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

SMILES,VP-0,XLogP,VP-1,ATSc2,ATSc3,khs.dsCH,WPSA-1,ATSc4,WNSA-1,RNCG,C1SP2,THSA,nAtomP,ALogp2,PNSA-1,ALogP
InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,9.12875461578369,1.79900002479553,4.45978212356567,-0.330592721700668,0.211008235812187,0.0,137.075897216797,-0.146659672260284,107.76171875,0.208062425255775,2.0,383.036682128906,15.0,0.000585640023928136,217.783737182617,-0.0241999998688698
InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,9.07907676696777,3.76699995994568,5.04576730728149,-0.121978618204594,0.0604772008955479,0.0,168.261749267578,-0.0300540383905172,55.8737640380859,0.296509265899658,1.0,439.315338134766,9.0,0.507798731327057,118.019180297852,0.712599992752075
InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,4.76037120819092,1.03299999237061,2.47171783447266,-0.0982278883457184,0.0126126389950514,0.0,66.2682189941406,0.0218612607568502,55.1667976379395,0.462030112743378,0.0,251.881210327148,7.0,0.080655999481678,158.30908203125,0.284000009298325
InChI%3D1S%2FC8H8Cl2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H%2C5-6H2,,3.7039999961853,,,,,65.1539001464844,,72.5569686889648,0.272316128015518,,371.094146728516,6.0,2.28553915023804,195.521728515625,1.51180005073547
InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,5.87831497192383,2.98200011253357,3.33073353767395,-0.0385538749396801,0.00263515952974558,1.0,115.257415771484,0.00362430140376091,60.2379417419434,0.3874451816082,1.0,411.175659179688,7.0,0.0892216935753822,143.792861938477,0.298700004816055
InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,4.75661468505859,2.36700010299683,2.54497408866882,-0.0237379856407642,-0.0129380654543638,0.0,57.6578598022461,-0.00100556667894125,28.4776554107666,0.574418127536774,0.0,237.681579589844,7.0,0.033014889806509,97.0315856933594,0.181700006127357
InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,7.8111743927002,4.2649998664856,5.02333450317383,-0.0336307436227798,-0.00744553282856941,0.0,265.861602783203,-0.000603174732532352,52.4488830566406,0.457969725131989,0.0,505.292938232422,0.0,7.29756212234497,92.963134765625,-2.7014000415802
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,5.52032470703125,1.54799997806549,2.83907103538513,0.00578310946002603,-0.0449167415499687,0.0,52.3871154785156,-0.0886714607477188,57.7507629394531,0.360040187835693,0.0,269.727172851562,11.0,1.57954621315002,174.016067504883,-1.25680005550385
InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,5.79499959945679,1.26800000667572,3.06416654586792,-0.0307433605194092,-0.0294805485755205,0.0,71.9436416625977,8.49978096084669e-05,39.0978660583496,0.384555906057358,0.0,272.223083496094,9.0,1.00761449337006,117.330352783203,-1.00380003452301
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%2C1-4H3,13.9392910003662,2.00699996948242,9.76392078399658,-0.566419005393982,0.359758257865906,0.0,310.921203613281,-0.214574784040451,96.053810119629,0.166259571909904,2.0,553.075439453125,4.0,3.85768890380859,150.567321777344,1.96410000324249
InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,8.28631019592285,2.49499988555908,4.09036874771118,-0.172798112034798,0.0812896341085434,0.0,33.822265625,-0.0416566878557205,74.2342681884766,0.304477363824844,0.0,317.321441650391,0.0,3.97523832321167,225.828582763672,1.99380004405975
InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,9.27220916748047,4.98999977111816,5.76478433609009,-0.0234891343861818,-0.0351925380527973,0.0,237.220855712891,-0.00172985868994147,29.6486263275146,0.377928704023361,0.0,480.995544433594,1.0,6.10979509353638,57.3924980163574,-2.47180008888245
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InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,3.5685338973999,0.851000010967255,2.02333450317383,-0.0336307398974895,-0.00744548672810197,0.0,130.103591918945,-0.000602977932430804,35.7991256713867,0.726159512996674,0.0,309.573486328125,0.0,0.947507560253143,87.8912582397461,-0.973399996757507
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InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,6.8520302772522,2.72900009155273,3.90403032302856,-0.165358111262321,0.0505840219557285,0.0,154.970413208008,-0.0157026406377554,45.5932426452637,0.377485722303391,1.0,375.441589355469,3.0,1.36960208415985,101.806228637695,-1.17030000686646
InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,3.3998122215271,1.15600001811981,1.85105729103088,-0.0442660227417946,-0.0192874670028687,1.0,97.775047302246,-0.0023360603954643,31.8607425689697,0.72569751739502,1.0,306.908142089844,1.0,0.155472487211227,88.4898452758789,-0.394300013780594
InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,5.92889308929443,3.7720000743866,3.16269135475159,-0.206662490963936,0.0408621728420258,1.0,68.6499710083008,0.0276095736771822,85.2746429443359,0.298063278198242,1.0,332.307556152344,8.0,0.820292472839355,217.353118896484,0.905700027942657
InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,7.7829794883728,4.60200023651123,4.42894697189331,-0.114605247974396,-0.0264944415539503,0.0,108.582206726074,-0.0290279928594828,103.206611633301,0.332711577415466,0.0,348.088928222656,13.0,0.648508071899414,224.262161254883,0.805299997329712
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%29,10.0411748886108,,5.72695827484131,-0.267260909080505,0.0627587363123894,0.0,,-0.0235917773097754,,,1.0,,10.0,0.860256254673004,,-0.927500009536743
InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,6.87831497192383,6.24399995803833,4.44514083862305,0.0,0.0,0.0,92.2666473388672,0.0,43.2935981750488,0.122065909206867,0.0,368.18505859375,10.0,0.0155750401318073,117.58650970459,0.124799996614456
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,4.87234973907471,2.64599990844727,2.88918519020081,-0.0787805616855621,-0.00726826256141067,0.0,71.8294830322266,0.00396911660209298,36.4520378112793,0.604933142662048,0.0,305.367156982422,7.0,0.0237468108534813,110.775733947754,-0.154100000858307
InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,6.52709770202637,3.05999994277954,4.11535501480103,-0.0120891109108925,-0.00252518872730434,0.0,143.89860534668,-0.000196016044355929,15.2370939254761,0.464744687080383,0.0,375.974700927734,0.0,5.83222484588623,38.1960411071777,-2.41499996185303
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InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,3.96410155296326,1.97699999809265,2.19935870170593,-0.00865923427045345,-0.00447217142209411,0.0,59.4881210327148,-0.000343292398611084,28.0415210723877,0.526972889900208,0.0,276.297668457031,7.0,0.562350034713745,94.7815856933594,-0.749899983406067
InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,4.43072128295898,2.99699997901917,3.13299322128296,0.00018538095173426,-0.00139288359787315,2.0,78.4993286132812,-0.000279518630122766,22.5648365020752,0.243879184126854,0.0,317.905914306641,2.0,0.184212639927864,70.979606628418,0.429199993610382
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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%29,10.2831439971924,1.00399994850159,5.80563545227051,-0.254723221063614,0.146929457783699,0.0,116.25756072998,-0.106204174458981,56.0771102905273,0.251945078372955,1.0,349.565032958984,3.0,0.0901800915598869,135.082565307617,-0.300300002098083
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InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,5.88541078567505,1.61099994182587,2.95679569244385,-0.18455383181572,0.077339380979538,1.0,112.154495239258,-0.0248608682304621,28.7684497833252,0.385390371084213,2.0,329.865051269531,5.0,1.1972736120224,76.6347274780273,1.09420001506805
InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,7.6069188117981,2.12700009346008,4.51640272140503,-0.0253007356077433,-0.0258152820169926,0.0,95.5098724365234,-0.00740462262183428,19.9805221557617,0.493609577417374,0.0,299.284881591797,2.0,0.939542472362518,58.7941207885742,0.969299972057343
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,5.55870962142944,2.33400011062622,2.93449974060059,-0.0373060740530491,-0.0308825224637985,1.0,74.4532318115234,0.0028514452278614,73.6141128540039,0.4180548787117,1.0,337.975952148438,11.0,0.0571210011839867,191.307266235352,-0.238999992609024
InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,6.72057580947876,2.87299990653992,3.52695441246033,-0.0525766164064407,0.00954244844615459,0.0,61.5456123352051,0.00168076355475932,83.7656707763672,0.381090223789215,1.0,288.06640625,9.0,0.651571810245514,219.743682861328,0.807200014591217
InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,3.43915748596191,-0.882000029087067,1.72718024253845,-0.0145403733476996,-0.031295120716095,0.0,92.3708419799805,0.01418103184551,27.7645587921143,0.466913968324661,0.0,290.528106689453,0.0,2.21206140518188,80.1042022705078,-1.48730003833771
InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,9.43822479248047,3.44899988174438,5.26788663864136,-0.062133327126503,-0.0262053851038218,0.0,110.283584594727,-0.0441471897065639,100.13077545166,0.311814188957214,0.0,395.637847900391,14.0,0.390625,218.288024902344,0.625
InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,4.89050817489624,1.92900002002716,2.61790370941162,-0.0265416540205479,-0.0606669150292873,0.0,51.0637474060059,0.0247080679982901,58.4782829284668,0.534971296787262,0.0,263.230682373047,7.0,0.080655999481678,176.68684387207,0.284000009298325
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%2C1-2H3,12.1850347518921,5.03399991989136,7.13541078567505,-0.324921071529388,0.174015462398529,0.0,342.458892822266,-0.0762209370732307,136.120544433594,0.18797579407692,2.0,614.408935546875,12.0,1.46023058891296,196.764465332031,-1.20840001106262
InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,1.02456390857697,-1.67900002002716,0.258198887109756,-0.00120552268344909,-0.000243767673964612,0.0,,0.0,,,0.0,,3.0,,,
InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,7.24817848205566,3.45199990272522,4.18095970153809,-0.0506680272519588,-0.00511300191283226,0.0,112.588157653809,0.00875420309603214,26.2914943695068,0.423399031162262,0.0,371.428588867188,7.0,0.516385972499847,70.5498275756836,0.7185999751091
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%2C1-2H3,10.0303344726562,2.92600011825562,5.71874380111694,-0.360617637634277,0.186753869056702,2.0,218.270645141602,-0.0341979824006557,65.0614776611328,0.216476455330849,2.0,410.846221923828,8.0,0.910116016864777,122.2294921875,-0.953999996185303
InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,4.76037120819092,0.917999982833862,2.47770094871521,-0.0806084275245667,-0.0610317252576351,0.0,56.4910926818848,0.0654327645897865,50.9649238586426,0.46602588891983,0.0,237.668655395508,7.0,0.00538755999878049,155.473373413086,0.0733999982476234
InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,10.0626316070557,5.90500020980835,6.61535501480103,-0.0120891109108925,-0.00252518872730434,0.0,324.265380859375,-0.000196016044355929,54.8872833251953,0.338333487510681,0.0,592.280151367188,0.0,14.8610248565674,89.1383743286133,-3.85500001907349
InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,7.18846654891968,2.49000000953674,3.8153703212738,-0.0573972910642624,-0.0400949828326702,0.0,94.7494812011719,-0.0959697291254997,57.4306640625,0.34218618273735,0.0,359.303009033203,11.0,0.357484400272369,147.219329833984,-0.597899973392487
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-,11.9560508728027,3.16700005531311,7.36116933822632,-0.390207439661026,0.15945890545845,4.0,353.246215820312,-0.0404978170990944,180.766738891602,0.199881196022034,1.0,603.685485839844,15.0,0.901360332965851,247.367492675781,-0.949400007724762
InChI%3D1S%2FC3H8O%2Fc1-3%282%294%2Fh3-4H%2C1-2H3,,0.38400000333786,,,,,46.8559875488281,,11.0096569061279,0.833637833595276,,189.084808349609,0.0,0.166545614600182,45.7681541442871,-0.408100008964539
InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,9.5710678100586,4.80000019073486,6.12132024765015,-0.0352888740599155,-7.01408644090407e-05,0.0,202.551223754883,0.00270004174672067,11.4615592956543,0.368350714445114,0.0,460.671295166016,0.0,6.75272178649902,24.7755813598633,-2.59859991073608
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,5.89050817489624,3.46900010108948,3.11192059516907,-0.176426112651825,0.0404129661619663,0.0,69.1557083129883,0.0275987070053816,94.5070266723633,0.272688388824463,0.0,329.384643554688,8.0,1.28323578834534,233.608795166016,1.1327999830246
InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,3.31649661064148,0.24099999666214,1.31649661064148,-0.17918872833252,0.0687391087412834,0.0,67.2945175170898,-0.0291414204984903,20.0388164520264,0.545291900634766,1.0,221.298431396484,3.0,0.000445209996541962,67.8081741333008,0.0210999995470047
InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,4.41421365737915,2.74000000953674,1.95710682868958,-0.000661304569803178,-0.00161157094407827,0.0,77.1109390258789,0.000661304569803178,35.5269966125488,0.250435680150986,2.0,335.615753173828,4.0,5.32594060897827,105.856163024902,2.30780005455017
InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,9.6200532913208,2.44899988174438,4.88737678527832,-0.0298891365528107,-0.0506889298558235,0.0,51.8313217163086,0.0202287714928389,122.68399810791,0.477038651704788,0.0,320.906005859375,9.0,5.83029317855835,293.677825927734,2.41459989547729
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,4.55224370956421,2.03699994087219,2.44203591346741,-0.0215894691646099,-0.0465281717479229,0.0,60.146411895752,0.0210432112216949,47.8030891418457,0.449470728635788,0.0,328.556701660156,0.0,2.25330114364624,145.494186401367,1.50109994411469
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,3.46410155296326,4.06199979782104,2.0,0.0,0.0,0.0,43.2315902709961,0.0,23.7303104400635,0.16666667163372,0.0,258.769989013672,6.0,0.0,91.7042694091797,0.0
InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,5.9303412437439,2.35999989509583,3.45090413093567,-0.0441078767180443,-0.00416907155886292,0.0,127.174621582031,0.000961046782322228,50.3885498046875,0.46796640753746,0.0,373.689697265625,2.0,0.716562271118164,119.579139709473,-0.846499979496002
InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,5.84740591049194,2.52600002288818,3.17242455482483,-0.0452871806919575,-0.0154798505827785,1.0,89.8541488647461,-0.00441589532420039,27.7996501922607,0.527802407741547,1.0,298.409088134766,1.0,8.10000017281709e-07,81.0468902587891,-0.000899999984540045
InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,7.4040093421936,1.02499997615814,3.62742948532104,-0.21348075568676,-0.00588900409638882,1.0,109.78116607666,-0.353058606386185,53.7784614562988,0.265454649925232,1.0,268.655822753906,11.0,0.571989715099335,132.97509765625,-0.75629997253418
InChI%3D1S%2F4C4H9.Sn%2Fc4%2A1-3-4-2%3B%2Fh4%2A1%2C3-4H2%2C2H3%3B,,10.46399974823,,,,,,,,,,,0.0,3.58572101593018,,-1.89359998703003
InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,5.81315803527832,2.04099988937378,3.02858734130859,-0.0340365767478943,-0.00624568201601505,0.0,74.1573715209961,-0.00392936496064067,52.8999900817871,0.560090601444244,0.0,299.745513916016,7.0,0.857475996017456,148.407440185547,0.925999999046326
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,6.74681758880615,3.22900009155273,3.29882264137268,-0.0902454033493996,-0.121731474995613,0.0,13.4338865280151,0.0872979238629341,106.583801269531,0.225695297122002,0.0,331.749176025391,0.0,8.33938884735107,307.658264160156,2.88779997825623
InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,5.1370677947998,-0.504000008106232,3.39736652374268,-0.121226221323013,-0.096980981528759,0.0,74.5916366577148,0.121226221323013,6.89407062530518,0.5,0.0,261.306030273438,0.0,0.0092160003259778,24.150993347168,0.096000000834465
InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,7.92147779464722,2.75799989700317,4.49819612503052,-0.109300218522549,-0.0246657505631447,0.0,123.996116638184,-0.0260392632335424,93.7831726074219,0.285271525382996,0.0,318.607238769531,15.0,1.15498006343842,200.963241577148,-1.07469999790192
InChI%3D1S%2FC6H14N2O%2Fc9-6-5-8-3-1-7-2-4-8%2Fh7%2C9H%2C1-6H2,,-1.24199998378754,,,,,103.38809967041,,15.3117227554321,0.391884118318558,,259.713104248047,0.0,0.636644423007965,44.4425582885742,-0.797900021076202
InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,7.21517848968506,6.66099977493286,4.47134399414062,0.0,0.0,0.0,141.139923095703,0.0,40.1582946777344,0.108760438859463,0.0,425.791290283203,6.0,0.562950074672699,94.3145065307617,-0.750299990177155
InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,5.20382833480835,2.1159999370575,2.77456378936768,-0.0547796674072742,0.00393019709736109,0.0,67.2986755371094,-0.0928781479597092,53.7339286804199,0.304292470216751,1.0,212.836059570312,10.0,0.293655604124069,154.453369140625,-0.541899979114532
InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,4.48559856414795,0.731000006198883,2.14749979972839,-0.0240783374756575,-0.0323649272322655,0.0,72.4092864990234,-0.00360973225906491,26.5974292755127,0.718521237373352,0.0,269.371948242188,1.0,0.23078416287899,84.529312133789,0.480399996042252
InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,9.46307468414307,4.96799993515015,6.10874891281128,-0.000431486434536055,-0.0375295095145702,0.0,164.459899902344,-0.00435106921941042,87.984733581543,0.276937991380692,0.0,460.005187988281,6.0,0.248004004359245,175.115371704102,-0.497999995946884
InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,6.69023466110229,2.95099997520447,4.026038646698,-0.008552186191082,-0.00479573383927345,0.0,139.677993774414,-0.000169157283380628,14.0637159347534,0.471219152212143,0.0,373.779693603516,0.0,4.56976127624512,35.8677597045898,-2.13770008087158
InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,6.48509359359741,2.0239999294281,4.22960424423218,-0.0879903137683868,-0.0628165900707245,0.0,72.0328216552734,0.0685847923159599,27.957633972168,0.606658339500427,0.0,304.650268554688,0.0,0.0244922507554293,88.4140243530273,-0.156499996781349
InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,2.7882137298584,0.925999999046326,1.23672783374786,-0.152863025665283,-0.149634882807732,0.0,24.0204200744629,0.106006979942322,39.5567207336426,0.433564394712448,0.0,181.786651611328,0.0,0.42172035574913,156.880798339844,0.649399995803833
InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,7.74817848205566,4.63500022888184,4.34139728546143,-0.0162840001285076,-0.0185532737523317,0.0,128.528884887695,-0.000406778097385541,45.2311553955078,0.453823357820511,0.0,376.342742919922,6.0,0.204123243689537,108.508239746094,0.451799988746643
InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,5.26037120819092,1.39499998092651,2.75219416618347,-0.0373336896300316,-0.0668828785419464,0.0,52.3559494018555,-0.01179139316082,57.7749061584473,0.392114788293839,0.0,210.492492675781,8.0,0.0310816895216703,174.094375610352,-0.176300004124641
InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,4.30940103530884,3.00399994850159,2.15470051765442,-0.0013001092011109,-4.49999570264481e-05,4.0,75.8123779296875,0.00037234285264276,17.5460586547852,0.217903792858124,0.0,305.546142578125,4.0,3.29277324676514,57.425235748291,1.81459999084473
InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,2.43877744674683,0.11599999666214,1.13272440433502,-0.0430506281554699,-0.00249569374136627,1.0,55.3716125488281,0.000472597486805171,32.7360572814941,0.701161861419678,1.0,235.922637939453,2.0,0.0669774413108826,110.285781860352,0.258799999952316
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,,0.211999997496605,,-0.178059175610542,0.0212811324745417,0.0,150.894821166992,-0.130712732672691,95.0822372436523,0.237717106938362,0.0,471.259033203125,6.0,,191.713226318359,
InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,7.4633412361145,1.12000000476837,3.95825433731079,-0.0790947452187538,-0.0810563489794731,0.0,110.991104125977,0.094440884888172,20.4779949188232,0.443527340888977,0.0,323.530700683594,0.0,0.102080248296261,56.4775161743164,-0.319499999284744
InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,6.91631984710693,3.91300010681152,4.11058950424194,-0.0800573453307152,-0.0142800267785788,0.0,141.103881835938,0.00957489665597677,44.5585021972656,0.467953950166702,0.0,424.933502197266,7.0,0.445155829191208,103.41145324707,-0.667200028896332
InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,7.95972204208374,1.47399997711182,3.99703764915466,-0.149694293737411,-0.0997314155101776,1.0,68.6012725830078,0.0941215753555298,68.9540557861328,0.311620384454727,1.0,266.109985351562,10.0,0.033966489136219,185.917861938477,0.184300005435944
InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,8.52628993988037,2.35800004005432,4.75629377365112,-0.10069166123867,-0.0194314923137426,1.0,153.727920532227,-0.12266031652689,55.435489654541,0.315648287534714,1.0,339.310607910156,10.0,0.00434280978515744,121.211837768555,0.0658999979496002
InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,6.50210618972778,1.52100002765656,3.62482666969299,-0.0327831618487835,-0.0297634247690439,0.0,89.7295379638672,0.00290109985508025,38.6416015625,0.359585016965866,0.0,301.920318603516,9.0,0.860441744327545,107.850318908691,-0.927600026130676
InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,5.8251485824585,1.09599995613098,3.43019580841064,-0.0688171908259392,-0.00546966586261988,0.0,108.159202575684,0.00732237473130226,33.5914001464844,0.472192406654358,0.0,270.348693847656,6.0,0.454680502414703,89.220703125,-0.674300014972687
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%2C1-2H3,10.7184152603149,4.87900018692017,6.05789613723755,-0.29723384976387,0.117549858987331,0.0,222.09748840332,-0.347718626260757,106.78173828125,0.19729195535183,2.0,483.827697753906,6.0,0.489580094814301,186.199600219727,0.699699997901917
InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,6.8520302772522,2.62400007247925,3.96469044685364,-0.166817396879196,0.0585951693356037,0.0,186.856582641602,-0.0217748712748289,63.3893928527832,0.375631362199783,1.0,435.074462890625,3.0,0.266565680503845,126.716468811035,-0.516300022602081
InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,6.1258978843689,1.90799999237061,3.04611206054688,-0.187854304909706,0.011730239726603,0.0,97.1249923706055,-0.00762413209304214,41.1890830993652,0.428198307752609,0.0,330.184478759766,8.0,0.0107329599559307,110.751327514648,-0.10360000282526
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,2.23167061805725,-0.231000006198883,0.95845627784729,-0.0633222535252571,0.00563787436112761,0.0,34.6953773498535,0.00235952413640916,31.7651863098145,0.662332355976105,0.0,196.270797729492,2.0,0.0999824404716492,123.216651916504,0.316199988126755
InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,8.15642642974854,2.89199995994568,4.61602067947388,-0.0952577963471413,-0.0174894165247679,1.0,130.730621337891,0.0099668251350522,45.1463050842285,0.344407230615616,1.0,365.345855712891,9.0,0.276886433362961,107.650924682617,0.526199996471405
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%2Fs1,14.537260055542,5.77600002288818,8.8904914855957,-0.0988880395889282,0.0151889445260167,1.0,239.888305664062,-0.00609705271199346,59.2798080444336,0.240299105644226,1.0,473.461364746094,4.0,4.61562252044678,108.379997253418,2.14840006828308
InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,6.43485832214355,4.77500009536743,3.67362785339355,-0.0181642025709152,-0.00253874761983752,1.0,84.5834426879883,0.00113043701276183,70.48876953125,0.278834581375122,1.0,393.792083740234,8.0,2.14153957366943,178.999969482422,1.46340000629425
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.97489356994629,1.51900005340576,1.60356748104095,-0.0697282329201698,0.0174320582300425,0.0,46.1474456787109,0.0,60.2797927856445,0.5,0.0,326.231872558594,0.0,1.15111446380615,184.775909423828,1.07290005683899
InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,6.64336585998535,4.63000011444092,3.92109823226929,-0.0352284945547581,0.000512824684847146,0.0,91.969367980957,0.00273613049648702,45.3913955688477,0.398590117692947,0.0,525.64013671875,12.0,0.0,122.473518371582,0.0
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%29,9.61207675933838,5.01399993896484,4.87404251098633,-0.271272033452988,0.211214855313301,0.0,191.487777709961,-0.0962623730301857,58.9948844909668,0.262967467308044,0.0,419.586364746094,10.0,3.20911407470703,117.876029968262,1.79139995574951
InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,8.61948585510254,2.10999989509583,5.21682691574097,-0.190509706735611,0.145308494567871,0.0,128.54524230957,-0.125675484538078,61.1347732543945,0.254357188940048,0.0,348.544250488281,10.0,0.0867302492260933,140.371032714844,-0.29449999332428
InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,7.94615077972412,2.33699989318848,3.96023225784302,-0.158024147152901,0.115340352058411,0.0,85.8106536865234,-0.159094378352165,100.729248046875,0.301402568817139,1.0,384.278045654297,12.0,0.502539217472076,233.222106933594,0.708899974822998
InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,5.89050817489624,1.21000003814697,3.06726241111755,-0.0217746645212173,-0.0157693233340979,0.0,88.0211944580078,-0.054708618670702,76.135612487793,0.385465145111084,0.0,328.144592285156,9.0,0.000846809998620301,187.913681030273,0.0291000008583069
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,3.68200039863586,1.74000000953674,2.10356736183167,-0.0248940158635378,-0.0497880317270756,0.0,22.0430717468262,0.0248940158635378,34.9182357788086,0.5,0.0,238.665679931641,0.0,2.28553915023804,146.306060791016,1.51180005073547
InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,5.72950744628906,2.50200009346008,3.02432322502136,-0.0516311824321747,-0.00291980430483818,1.0,55.4659881591797,-0.205329179763794,66.343147277832,0.395281612873077,1.0,269.917144775391,8.0,1.06419861316681,190.088623046875,1.03159999847412
InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,8.87563419342041,1.49399995803833,5.01516723632812,-0.333402872085571,0.119543395936489,0.0,177.422607421875,-0.0290765035897493,56.5924263000488,0.237101957201958,2.0,394.942321777344,3.0,0.000282240012893453,116.986686706543,0.0167999994009733
InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,6.57311105728149,1.70200002193451,3.3614706993103,-0.198395818471909,0.0694977566599846,0.0,128.998565673828,-0.033412653952837,74.4745407104492,0.311341047286987,1.0,327.112030029297,11.0,0.0021068099886179,165.102752685547,0.0458999983966351
InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,5.00769138336182,1.22500002384186,3.54102206230164,-0.0240267813205719,-0.011879407800734,0.0,89.3656997680664,-0.0016848286613822,17.2130451202393,0.640988647937775,0.0,266.322357177734,0.0,0.0862596929073334,52.7257080078125,-0.293700009584427
InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,5.76720476150513,-1.30900001525879,3.56403827667236,-0.104994580149651,-0.105872131884098,0.0,109.747177124023,0.154904410243034,14.0081157684326,0.349363148212433,0.0,311.969024658203,0.0,1.18265628814697,39.8196868896484,-1.08749997615814
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%2C14H2,8.95986270904541,3.33299994468689,5.02337169647217,-0.165715828537941,0.0600268132984638,0.0,158.252456665039,-0.177839636802673,102.074806213379,0.233461573719978,1.0,373.465026855469,17.0,1.69338166713715,200.059310913086,-1.30130004882812
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%2C1-3H3,11.9580812454224,3.94099998474121,6.6851634979248,-0.283845722675323,0.101935885846615,0.0,179.501556396484,-0.0707943215966225,73.1475448608398,0.260415077209473,1.0,464.975250244141,9.0,0.225815042853355,145.526092529297,0.475199997425079
InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,4.37817478179932,2.09400010108948,2.59583687782288,-0.0119639169424772,-0.00245509226806462,0.0,75.0187149047852,-0.00020084239076823,39.5418243408203,0.578054189682007,0.0,338.467926025391,0.0,0.440497696399689,116.825912475586,0.663699984550476
InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,5.72285413742065,0.200000002980232,3.17912459373474,-0.0877182856202126,-0.0672216787934303,0.0,114.031288146973,0.094958208501339,28.2231006622314,0.487601637840271,0.0,310.166687011719,0.0,0.0792422518134117,74.8293304443359,0.28150001168251
InChI%3D1S%2FC4H8O%2Fc1-3-4%282%295%2Fh3H2%2C1-2H3,,0.437999993562698,,,,,79.9263458251953,,30.7789440155029,0.823365390300751,,286.730682373047,1.0,0.0281568393111229,92.5059204101562,-0.16779999434948
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,4.10153388977051,0.680999994277954,1.98426699638367,0.00603731954470277,-0.0113967172801495,0.0,72.9474487304688,-0.00616778479889035,29.3668174743652,0.520833790302277,0.0,263.521240234375,3.0,0.0158508103340864,91.8097457885742,-0.125900000333786
InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,7.68175077438354,5.67700004577637,4.52549123764038,-0.0253583323210478,-0.0264648534357548,0.0,315.558319091797,-0.00696021039038897,127.438819885254,0.156758069992065,0.0,555.737365722656,14.0,0.0695904418826103,191.470245361328,-0.263799995183945
InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,9.40397262573242,3.47499990463257,5.55237483978271,-0.311561793088913,0.217725947499275,0.0,163.554748535156,-0.116869740188122,65.2509918212891,0.237950250506401,0.0,424.506744384766,6.0,0.08168163895607,136.412338256836,0.285800009965897
InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,6.17082834243774,3.50500011444092,3.6056342124939,-0.0237379856407642,-0.0129380654543638,0.0,100.005043029785,-0.00100556772667915,40.5778656005859,0.49431374669075,0.0,302.641571044922,7.0,0.402717173099518,108.223838806152,-0.634599983692169
InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,5.42889308929443,2.54299998283386,2.91269135475159,-0.0573137700557709,-0.016632117331028,1.0,56.4570426940918,0.00878390669822693,57.0507698059082,0.495194613933563,1.0,289.406463623047,8.0,0.304593622684479,169.335739135742,0.551900029182434
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,4.90824842453003,1.32000005245209,2.11237239837646,-0.0867317318916321,-0.0128095149993896,0.0,95.2437286376953,0.0154554387554526,12.3648509979248,0.77616161108017,0.0,306.194183349609,0.0,0.963931262493134,37.6934089660645,0.981800019741058
InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,8.10499858856201,2.8989999294281,3.55177116394043,-0.101551689207554,0.0528423488140106,0.0,,-0.0143275251612067,,,0.0,,0.0,,,
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,5.55870962142944,2.54500007629395,2.94048285484314,-0.0213904473930597,-0.00774418050423265,1.0,56.985725402832,-0.071454718708992,64.8652420043945,0.39520263671875,1.0,302.707977294922,11.0,0.0571210011839867,185.822189331055,-0.238999992609024
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,3.23667550086975,0.526000022888184,2.0773503780365,-0.0895852074027061,0.00557419145479798,0.0,64.0396118164062,0.0,14.9629888534546,0.874144494533539,0.0,254.161483764648,0.0,0.499707609415054,53.235050201416,-0.706900000572205
InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,7.3969612121582,3.67700004577637,4.48044109344482,-0.0677591934800148,-0.0168351531028748,0.0,224.271835327148,0.0368786603212357,68.4188613891602,0.435015439987183,0.0,478.812805175781,2.0,1.40327715873718,126.465301513672,-1.1845999956131
InChI%3D1S%2FC3H6O%2Fc1-3%282%294%2Fh1-2H3,,0.185000002384186,,,,,53.1985321044922,,24.5240898132324,0.961195945739746,,229.376937866211,1.0,0.0595359988510609,87.9668731689453,-0.244000002741814
InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,6.61525297164917,2.4300000667572,3.41811323165894,-0.03404526039958,-0.00421808147802949,1.0,66.4536590576172,-0.042327705770731,96.9630126953125,0.389370679855347,1.0,357.913177490234,11.0,0.255328088998795,239.860061645508,0.505299985408783
InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,7.05204153060913,2.31200003623962,5.02357006072998,-0.00619121035560966,-0.00590305589139462,0.0,111.854598999023,-0.000406366802053526,8.24537086486816,0.477567970752716,0.0,331.032989501953,0.0,2.4922935962677,23.7924270629883,-1.5786999464035
InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,3.69867062568665,0.783999979496002,2.11535501480103,-0.0120891099795699,-0.0025251773186028,0.0,94.4869918823242,-0.000195963642909192,31.3383884429932,0.662882149219513,0.0,303.795471191406,0.0,1.59516894817352,88.3471450805664,-1.26300001144409
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,5.0206446647644,1.86199998855591,2.67698907852173,-0.0198609493672848,-0.00337254512123764,0.0,71.447883605957,-0.00221526832319796,50.3584251403809,0.51353257894516,0.0,329.480651855469,7.0,3.13599994115066e-05,144.290344238281,-0.00559999980032444
InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,8.69213008880615,3.71399998664856,6.37831497192383,-0.0291747413575649,-0.0144477123394608,0.0,179.996948242188,0.0287320986390114,64.4742813110352,0.287921130657196,0.0,494.440307617188,0.0,0.568817615509033,130.398513793945,0.754199981689453
InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,4.96372127532959,2.25500011444092,2.83114099502563,-0.0310906525701284,-0.00411734310910106,0.0,78.9005584716797,0.00357204163447022,27.5704116821289,0.546760857105255,0.0,309.010314941406,6.0,0.056026890873909,84.4943466186523,-0.236699998378754
InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,6.05870962142944,1.19200003147125,3.15292167663574,-0.0538405850529671,-0.0185545794665813,0.0,55.4025344848633,0.00524863880127668,69.8601379394531,0.28859880566597,1.0,282.757263183594,12.0,0.464305967092514,197.387023925781,-0.681400001049042
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%2Fs1,7.81709241867065,4.53299999237061,5.10738754272461,-0.0240395702421665,-0.0120746847242117,0.0,138.896331787109,-0.00144939380697906,44.4907684326172,0.430741906166077,0.0,370.644683837891,6.0,2.03119492530823,103.892822265625,-1.42519998550415
InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,5.42075681686401,2.55299997329712,3.30687761306763,-0.0193895921111107,-0.0199024472385645,0.0,42.3652420043945,0.0104947844520211,33.0723114013672,0.486536622047424,0.0,274.658966064453,5.0,2.18862438201904,120.412269592285,1.47940003871918
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,9.95276737213135,7.36399984359741,6.01259756088257,-0.0270533934235573,-0.00781500805169344,0.0,190.097381591797,0.00321235531009734,121.380546569824,0.258456826210022,0.0,547.734802246094,18.0,0.0,217.488067626953,0.0
InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,7.85799598693848,3.85199999809265,4.76478433609009,-0.0234891343861818,-0.0351925380527973,0.0,164.082794189453,-0.00172985868994147,26.0793724060059,0.436604499816895,0.0,395.863708496094,1.0,3.59405755996704,59.8046684265137,-1.89579999446869
InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,1.98559856414795,0.333999991416931,0.813052535057068,-0.0432371459901333,-0.0235078223049641,1.0,52.4847373962402,0.0,31.4945583343506,0.971684873104095,1.0,231.524063110352,1.0,0.033306248486042,108.679946899414,-0.182500004768372
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,8.06013774871826,2.21700000762939,4.06874370574951,-0.0156864617019892,-0.129288241267204,0.0,28.3456287384033,-0.0498832538723946,107.940574645996,0.409644156694412,0.0,312.406799316406,7.0,6.33478546142578,292.387481689453,2.51690006256104
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%29,9.4819402694702,2.50799989700317,4.65874338150024,-0.332147359848022,0.22700223326683,0.0,179.108657836914,-0.10746918618679,65.7521514892578,0.249498307704926,0.0,393.938995361328,11.0,1.19902503490448,132.877151489258,1.09500002861023
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%29,5.89018821716309,0.649999976158142,3.04669237136841,-0.211943745613098,-0.147509694099426,0.0,60.2906455993652,0.25457775592804,72.8403549194336,0.214274138212204,2.0,116.600112915039,12.0,0.230016157031059,199.633056640625,-0.479600012302399
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%2C1-5H3,12.4775476455688,1.34300005435944,6.82210254669189,-0.528468549251556,0.049226138740778,0.0,332.985534667969,0.381618171930313,52.8464698791504,0.186859801411629,0.0,593.312377929688,0.0,1.43400621414185,85.0779190063477,1.19749999046326
InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,9.14608192443848,1.36099994182587,4.50844240188599,-0.101764857769012,-0.106670774519444,1.0,81.4510955810547,-0.0129044903442264,115.968467712402,0.259337365627289,1.0,337.358642578125,13.0,0.0189612898975611,261.002593994141,0.137700006365776
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%2C1-5H3,13.7544717788696,4.2960000038147,8.89717674255371,-0.466580539941788,0.441913247108459,0.0,308.100341796875,-0.385480850934982,40.0272102355957,0.201694160699844,0.0,553.539672851562,11.0,6.34133100509644,67.8400421142578,2.5181999206543
InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,4.44378232955933,0.9200000166893,2.91123104095459,-0.0240863692015409,-0.0319590643048286,0.0,83.8630828857422,-0.00359773938544095,22.2783050537109,0.673323392868042,0.0,278.262237548828,2.0,1.11978721618652,68.3816833496094,-1.05820000171661
InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,9.62786388397217,1.98500001430511,5.15918636322021,-0.206110909581184,-0.0559803135693073,0.0,126.680229187012,-0.0465478040277958,73.5285491943359,0.290784299373627,0.0,381.518371582031,10.0,0.102144159376621,164.329071044922,0.319599986076355
InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,4.83396482467651,3.07200002670288,2.63429045677185,-0.0463366359472275,0.00452922098338604,0.0,68.5699462890625,-0.00463691959157586,55.5472106933594,0.379434138536453,1.0,258.843719482422,9.0,0.00665856013074517,157.669006347656,-0.0816000029444695
InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,10.2898473739624,2.63199996948242,6.01516723632812,-0.319130003452301,0.159650325775146,0.0,210.975006103516,-0.0796636641025543,61.4959754943848,0.216248527169228,2.0,433.580810546875,3.0,1.29686546325684,117.811195373535,-1.13880002498627
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%29,12.0618238449097,5.81099987030029,7.1980767250061,-0.164131000638008,-0.0493304431438446,0.0,329.990570068359,0.116011403501034,80.0960540771484,0.238273590803146,1.0,579.943420410156,10.0,3.57550287246704,125.075813293457,-1.89090001583099
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,2.93877744674683,-0.0729999989271164,1.45845627784729,-0.028407771140337,-0.0412524342536926,0.0,109.118438720703,0.0137354787439108,59.2245216369629,0.638587474822998,0.0,313.828979492188,2.0,0.326955229043961,144.345779418945,0.571799993515015
InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,4.2756404876709,1.41999995708466,2.52333450317383,-0.0336307436227798,-0.00744553282856941,0.0,79.2090606689453,-0.000603174441494048,11.1039066314697,0.661579966545105,0.0,246.430557250977,0.0,1.59113001823425,36.9488372802734,-1.26139998435974
InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,4.26471567153931,1.72500002384186,2.29902458190918,-0.0329058170318604,-0.00777507480233908,0.0,50.3847541809082,-0.00401893444359303,34.7455635070801,0.21815687417984,0.0,603.411804199219,7.0,0.0730080381035805,119.08504486084,-0.27020001411438
InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,5.47716236114502,0.34400001168251,3.14970850944519,-0.104425899684429,-0.124974563717842,0.0,94.3319473266602,0.101698681712151,18.6083431243896,0.490729004144669,0.0,312.457916259766,0.0,0.301950246095657,55.3711090087891,-0.549499988555908
InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,6.3998122215271,1.7960000038147,3.2546010017395,-0.0230213887989521,-0.0375570096075535,1.0,123.634437561035,-0.0143013447523117,31.3463287353516,0.510160505771637,0.0,350.217224121094,2.0,2.53669333457947,79.6246948242188,1.59270000457764
InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,5.38503074645996,0.00499999988824129,2.61670446395874,-0.21013705432415,0.0149889225140214,0.0,82.6075744628906,0.0649631768465042,34.3017578125,0.361556887626648,2.0,243.162307739258,5.0,0.391500502824783,100.320983886719,0.625699996948242
InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,4.30058479309082,1.20299994945526,2.22452545166016,-0.0277638174593449,-0.0198554992675781,2.0,81.9462356567383,0.00437680585309863,33.8962364196777,0.518762111663818,2.0,295.066558837891,2.0,1.34536802768707,99.5904235839844,1.15989995002747
InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,8.69213008880615,3.71399998664856,6.37831497192383,-0.0292586721479893,0.00104014680255204,0.0,141.00146484375,0.00268669822253287,43.6439781188965,0.291741669178009,0.0,429.703887939453,0.0,1.77902245521545,101.567558288574,1.33379995822906
InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,5.87542104721069,2.24200010299683,2.96928858757019,-0.0316098853945732,-0.17957204580307,1.0,47.799072265625,-0.250661611557007,95.9922714233398,0.228176265954971,1.0,126.05297088623,8.0,4.86687707901001,253.145324707031,2.20609998703003
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,3.97903060913086,2.07399988174438,1.96396100521088,-0.109680347144604,0.0365601144731045,0.0,15.4190464019775,0.0,67.1884994506836,0.333333343267441,0.0,265.778594970703,0.0,2.6153359413147,233.768005371094,1.6172000169754
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%2Fs1,14.2777471542358,7.94600009918213,8.65539932250977,-0.0969829186797142,0.0150871789082885,0.0,254.51123046875,-0.0115196984261274,73.8103485107422,0.239072218537331,1.0,506.669219970703,6.0,0.812521934509277,128.815322875977,0.901400029659271
InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,5.80332088470459,2.81399989128113,3.60356736183167,-0.0356913544237614,-0.00647038081660867,0.0,61.8692970275879,0.00551068084314466,48.8362121582031,0.373046219348907,0.0,332.724365234375,0.0,0.419644832611084,146.776779174805,0.647800028324127
InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,5.02956867218018,1.57599997520447,2.76478433609009,-0.0234891343861818,-0.035192534327507,0.0,86.9111633300781,-0.00172984669916332,21.0130462646484,0.633243381977081,0.0,283.550079345703,1.0,0.553238451480865,63.9631118774414,-0.743799984455109
InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,6.75661468505859,2.92899990081787,3.43940114974976,-0.0624483674764633,0.0101055996492505,0.0,115.860427856445,0.00502005685120821,35.2196578979492,0.475317060947418,0.0,384.625762939453,7.0,0.739256024360657,90.6111221313477,0.859799981117249
InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,8.61668109893799,2.65000009536743,4.28194713592529,-0.0825137495994568,-0.0896635428071022,0.0,13.4636812210083,-0.0321434438228607,122.98104095459,0.260772943496704,0.0,353.892272949219,6.0,10.8919801712036,332.935241699219,3.30029988288879
InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,8.96410179138184,4.35500001907349,4.91944360733032,-0.00886915065348148,-0.00387806561775506,0.0,154.473114013672,-0.00065040320623666,31.4664993286133,0.374400407075882,0.0,420.250854492188,7.0,0.156736806035042,72.9730453491211,0.395900011062622
InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,8.34497451782227,3.85999989509583,4.47589302062988,-0.0532740764319897,0.0304138585925102,0.0,34.2000465393066,-0.159005910158157,101.190460205078,0.208334013819695,0.0,367.954498291016,6.0,7.22641944885254,275.008087158203,2.68819999694824
InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,5.99570083618164,1.33200001716614,3.37585067749023,-0.139572754502296,0.125052362680435,0.0,81.6555252075195,-0.0976873189210892,42.4380950927734,0.283175587654114,0.0,305.263153076172,4.0,0.00822648964822292,120.47061920166,-0.0907000005245209
InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,6.41899108886719,1.10500001907349,3.22177743911743,-0.0809170082211494,-0.00469178892672062,0.0,74.7672958374023,-0.118819609284401,46.3989639282227,0.361336678266525,0.0,223.593109130859,9.0,0.430204808712006,133.296096801758,0.655900001525879
InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,6.49983787536621,3.31100010871887,3.37192726135254,-0.0181169770658016,-0.0434113033115864,0.0,66.623405456543,0.0181275177747011,70.1347732543945,0.273102194070816,0.0,369.808288574219,6.0,4.53945636749268,189.651702880859,2.13059997558594
InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,9.4937973022461,3.13499999046326,4.82424879074097,-0.0216550268232822,-0.0686763674020767,0.0,54.3841400146484,-0.0229221675544977,121.542037963867,0.518916308879852,0.0,352.076293945312,7.0,4.86687707901001,289.775238037109,2.20609998703003
InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,4.90168046951294,2.46900010108948,2.20084023475647,-0.0756512582302094,0.0150057300925255,0.0,43.0250549316406,0.0,76.8275527954102,0.332887500524521,0.0,307.641296386719,0.0,4.11805868148804,221.918380737305,2.02929997444153
InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,5.31315803527832,2.37800002098083,2.75817728042603,-0.066977858543396,0.0229573436081409,0.0,49.8054542541504,-0.00236334535293281,42.2774810791016,0.487146615982056,0.0,287.606292724609,6.0,0.94711822271347,139.32194519043,0.973200023174286
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,5.53557348251343,3.02600002288818,2.51778674125671,-0.0448405742645264,-0.0672608613967896,0.0,3.4002320766449,0.0448405742645264,73.4568405151367,0.25,2.0,264.966125488281,2.0,5.89906930923462,264.966125488281,2.42880010604858
InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,5.36142730712891,1.51699995994568,2.84492707252502,-0.0165177080780268,-0.0177779365330935,0.0,94.5362930297852,-0.000879490573424846,24.3093662261963,0.643463611602783,0.0,309.285766601562,0.0,0.606996834278107,70.5150756835938,-0.779100000858307
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,5.61880207061768,5.93800020217896,3.40470051765442,0.0,0.0,0.0,69.3333358764648,0.0,49.9391479492188,0.123182572424412,0.0,345.358489990234,10.0,0.0,144.60090637207,0.0
InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,3.91421365737915,0.670000016689301,2.12132024765015,-0.035101056098938,-0.000969520420767367,0.0,99.1870651245117,0.00359972799196839,23.4156932830811,0.72658497095108,0.0,342.930908203125,0.0,0.0812250003218651,66.8739395141602,0.284999996423721
InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,6.81691455841064,1.37300002574921,3.48580765724182,-0.0307767856866121,-0.0865592509508133,0.0,50.6514053344727,0.0183054059743881,93.4888229370117,0.396290302276611,0.0,274.532745361328,9.0,1.12996900081635,246.244812011719,1.06299996376038
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,4.37234973907471,3.07999992370605,2.43506097793579,-0.0452884621918201,-0.0154840322211385,1.0,72.4246978759766,-0.00440489780157804,55.5070648193359,0.507710754871368,1.0,310.827758789062,8.0,0.0370177589356899,155.188339233398,-0.192399993538857
InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,6.07718801498413,1.95799994468689,3.1606023311615,-0.0211897194385529,-0.0346855260431767,0.0,64.115348815918,-0.00918141379952431,73.2833480834961,0.463573008775711,0.0,350.763458251953,7.0,0.545677661895752,197.703338623047,0.738699972629547
InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,2.93877744674683,0.675999999046326,1.39365673065186,-0.0167555343359709,-0.0390853472054005,1.0,54.621509552002,0.00180173292756081,42.6101989746094,0.594525456428528,1.0,249.263031005859,2.0,0.603729009628296,136.649993896484,0.77700001001358
InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,4.27005577087402,1.44900000095367,2.26174092292786,-0.0452584512531757,-0.0154173374176025,1.0,69.8874816894531,-0.00464056432247162,24.6759643554688,0.643676042556763,1.0,256.420623779297,1.0,0.0180364903062582,80.2439804077148,-0.134299993515015
InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,6.75431346893311,1.18900001049042,3.51516723632812,-0.290453940629959,0.0839902088046074,0.0,112.871704101562,-0.320293962955475,56.2230834960938,0.253748625516891,2.0,304.645111083984,3.0,0.311363995075226,136.725509643555,0.558000028133392
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,4.7232346534729,1.47300004959106,2.67316436767578,-0.0312512777745724,-0.0216246005147696,2.0,113.965766906738,0.00188035704195499,27.0863189697266,0.580548107624054,0.0,297.147735595703,2.0,0.255631357431412,72.1207504272461,-0.505599975585938
InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,5.29499959945679,2.93099999427795,2.86480784416199,-0.0241301916539669,-0.032451655715704,0.0,72.1747589111328,-0.00325007876381278,41.5059700012207,0.50446617603302,0.0,297.779449462891,8.0,0.0644652098417282,123.102577209473,-0.253899991512299
InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,5.46717262268066,1.56099998950958,2.73358631134033,-0.00503523182123899,-0.277685284614563,0.0,44.1281471252441,-0.138074457645416,80.562385559082,0.228948265314102,0.0,257.815093994141,7.0,2.71788191795349,228.147430419922,1.64859998226166
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,3.83396482467651,2.04399991035461,2.13429045677185,-0.023737970739603,-0.0129378978163004,0.0,57.7563056945801,-0.00100534723605961,33.9434509277344,0.595431268215179,0.0,229.946716308594,7.0,0.211876094341278,112.091300964355,-0.460299998521805
InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,6.41035461425781,2.42600011825562,3.54565072059631,-0.12394306063652,-0.0249644182622433,1.0,91.6840057373047,0.0196694675832987,41.7448272705078,0.40962690114975,1.0,307.353088378906,9.0,3.84400009352248e-05,114.281997680664,0.00620000017806888
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,6.94705104827881,2.63100004196167,3.59553408622742,-0.0550653375685215,0.0128718540072441,0.0,54.9918251037598,-0.0866542011499405,84.725715637207,0.352715224027634,1.0,286.406066894531,9.0,1.97964894771576,226.667770385742,1.40699994564056
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%29,9.9805326461792,-0.279000014066696,5.96253728866577,-0.297101676464081,0.0765573084354401,0.0,,-0.0230585914105177,,,0.0,,6.0,1.33888041973114,,-1.1570999622345
InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,5.02032470703125,1.72000002861023,2.63372921943665,-0.0131359752267599,-0.0162784922868013,0.0,54.1875495910645,-0.00189536728430539,65.6508331298828,0.492988258600235,0.0,265.560638427734,10.0,0.256947606801987,189.645385742188,-0.506900012493134
InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,11.7040605545044,3.34800004959106,7.01516723632812,-0.333994030952454,0.121945731341839,0.0,322.395660400391,-0.032109722495079,71.2246704101562,0.204083532094955,2.0,527.075073242188,3.0,2.94053912162781,113.525047302246,-1.71480000019073
InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,5.74817848205566,2.92799997329712,3.22100710868835,-0.023088525980711,-0.00986007321625948,1.0,87.8360443115234,-0.0107394913211465,42.619327545166,0.461772978305817,1.0,316.27685546875,7.0,0.323078572750092,117.998260498047,0.568400025367737
InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,6.62882375717163,2.34699988365173,3.46799850463867,-0.0585552975535393,-0.000503496499732137,1.0,81.3941879272461,-0.0858933553099632,77.6220169067383,0.421178668737411,1.0,303.620147705078,9.0,0.0557432100176811,194.654403686523,0.236100003123283
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,4.7232346534729,1.47300004959106,2.67316436767578,-0.0312512777745724,-0.0216246005147696,2.0,113.965766906738,0.00188035704195499,27.0863189697266,0.580548107624054,0.0,297.147735595703,2.0,0.255631357431412,72.1207504272461,-0.505599975585938
InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,2.7882137298584,0.26800000667572,1.3789439201355,-0.0367455296218395,-0.0858949795365334,0.0,31.662239074707,0.0366236157715321,36.1073417663574,0.624770998954773,0.0,197.827850341797,1.0,0.3331598341465,138.700531005859,0.577199995517731
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%29,9.09767532348633,3.23600006103516,4.72455263137817,-0.338857740163803,0.122897125780582,0.0,160.421600341797,0.0457232184708118,61.5231742858887,0.237805634737015,0.0,399.497741699219,11.0,0.0177688896656036,130.591903686523,0.133300006389618
InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,5.80058479309082,0.866999983787537,2.87536883354187,-0.134289294481277,0.106705017387867,0.0,98.7623291015625,-0.0455887913703918,71.3505783081055,0.301102817058563,0.0,406.792602539062,2.0,5.48824310302734,172.993148803711,2.34270000457764
InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,4.73167085647583,0.763000011444092,2.32294201850891,-0.0301410686224699,-0.0126671520993114,0.0,84.3289566040039,0.000635935924947262,45.2919006347656,0.565056145191193,0.0,319.296264648438,2.0,0.0495062507688999,125.800720214844,0.222499996423721
InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,6.20700454711914,1.74899995326996,3.18241095542908,0.00104137428570539,-0.0309521444141865,0.0,60.0875053405762,-0.0143632087856531,79.1775131225586,0.397027879953384,0.0,354.303283691406,10.0,0.00272484007291496,212.168472290039,-0.0522000007331371
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-1,9.73301696777344,3.2720000743866,5.47358846664429,-0.320739209651947,0.322858929634094,1.0,,-0.462005227804184,,,3.0,,8.0,,,
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,5.89050817489624,3.6800000667572,3.11790370941162,-0.162616342306137,0.0683749690651894,0.0,57.4285621643066,-0.0366721227765083,84.3593368530273,0.264708876609802,0.0,322.796661376953,8.0,1.28323578834534,224.033813476562,1.1327999830246
InChI%3D1S%2FC4H10O%2Fc1-3-4%282%295%2Fh4-5H%2C3H2%2C1-2H3,,0.741999983787537,,,,,89.575439453125,,32.0449066162109,0.748528897762299,,282.605194091797,0.0,0.484555214643478,91.8873901367188,-0.696099996566772
InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,4.89018821716309,1.35899996757507,2.49950957298279,-0.0477595590054989,-0.119515009224415,0.0,44.425121307373,0.0470188111066818,55.788745880127,0.394323974847794,0.0,227.914031982422,10.0,0.256947606801987,176.231155395508,-0.506900012493134
InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,7.03414583206177,1.55900001525879,3.48715615272522,-0.218632832169533,-0.0136397518217564,1.0,107.17227935791,-0.13214997947216,44.8052558898926,0.325333058834076,1.0,307.083374023438,10.0,0.0876159965991974,114.931549072266,-0.296000003814697
InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,4.25661468505859,1.89699995517731,2.27048087120056,-0.0310206096619368,-0.00450927764177322,0.0,61.3024024963379,0.00400195550173521,26.9646434783936,0.611802160739899,0.0,275.744689941406,6.0,0.193160250782967,90.7601852416992,0.439500004053116
InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,4.67296409606934,2.61700010299683,2.54070997238159,-0.0562931932508945,-0.016710078343749,1.0,70.885986328125,-0.0964006707072258,47.1856803894043,0.425883561372757,1.0,256.926788330078,8.0,0.082541286945343,137.321136474609,0.287299990653992
InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,8.51543426513672,2.78099989891052,4.36664581298828,-0.0536927655339241,-0.0254748445004225,1.0,50.6450462341309,-0.0775474831461906,96.2908630371094,0.398048311471939,1.0,297.499084472656,9.0,1.26540005207062,251.20085144043,1.12489998340607
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-1,10.9222850799561,4.56099987030029,6.38555717468262,-0.0701149702072144,0.000750403909478337,0.0,,0.0113037824630737,,,0.0,,6.0,,,
InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,5.68985414505005,2.55800008773804,3.52333450317383,-0.0336307436227798,-0.00744553282856941,0.0,140.483306884766,-0.000603174732532352,18.4079303741455,0.561690390110016,0.0,338.372619628906,0.0,3.37603878974915,46.1801109313965,-1.83739995956421
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,2.71764945983887,1.01800000667572,1.47140455245972,-0.0895852074027061,0.00557419145479798,0.0,55.4012298583984,0.0,19.4426612854004,0.838823616504669,0.0,244.271362304688,5.0,0.0237468108534813,71.0685577392578,-0.154100000858307
InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,5.53642177581787,2.16799998283386,2.57668209075928,-0.111231498420238,-0.275249153375626,0.0,46.9195556640625,0.0797630771994591,51.6919021606445,0.308400213718414,0.0,200.458358764648,0.0,1.5109326839447,164.610992431641,1.22920000553131
InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,4.83670091629028,2.02500009536743,2.60626721382141,-0.0247477497905493,-0.0502453856170177,1.0,54.5483360290527,0.0247305855154991,62.1064529418945,0.340854078531265,1.0,341.547637939453,2.0,4.65394306182861,181.838333129883,2.15729999542236
InChI%3D1S%2FC4H10O%2Fc1-3-5-4-2%2Fh3-4H2%2C1-2H3,,0.86599999666214,,,,,104.722671508789,,17.5458354949951,0.820954620838165,,338.078247070312,0.0,0.303931683301926,50.178394317627,0.55129998922348
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,4.47903060913086,2.64199995994568,2.07722210884094,-0.0319355763494968,-0.0436616763472557,1.0,56.9479827880859,0.0267658121883869,93.9626922607422,0.384534329175949,2.0,388.472229003906,2.0,3.03735184669495,241.877502441406,1.74279999732971
InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,4.32246208190918,1.00699996948242,2.26478433609009,-0.0234890133142471,-0.0351916886866093,0.0,68.9624862670898,-0.00172868056688458,23.2209148406982,0.714009404182434,0.0,258.962341308594,1.0,0.207753643393517,76.4808959960938,-0.455799996852875
InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,8.06510257720947,3.85800004005432,4.99156379699707,-0.0912995710968971,-0.00174603227060288,0.0,237.952682495117,0.0073190163820982,33.2165832519531,0.484924793243408,0.0,515.100341796875,0.0,3.08458971977234,63.7873725891113,-1.75629997253418
InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,5.6019139289856,1.05999994277954,2.7056577205658,-0.0306092798709869,-0.0112728346139193,0.0,89.2307510375977,-8.96886267582886e-05,33.577564239502,0.527730345726013,0.0,310.006469726562,2.0,1.06523036956787,95.8153915405273,1.0320999622345
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,,3.60999989509583,,,,,242.182388305664,,85.224006652832,0.18721716105938,,502.228668212891,11.0,0.00866760965436697,148.942413330078,0.0930999964475632
InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,7.86949872970581,2.375,4.92002725601196,-0.0938497185707092,-0.0679421424865723,0.0,146.774353027344,0.0949346721172333,54.6524353027344,0.332853883504868,0.0,431.694091796875,6.0,0.121940642595291,121.772972106934,-0.349200010299683
InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,6.81155490875244,5.2979998588562,4.13299322128296,-0.000875590892974287,-0.000432746193837374,2.0,192.15022277832,-1.97048047994031e-05,66.9813461303711,0.154963120818138,2.0,509.049652099609,2.0,0.599385619163513,131.581161499023,0.774200022220612
InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,6.49949502944946,3.80100011825562,4.09583711624146,-0.011964843608439,-0.0024591232649982,0.0,116.31120300293,-0.000189749858691357,35.885856628418,0.351452738046646,0.0,390.124420166016,0.0,0.0401200912892818,91.9856719970703,-0.200299993157387
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,8.79806613922119,5.375,5.08364915847778,-0.0315709598362446,-0.00842006411403418,0.0,145.999328613281,-0.00149355968460441,94.983657836914,0.324983388185501,0.0,454.690002441406,6.0,0.000388090003980324,193.488739013672,0.0197000000625849
InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,5.48866558074951,3.02800011634827,3.26449775695801,-0.031163739040494,-0.00377668882720172,0.0,66.0743942260742,0.00322196097113192,35.4356575012207,0.456806927919388,0.0,296.605438232422,10.0,0.0,111.22078704834,0.0
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,11.6681098937988,3.35999989509583,7.08333921432495,-0.579319775104523,0.583196222782135,0.0,325.818023681641,-0.310027956962585,81.4222564697266,0.186916083097458,0.0,579.968322753906,5.0,2.68304395675659,127.590339660645,-1.63800001144409
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,6.75947093963623,2.68199992179871,3.41554427146912,0.0242672506719828,-0.0137828672304749,0.0,60.5229415893555,-0.0253615994006395,95.4696578979492,0.194819450378418,0.0,394.958984375,12.0,0.301181435585022,241.720443725586,0.548799991607666
InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,5.09621381759644,2.45600008964539,3.10356736183167,-0.0346587747335434,-0.00149221054743975,0.0,45.1861343383789,0.00894169975072145,37.4575119018555,0.421117931604385,0.0,287.478088378906,0.0,0.875721633434296,130.296936035156,0.935800015926361
InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,5.40824842453003,0.931999981403351,2.45412421226501,-0.0247023515403271,-0.0298556350171566,0.0,303.969451904297,-0.00511342333629727,89.6418914794922,0.231465891003609,0.0,579.257446289062,1.0,1.69598531723022,142.881896972656,1.30229997634888
InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,5.59385824203491,2.86899995803833,3.17070245742798,-0.0086592398583889,-0.00447222637012601,0.0,89.3282928466797,-0.000343370455084369,31.917652130127,0.469004660844803,0.0,328.117340087891,7.0,0.19624899327755,91.663688659668,-0.442999988794327
InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,4.88910722732544,1.47800004482269,2.66422772407532,-0.048042967915535,0.0221733059734106,0.0,42.4359703063965,-0.0470553115010262,49.155689239502,0.359045296907425,1.0,302.641143798828,2.0,4.09536170959473,162.42236328125,2.02369999885559
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,4.81402587890625,2.29399991035461,2.85105729103088,-0.0442661456763744,-0.0192883871495724,1.0,120.891273498535,-0.00233784900046885,23.8700313568115,0.577871263027191,1.0,326.165924072266,1.0,0.941482067108154,62.737434387207,-0.970300018787384
InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,5.19270515441895,1.51499998569489,2.62062644958496,-0.0235174670815468,-0.035226259380579,0.0,79.7548065185547,-0.00155618379358202,20.2068328857422,0.637060701847076,0.0,274.929718017578,1.0,0.125174432992935,63.9118728637695,0.353799998760223
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%2C9H2,13.16273021698,2.73000001907349,8.03370666503906,-0.308817625045776,0.150696888566017,0.0,221.383666992188,-0.282321721315384,208.245758056641,0.168771281838417,2.0,400.310272216797,9.0,2.04661631584167,317.708740234375,-1.43060004711151
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,6.78021812438965,2.4539999961853,3.70498728752136,-0.173098862171173,0.0645662099123001,0.0,113.10604095459,-0.16552560031414,61.8120231628418,0.307228475809097,1.0,337.742645263672,10.0,0.0394816882908344,147.793594360352,-0.198699995875359
InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,8.18270111083984,-0.625,4.10792779922485,-0.443573385477066,0.351125091314316,0.0,122.896713256836,-0.271142333745956,47.2994918823242,0.190361648797989,1.0,316.656829833984,6.0,0.185847207903862,114.651977539062,-0.431100010871887
InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,4.29235076904297,2.38800001144409,1.96944260597229,-0.209085613489151,-0.163278713822365,0.0,15.6963586807251,-0.229183882474899,68.1588439941406,0.272291779518127,0.0,227.402084350586,0.0,2.84091019630432,235.373306274414,1.68550002574921
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,6.78021812438965,1.46300005912781,3.68592405319214,-0.139907449483871,-0.0914077833294868,1.0,96.6602478027344,0.104353085160255,58.9776000976562,0.315129160881042,1.0,291.848358154297,10.0,0.206206813454628,149.495971679688,-0.454100012779236
InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,5.0206446647644,1.86199998855591,2.68297219276428,-0.0153097324073315,-0.0358953177928925,0.0,54.1990509033203,0.0148810157552361,51.3021965026855,0.479131400585175,0.0,306.843566894531,7.0,3.13599994115066e-05,157.945465087891,-0.00559999980032444
InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,6.55204153060913,4.76599979400635,4.89897966384888,0.0,0.0,0.0,98.4365539550781,0.0,3.48387145996094,0.106487363576889,0.0,319.249786376953,0.0,0.722500026226044,10.9126815795898,-0.850000023841858
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%2C1-2H3,13.6315879821777,4.21600008010864,8.70742702484131,-0.456081628799438,0.32477480173111,0.0,194.05387878418,-0.257371574640274,140.158676147461,0.203916251659393,0.0,550.429565429688,11.0,12.4474897384644,242.442428588867,3.52810001373291
InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,5.58751249313354,0.950999975204468,2.83848524093628,-0.0867044627666473,-0.0702313110232353,0.0,92.3755493164062,0.0874496176838875,16.944860458374,0.497509658336639,0.0,293.287445068359,7.0,0.0191545598208904,51.2492332458496,-0.138400003314018
InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,8.69213008880615,3.71399998664856,6.68154048919678,-0.0339591838419437,0.00485041877254844,0.0,161.520370483398,0.0015949261141941,44.8836517333984,0.287759810686111,0.0,454.317108154297,0.0,0.0660490021109581,98.7936630249023,0.256999999284744
InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,7.23732328414917,3.66400003433228,3.79131126403809,-0.0120980674400926,-0.0288380198180676,0.0,35.425479888916,0.0120980674400926,65.1489639282227,0.248176291584969,0.0,317.134735107422,6.0,3.15986180305481,205.429916381836,1.77760004997253
InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,5.08528137207031,2.66300010681152,3.09583687782288,-0.0119648426771164,-0.00245911232195795,0.0,90.5401306152344,-0.000189699014299549,32.976692199707,0.475564211606979,0.0,351.449615478516,0.0,0.141150489449501,93.8305053710938,0.375699996948242
InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,5.57311105728149,3.21700000762939,2.91012239456177,0.00701470160856843,-0.0229603238403797,0.0,67.7090530395508,-0.0154755124822259,60.389461517334,0.243740737438202,0.0,357.908538818359,9.0,0.354501157999039,168.728759765625,0.595399975776672
InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,8.19027423858643,2.15000009536743,4.13381242752075,-0.0123195918276906,-0.0967201963067055,0.0,34.4066963195801,-0.0473775267601013,101.691505432129,0.366767317056656,0.0,351.832489013672,7.0,4.96086549758911,275.650299072266,2.22729992866516
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,5.16486310958862,1.38900005817413,2.65734648704529,-0.111612625420094,-0.0094042494893074,0.0,81.9223022460938,-0.0589460916817188,36.0221748352051,0.433552473783493,0.0,250.518020629883,8.0,0.262246400117874,104.889289855957,-0.512099981307983
InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,3.30902099609375,-0.814999997615814,1.65204572677612,-0.0255871210247278,-0.0567383207380772,0.0,90.8125076293945,0.0238100159913301,29.9756736755371,0.517098367214203,0.0,262.201721191406,0.0,1.43448531627655,86.249526977539,-1.19770002365112
InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,8.1837387084961,3.68799996376038,4.39155054092407,-0.0237505864351988,0.00791686214506626,0.0,15.9971179962158,0.0,100.042602539062,0.333333343267441,0.0,340.646026611328,0.0,0.51609855890274,293.684906005859,0.718400001525879
InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,5.56294870376587,1.78600001335144,2.78080558776855,-0.0676874592900276,-0.0312090422958136,0.0,96.4877853393555,0.0148746417835355,11.0249967575073,0.706711530685425,0.0,321.910858154297,0.0,0.00247009005397558,33.6239280700684,-0.0496999993920326
InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,5.43781709671021,1.59099996089935,2.90403032302856,-0.165358111262321,0.0505840703845024,0.0,99.3542861938477,-0.0157024636864662,24.093786239624,0.432473361492157,1.0,284.664154052734,3.0,0.35319247841835,68.5745391845703,-0.594299972057343
InChI%3D1S%2FC3H6O3%2Fc1-4-2-6-3-5-1%2Fh1-3H2,,-0.158999994397163,,,,,39.0853309631348,,17.9162330627441,0.333333343267441,,163.708190917969,0.0,0.198737636208534,75.0418090820312,-0.445800006389618
