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

SMILES,fragC,khs.dsCH,TopoPSA,ATSc1,ATSm1,ATSc2,C2SP3,ATSp5,ATSc3,ATSm2,ATSc4
InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,404.070007324219,0.0,98.4199981689453,0.624876856803894,22.0068016052246,-0.330592721700668,4.0,967.086853027344,0.211008235812187,20.2656688690186,-0.146659672260284
InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,779.02001953125,0.0,20.3099994659424,0.191888898611069,15.1344566345215,-0.121978618204594,4.0,832.702331542969,0.0604772008955479,14.8306474685669,-0.0300540383905172
InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,88.0299987792969,0.0,33.1199989318848,0.187081158161163,16.8472099304199,-0.0982278883457184,3.0,75.506477355957,0.0126126389950514,10.6161994934082,0.0218612607568502
InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,351.010009765625,1.0,12.0299997329712,0.0652717351913452,10.3599882125854,-0.0385538749396801,6.0,289.747436523438,0.00263515952974558,10.3323707580566,0.00362430140376091
InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,200.009994506836,0.0,20.2299995422363,0.0754449218511581,8.77446937561035,-0.0237379856407642,5.0,75.1603927612305,-0.0129380654543638,8.33209228515625,-0.00100556667894125
InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,914.010009765625,0.0,20.2299995422363,0.0834003686904907,11.7744693756104,-0.0336307436227798,8.0,308.383331298828,-0.00744553282856941,10.3320922851562,-0.000603174732532352
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,179.050003051758,0.0,92.0699996948242,0.187772318720818,14.0433835983276,0.00578310946002603,6.0,293.870300292969,-0.0449167415499687,12.7713947296143,-0.0886714607477188
InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,271.019989013672,0.0,43.0900001525879,0.147710368037224,11.1344566345215,-0.0307433605194092,5.0,284.541778564453,-0.0294805485755205,10.4982776641846,8.49978096084669e-05
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%2C1-4H3,1027.08996582031,0.0,138.259994506836,0.866661727428436,41.552734375,-0.566419005393982,2.0,1433.15270996094,0.359758257865906,38.9669189453125,-0.214574784040451
InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,8.05000019073486,0.0,25.7800006866455,0.226065590977669,138.494247436523,-0.172798112034798,0.0,105.904350280762,0.0812896341085434,25.622766494751,-0.0416566878557205
InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,1140.01000976562,0.0,17.0699996948242,0.121041655540466,13.7744693756104,-0.0234891343861818,9.0,422.221496582031,-0.0351925380527973,12.3320922851562,-0.00172985868994147
InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,2104.07006835938,0.0,135.020004272461,0.323518097400665,34.9456062316895,-0.224597156047821,14.0,662.45751953125,0.0631789118051529,34.5579681396484,-0.000317534140776843
InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,176.009994506836,0.0,20.2299995422363,0.0834003686904907,5.77446889877319,-0.0336307398974895,2.0,18.4910640716553,-0.00744548672810197,4.33209180831909,-0.000602977932430804
InChI%3D1S%2FC20H34O%2Fc1-7-19%285%2C21%2914-11-16-15%282%299-10-17-18%283%2C4%2912-8-13-20%2816%2C17%296%2Fh7%2C16-17%2C21H%2C1-2%2C8-14H2%2C3-6H3%2Ft16-%2C17%3F%2C19%2B%2C20%2B%2Fm0%2Fs1,2716.01000976562,1.0,20.2299995422363,0.0759923309087753,21.7744693756104,-0.0219053737819195,7.0,2788.46508789062,-0.0146848103031516,22.3320922851562,0.00042645403300412
InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,535.02001953125,0.0,26.2999992370605,0.270854264497757,11.5489377975464,-0.165358111262321,4.0,217.366500854492,0.0505840219557285,9.99627590179443,-0.0157026406377554
InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,124.01000213623,1.0,17.0699996948242,0.132066667079926,5.77446889877319,-0.0442660227417946,2.0,16.088550567627,-0.0192874670028687,4.33209180831909,-0.0023360603954643
InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,157.039993286133,1.0,17.0699996948242,0.384888261556625,17.2806015014648,-0.206662490963936,4.0,327.374328613281,0.0408621728420258,14.077446937561,0.0276095736771822
InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,366.029998779297,0.0,9.22999954223633,0.330832868814468,18.7785568237305,-0.114605247974396,12.0,596.886108398438,-0.0264944415539503,17.8277549743652,-0.0290279928594828
