143050521612167,0.362578570842743,7.0,0.171554133296013,607.726318359375,108.796318054199,0.378025144338608
InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,353.916381835938,138.836380004883,15.0517845153809,26.8842735290527,19.6777267456055,0.0397348813712597,0.52226310968399,13.5348491668701,1.0,0.276798814535141,338.960815429688,38.3694343566895,7.58683919906616
InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,244.249542236328,95.4402542114258,57.244499206543,25.0699291229248,10.9320697784424,0.0487724058330059,0.425906836986542,8.42989349365234,1.0,0.242122560739517,351.223297119141,146.499420166016,4.77777242660522
InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,299.519897460938,127.966758728027,54.5669021606445,24.28151512146,14.4384841918945,0.038664810359478,0.370631188154221,23.3165550231934,2.0,0.162536129355431,301.595520019531,127.719680786133,10.090184211731
InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,181.495956420898,76.5593414306641,101.376106262207,34.6278953552246,21.5501041412354,0.0331703834235668,0.285180956125259,10.5012674331665,2.0,0.199428483843803,328.300933837891,240.327987670898,0.338674873113632
InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,408.771209716797,192.532669067383,29.3116321563721,30.9426536560059,22.2973461151123,0.0325495265424252,0.432430922985077,10.0615520477295,1.0,0.154916271567345,447.736083984375,62.2322998046875,3.48189830780029
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,181.247421264648,55.6828308105469,38.7012939453125,16.164758682251,6.559241771698,0.0684055685997009,0.400645881891251,11.193151473999,0.0,0.244030743837357,186.475784301758,125.972579956055,8.84267711639404
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,425.127258300781,224.932846069336,55.009033203125,43.2050323486328,26.236967086792,0.0222922191023827,0.3845494389534,2.09174251556396,0.0,0.232796147465706,519.673889160156,103.968086242676,0.926986992359161
InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,316.787719726562,132.025405883789,41.6659889221191,31.788688659668,17.4913120269775,0.0303062684834003,0.155320033431053,3.73672342300415,0.0,0.0986850187182426,416.763000488281,99.9752655029297,1.64606857299805
InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,31.6251010894775,17.9448986053467,,,,0.0,,,,
InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,306.265502929688,135.755218505859,60.7241477966309,28.9655151367188,15.9924840927124,0.0414041541516781,0.3036068379879,0.415026158094406,2.0,0.285148501396179,397.026306152344,136.994445800781,3.21934533119202
InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,320.393615722656,130.364349365234,35.1935653686523,31.8822746276855,21.9577255249023,0.0191375967115164,0.182692155241966,3.95485901832581,0.0,0.0512381382286549,406.888092041016,86.4944610595703,1.10515522956848
InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,208.11735534668,67.3388290405273,37.3534202575684,20.216344833374,9.70365619659424,0.0383317954838276,0.487374514341354,25.1503295898438,1.0,0.245790988206863,271.958129882812,115.444465637207,3.69484210014343
InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,274.97705078125,103.759376525879,38.624813079834,14.1479301452637,9.61207008361816,0.0587081015110016,0.471571564674377,18.1111621856689,2.0,0.16896003484726,299.7900390625,102.361236572266,6.8176417350769
InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,208.557708740234,67.5159149169922,37.2837409973145,18.4563446044922,8.74565601348877,0.0428255349397659,0.57377564907074,24.5433979034424,0.0,0.347007542848587,259.494110107422,115.170051574707,7.44622182846069
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,127.384117126465,46.5502815246582,86.9905395507812,18.1111717224121,6.048828125,0.0229079537093639,0.252347499132156,18.2485771179199,0.0,0.248479709029198,365.432373046875,238.048248291016,1.4534695148468
InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,303.337524414062,111.846389770508,24.1075096130371,23.4151020050049,15.3048982620239,0.0263432264328003,0.1672582924366,0.378723442554474,0.0,0.136309921741486,368.719268798828,65.3817443847656,2.77421832084656
InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,205.200942993164,78.9553375244141,69.0932464599609,16.4191722869873,6.98282814025879,0.0599475279450417,0.482346028089523,17.9126148223877,1.0,0.294250011444092,281.015319824219,179.569869995117,11.2482662200928
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,219.467437744141,76.2377700805664,44.4324607849121,22.7851371765137,11.158863067627,0.053569532930851,0.338392823934555,11.8053779602051,2.0,0.205735564231873,216.001388549805,127.908767700195,4.41020202636719
InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,263.375671386719,86.9585952758789,22.053243637085,16.2767238616943,12.6852769851685,0.0427316911518574,0.51308262348175,19.7408275604248,2.0,0.27290004491806,276.829498291016,66.7937240600586,3.86374926567078
InChI%3D1S%2FC2H3N%2Fc1-2-3%2Fh1H3,228.571029663086,66.5703506469727,18.2537651062012,6.62037897109985,3.93962097167969,0.0422091297805309,1.0,62.6747741699219,1.0,0.425096929073334,228.571029663086,62.6747741699219,21.3498554229736
InChI%3D1S%2FC14H14NO4PS%2Fc1-2-18-20%2821%2C14-6-4-3-5-7-14%2919-13-10-8-12%289-11-13%2915%2816%2917%2Fh3-11H%2C2H2%2C1H3,341.962524414062,212.509506225586,173.679321289062,44.813102722168,26.7328987121582,0.0310669969767332,0.248583093285561,0.38228565454483,1.0,0.15088726580143,615.802124023438,279.478424072266,0.132994011044502
InChI%3D1S%2FC3H8O%2Fc1-2-3-4%2Fh4H%2C2-3H2%2C1H3,219.039566040039,61.4859466552734,17.3104953765869,11.4163436889648,8.74565601348877,0.0432270057499409,0.805009663105011,21.3897361755371,1.0,0.426643073558807,226.483703613281,61.6674766540527,11.7977733612061
InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,205.368209838867,80.0101165771484,71.7729721069336,19.4379653930664,6.84403514862061,0.0556645095348358,0.4108926653862,11.3390026092529,1.0,0.248917564749718,294.236267089844,184.225296020508,5.46802043914795
InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,52.4621772766113,21.7250003814697,149.760345458984,23.1747932434082,4.86520719528198,0.0108635956421494,0.142810046672821,8.64759826660156,0.0,0.198917925357819,414.107879638672,361.645721435547,0.713149845600128
InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,274.750579833984,105.354637145996,41.6835441589355,27.7371025085449,15.3048982620239,0.0367771908640862,0.475043147802353,24.2704677581787,0.0,0.28706431388855,310.530029296875,108.705009460449,6.26789426803589
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,339.733520507812,126.763679504395,12.4599180221558,26.8842735290527,19.6777267456055,0.0401194766163826,0.525565028190613,8.4266996383667,1.0,0.278763711452484,329.307891845703,33.3932571411133,7.74553155899048
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,280.781677246094,114.338638305664,51.4857940673828,18.0943431854248,10.065655708313,0.0488320738077164,0.436140477657318,27.4120788574219,2.0,0.191265404224396,281.159057617188,126.433792114258,11.7594013214111
InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,302.247131347656,107.676948547363,19.2404308319092,27.7371025085449,16.2628974914551,0.0330898277461529,0.507873058319092,22.9248828887939,1.0,0.236114040017128,311.115661621094,54.0075187683105,6.08888387680054
InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,353.700408935547,135.203262329102,10.9145736694336,26.8842735290527,21.5937252044678,0.0293311774730682,0.560956358909607,5.25590658187866,1.0,0.082998275756836,372.884063720703,28.5532245635986,1.77733683586121
InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,100.279243469238,70.6801071166992,43.317741394043,30.2807579040527,11.7192420959473,0.0149718308821321,0.17404505610466,1.20941174030304,0.0,0.0943442583084106,124.013648986816,327.025756835938,1.34825909137726
InChI%3D1S%2FC6H14O2%2Fc1-5%287%294-6%282%2C3%298%2Fh5%2C7-8H%2C4H2%2C1-3H3,264.281707763672,89.2416458129883,24.7835826873779,21.4991016387939,15.3048982620239,0.0442921780049801,0.439341247081757,7.03171014785767,2.0,0.23552143573761,255.016693115234,73.3945159912109,4.39742279052734
InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,273.314086914062,120.963752746582,74.9146270751953,32.9187240600586,13.3452768325806,0.0540247410535812,0.260224342346191,6.99588346481323,2.0,0.158806562423706,331.034698486328,169.26741027832,3.80120277404785
InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,160.865447998047,66.9355773925781,106.200859069824,24.7559642791748,7.68403482437134,0.0229445528239012,0.38729339838028,16.5665740966797,1.0,0.212869361042976,373.321411132812,255.231216430664,0.241000354290009
InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,,,,23.2051372528076,13.4948625564575,,,,2.0,,,,
InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,213.792419433594,99.9517669677734,118.621147155762,32.1403427124023,12.3376560211182,0.0299224592745304,0.308893978595734,3.52757692337036,0.0,0.157588109374046,456.097808837891,253.725402832031,0.381606876850128
InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,233.723266601562,80.4934158325195,38.1153602600098,21.5499305725098,10.9320697784424,0.0400959141552448,0.53296959400177,19.2613506317139,0.0,0.322068750858307,286.554840087891,110.672981262207,6.98944854736328
InChI%3D1S%2FC17H18O2%2Fc1-17%282%2C3%2914-7-9-15%2810-8-14%2919-16-6-4-5-13%2811-16%2912-18%2Fh4-12H%2C1-3H3,378.879974365234,208.044738769531,93.4711380004883,43.5262756347656,22.5517253875732,0.0353513173758984,0.265791296958923,3.79985594749451,1.0,0.128366842865944,487.818084716797,170.224639892578,2.02655601501465
InChI%3D1S%2FC8H12O2%2Fc1-8%282%294-6%289%293-7%2810%295-8%2Fh3-5H2%2C1-2H3,231.505889892578,76.8159866333008,33.2819366455078,23.6855163574219,15.0344839096069,0.0226052179932594,0.405226320028305,18.2338104248047,2.0,0.190567582845688,241.475112915039,100.304183959961,0.395544171333313
InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,254.330673217773,111.188346862793,79.9382247924805,25.0427227020264,18.1932773590088,0.0233328063040972,0.226982742547989,4.01427459716797,4.0,0.213865876197815,338.867401123047,182.849578857422,0.443902343511581
InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,280.087371826172,138.512802124023,106.051322937012,33.6299285888672,11.6500701904297,0.0419689603149891,0.273009747266769,5.05766344070435,2.0,0.175796866416931,446.191314697266,214.446868896484,0.464400261640549
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,302.801361083984,138.803283691406,71.3246688842773,29.5943088531494,22.6656913757324,0.0377795845270157,0.217999920248985,7.31969165802002,4.0,0.204176470637321,352.066986083984,155.595794677734,1.72726905345917
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,184.775024414062,59.3094444274902,43.7199478149414,8.74917221069336,5.33082818984985,0.0502809248864651,0.704080760478973,37.7768745422363,1.0,0.33529144525528,267.327728271484,136.206893920898,17.3456420898438
InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,224.538619995117,59.3189735412598,10.4729442596436,11.0543441772461,7.42565584182739,0.0623675547540188,0.5,7.21584558486938,2.0,0.179841175675392,224.538619995117,39.6429710388184,4.59113740921021
InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,169.590301513672,59.8732299804688,64.7684631347656,16.1827583312988,9.13924217224121,0.0448364540934563,0.587085962295532,25.9821681976318,1.0,0.312619924545288,266.315826416016,183.456008911133,13.2783231735229
InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,169.269927978516,46.4330215454102,28.8148593902588,9.83596515655518,5.88603496551514,0.0532479174435139,0.697343468666077,25.4400825500488,1.0,0.371335417032242,205.55598449707,105.04354095459,11.9852466583252
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,162.480743408203,53.7570686340332,55.7059211730957,16.5979652404785,6.72203493118286,0.0315909199416637,0.254671931266785,11.5391521453857,0.0,0.254047274589539,330.851898193359,168.371170043945,1.67778337001801
InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,229.547210693359,68.0641632080078,19.8569068908691,16.3275508880615,8.97244930267334,0.036788497120142,0.607515275478363,17.3560161590576,1.0,0.192901566624641,267.946014404297,66.967658996582,4.28444719314575
InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,260.582244873047,101.943992614746,51.1061058044434,28.7855167388916,20.1344833374023,0.0268349535763264,0.258083432912827,8.74640846252441,4.0,0.200389608740807,315.307891845703,130.633926391602,0.825559735298157
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,201.818634033203,50.4843788146973,12.0892753601074,13.978343963623,12.5776557922363,0.047974955290556,0.5,12.0750389099121,2.0,0.093886747956276,201.818634033203,48.3286323547363,0.280498087406158
InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,365.746704101562,155.817001342773,25.6797428131104,30.4110660552979,23.7089328765869,0.0320783890783787,0.333715349435806,13.8755989074707,2.0,0.222106233239174,382.854766845703,60.2776412963867,2.34694027900696
InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,143.809478759766,54.6842651367188,89.9095611572266,19.1911716461182,5.21282815933228,0.0512944236397743,0.366105407476425,16.9739608764648,0.0,0.222823843359947,243.824737548828,236.445465087891,7.19680690765381
InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,122.524139404297,56.0688934326172,153.342651367188,29.4123783111572,14.0496206283569,0.0293576996773481,0.653269469738007,17.0416049957275,0.0,0.396946519613266,392.483001708984,335.090911865234,15.4989414215088
InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,369.270111083984,171.565795898438,44.2946853637695,25.3718948364258,17.6881046295166,0.0233354885131121,0.310888767242432,26.2468166351318,0.0,0.0989908128976822,464.607879638672,95.3377838134766,2.35850024223328
InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,109.578620910645,45.7305297851562,128.434448242188,22.217586517334,3.86641407012939,0.0448310077190399,0.293390810489655,7.09376573562622,0.0,0.179367944598198,317.1513671875,307.752166748047,5.54724502563477
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,190.529449462891,71.610725402832,69.6534118652344,12.3071718215942,5.21282815933228,0.029370503500104,0.476484477519989,36.4689674377441,0.0,0.231378927826881,375.851196289062,185.321762084961,11.5423889160156
InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,473.765655517578,274.963317871094,61.8756675720215,56.807788848877,33.7542114257812,0.0419266261160374,0.229145035147667,4.80298185348511,2.0,0.183492049574852,484.362060546875,106.612648010254,2.72371244430542
InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,292.771453857422,133.578918457031,74.5911865234375,29.023136138916,12.1168632507324,0.0443251505494118,0.31835675239563,11.1154546737671,2.0,0.213520795106888,393.155548095703,163.485153198242,4.37814140319824
InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,228.006744384766,66.3184432983398,18.2821178436279,16.2699298858643,11.8900699615479,0.0300483498722315,0.64323902130127,34.4025497436523,1.0,0.254211097955704,237.378448486328,62.8550071716309,2.39038419723511
InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,274.190490722656,112.932807922363,56.7100219726562,24.9139308929443,13.8060703277588,0.0374114252626896,0.332659155130386,11.3306112289429,1.0,0.201584324240685,310.934356689453,137.686721801758,1.32891845703125
InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,331.388275146484,121.714302062988,13.1847629547119,24.7554817199707,17.9245185852051,0.0350510068237782,0.502277791500092,11.7754688262939,1.0,0.179938569664955,343.841949462891,35.8978004455566,3.97264862060547
InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,217.519714355469,141.582809448242,282.083374023438,42.3431358337402,11.9388628005981,0.0361912623047829,0.277961194515228,4.49629878997803,1.0,0.225426197052002,587.241455078125,433.376708984375,5.72110557556152
InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,437.397125244141,216.175765991211,28.0897445678711,34.0362396240234,24.4837608337402,0.0317233577370644,0.404318630695343,9.33600234985352,1.0,0.144845172762871,471.141540527344,56.8351097106934,3.22029328346252
InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,107.300834655762,33.1846542358398,62.4616966247559,17.5871715545654,5.21282815933228,0.0225243717432022,0.321488827466965,23.065408706665,0.0,0.183834508061409,309.267456054688,201.966613769531,1.03486120700836
InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,264.080871582031,84.424919128418,17.7789707183838,13.1831369400024,11.0948629379272,0.0496146492660046,0.538345456123352,10.1034374237061,2.0,0.166586115956306,264.080871582031,55.6125640869141,3.88054323196411
InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,186.445022583008,64.0328521728516,53.9188270568848,18.7267570495605,7.51724195480347,0.0663833469152451,0.328806936740875,12.3137226104736,1.0,0.198836371302605,189.364044189453,156.99592590332,3.57611680030823
InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,232.324630737305,81.366195678711,41.2922515869141,16.5403442382812,11.6196556091309,0.0510045737028122,0.372160762548447,18.1450023651123,3.0,0.270037800073624,225.91618347168,117.901641845703,1.37575662136078
InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,184.318542480469,66.4396896362305,63.4926071166992,18.3647575378418,7.15524196624756,0.0434475392103195,0.43228867650032,15.9913320541382,1.0,0.180824369192123,323.468963623047,176.142684936523,1.22832345962524
InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,302.098693847656,106.375564575195,17.6142692565918,25.550687789917,19.4073123931885,0.0228659845888615,0.662963390350342,5.87181806564331,1.0,0.115164667367935,343.264984130859,50.0232124328613,0.0
InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,522.927673339844,308.419250488281,39.436882019043,44.2842407226562,33.4677619934082,0.0451845191419125,0.209955886006355,2.24821877479553,2.0,0.0740679726004601,542.771789550781,66.8656005859375,0.20964041352272
InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,257.743988037109,89.5899505615234,31.2307929992676,20.7479305267334,10.9320697784424,0.0297258980572224,0.141303911805153,1.59977436065674,0.0,0.149598017334938,347.5927734375,89.8488006591797,3.32596158981323
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,238.940246582031,78.8765335083008,30.0959987640381,20.7479305267334,10.9320697784424,0.0319911129772663,0.139904662966728,4.71219968795776,0.0,0.140554934740067,330.109893798828,91.1696395874023,2.75489544868469
InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,216.946380615234,74.1245346069336,42.6153259277344,21.8203449249268,11.6196556091309,0.0519134104251862,0.314166814088821,8.93816757202148,1.0,0.191778019070625,238.815856933594,124.725776672363,2.83824753761292
InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,269.688537597656,147.745910644531,152.381652832031,34.1783447265625,12.4596557617188,0.0426178090274334,0.283772706985474,3.87105011940002,1.0,0.137083455920219,487.179016113281,278.150451660156,6.05708122253418
InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,372.643402099609,166.395111083984,32.9906768798828,28.6442737579346,20.6357269287109,0.0237334277480841,0.473349720239639,16.5135669708252,1.0,0.20480090379715,411.639739990234,73.8829345703125,0.888818264007568
InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,212.191772460938,76.0640716552734,52.4356079101562,22.6223430633545,11.6196556091309,0.0533753633499146,0.262844502925873,9.27455043792725,2.0,0.215590640902519,213.750915527344,146.276748657227,1.66110849380493
InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,205.137588500977,73.6120758056641,55.1558380126953,18.7107582092285,7.18924188613892,0.0440719872713089,0.532572686672211,10.4936399459839,1.0,0.218528717756271,339.138793945312,153.704879760742,6.65200042724609
InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,322.842956542969,131.960723876953,35.1124649047852,25.821102142334,20.094898223877,0.0358944348990917,0.339600324630737,3.81054401397705,3.0,0.258689552545547,357.782409667969,85.9029235839844,1.36675357818604
InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,346.232177734375,137.011825561523,19.5843925476074,34.4694442749023,22.7305545806885,0.0373481698334217,0.332225292921066,5.08811807632446,2.0,0.121431134641171,365.415863037109,49.4902305603027,1.73535323143005
InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,357.156616210938,198.419204711914,110.219253540039,33.450309753418,15.4676914215088,0.0469978004693985,0.30671900510788,2.77773308753967,1.0,0.11171367764473,509.651123046875,198.395782470703,3.32888865470886
InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,165.447326660156,58.4516067504883,66.3652877807617,21.3607578277588,7.63924217224121,0.0260180030018091,0.421857237815857,23.1224060058594,1.0,0.254720419645309,298.483367919922,187.847015380859,2.8838210105896
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,263.250854492188,81.5087890625,14.3582401275635,15.9079303741455,12.2520704269409,0.0438458062708378,0.471505552530289,4.90210580825806,2.0,0.193905726075172,289.00732421875,46.3731460571289,4.0493745803833
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,273.428527832031,94.1108093261719,24.3545570373535,23.841516494751,13.118483543396,0.0278167743235826,0.134284555912018,1.56253528594971,0.0,0.142807096242905,344.18798828125,70.7594680786133,2.09454011917114
InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1,297.575378417969,102.418914794922,16.0396137237549,30.4042739868164,19.6777267456055,0.0324646458029747,0.528392553329468,12.6102409362793,1.0,0.283343851566315,303.632751464844,46.6026649475098,4.72618246078491
InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,312.296966552734,109.433532714844,13.3571262359619,27.8490676879883,20.110933303833,0.0289546996355057,0.487777382135391,7.2262134552002,1.0,0.178148671984673,335.600402832031,38.1180229187012,2.94393706321716
InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,293.412658691406,112.750968933105,34.9158515930176,25.6083087921143,14.8716907501221,0.0326014682650566,0.453236699104309,3.11029887199402,1.0,0.200786650180817,377.411987304688,90.8617630004883,2.65620350837708
InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,,,,24.6883087158203,17.0316905975342,,,,1.0,,,,
InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,200.847152709961,59.8476295471191,28.9420566558838,8.75596523284912,5.46603488922119,0.0596449002623558,0.601848840713501,21.2021465301514,0.0,0.557863891124725,214.853393554688,97.1288223266602,26.7184638977051
InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,262.388366699219,90.1013870239258,27.8149032592773,19.7967224121094,12.0252771377563,0.050983902066946,0.455906242132187,12.191686630249,0.0,0.422991335391998,271.673645019531,81.0010528564453,19.0236644744873
InChI%3D1S%2FC3H6O2.Na%2Fc1-2-3%284%295%3B%2Fh2H2%2C1H3%2C%28H%2C4%2C5%29%3B%2Fq%3B%2B1%2Fp-1,,,,33.8179664611816,7.38203477859497,,,,2.0,,,,
InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,278.460693359375,109.357269287109,44.8722496032715,21.1235160827637,13.118483543396,0.047462236136198,0.500778317451477,14.917631149292,1.0,0.278809010982513,323.244812011719,114.259971618652,11.0650806427002
InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,296.291107177734,110.277206420898,28.2497501373291,21.92551612854,15.9924840927124,0.0298311393707991,0.401249706745148,0.742763817310333,2.0,0.37431925535202,338.180694580078,75.900993347168,1.8364063501358
InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,245.000534057617,77.1087951660156,21.9455986022949,17.0719299316406,13.8060703277588,0.0304731987416744,0.46658119559288,3.97302317619324,2.0,0.381613403558731,246.66731262207,69.7285385131836,3.09631633758545
InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,278.560821533203,94.3938446044922,20.434009552002,18.5683097839355,13.5516910552979,0.0319521240890026,0.61592823266983,7.582763671875,1.0,0.222987800836563,326.551483154297,60.3017578125,5.13026475906372