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InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,8.83053398132324,3.80999994277954,5.30994844436646,-0.086595855653286,-0.0108060631901026,0.0,195.547027587891,-0.00032032627495937,46.0397872924805,0.330033451318741,0.0,460.680023193359,8.0,3.97244763374329,93.6691818237305,-1.99310004711151
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InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,4.68613719940186,2.15799999237061,2.51933932304382,-0.0496864542365074,-0.0685682073235512,0.0,53.7230682373047,0.0419334247708321,80.1150512695312,0.371445685625076,0.0,365.838928222656,0.0,3.8239803314209,218.989944458008,1.95550000667572
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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%2C1-3H3,12.7901029586792,2.77699995040894,8.95805168151855,-0.361827284097672,0.299610018730164,0.0,273.709869384766,-0.204563289880753,81.2006225585938,0.225085705518723,0.0,524.099731445312,13.0,1.18135166168213,136.301284790039,1.08689999580383
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,6.15104198455811,1.66600000858307,3.22177743911743,-0.101875349879265,-0.0443029291927814,0.0,77.0459289550781,0.0659003406763077,42.3841705322266,0.321144431829453,1.0,229.517852783203,10.0,0.28302401304245,122.644134521484,-0.532000005245209
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-1,10.2650566101074,2.61400008201599,5.77244710922241,-0.207821100950241,0.177105411887169,0.0,,-0.282187759876251,,,2.0,,8.0,,,
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%29,9.34147834777832,3.28600001335144,4.66078186035156,-0.225514128804207,0.166199326515198,0.0,104.212455749512,-0.125528410077095,104.046043395996,0.294774770736694,0.0,383.459655761719,10.0,2.62018966674805,227.994415283203,1.61870002746582
InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,5.73667526245117,2.14499998092651,3.26478433609009,-0.0234891343861818,-0.0351925380527973,0.0,105.813499450684,-0.00172985868994147,30.9733791351318,0.569150924682617,0.0,322.486755371094,1.0,1.06461119651794,83.7464447021484,-1.03180003166199
InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,6.87234973907471,4.48000001907349,3.78912019729614,-0.0452884621918201,-0.0154840378090739,1.0,96.8140335083008,-0.00440491642802954,37.8561248779297,0.424511551856995,1.0,319.984191894531,8.0,0.144780248403549,103.157417297363,0.380499988794327
InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,4.95107555389404,2.64199995994568,2.59910464286804,-0.0157660096883774,-0.0167743638157845,0.0,43.7688369750977,-0.00121164368465543,63.5680198669434,0.365022003650665,0.0,280.698608398438,9.0,0.187575608491898,194.027923583984,0.433099985122681
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InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,8.20631504058838,4.7020001411438,4.76248216629028,-0.163832396268845,0.0865716189146042,1.0,137.078369140625,-0.0127397673204541,78.8360290527344,0.281295627355576,0.0,423.400024414062,15.0,0.495193690061569,169.661758422852,-0.703700006008148
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InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,9.35552501678467,5.33599996566772,6.11535501480103,-0.0120891109108925,-0.00252518872730434,0.0,263.034545898438,-0.000196016044355929,31.8724002838135,0.357797801494598,0.0,518.578369140625,0.0,12.7234888076782,58.691104888916,-3.56699991226196
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%2Fs1,14.4848537445068,6.11299991607666,8.92723751068115,-0.09685567766428,0.0181352011859417,2.0,295.888427734375,-0.00550732528790832,68.926155090332,0.237873703241348,1.0,524.47216796875,4.0,1.89695525169373,114.116371154785,1.37730002403259
InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,5.88637113571167,2.57800006866455,3.24182462692261,-0.0311148185282946,-0.0041084922850132,0.0,100.432312011719,0.00362364947795868,22.7464561462402,0.522183895111084,0.0,329.085174560547,6.0,0.5571129322052,64.8105621337891,0.746399998664856
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,3.02456378936768,-1.38499999046326,1.15262603759766,-0.0337235257029533,0.0038868214469403,0.0,51.8336524963379,0.0,6.78118228912354,0.515679061412811,0.0,214.095748901367,2.0,0.142657294869423,28.0092620849609,-0.377700001001358
InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,7.01612758636475,2.40899991989136,3.67878413200378,-0.0301464945077896,-0.0126842586323619,0.0,145.247100830078,0.000686282524839044,46.7170143127441,0.458809375762939,0.0,388.175689697266,2.0,2.38177490234375,106.626480102539,1.54330003261566
InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,5.30940103530884,4.70800018310547,2.8273503780365,0.0,0.0,0.0,80.1531066894531,0.0,32.9819869995117,0.148478701710701,0.0,336.355590820312,6.0,1.64865601062775,98.0568923950195,1.28400003910065
InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,8.04886054992676,3.40799999237061,5.04247331619263,0.00054282828932628,-0.0318547785282135,0.0,120.304946899414,-0.00951485335826874,67.0009384155273,0.311061859130859,0.0,398.015808105469,14.0,0.271649450063705,154.812194824219,-0.521200001239777
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InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,6.94705104827881,2.63100004196167,3.60151720046997,-0.0450936779379845,0.0172138940542936,0.0,55.0184555053711,-0.164401948451996,80.0484924316406,0.340445816516876,1.0,291.595428466797,9.0,1.97964894771576,217.810409545898,1.40699994564056
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InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,7.33762884140015,1.06700003147125,4.14135074615479,-0.265867084264755,0.0227506589144468,0.0,94.248779296875,0.107959978282452,59.8940277099609,0.324988603591919,2.0,300.188354492188,5.0,0.0933302491903305,152.553405761719,0.305500000715256
InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,5.8998122215271,2.08400011062622,3.12062644958496,-0.0234892535954714,-0.0351933613419533,0.0,100.808006286621,-0.00173097860533744,38.318717956543,0.574389457702637,0.0,326.149230957031,1.0,0.37136834859848,102.731986999512,0.609399974346161
InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,5.05600070953369,1.33700001239777,2.37062120437622,-0.0809684842824936,-0.111551217734814,0.0,24.2268733978271,0.0728234425187111,60.880500793457,0.532485544681549,0.0,228.658264160156,0.0,1.53636026382446,208.686630249023,1.23950004577637
InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,5.98866558074951,3.70900011062622,3.54497408866882,-0.0240395814180374,-0.0120749454945326,0.0,76.6301651000977,-0.00144913629628718,46.9337844848633,0.480864614248276,0.0,286.497497558594,11.0,0.211876094341278,133.517959594727,-0.460299998521805
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%29,8.3441276550293,4.6729998588562,4.62404251098633,-0.271495074033737,0.212136849761009,0.0,127.396690368652,-0.097599595785141,74.3217315673828,0.264996498823166,0.0,367.026031494141,14.0,0.0553190410137177,165.479049682617,0.235200002789497
InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,2.75661468505859,0.934000015258789,1.51639783382416,-0.0346897058188915,0.00263020768761635,0.0,68.0214233398438,0.0,25.4182071685791,0.784664988517761,0.0,274.636108398438,0.0,0.0,83.1532745361328,0.0
InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,6.54107189178467,2.97099995613098,3.47489190101624,-0.0669584646821022,0.0169917605817318,0.0,103.521903991699,0.0021432067733258,28.3239631652832,0.459243059158325,0.0,359.571563720703,6.0,0.0526243597269058,78.0046997070312,0.229399994015694
InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,9.83649921417236,6.28299999237061,6.17070245742798,-0.0086592398583889,-0.00447222637012601,0.0,236.325241088867,-0.000343370455084369,44.4777717590332,0.313850402832031,0.0,509.468505859375,7.0,5.58944177627563,83.934814453125,-2.36420011520386
InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,3.8655641078949,0.726000010967255,2.04558110237122,-0.0292726382613182,-0.066565178334713,0.0,46.4574699401855,0.0289524141699076,28.8659744262695,0.652766108512878,0.0,228.13330078125,0.0,0.0879122465848923,105.177085876465,0.296499997377396
InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,5.94329452514648,2.18499994277954,3.09365582466125,-0.0153114460408688,-0.035903200507164,0.0,83.6587677001953,0.0148939583450556,48.8903999328613,0.462675213813782,0.0,344.487152099609,7.0,0.405004948377609,134.287338256836,0.636399984359741
InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,5.70382833480835,1.49899995326996,2.88851475715637,-0.119498357176781,0.0785249769687653,0.0,86.4165878295898,-0.0503826029598713,27.158863067627,0.40827602148056,0.0,314.979156494141,7.0,0.0474368408322334,80.5878067016602,0.217800006270409
InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,7.27791690826416,2.99799990653992,5.37831497192383,-0.0290999952703714,-0.0148008465766907,0.0,112.748069763184,0.029118612408638,36.1938667297363,0.355240732431412,0.0,385.929962158203,0.0,3.64733600616455,93.7835083007812,1.90980005264282
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,6.97463417053223,1.63300001621246,3.84184956550598,-0.215917870402336,0.0902719870209694,0.0,87.4361724853516,0.0347242802381516,56.0625076293945,0.326332598924637,1.0,290.135070800781,6.0,0.946145296096802,147.995513916016,0.972699999809265
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%2C1-2H3,12.1850347518921,4.61199998855591,7.12942743301392,-0.337038666009903,0.139876455068588,0.0,339.135437011719,-0.0425793528556824,110.016227722168,0.19098873436451,2.0,583.614318847656,12.0,1.46023058891296,164.157318115234,-1.20840001106262
InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,4.68736553192139,3.07800006866455,2.51633238792419,-0.0269592236727476,-0.0137276099994779,0.0,57.8564987182617,-0.00172821281012148,35.2150726318359,0.446474432945251,0.0,265.059844970703,6.0,1.25821089744568,115.430358886719,1.12170004844666
InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,4.40577745437622,1.35300004482269,2.61535501480103,-0.0120891109108925,-0.00252518872730434,0.0,81.1035690307617,-0.000196016000700183,10.4272518157959,0.59903472661972,0.0,279.773864746094,0.0,2.40560102462769,34.4656257629395,-1.55099999904633
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,4.5206446647644,3.1029999256134,2.4776303768158,-0.0127770155668259,-0.00663653016090393,0.0,88.7730331420898,-0.000509866105858237,38.6880760192871,0.216142043471336,0.0,219.355941772461,6.0,0.553982496261597,146.287673950195,0.744300007820129
InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,7.53790283203125,2.28099989891052,3.84785985946655,-0.00883259996771812,-0.0635069012641907,0.0,71.5673294067383,-0.0250727329403162,100.398963928223,0.377435147762299,0.0,374.646911621094,11.0,0.196958437561989,242.107116699219,0.443800002336502
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,12.4644031524658,6.93900012969971,7.44041633605957,-0.553084015846252,0.531559467315674,0.0,238.172424316406,-0.211869806051254,135.482452392578,0.145495057106018,0.0,544.888732910156,23.0,0.00974169000983238,221.639785766602,-0.098700001835823
InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,7.87954330444336,2.62400007247925,4.64775943756104,-0.0891272276639938,0.0399000458419323,0.0,52.2814064025879,-0.0367056354880333,79.7638092041016,0.360843002796173,0.0,351.746551513672,9.0,3.40734672546387,219.505081176758,1.84590005874634
InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,2.65432047843933,0.284000009298325,1.28426694869995,-0.0160895828157663,-0.0282708369195461,0.0,69.1795043945312,-0.00489741191267967,28.6127910614014,0.836042761802673,0.0,249.807205200195,1.0,0.0145926401019096,91.4972152709961,0.120800003409386
InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,7.15088891983032,2.96700000762939,4.32544469833374,-0.0240960605442524,-0.0320906601846218,0.0,172.837890625,-0.00358918169513345,29.2276248931885,0.47148671746254,0.0,423.430328369141,1.0,1.54654097557068,65.0200729370117,-1.24360001087189
InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,6.33682155609131,2.39800000190735,3.20421934127808,0.0317584425210953,-0.0243050958961248,0.0,50.2809982299805,-0.0480262935161591,79.0344467163086,0.342803776264191,0.0,340.048156738281,13.0,0.710817635059357,219.781539916992,-0.843100011348724
InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,3.73167061805725,0.578999996185303,1.8791766166687,-0.0340047217905521,-0.00635155150666833,0.0,101.719177246094,-0.00124065729323775,20.5933151245117,0.731956720352173,0.0,259.595275878906,0.0,0.0154256401583552,58.8831253051758,0.124200001358986
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,6.15104198455811,1.66600000858307,3.21579432487488,-0.101922564208508,0.0091809555888176,0.0,77.5950012207031,-0.0520161613821983,45.801929473877,0.337012231349945,1.0,218.551956176758,10.0,0.28302401304245,130.386184692383,-0.532000005245209
InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,4.56294870376587,2.01200008392334,2.31893181800842,-0.0666401013731956,-0.0237717218697071,0.0,,0.00953202974051237,,,0.0,,5.0,0.525480031967163,,0.724900007247925
InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,9.28769397735596,0.966000020503998,4.45192527770996,-0.297186434268951,-0.151007413864136,0.0,158.549682617188,0.181822091341019,42.3835983276367,0.246498793363571,0.0,382.982269287109,11.0,0.167526483535767,94.5522537231445,-0.409299999475479
InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,5.3326244354248,0.284000009298325,2.63764429092407,-0.197417542338371,-0.0012507796054706,1.0,101.668128967285,0.0691153258085251,37.924934387207,0.358029544353485,2.0,272.249908447266,5.0,0.00383161008358002,101.506278991699,0.0619000010192394
InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,8.46366691589355,2.95799994468689,5.31649208068848,-0.274591863155365,0.142489314079285,0.0,137.213958740234,0.000657619850244373,59.7731018066406,0.258839070796967,0.0,351.318511962891,4.0,0.133809641003609,134.674987792969,-0.365799993276596
InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,6.44378232955933,2.71399998664856,3.76478433609009,-0.0234891343861818,-0.0351925380527973,0.0,121.8369140625,-0.00172985868994147,25.5312023162842,0.516848385334015,0.0,337.379547119141,1.0,1.74187207221985,66.5073318481445,-1.31980001926422
InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,7.91370868682861,4.93900012969971,5.09583711624146,-0.011964843608439,-0.0024591232649982,0.0,135.149291992188,-0.000189749858691357,38.3165893554688,0.278719544410706,0.0,416.492370605469,0.0,0.602641701698303,91.9982986450195,-0.776300013065338
InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,8.08999919891357,4.5460000038147,4.66467666625977,-0.112794011831284,-0.0356454215943813,1.0,138.756484985352,0.0190861020237207,82.8399353027344,0.307006597518921,1.0,409.738555908203,15.0,0.120062246918678,175.977996826172,-0.346500009298325
InChI%3D1S%2FC4H11NO2%2Fc6-3-1-5-2-4-7%2Fh5-7H%2C1-4H2,,-1.59399998188019,,,,,115.965103149414,,24.8019027709961,0.358316868543625,,236.568176269531,0.0,1.67598915100098,66.1050415039062,-1.29460000991821
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,7.14336585998535,5.06300020217896,4.21164083480835,-0.0240395702421665,-0.0120746847242117,0.0,109.991683959961,-0.00144939380697906,65.257568359375,0.412481009960175,0.0,360.316467285156,13.0,0.211876094341278,155.88444519043,-0.460299998521805
InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,8.4423942565918,1.31099998950958,4.15970230102539,-0.358845949172974,0.189940884709358,0.0,128.965347290039,-0.146317437291145,68.2064971923828,0.199860855937004,2.0,303.078430175781,13.0,0.529256224632263,153.604278564453,-0.727500021457672
InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,6.30096483230591,3.15499997138977,3.67845058441162,-0.0352865159511566,-9.65110884862952e-05,0.0,121.466438293457,0.00272820144891739,39.1516761779785,0.443287938833237,0.0,390.728607177734,6.0,0.00314720999449492,97.690673828125,-0.0560999996960163
InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,4.38910722732544,2.09800004959106,2.60356736183167,-0.0295781865715981,0.00195493409410119,0.0,122.074989318848,-0.0432625934481621,81.4626159667969,0.479308158159256,0.0,451.151428222656,0.0,1.4976863861084,180.566009521484,1.22379994392395
InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,8.3251485824585,2.64299988746643,4.70076417922974,-0.0835202634334564,-0.0733458921313286,0.0,151.455291748047,0.0936850756406784,58.3503227233887,0.389753848314285,0.0,415.782745361328,7.0,0.325812637805939,127.38981628418,0.570800006389618
InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,5.8164963722229,1.54100000858307,2.61237239837646,-0.147773697972298,0.0218530427664518,0.0,94.008056640625,0.00903296656906605,22.037073135376,0.453695327043533,1.0,303.638305664062,3.0,0.907065749168396,64.6904907226562,0.952400028705597
InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,8.56510257720947,4.4210000038147,5.26478433609009,-0.0234891343861818,-0.0351925380527973,0.0,206.205261230469,-0.00172985868994147,36.99609375,0.405153214931488,0.0,458.609619140625,1.0,4.76898241043091,75.0192794799805,-2.18379998207092
InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,5.57718801498413,2.98799991607666,2.96124362945557,-0.0181152038276196,-0.0434028655290604,0.0,34.9520225524902,0.0181152038276196,58.6190948486328,0.286732971668243,0.0,305.893951416016,6.0,2.21592998504639,191.632080078125,1.48860001564026
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,9.29710578918457,4.63000011444092,5.68246126174927,-0.0752806514501572,-0.0695564672350883,0.0,139.210830688477,-0.0971694737672806,74.2140350341797,0.293444722890854,0.0,413.764587402344,9.0,0.18792225420475,160.643646240234,-0.433499991893768
InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,5.83396482467651,2.67400002479553,3.34783101081848,-0.0308242123574018,-0.00169018271844834,0.0,91.4481430053711,0.00120272336062044,33.2136192321777,0.481080412864685,0.0,338.790313720703,7.0,0.412164002656937,94.0696563720703,0.642000019550323
InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,8.89349842071533,5.69199991226196,6.00496053695679,1.19434653242934e-05,-0.0130092343315482,0.0,111.08952331543,-0.000758019974455237,93.2513275146484,0.0934474021196365,0.0,500.857421875,6.0,1.39523339271545,206.289642333984,1.18120002746582
InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,6.20668458938599,2.46499991416931,3.13915109634399,0.0273439045995474,-0.0364428348839283,0.0,46.9592018127441,-0.0637168735265732,84.0675201416016,0.38882240653038,0.0,304.075469970703,13.0,0.306362241506577,232.246032714844,-0.55349999666214
InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,4.32246208190918,0.690999984741211,2.32544445991516,-0.0240364763885736,-0.0320155173540115,0.0,77.115608215332,-0.00395995611324906,24.6877937316895,0.718996107578278,0.0,274.24072265625,1.0,0.00839055981487036,77.3750839233398,-0.0916000008583069
InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,5.94705104827881,2.02500009536743,3.09553408622742,-0.031750924885273,-0.0476965717971325,0.0,42.2221336364746,-0.00949721224606037,73.9418563842773,0.520342409610748,0.0,274.858764648438,7.0,1.05740094184875,216.947479248047,1.02830004692078
InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,6.91035461425781,2.97699999809265,3.776038646698,-0.0309891533106565,-0.072013258934021,0.0,99.821418762207,-0.0753834694623947,67.8999786376953,0.33776119351387,0.0,332.929901123047,8.0,0.233192414045334,165.796524047852,-0.482899993658066
InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,4.98274755477905,1.9889999628067,3.02333450317383,-0.0336307436227798,-0.00744553282856941,0.0,129.025238037109,-0.000603174732532352,16.9948806762695,0.607556700706482,0.0,304.787200927734,0.0,2.40064024925232,44.4745712280273,-1.54939997196198
InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,7.12933444976807,2.57699990272522,3.55581760406494,0.0268555823713541,-0.0362643748521805,0.0,68.6570663452148,-0.0636100769042969,96.8448944091797,0.379169851541519,0.0,367.680938720703,13.0,0.0078322496265173,238.053817749023,0.0885000005364418
InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,3.86180734634399,0.675000011920929,2.026038646698,-0.00855119153857231,-0.00479202764108777,0.0,87.4657287597656,-0.000179856477188878,22.3030204772949,0.679154396057129,0.0,311.609985351562,0.0,0.971604466438293,67.3169326782227,-0.985700011253357
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%29,9.89577293395996,3.06900000572205,5.52292728424072,-0.299252420663834,0.287437975406647,0.0,133.378082275391,-0.339144915342331,66.0886688232422,0.212690114974976,2.0,345.6962890625,8.0,0.0541492886841297,147.976165771484,-0.232700005173683
InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,7.27469635009766,2.87599992752075,4.6569766998291,0.0001715820399113,-0.0134859783574939,0.0,96.0964889526367,-0.000799812085460871,27.4406967163086,0.230910569429398,0.0,351.478576660156,0.0,1.65276730060577,78.0721740722656,1.28559994697571
InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,7.13648748397827,3.02099990844727,4.10095357894897,-0.184270486235619,0.0762014463543892,1.0,136.792327880859,-0.0233154874294996,37.5309906005859,0.339177906513214,2.0,357.443572998047,5.0,0.335704356431961,89.8901824951172,-0.57940000295639
InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,8.47704982757568,2.04900002479553,4.31587505340576,-0.02916538156569,-0.0739815384149551,0.0,50.9132080078125,0.0212206728756428,102.921272277832,0.420676082372665,0.0,291.161529541016,9.0,1.82790398597717,262.408752441406,1.35199999809265
InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,4.7756404876709,-0.532999992370605,2.78677582740784,-0.0994803160429,-0.0603664331138134,0.0,81.1578369140625,0.0962349399924278,9.40229988098145,0.498373985290527,0.0,276.103698730469,0.0,0.0668222531676292,31.2439250946045,-0.258500009775162
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,5.83396482467651,2.60599994659424,3.02871751785278,-0.062448363751173,0.0101056341081858,0.0,81.0658493041992,0.00502008385956287,27.3710041046143,0.493833303451538,0.0,324.202239990234,7.0,0.0474368408322334,83.1193771362305,0.217800006270409
InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,6.16263151168823,1.33299994468689,3.65749669075012,-0.0504700802266598,-0.00440049171447754,0.0,95.840072631836,0.0117171900346875,46.182933807373,0.399423480033875,1.0,330.560180664062,3.0,0.0144480401650071,122.546852111816,0.120200000703335
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,7.00359439849854,2.12100005149841,3.57914757728577,-0.0252691581845284,-0.0815110579133034,0.0,50.6798095703125,-0.0452231466770172,101.876510620117,0.46854367852211,0.0,321.574554443359,7.0,3.14211082458496,260.830841064453,1.77260005474091
InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,5.18736553192139,2.11500000953674,2.76034951210022,-0.0612408742308617,-0.00498858978971839,0.0,73.5730514526367,-0.00830716174095869,46.469108581543,0.454501152038574,0.0,285.656616210938,7.0,0.0261145606637001,134.121200561523,0.16159999370575
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%2C1-2H3,14.3969869613647,5.39900016784668,11.1060810089111,-0.268192201852798,0.203071445226669,0.0,284.313415527344,-0.198948726058006,115.737380981445,0.268412441015244,0.0,587.686401367188,6.0,11.5899391174316,182.985244750977,3.40440011024475
InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,7.68985414505005,2.40599989891052,4.57000350952148,-0.0555074475705624,0.00213920301757753,0.0,170.069198608398,0.00629388960078359,28.0219688415527,0.480688333511353,0.0,445.074340820312,0.0,0.438376396894455,62.9602012634277,-0.66210001707077
InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,4.52360343933105,0.231000006198883,2.11535501480103,-0.0295709408819675,-0.0769086703658104,0.0,58.8086128234863,-0.0708061456680298,30.1746940612793,0.491292715072632,0.0,215.825912475586,1.0,0.223728999495506,101.155288696289,-0.47299998998642
InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,5.96410179138184,5.46199989318848,3.35405921936035,0.0,0.0,0.0,93.4958953857422,0.0,32.2387008666992,0.127306953072548,0.0,354.590759277344,6.0,0.328214406967163,90.9180526733398,0.572899997234344
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,3.15432047843933,0.368000000715256,1.41978120803833,-0.0700253546237946,-0.0161777287721634,0.0,209.274368286133,0.0411044731736183,95.466079711914,0.319673448801041,0.0,450.580780029297,2.0,0.614185690879822,137.852722167969,0.783699989318848
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%2C1H3,10.4134693145752,6.91900014877319,6.6056342124939,-0.0237379856407642,-0.0129380654543638,0.0,255.299865722656,-0.00100556772667915,56.0723419189453,0.343831390142441,0.0,501.327728271484,7.0,5.58187866210938,100.486747741699,-2.36260008811951
InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,5.11288404464722,1.92200005054474,3.11535501480103,-0.0120891109108925,-0.00252518872730434,0.0,123.602722167969,-0.000196016044355929,32.380069732666,0.546405911445618,0.0,349.000762939453,0.0,3.38192105293274,81.9859466552734,-1.83899998664856
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%29,8.29500007629395,3.94400000572205,4.31416654586792,-0.061958696693182,-0.00435376539826393,0.0,133.526580810547,-0.00587500585243106,54.0754661560059,0.28043520450592,1.0,364.481292724609,9.0,0.848977982997894,124.847969055176,0.921400010585785
InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,3.10191416740417,0.294999986886978,1.41289937496185,-0.0434895046055317,-0.0059764520265162,0.0,85.6652984619141,0.00186305318493396,72.7250213623047,0.633866548538208,0.0,324.129669189453,2.0,0.0933302491903305,182.734069824219,0.305500000715256
InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,7.46738576889038,3.88100004196167,5.14626455307007,-0.0147832706570625,0.000150809966726229,0.0,137.300552368164,0.00109141739085317,23.782642364502,0.320008009672165,0.0,401.351715087891,0.0,0.189747363328934,59.2563591003418,-0.435600012540817
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-1,8.91417217254639,,4.33221101760864,0.013379342854023,-0.0538613796234131,0.0,,-0.0804107561707497,,,0.0,,17.0,,,
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,,0.9200000166893,,,,,47.1574401855469,,24.8628597259521,0.349160969257355,,159.930892944336,4.0,0.675519585609436,92.6453475952148,0.821900010108948
InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,8.45986270904541,4.57399988174438,4.82401323318481,-0.163453251123428,0.0511984340846539,0.0,107.931655883789,-0.156414017081261,73.3308715820312,0.269535571336746,1.0,311.480316162109,16.0,0.30404195189476,172.239532470703,-0.551400005817413
InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,5.51516723632812,1.3289999961853,2.61697340011597,-0.19878126680851,0.113978303968906,1.0,106.134368896484,-0.0573704764246941,42.6817893981934,0.358534932136536,3.0,340.947631835938,5.0,3.17516756057739,110.641380310059,1.78190004825592
InChI%3D1S%2FC5H8N2O2%2Fc1-5%282%293%288%296-4%289%297-5%2Fh1-2H3%2C%28H2%2C6%2C7%2C8%2C9%29,,-0.11599999666214,,,,,69.9289245605469,,37.6130142211914,0.299826949834824,,175.209564208984,6.0,0.0918696075677872,114.696250915527,0.303099989891052
InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,4.76037120819092,1.41799998283386,2.4817841053009,-0.121706277132034,0.0733332484960556,0.0,43.4771423339844,-0.05511175096035,51.5085182189941,0.463390409946442,0.0,216.543670654297,7.0,0.00538755999878049,167.128311157227,0.0733999982476234
InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,4.29235076904297,0.976999998092651,2.07158923149109,-0.0728827565908432,-0.110800169408321,0.0,24.0580940246582,0.0728825405240059,56.1706161499023,0.385570347309113,1.0,193.331848144531,3.0,1.26202750205994,198.309844970703,1.12339997291565
InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,4.67120838165283,2.34200000762939,2.6724853515625,-0.0122158136218786,-0.00217621214687824,0.0,84.0604095458984,-0.000379743170924485,44.3506240844727,0.494645655155182,0.0,342.322723388672,6.0,0.545086860656738,123.765205383301,-0.738300025463104
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,5.16486310958862,1.38900005817413,2.65734648704529,-0.11570879817009,0.00146951584611088,0.0,69.6525344848633,-0.00875858776271343,40.1541633605957,0.436047166585922,0.0,252.711486816406,8.0,0.262246400117874,121.175872802734,-0.512099981307983
InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,9.01828098297119,5.40500020980835,5.78426694869995,-0.0162158533930779,-0.0282709784805775,0.0,190.352493286133,-0.00442190608009696,39.0121192932129,0.330121904611588,0.0,422.872283935547,1.0,6.10682964324951,81.4584884643555,-2.47119998931885
InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,11.7040605545044,3.76999998092651,7.01516723632812,-0.333634793758392,0.117190361022949,0.0,287.396209716797,-0.0435490682721138,58.8609237670898,0.204458981752396,2.0,500.483032226562,3.0,1.28867900371552,100.029411315918,-1.13520002365112
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InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,6.8969612121582,3.69799995422363,4.28426694869995,-0.0162158533930779,-0.0282709784805775,0.0,199.252944946289,-0.00442190608009696,49.7047882080078,0.413069576025009,0.0,436.605834960938,1.0,2.58309173583984,99.617446899414,-1.60720002651215
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InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,7.92744302749634,3.10599994659424,4.72793626785278,-0.0704569667577744,0.00102635368239135,0.0,148.034301757812,0.00548818614333868,48.8886795043945,0.319557011127472,0.0,383.971618652344,6.0,0.0155750401318073,110.169174194336,0.124799996614456
InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,6.25091457366943,2.71000003814697,3.9591372013092,-0.0181152038276196,-0.0434028655290604,0.0,57.8623313903809,0.0181152038276196,38.019474029541,0.337834596633911,0.0,309.647857666016,0.0,0.055601641535759,122.782928466797,0.235799998044968
InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,4.24264049530029,3.41400003433228,3.0,0.0,0.0,0.0,70.0423278808594,0.0,2.93958306312561,0.16666667163372,0.0,270.151641845703,0.0,2.98598408699036,10.881233215332,-1.72800004482269
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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%2Fs1,7.87793493270874,3.21099996566772,4.78990936279297,-0.0240425206720829,-0.0120851658284664,0.0,130.092636108398,-0.00141777843236923,14.2974271774292,0.492011576890945,0.0,338.500274658203,0.0,0.430729687213898,37.6261024475098,0.656300008296967
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InChI%3D1S%2FC6H12O3%2Fc1-6%282%298-4-5%283-7%299-6%2Fh5%2C7H%2C3-4H2%2C1-2H3,,-0.0379999987781048,,,,,87.3327407836914,,29.7748889923096,0.356111943721771,,248.992691040039,0.0,0.453063607215881,87.0076751708984,-0.673099994659424
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InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,9.68426895141602,3.65000009536743,5.32191467285156,-0.0316778309643269,-0.0346379764378071,2.0,172.831802368164,-0.00588914006948471,40.2424278259277,0.381623536348343,0.0,420.931823730469,6.0,2.48629832267761,87.1803741455078,1.57679998874664
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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%2C1H3,11.2507123947144,7.4210000038147,7.17070245742798,-0.0086592398583889,-0.00447222637012601,0.0,281.722503662109,-0.000343370455084369,61.772102355957,0.282651275396347,0.0,551.948791503906,7.0,8.64477634429932,105.398010253906,-2.94020009040833
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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%2C1-2H3,14.2394018173218,4.90100002288818,7.52440166473389,-0.0498427376151085,-0.202001109719276,0.0,191.872619628906,0.0401734858751297,247.483917236328,0.235388368368149,0.0,556.230285644531,7.0,8.82565307617188,373.369140625,2.97079992294312
InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,5.82125902175903,2.83899998664856,3.03263783454895,-0.166479095816612,0.0836170017719269,0.0,47.0861358642578,-0.160611912608147,69.0795211791992,0.274702072143555,0.0,287.191009521484,7.0,0.685418426990509,202.679779052734,0.827899992465973
InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,5.82125902175903,2.83899998664856,3.03263783454895,-0.175306901335716,0.0826151967048645,0.0,43.1265029907227,-0.077116921544075,69.4161834716797,0.278384417295456,0.0,271.256469726562,7.0,0.685418426990509,206.919815063477,0.827899992465973
InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,6.57686805725098,2.83400011062622,3.36734247207642,-0.143035486340523,0.112565957009792,0.0,56.490779876709,-0.0682803615927696,104.064613342285,0.303528368473053,0.0,315.216369628906,10.0,0.349517434835434,259.711181640625,0.591199994087219
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,3.33396482467651,1.39999997615814,1.84973108768463,-0.0352250933647156,0.000525138864759356,0.0,42.8859748840332,0.00270005012862384,18.9109191894531,0.643164932727814,0.0,220.727813720703,6.0,0.0,76.0727844238281,0.0
InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,5.02032470703125,2.57800006866455,2.6397123336792,0.00628289626911283,-0.0645871832966805,0.0,48.8558921813965,-0.0679580122232437,57.209285736084,0.454008400440216,0.0,262.117889404297,10.0,0.256947606801987,175.66291809082,-0.506900012493134
InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,10.1063442230225,4.42999982833862,7.37831497192383,-0.029333308339119,0.00139558664523065,0.0,186.578826904297,0.0023224176838994,61.6266822814941,0.244894787669182,0.0,498.202270507812,0.0,0.0317552387714386,123.698120117188,0.178200006484985
InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,5.54531621932983,-1.0460000038147,3.34226131439209,-0.185292974114418,-0.176175087690353,0.0,112.084968566895,0.261632174253464,18.4385948181152,0.369088262319565,0.0,269.738189697266,0.0,0.282598555088043,51.036792755127,-0.531599998474121
InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,5.654700756073,1.12999999523163,3.06538414955139,-0.0848964154720306,-0.00606157071888447,0.0,80.729621887207,0.0382755063474178,22.091178894043,0.257808536291122,0.0,263.430755615234,5.0,0.78872162103653,68.8935241699219,-0.888100028038025
InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,5.33396482467651,2.04900002479553,2.83963227272034,-0.0458364821970463,0.0075347600504756,0.0,75.3315734863281,-0.0572878643870354,51.9899368286133,0.302698880434036,1.0,247.796432495117,10.0,0.691392242908478,145.702972412109,-0.831499993801117
InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,7.55161428451538,3.93199992179871,4.36390590667725,-0.0888798013329506,-0.0256509277969599,0.0,137.667358398438,-0.00787150394171476,108.286346435547,0.349955379962921,0.0,406.202209472656,14.0,0.377487361431122,218.346893310547,-0.614400029182434
InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,4.38675117492676,4.38500022888184,2.41068363189697,0.0,0.0,0.0,61.7850723266602,0.0,25.7666072845459,0.157267838716507,0.0,295.891326904297,6.0,0.412164002656937,87.0813140869141,0.642000019550323
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,5.67926454544067,2.47900009155273,2.96164059638977,-0.0240341313183308,-0.0120532419532537,0.0,78.4435958862305,-0.00151138694491237,32.2156639099121,0.554238498210907,0.0,285.589691162109,7.0,0.678481698036194,96.844108581543,0.82370001077652
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%2C1-2H3,10.5696802139282,4.04699993133545,6.0746898651123,-0.218447789549828,-0.0770831108093262,1.0,236.406616210938,0.165237843990326,70.9132461547852,0.258870452642441,1.0,483.6513671875,10.0,2.21235871315002,127.918121337891,-1.48740005493164
InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,5.25661468505859,3.09999990463257,2.8009569644928,-0.0167440250515938,-0.0221121329814196,0.0,64.7270278930664,-0.00775807676836848,43.6255950927734,0.465333878993988,0.0,262.931091308594,8.0,0.457922875881195,132.532272338867,0.676699995994568
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%2C1-2H3,12.1850347518921,4.82299995422363,7.12942743301392,-0.335376560688019,0.148624777793884,0.0,338.490264892578,-0.0223286151885986,136.328247070312,0.190817102789879,2.0,590.070251464844,12.0,1.46023058891296,197.843612670898,-1.20840001106262
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InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,2.43877744674683,-1.27499997615814,1.22447609901428,-0.0337489172816277,-0.0580213516950607,0.0,55.8731575012207,0.0282652117311954,12.6176280975342,0.545916140079498,0.0,185.576690673828,0.0,1.40896904468536,48.2127227783203,-1.18700003623962
InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,2.99156379699707,0.215000003576279,1.61535501480103,-0.0120881423354149,-0.00252103852108121,0.0,49.8733329772949,-0.000207490578759462,8.36466121673584,0.741925239562988,0.0,217.734100341797,0.0,0.950625002384186,34.6613235473633,-0.975000023841858
InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,6.16486310958862,2.20600008964539,3.16332960128784,-0.130517691373825,0.00252233794890344,0.0,87.4296264648438,-0.0899475887417793,47.4744834899902,0.297381103038788,1.0,260.464965820312,10.0,0.0177955608814955,129.255096435547,-0.133399993181229
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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%29,9.29096126556396,3.76099991798401,5.26710891723633,-0.299358695745468,0.287190735340118,0.0,106.745971679688,-0.338165611028671,74.2950134277344,0.204258933663368,2.0,284.65087890625,8.0,1.26247692108154,174.610855102539,-1.12360000610352
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,8.06013774871826,2.21700000762939,4.06874370574951,-0.0162514057010412,-0.115922793745995,0.0,31.7289047241211,-0.0690034627914429,105.944625854492,0.413545697927475,0.0,304.941467285156,7.0,6.33478546142578,285.531280517578,2.51690006256104
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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-1,4.29499959945679,2.18499994277954,2.36480784416199,-0.138900905847549,0.0180205646902323,0.0,,-0.010925030335784,,,1.0,,9.0,,,
InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,6.71383762359619,2.36100006103516,4.15737056732178,-0.174462333321571,0.0612367428839207,1.0,365.353881835938,-0.0104256104677916,126.313980102539,0.193593204021454,2.0,614.557556152344,5.0,0.961772501468658,90.4617385864258,-0.980700016021729
InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,4.74221324920654,2.12400007247925,2.5753345489502,-0.0543274320662022,-0.0156051628291607,1.0,75.2672119140625,-0.0910379067063332,45.1418685913086,0.419312238693237,1.0,239.559173583984,9.0,0.426017284393311,130.091796875,-0.652700006961823
InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,6.94842290878296,2.99799990653992,5.03687238693237,-0.0027900175191462,-0.013208587653935,0.0,109.908569335938,0.00250104675069451,33.8209762573242,0.229195594787598,0.0,379.116790771484,0.0,0.534361004829407,89.2099075317383,0.731000006198883
InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,14.1977872848511,3.96099996566772,6.34889364242554,-0.146236464381218,-0.164087653160095,0.0,,0.096902571618557,,,0.0,,0.0,13.278736114502,,3.64400005340576
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InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,3.51016235351562,0.583999991416931,1.74188530445099,-0.177006289362907,0.0592698305845261,0.0,72.9678115844727,-0.00216339901089668,19.0859699249268,0.51909738779068,0.0,266.065216064453,0.0,0.0814531594514847,62.9061965942383,0.285400003194809
InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,6.04924249649048,2.7739999294281,3.77746033668518,-0.0199051816016436,0.00153926759958267,0.0,85.806770324707,-0.0289087221026421,71.261344909668,0.464115828275681,0.0,396.318206787109,0.0,2.28856372833252,179.808395385742,1.51279997825623
InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,4.7232346534729,1.56900000572205,2.61513566970825,-0.0302930995821953,-0.00931228045374155,1.0,88.271484375,-0.000220820147660561,25.4582080841064,0.559560000896454,1.0,290.914093017578,2.0,0.107518412172794,75.4902572631836,-0.327899992465973
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InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,7.89099597930908,1.07200002670288,4.42057418823242,-0.0764127895236015,-0.0299161802977324,0.0,132.141326904297,-0.00386526179499924,23.8072814941406,0.400769293308258,0.0,360.624969482422,1.0,0.0497736111283302,60.2863616943359,0.223100006580353
InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,6.05317211151123,2.74300003051758,4.14626455307007,-0.0147826205939054,0.000153306478750892,0.0,113.024574279785,0.0010801957687363,27.0522117614746,0.405542314052582,0.0,374.268341064453,0.0,0.0197121594101191,72.2802581787109,0.140400007367134
InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,7.30520915985107,3.58699989318848,4.48839092254639,-0.0930832847952843,0.00166334968525916,0.0,174.216751098633,-0.00427390495315194,50.1158142089844,0.339877158403397,1.0,368.724029541016,3.0,3.54079484939575,105.810470581055,-1.88170003890991
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InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,3.80902099609375,0.386999994516373,1.88602602481842,-0.0196815580129623,-0.0427490584552288,0.0,71.5786514282227,0.0116288773715496,54.2146797180176,0.600044727325439,0.0,307.159576416016,2.0,0.135350406169891,152.857971191406,0.367900013923645
InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,9.97931575775146,5.55900001525879,6.26478433609009,-0.0234891343861818,-0.0351925380527973,0.0,298.981842041016,-0.00172985868994147,54.7738952636719,0.35413259267807,0.0,551.14404296875,1.0,7.61649608612061,92.0919952392578,-2.75979995727539
InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,6.1370677947998,1.36600005626678,3.65432047843933,-0.032428715378046,-0.0564901493489742,0.0,127.966758728027,-0.00824443250894547,54.5669021606445,0.370631188154221,0.0,301.595520019531,2.0,1.02616894245148,127.719680786133,-1.01300001144409
InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,6.41131544113159,2.89000010490417,3.42296552658081,-0.0306191369891167,-0.0113081112504005,0.0,95.4402542114258,1.08727454062318e-05,57.244499206543,0.425906836986542,0.0,351.223297119141,6.0,0.210864633321762,146.499420166016,0.459199994802475
InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,6.3969612121582,3.12700009346008,4.02333450317383,-0.0336307436227798,-0.00744553282856941,0.0,138.836380004883,-0.000603174732532352,15.0517845153809,0.52226310968399,0.0,338.960815429688,0.0,4.51732492446899,38.3694343566895,-2.12540006637573
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%2C1-3H3,17.1354961395264,2.78999996185303,10.3153896331787,-0.837706208229065,0.350542187690735,0.0,409.123382568359,0.190811038017273,75.7586517333984,0.143050521612167,0.0,607.726318359375,5.0,4.12374258041382,108.796318054199,-2.03069996833801
InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,8.09385776519775,6.96000003814697,4.26829051971436,-0.00027736253105104,-0.000279504369245842,1.0,132.025405883789,-4.66834135295358e-05,41.6659889221191,0.155320033431053,1.0,416.763000488281,8.0,5.12433767318726,99.9752655029297,2.26370000839233
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,11.6019144058228,5.95699977874756,5.8783073425293,-0.0243459865450859,-0.0112260207533836,0.0,224.932846069336,-0.00184562150388956,55.009033203125,0.3845494389534,0.0,519.673889160156,7.0,10.851095199585,103.968086242676,3.29410004615784
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InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,7.23420429229736,3.62899994850159,4.61535501480103,-0.0120891109108925,-0.00252518872730434,0.0,192.532669067383,-0.000196016044355929,29.3116321563721,0.432430922985077,0.0,447.736083984375,0.0,7.30620908737183,62.2322998046875,-2.70300006866455
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%29,9.65008163452148,3.06699991226196,5.16204738616943,-0.329578787088394,0.119165107607841,0.0,76.5593414306641,0.0452915504574776,101.376106262207,0.285180956125259,0.0,328.300933837891,11.0,0.992812931537628,240.327987670898,0.996399998664856
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-1,9.43906593322754,3.46499991416931,4.38555717468262,-0.0831901207566261,0.0192621946334839,0.0,,0.00600936589762568,,,0.0,,7.0,,,
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InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,5.29499959945679,3.40300011634827,2.85172772407532,-0.0453170649707317,-0.0155455488711596,1.0,67.3388290405273,-0.00417868467047811,37.3534202575684,0.487374514341354,1.0,271.958129882812,8.0,0.202140167355537,115.444465637207,0.449600011110306
InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,9.11999607086182,3.66599988937378,5.18359327316284,0.00226076738908887,-0.0132690677419305,0.0,130.364349365234,-0.00348744099028409,35.1935653686523,0.182692155241966,0.0,406.888092041016,0.0,10.5521020889282,86.4944610595703,3.24839997291565
InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,7.61746168136597,3.62199997901917,4.06471395492554,-0.189448982477188,0.101356007158756,0.0,135.755218505859,-0.0470252819359303,60.7241477966309,0.3036068379879,2.0,397.026306152344,6.0,1.15433537960052,136.994445800781,1.07439994812012
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InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,4.0685338973999,-0.462000012397766,2.2304413318634,-0.0632346495985985,-0.0640473663806915,0.0,86.9585952758789,0.0677055940032005,22.053243637085,0.51308262348175,0.0,276.829498291016,0.0,0.25482302904129,66.7937240600586,-0.504800021648407
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,6.15104198455811,1.66600000858307,3.21579432487488,-0.105715855956078,0.0160901062190533,0.0,76.2377700805664,-0.0116178514435887,44.4324607849121,0.338392823934555,1.0,216.001388549805,10.0,0.28302401304245,127.908767700195,-0.532000005245209
InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,5.59043884277344,1.25600004196167,2.89273476600647,-0.073107123374939,-0.0586676821112633,0.0,78.9553375244141,0.0627846419811249,69.0932464599609,0.482346028089523,0.0,281.015319824219,7.0,0.0811680108308792,179.569869995117,0.284900009632111
InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,6.154700756073,3.12800002098083,2.91068363189697,-0.00372301391325891,0.00121886190026999,2.0,111.846389770508,0.000971426081378013,24.1075096130371,0.1672582924366,0.0,368.719268798828,4.0,9.68703365325928,65.3817443847656,3.11240005493164
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InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,4.75661468505859,2.15599989891052,2.5509569644928,-0.0240341164171696,-0.0120530817657709,0.0,67.5159149169922,-0.00151115446351469,37.2837409973145,0.57377564907074,0.0,259.494110107422,7.0,0.033014889806509,115.170051574707,0.181700006127357
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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,,6.44199991226196,,,,,212.509506225586,,173.679321289062,0.248583093285561,,615.802124023438,19.0,0.58767557144165,279.478424072266,0.766600012779236
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,4.72285413742065,0.228000000119209,2.65432047843933,-0.0318293534219265,-0.0521659031510353,0.0,114.338638305664,0.00860859267413616,51.4857940673828,0.436140477657318,0.0,281.159057617188,2.0,0.190969005227089,126.433792114258,-0.437000006437302
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,6.56009769439697,2.85500001907349,3.95518612861633,-0.0340108722448349,-0.00637883879244328,0.0,126.763679504395,-0.00116552773397416,12.4599180221558,0.525565028190613,0.0,329.307891845703,0.0,1.58911240100861,33.3932571411133,-1.26059997081757
InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,7.25661468505859,4.05000019073486,3.79497408866882,-0.0237379856407642,-0.0129380654543638,0.0,105.354637145996,-0.00100556970573962,41.6835441589355,0.475043147802353,0.0,310.530029296875,7.0,1.20099675655365,108.705009460449,1.09590005874634
InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,9.00645065307617,2.85800004005432,4.45570087432861,0.0712371617555618,-0.069266676902771,0.0,21.7250003814697,-0.244723379611969,149.760345458984,0.142810046672821,0.0,414.107879638672,12.0,4.57831621170044,361.645721435547,2.13969993591309
InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,5.79875659942627,2.0090000629425,3.05296468734741,-0.0616728328168392,0.00167034287005663,1.0,80.0101165771484,-0.0852982550859451,71.7729721069336,0.4108926653862,1.0,294.236267089844,9.0,0.00839055981487036,184.225296020508,0.0916000008583069
InChI%3D1S%2FC6H14O2%2Fc1-5%287%294-6%282%2C3%298%2Fh5%2C7-8H%2C4H2%2C1-3H3,,0.486999988555908,,,,,89.2416458129883,,24.7835826873779,0.439341247081757,,255.016693115234,0.0,0.00490000005811453,73.3945159912109,-0.0700000002980232
InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,12.3199453353882,6.31400012969971,6.94027423858643,-0.0654089227318764,0.0229575634002686,0.0,70.6801071166992,0.0159539636224508,43.317741394043,0.17404505610466,0.0,124.013648986816,6.0,10.5313234329224,327.025756835938,3.24519991874695
InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,6.65088891983032,2.72000002861023,3.99156379699707,-0.0912995636463165,-0.00174596952274442,0.0,135.203262329102,0.00731924269348383,10.9145736694336,0.560956358909607,0.0,372.884063720703,0.0,1.39310812950134,28.5532245635986,-1.18029999732971
InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,6.75318336486816,1.84200000762939,4.86395740509033,-0.025341572239995,-0.0262378212064505,0.0,107.676948547363,-0.00696497270837426,19.2404308319092,0.507873058319092,0.0,311.115661621094,2.0,0.728291571140289,54.0075187683105,-0.853399991989136
InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,6.54334783554077,0.781000018119812,3.41117024421692,-0.199464559555054,-0.108492955565453,0.0,,0.192170277237892,,,1.0,,3.0,6.57050704956055,,-2.56329989433289
InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,8.46462917327881,2.58599996566772,4.31564807891846,-0.0313687138259411,-0.0865208059549332,0.0,66.9355773925781,-0.0290437769144773,106.200859069824,0.38729339838028,0.0,373.321411132812,8.0,3.91644096374512,255.231216430664,1.97899997234344
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%29,8.53779315948486,4.63000011444092,4.8824610710144,-0.096268817782402,0.0189494118094444,0.0,120.963752746582,-0.110300146043301,74.9146270751953,0.260224342346191,1.0,331.034698486328,16.0,0.293655604124069,169.26741027832,-0.541899979114532
InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,9.424654006958,4.66699981689453,5.21266746520996,-0.0590477026998997,-0.096209116280079,0.0,99.9517669677734,-0.0473708882927895,118.621147155762,0.308893978595734,0.0,456.097808837891,16.0,0.295500963926315,253.725402832031,0.543600022792816
InChI%3D1S%2FC8H12O2%2Fc1-8%282%294-6%289%293-7%2810%295-8%2Fh3-5H2%2C1-2H3,,0.573000013828278,,,,,76.8159866333008,,33.2819366455078,0.405226320028305,,241.475112915039,2.0,0.24108099937439,100.304183959961,0.49099999666214
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%2C1-3H3,11.5126485824585,6.55200004577637,6.32536029815674,-0.110439784824848,-0.0310250259935856,1.0,208.044738769531,0.0017357433680445,93.4711380004883,0.265791296958923,1.0,487.818084716797,15.0,1.46337413787842,170.224639892578,1.20969998836517
InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,5.46372127532959,2.93600010871887,3.1056342124939,-0.0237379856407642,-0.0129380654543638,0.0,80.4934158325195,-0.00100556772667915,38.1153602600098,0.53296959400177,0.0,286.554840087891,7.0,0.0235315598547459,110.672981262207,-0.153400003910065
InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,7.75845050811768,1.38699996471405,4.04006433486938,-0.289221823215485,-0.0827962681651115,0.0,111.188346862793,-0.155701458454132,79.9382247924805,0.226982742547989,2.0,338.867401123047,3.0,1.23298811912537,182.849578857422,1.11039996147156
InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,2.56891417503357,-1.34200000762939,1.31649661064148,-0.0168347395956516,-0.0336694791913033,0.0,59.3189735412598,0.0168347395956516,10.4729442596436,0.5,0.0,224.538619995117,0.0,2.18034744262695,39.6429710388184,-1.47660005092621
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,2.27005553245544,0.293000012636185,0.977283895015717,-0.0556201115250587,-0.0122001171112061,2.0,59.3094444274902,-0.00103676482103765,43.7199478149414,0.704080760478973,2.0,267.327728271484,4.0,0.166790559887886,136.206893920898,0.408399999141693
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,9.33009624481201,0.953999996185303,4.91400766372681,-0.35731640458107,0.0755857601761818,0.0,138.803283691406,0.117517948150635,71.3246688842773,0.217999920248985,2.0,352.066986083984,9.0,0.283662766218185,155.595794677734,0.532599985599518
InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,9.23829460144043,4.11700010299683,5.20846366882324,-0.0388695523142815,-0.0287047419697046,0.0,138.512802124023,-0.0370303988456726,106.051322937012,0.273009747266769,0.0,446.191314697266,15.0,0.0725763589143753,214.446868896484,-0.269400000572205
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,,-0.379999995231628,,,,,50.4843788146973,,12.0892753601074,0.5,,201.818634033203,0.0,0.0685392394661903,48.3286323547363,-0.261799991130829
InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,8.55698871612549,-0.247999995946884,4.66882371902466,-0.213902652263641,0.154560446739197,0.0,101.943992614746,-0.3128522336483,51.1061058044434,0.258083432912827,2.0,315.307891845703,8.0,0.584613144397736,130.633926391602,0.764599978923798
InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,4.25661468505859,1.51199996471405,2.26041460037231,-0.0353187918663025,0.000924002146348357,0.0,68.0641632080078,0.00229194154962897,19.8569068908691,0.607515275478363,0.0,267.946014404297,6.0,0.412164002656937,66.967658996582,0.642000019550323
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,4.65046167373657,2.89400005340576,2.49943876266479,0.00701689021661878,-0.0229502823203802,0.0,53.7570686340332,-0.0154836475849152,55.7059211730957,0.254671931266785,0.0,330.851898193359,9.0,0.00217155995778739,168.371170043945,-0.0465999990701675
InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,2.99532055854797,0.266000002622604,1.61801147460938,-0.0369667001068592,-0.0696160346269608,0.0,46.4330215454102,0.034453134983778,28.8148593902588,0.697343468666077,0.0,205.55598449707,0.0,0.0943718403577805,105.04354095459,0.307200014591217
InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,6.36669921875,1.5809999704361,3.65534782409668,-0.0318429954349995,-0.0662257596850395,0.0,59.8732299804688,-0.0101871890947223,64.7684631347656,0.587085962295532,0.0,266.315826416016,0.0,1.6643580198288,183.456008911133,1.29009997844696
InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,11.2083024978638,3.73499989509583,5.6815013885498,-0.0187863036990166,-0.0442153625190258,0.0,56.0688934326172,0.00215482874773443,153.342651367188,0.653269469738007,0.0,392.483001708984,7.0,14.4399995803833,335.090911865234,3.79999995231628
InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,6.31691455841064,1.49100005626678,3.23580765724182,-0.0333403162658215,-0.0824528485536575,0.0,54.6842651367188,-0.0375123396515846,89.9095611572266,0.366105407476425,0.0,243.824737548828,8.0,0.322623997926712,236.445465087891,0.568000018596649
InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,7.675452709198,2.31599998474121,4.54057025909424,-0.170691668987274,0.102688163518906,1.0,155.817001342773,-0.0304331202059984,25.6797428131104,0.333715349435806,0.0,382.854766845703,3.0,2.99255394935608,60.2776412963867,-1.72990000247955
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,13.7354831695557,6.1100001335144,7.45107460021973,-0.099749594926834,-0.0886950492858887,0.0,141.582809448242,0.0762806907296181,282.083374023438,0.277961194515228,0.0,587.241455078125,6.0,5.91267871856689,433.376708984375,2.43160009384155
InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,5.81999111175537,2.4909999370575,3.61535501480103,-0.0120891109108925,-0.00252518872730434,0.0,121.714302062988,-0.000196016044355929,13.1847629547119,0.502277791500092,0.0,343.841949462891,0.0,4.52412891387939,35.8978004455566,-2.12700009346008
InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,6.99576091766357,1.32000005245209,3.52813720703125,-0.122756130993366,-0.0293258633464575,0.0,112.932807922363,-0.117153704166412,56.7100219726562,0.332659155130386,0.0,310.934356689453,10.0,0.586755990982056,137.686721801758,-0.765999972820282
InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,4.1069188117981,1.72500002384186,2.35105729103088,-0.0442661456763744,-0.0192883852869272,1.0,66.3184432983398,-0.00233783689327538,18.2821178436279,0.64323902130127,1.0,237.378448486328,1.0,0.465533286333084,62.8550071716309,-0.682299971580505
InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,7.55161428451538,3.64800000190735,4.37522268295288,-0.0567022152245045,-0.0137330321595073,0.0,133.578918457031,0.00177895079832524,74.5911865234375,0.31835675239563,0.0,393.155548095703,14.0,0.0695904418826103,163.485153198242,-0.263799995183945
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%2Fs1,14.3217172622681,6.31599998474121,8.81054210662842,-0.0969144254922867,0.0143301393836737,2.0,274.963317871094,-0.00477427337318659,61.8756675720215,0.229145035147667,2.0,484.362060546875,3.0,3.8734176158905,106.612648010254,1.96809995174408
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,4.12959432601929,2.09899997711182,2.19801902770996,-0.0332078598439693,0.0113530382514,2.0,71.610725402832,-0.0365978591144085,69.6534118652344,0.476484477519989,1.0,375.851196289062,2.0,2.30493116378784,185.321762084961,1.51820003986359
InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,8.4300012588501,1.68299996852875,4.21500062942505,-0.00255934405140579,-0.19413349032402,0.0,45.7305297851562,-0.0915005579590797,128.434448242188,0.293390810489655,0.0,317.1513671875,8.0,4.22960376739502,307.752166748047,2.05660009384155
InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,7.20660161972046,4.36999988555908,4.59583711624146,-0.011964843608439,-0.0024591232649982,0.0,171.565795898438,-0.000189749858691357,44.2946853637695,0.310888767242432,0.0,464.607879638672,0.0,0.23843689262867,95.3377838134766,-0.488299995660782
InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,3.3998122215271,-0.755999982357025,1.60517168045044,-0.112928450107574,-0.0419638343155384,0.0,84.424919128418,0.0695609524846077,17.7789707183838,0.538345456123352,0.0,264.080871582031,0.0,0.606062233448029,55.6125640869141,-0.778500020503998
InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,5.57718801498413,2.98799991607666,2.95526051521301,-0.0206189267337322,-0.00640978431329131,0.0,33.1846542358398,-0.0324755646288395,62.4616966247559,0.321488827466965,0.0,309.267456054688,6.0,2.21592998504639,201.966613769531,1.48860001564026
InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,7.94131135940552,4.19799995422363,5.11535501480103,-0.0120891109108925,-0.00252518872730434,0.0,216.175765991211,-0.000196016044355929,28.0897445678711,0.404318630695343,0.0,471.141540527344,0.0,8.94608116149902,56.8351097106934,-2.9909999370575
InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,6.82246208190918,2.27999997138977,3.61535501480103,-0.0497996956110001,-0.0458194985985756,0.0,106.375564575195,0.0146049540489912,17.6142692565918,0.662963390350342,0.0,343.264984130859,0.0,2.38795208930969,50.0232124328613,1.54530000686646
InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,5.15046167373657,1.65299999713898,2.69879746437073,0.000441395677626133,-0.0158612821251154,0.0,66.4396896362305,-0.00695121427997947,63.4926071166992,0.43228867650032,0.0,323.468963623047,10.0,0.634412229061127,176.142684936523,-0.796500027179718
InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,4.46238088607788,-0.175999999046326,2.21007466316223,-0.205221518874168,-0.00877491198480129,1.0,81.366195678711,0.0888329669833183,41.2922515869141,0.372160762548447,2.0,225.91618347168,5.0,0.00527076004073024,117.901641845703,0.0725999996066093
InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,5.11207675933838,0.949999988079071,2.70962476730347,-0.0675194710493088,-0.00881995726376772,1.0,64.0328521728516,-0.131871625781059,53.9188270568848,0.328806936740875,1.0,189.364044189453,10.0,1.23876905441284,156.99592590332,-1.11300003528595
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,5.09385824203491,4.9539999961853,2.97134375572205,0.0,0.0,0.0,78.8765335083008,0.0,30.0959987640381,0.139904662966728,0.0,330.109893798828,6.0,0.0941876098513603,91.1696395874023,0.30689999461174
InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,5.30940103530884,4.70800018310547,2.82136726379395,0.0,0.0,0.0,89.5899505615234,0.0,31.2307929992676,0.141303911805153,0.0,347.5927734375,6.0,1.64865601062775,89.8488006591797,1.28400003910065
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%2C1-4H3,12.1161212921143,0.935000002384186,6.24940156936646,-0.420289307832718,-0.105541095137596,0.0,308.419250488281,0.201529026031494,39.436882019043,0.209955886006355,0.0,542.771789550781,9.0,0.77580863237381,66.8656005859375,-0.880800008773804
InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,6.44297456741333,0.85699999332428,3.25174403190613,-0.200056299567223,0.0930747538805008,0.0,76.0640716552734,-0.215236678719521,52.4356079101562,0.262844502925873,1.0,213.750915527344,11.0,0.827008366584778,146.276748657227,-0.90939998626709
InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,7.15088891983032,3.28299999237061,4.26478433609009,-0.0234891343861818,-0.0351925380527973,0.0,166.395111083984,-0.00172985868994147,32.9906768798828,0.473349720239639,0.0,411.639739990234,1.0,2.58502078056335,73.8829345703125,-1.60780000686646
InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,10.203085899353,4.52699995040894,5.62592029571533,-0.120926335453987,-0.0623124614357948,1.0,147.745910644531,-0.0420256331562996,152.381652832031,0.283772706985474,1.0,487.179016113281,15.0,1.30439245700836,278.150451660156,1.14209997653961
InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,6.07311105728149,1.46899998188019,3.10437345504761,-0.142051428556442,-0.0689377188682556,1.0,74.1245346069336,0.00371764600276947,42.6153259277344,0.314166814088821,1.0,238.815856933594,10.0,0.496320247650146,124.725776672363,-0.704500019550323
InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,8.56047821044922,1.442999958992,4.88962888717651,-0.0120915835723281,-0.0113337887451053,0.0,137.011825561523,0.00287771923467517,19.5843925476074,0.332225292921066,0.0,365.415863037109,0.0,0.00121103995479643,49.4902305603027,-0.0348000004887581
InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,7.05317211151123,0.947000026702881,3.58493375778198,-0.276787459850311,0.0146207818761468,0.0,131.960723876953,0.125734999775887,35.1124649047852,0.339600324630737,2.0,357.782409667969,5.0,1.65019714832306,85.9029235839844,1.28460001945496
InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,5.85071229934692,2.20000004768372,3.09202289581299,-0.0160047318786383,-0.00254117953591049,0.0,73.6120758056641,-0.00167059688828886,55.1558380126953,0.532572686672211,0.0,339.138793945312,7.0,0.0192932095378637,153.704879760742,0.138899996876717
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,3.54912781715393,0.535000026226044,1.79694473743439,-0.0846203714609146,0.0128357857465744,0.0,81.5087890625,0.00833440199494362,14.3582401275635,0.471505552530289,0.0,289.00732421875,0.0,0.00263168988749385,46.3731460571289,0.0513000003993511
InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,6.31315803527832,2.7739999294281,3.28457045555115,-0.0170359220355749,-0.0321604460477829,0.0,58.4516067504883,-0.0567133463919163,66.3652877807617,0.421857237815857,0.0,298.483367919922,8.0,2.01924109458923,187.847015380859,1.4210000038147
InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,8.3888578414917,4.23000001907349,4.86707878112793,-0.0843912214040756,-0.0158413015305996,0.0,198.419204711914,-0.0330576002597809,110.219253540039,0.30671900510788,0.0,509.651123046875,8.0,0.796377778053284,198.395782470703,-0.892400026321411
InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,4.92996120452881,1.16299998760223,3.13071346282959,0.0058974833227694,-0.0105061186477542,0.0,90.1013870239258,-0.00612894864752889,27.8149032592773,0.455906242132187,0.0,271.673645019531,3.0,1.03286564350128,81.0010528564453,-1.01629996299744
InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,2.47177743911743,0.577000021934509,1.03554916381836,0.0015789350727573,-0.0120510468259454,1.0,59.8476295471191,-0.00346018653362989,28.9420566558838,0.601848840713501,1.0,214.853393554688,3.0,0.0197683591395617,97.1288223266602,-0.140599995851517
InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,7.04849243164062,1.84599995613098,3.75046706199646,-0.0716133192181587,-0.044579342007637,0.0,,0.0684031695127487,,,0.0,,0.0,0.0519384108483791,,0.227899998426437
InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,6.51650762557983,3.11299991607666,3.63202738761902,-0.03105828166008,-0.0051124426536262,0.0,112.750968933105,0.00400028889998794,34.9158515930176,0.453236699104309,0.0,377.411987304688,7.0,0.329820483922958,90.8617630004883,0.574299991130829
InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,7.28445720672607,2.77500009536743,3.49578189849854,-0.00602218974381685,-0.00643761642277241,0.0,109.433532714844,-0.000122557787108235,13.3571262359619,0.487777382135391,0.0,335.600402832031,0.0,2.96390652656555,38.1180229187012,1.72160005569458
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%2Fs1,7.7232346534729,2.73399996757507,4.66384744644165,-0.0243192762136459,-0.0110853081569076,0.0,102.418914794922,-0.00206686905585229,16.0396137237549,0.528392553329468,0.0,303.632751464844,0.0,0.889626264572144,46.6026649475098,0.94319999217987
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,6.23205089569092,5.0310001373291,3.23803377151489,0.0,0.0,0.0,94.1108093261719,0.0,24.3545570373535,0.134284555912018,0.0,344.18798828125,6.0,3.70947599411011,70.7594680786133,1.92599999904633
InChI%3D1S%2FC3H6O2.Na%2Fc1-2-3%284%295%3B%2Fh2H2%2C1H3%2C%28H%2C4%2C5%29%3B%2Fq%3B%2B1%2Fp-1,,-0.30799999833107,,,,,,,,,,,3.0,,,
InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,4.73071002960205,1.02199995517731,2.40403032302856,-0.165354937314987,0.0505950078368187,0.0,77.1087951660156,-0.0157460998743773,21.9455986022949,0.46658119559288,1.0,246.66731262207,3.0,0.0938196927309036,69.7285385131836,-0.306300014257431
InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,6.10095357894897,1.59700000286102,2.9022045135498,-0.178885534405708,0.0834374949336052,0.0,110.277206420898,-0.0292562339454889,28.2497501373291,0.401249706745148,2.0,338.180694580078,5.0,1.24322497844696,75.900993347168,1.11500000953674
InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,5.2232346534729,1.79100000858307,2.95090413093567,-0.0441078767180443,-0.00416907155886292,0.0,109.357269287109,0.000961047306191176,44.8722496032715,0.500778317451477,0.0,323.244812011719,2.0,0.311922252178192,114.259971618652,-0.558499991893768
InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,4.73205089569092,0.972000002861023,2.39871740341187,-0.0086546540260315,-0.00449029682204127,0.0,94.3938446044922,-0.000348042667610571,20.434009552002,0.61592823266983,0.0,326.551483154297,0.0,0.0310112107545137,60.3017578125,-0.176100000739098