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%29,689.070007324219,0.0,115.069999694824,0.50348836183548,27.36008644104,-0.267260909080505,5.0,453.390502929688,0.0627587363123894,26.501443862915,-0.0235917773097754
InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,444.0,0.0,0.0,0.0,12.0,0.0,8.0,738.217590332031,0.0,14.0,0.0
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,184.009994506836,0.0,13.1400003433228,0.163348972797394,9.77446937561035,-0.0787805616855621,6.0,157.593872070312,-0.00726826256141067,10.6641836166382,0.00396911660209298
InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,657.010009765625,0.0,26.0200004577637,0.0296331718564034,9.35998821258545,-0.0120891109108925,6.0,210.947860717773,-0.00252518872730434,8.16618537902832,-0.000196016044355929
InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,157.050003051758,1.0,83.120002746582,0.280311107635498,15.4578638076782,-0.0377081260085106,5.0,384.719879150391,0.0139756668359041,13.9373016357422,-0.0460823364555836
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,154.009994506836,0.0,26.0200004577637,0.0269772820174694,7.35998821258545,-0.00865923427045345,6.0,34.5240516662598,-0.00447217142209411,7.16618537902832,-0.000343292398611084
InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,282.0,2.0,0.0,0.00297404243610799,7.0,0.00018538095173426,3.0,0.0,-0.00139288359787315,8.0,-0.000279518630122766
InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,520.030029296875,0.0,24.3899993896484,0.149913445115089,21.4327297210693,-0.0812104940414429,6.0,502.116668701172,-0.00811877008527517,13.664740562439,0.0126525918021798
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%29,779.049987792969,0.0,52.5699996948242,0.38096958398819,59.5270042419434,-0.254723221063614,4.0,1074.53637695312,0.146929457783699,21.1477851867676,-0.106204174458981
InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,394.010009765625,0.0,20.2299995422363,0.0750824213027954,10.7744693756104,-0.0243325233459473,3.0,262.988006591797,-0.0111731989309192,10.3320922851562,-0.00199913000687957
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,233.009994506836,0.0,26.0200004577637,0.0269772820174694,8.35998821258545,-0.0086592398583889,5.0,85.6713714599609,-0.00447222637012601,8.16618537902832,-0.000343370105838403
InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,133.070007324219,0.0,111.870002746582,0.227711036801338,17.592321395874,0.0267421994358301,6.0,394.561065673828,-0.0448130033910275,15.8783264160156,-0.0838271901011467
InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,652.010009765625,0.0,20.2299995422363,0.0754449218511581,12.7744693756104,-0.0237379856407642,6.0,539.443115234375,-0.0129380654543638,12.3320922851562,-0.00100556970573962
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,19.0400009155273,0.0,0.0,0.20918470621109,36.8510131835938,-0.0697282329201698,0.0,0.0,-0.104592353105545,12.8069496154785,0.0697282329201698
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,106.040000915527,0.0,26.0200004577637,0.173531606793404,33.4982490539551,-0.0163367930799723,6.0,324.748901367188,-0.0884149819612503,16.0213966369629,-0.00515924394130707
InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,328.019989013672,1.0,34.1399993896484,0.242767244577408,14.5489377975464,-0.0599709786474705,4.0,759.052734375,-0.00867341179400682,14.6641836166382,-0.0266432091593742
InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,124.059997558594,0.0,91.6399993896484,0.131192788481712,15.8178520202637,0.017369456589222,6.0,282.708404541016,-0.0254394002258778,14.5462341308594,7.89133046055213e-05
InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,660.070007324219,0.0,82.1399993896484,0.890281796455383,21.0068016052246,-0.734475255012512,0.0,803.0888671875,0.798027396202087,18.4873828887939,-1.23931050300598
InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,652.02001953125,0.0,17.0699996948242,0.156807482242584,56.0325584411621,-0.028880937024951,3.0,387.035797119141,-0.0642595514655113,18.9847679138184,0.0177376549690962
InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,512.039978027344,0.0,40.4599990844727,0.231458872556686,33.9744453430176,-0.0681570693850517,11.0,1218.66540527344,-0.00966802425682545,22.5676593780518,0.00286167883314192
InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,751.010009765625,0.0,20.2299995422363,0.0834003686904907,10.7744693756104,-0.0336307436227798,7.0,251.611511230469,-0.00744553282856941,9.33209228515625,-0.000603174732532352
InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,328.019989013672,1.0,26.2999992370605,0.272491365671158,10.5489377975464,-0.18455383181572,0.0,179.935165405273,0.077339380979538,8.99627590179443,-0.0248608682304621
InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,674.010009765625,0.0,17.0699996948242,0.118140250444412,11.7744693756104,-0.0253007356077433,3.0,112.637977600098,-0.0258152820169926,12.3320922851562,-0.00740462262183428
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,146.039993286133,1.0,62.8899993896484,0.196337163448334,13.6833953857422,-0.0373060740530491,5.0,244.188049316406,-0.0308825224637985,12.6052093505859,0.0028514452278614
InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,166.029998779297,0.0,44.0800018310547,0.120949521660805,54.3925476074219,-0.0525766164064407,5.0,346.881408691406,0.00954244844615459,16.1509532928467,0.00168076355475932
InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,176.020004272461,0.0,52.0400009155273,0.0633089244365692,5.71997594833374,-0.0145403733476996,1.0,0.0,-0.031295120716095,4.33237028121948,0.01418103184551
InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,366.029998779297,0.0,29.9599990844727,0.212598398327827,59.3925476074219,-0.062133327126503,7.0,922.181335449219,-0.0262053851038218,22.317138671875,-0.0441471897065639
InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,113.019996643066,0.0,20.2299995422363,0.126828342676163,16.4872226715088,-0.0265416540205479,6.0,74.1790618896484,-0.0606669150292873,10.2838296890259,0.0247080679982901
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%2C1-2H3,1384.0400390625,0.0,52.5999984741211,0.536539912223816,23.0978755950928,-0.324921071529388,8.0,1276.85510253906,0.174015462398529,21.9925518035889,-0.0762209370732307
InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,4.03999996185303,0.0,38.3800010681152,0.00289858062751591,7.74374914169312,-0.00120552268344909,0.0,0.0,-0.000243767673964612,2.71997618675232,0.0
InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,566.010009765625,0.0,3.24000000953674,0.0899687558412552,11.3599882125854,-0.0506680272519588,6.0,477.829650878906,-0.00511300191283226,11.498556137085,0.00875420309603214
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%2C1-2H3,985.039978027344,2.0,52.5999984741211,0.547123789787292,19.0978755950928,-0.360617637634277,4.0,552.829406738281,0.186753869056702,16.9925518035889,-0.0341979824006557
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InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,1582.01000976562,0.0,26.0200004577637,0.0296331718564034,14.3599882125854,-0.0120891109108925,11.0,498.20947265625,-0.00252518872730434,13.1661853790283,-0.000196016044355929
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InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,639.02001953125,0.0,50.5999984741211,0.0553007423877716,22.2555065155029,-0.0291747413575649,2.0,423.092407226562,-0.0144477123394608,15.6791410446167,0.0287320986390114
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InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,51.0200004577637,0.0,28.2399997711182,0.0575945116579533,55.3858451843262,-0.0193895921111107,2.0,0.0,-0.0199024472385645,14.9922456741333,0.0104947844520211
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,783.010009765625,0.0,12.8900003433228,0.0604903548955917,18.3599872589111,-0.0270533934235573,15.0,1417.9599609375,-0.00781500805169344,20.3323707580566,0.00321235531009734
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InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,282.010009765625,0.0,17.0699996948242,0.121041655540466,7.77446889877319,-0.0234891343861818,3.0,89.5338745117188,-0.035192534327507,6.33209180831909,-0.00172984669916332
InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,439.010009765625,0.0,3.24000000953674,0.0936712920665741,10.3599882125854,-0.0624483674764633,5.0,291.777465820312,0.0101055996492505,10.498556137085,0.00502005685120821
InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,11.0600004196167,0.0,12.8900003433228,0.316706389188766,49.923755645752,-0.0825137495994568,3.0,552.756958007812,-0.0896635428071022,21.0910568237305,-0.0321434438228607
InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,868.010009765625,0.0,26.0200004577637,0.0268562994897366,13.3599882125854,-0.00886915065348148,4.0,890.813903808594,-0.00387806561775506,13.1661853790283,-0.00065040320623666
InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,115.040000915527,0.0,0.0,0.176104232668877,41.8510131835938,-0.0532740764319897,5.0,671.68310546875,0.0304138585925102,18.8069496154785,-0.159005910158157
InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,289.040008544922,0.0,47.9099998474121,0.173901379108429,17.7927169799805,-0.139572754502296,2.0,241.670928955078,0.125052362680435,11.7826633453369,-0.0976873189210892
InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,251.029998779297,0.0,56.9099998474121,0.249546319246292,12.4944448471069,-0.0809170082211494,2.0,387.025573730469,-0.00469178892672062,11.8306474685669,-0.118819609284401
InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,153.020004272461,0.0,0.0,0.0880994349718094,24.4255065917969,-0.0181169770658016,5.0,200.168319702148,-0.0434113033115864,12.9034748077393,0.0181275177747011
InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,79.0400009155273,0.0,20.2299995422363,0.17809209227562,140.548736572266,-0.0216550268232822,6.0,494.115631103516,-0.0686763674020767,27.2901191711426,-0.0229221675544977
InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,29.0300006866455,0.0,0.0,0.121291056275368,28.1382598876953,-0.0756512582302094,0.0,0.0,0.0150057300925255,9.85521221160889,0.0
InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,140.020004272461,0.0,12.8900003433228,0.101571850478649,16.0727424621582,-0.066977858543396,4.0,117.431221008301,0.0229573436081409,10.2841081619263,-0.00236334535293281
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,5.03999996185303,0.0,0.0,0.134521722793579,36.8510131835938,-0.0448405742645264,0.0,0.0,-0.0672608613967896,12.8069496154785,0.0448405742645264
InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,358.010009765625,0.0,20.2299995422363,0.070335641503334,7.77446889877319,-0.0165177080780268,2.0,29.1795787811279,-0.0177779365330935,6.33209180831909,-0.000879490573424846
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,271.0,0.0,0.0,0.0,10.0,0.0,8.0,303.666290283203,0.0,11.0,0.0
InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,205.009994506836,0.0,12.0299997329712,0.0641189962625504,5.35998821258545,-0.035101056098938,0.0,23.8931541442871,-0.000969520420767367,4.33237028121948,0.00359972799196839
InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,86.0400009155273,0.0,44.0200004577637,0.278682798147202,27.559965133667,-0.0307767856866121,5.0,406.621185302734,-0.0865592509508133,15.4017524719238,0.0183054059743881
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,140.009994506836,1.0,17.0699996948242,0.130902960896492,8.77446937561035,-0.0452884621918201,5.0,87.0330123901367,-0.0154840322211385,8.33209228515625,-0.00440489780157804
InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,124.029998779297,0.0,26.0200004577637,0.116955436766148,24.7854957580566,-0.0211897194385529,6.0,192.442184448242,-0.0346855260431767,13.0696601867676,-0.00918141379952431
InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,61.0099983215332,1.0,23.7900009155273,0.10608883947134,5.35998821258545,-0.0167555343359709,1.0,16.8470191955566,-0.0390853472054005,4.16618537902832,0.00180173292756081
InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,195.009994506836,1.0,17.0699996948242,0.130912289023399,6.77446889877319,-0.0452584512531757,1.0,18.7549419403076,-0.0154173374176025,5.33209180831909,-0.00464056432247162
InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,374.040008544922,0.0,52.5999984741211,0.566212594509125,14.0978765487671,-0.290453940629959,1.0,275.556518554688,0.0839902088046074,11.9925518035889,-0.320293962955475
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,282.010009765625,2.0,20.2299995422363,0.0898816660046577,7.77446889877319,-0.0312512777745724,2.0,96.9955673217773,-0.0216246005147696,6.33209180831909,0.00188035704195499
InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,217.009994506836,0.0,17.0699996948242,0.120088458061218,9.77446937561035,-0.0241301916539669,5.0,181.392028808594,-0.032451655715704,9.33209228515625,-0.00325007876381278
InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,64.0599975585938,0.0,26.0200004577637,0.566449224948883,19.8702087402344,-0.00503523182123899,6.0,268.025238037109,-0.277685284614563,15.0751104354858,-0.138074457645416
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,127.01000213623,0.0,20.2299995422363,0.0754449218511581,7.77446889877319,-0.023737970739603,6.0,28.9534301757812,-0.0129378978163004,7.33209180831909,-0.00100534723605961
InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,331.019989013672,1.0,26.2999992370605,0.294651538133621,12.5489377975464,-0.12394306063652,5.0,312.119781494141,-0.0249644182622433,11.9962759017944,0.0196694675832987
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,146.039993286133,0.0,44.0800018310547,0.180708363652229,27.559965133667,-0.0550653375685215,5.0,465.261535644531,0.0128718540072441,15.4017524719238,-0.0866542011499405
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%29,817.070007324219,0.0,99.1100006103516,0.426204115152359,26.9456043243408,-0.297101676464081,5.0,605.080078125,0.0765573084354401,28.0565242767334,-0.0230585914105177
InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,135.039993286133,0.0,66.0500030517578,0.141451075673103,12.6833953857422,-0.0131359752267599,6.0,167.102127075195,-0.0162784922868013,11.6052093505859,-0.00189536728430539
InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,1543.0400390625,0.0,52.5999984741211,0.536570012569427,21.0978755950928,-0.333994030952454,8.0,661.895568847656,0.121945731341839,18.9925518035889,-0.032109722495079
InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,310.010009765625,1.0,20.2299995422363,0.0771749913692474,10.7744693756104,-0.023088525980711,6.0,300.1474609375,-0.00986007321625948,10.3320922851562,-0.0107394913211465
InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,135.029998779297,1.0,37.2999992370605,0.241023153066635,54.8070297241211,-0.0585552975535393,5.0,294.087585449219,-0.000503496499732137,16.3168601989746,-0.0858933553099632
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,282.010009765625,2.0,20.2299995422363,0.0898816660046577,7.77446889877319,-0.0312512777745724,2.0,96.9955673217773,-0.0216246005147696,6.33209180831909,0.00188035704195499
InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,13.0200004577637,0.0,23.7900009155273,0.172033786773682,12.0727415084839,-0.0367455296218395,0.0,0.0,-0.0858949795365334,5.11792278289795,0.0366236157715321
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%29,690.039978027344,0.0,51.0499992370605,0.46699532866478,17.6833953857422,-0.338857740163803,7.0,807.041687011719,0.122897125780582,16.9928302764893,0.0457232184708118
InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,234.009994506836,0.0,3.24000000953674,0.137965649366379,10.3599882125854,-0.134289294481277,0.0,309.803619384766,0.106705017387867,9.49855613708496,-0.0455887913703918
InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,214.009994506836,0.0,20.2299995422363,0.0844352319836617,7.77446889877319,-0.0301410686224699,1.0,24.9295864105225,-0.0126671520993114,6.33209180831909,0.000635935924947262
InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,146.050003051758,0.0,71.8399963378906,0.141901046037674,20.98166847229,0.00104137428570539,6.0,300.232696533203,-0.0309521444141865,14.3910398483276,-0.0143632087856531
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-1,850.059997558594,1.0,85.0800018310547,0.486093074083328,23.7071685791016,-0.320739209651947,3.0,1564.65380859375,0.322858929634094,18.6610164642334,-0.462005227804184
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,124.040000915527,0.0,23.7900009155273,0.354223430156708,16.8661212921143,-0.162616342306137,4.0,372.110565185547,0.0683749690651894,13.9115409851074,-0.0366721227765083
InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,106.050003051758,0.0,78.9400024414062,0.2427788823843,13.0433835983276,-0.0477595590054989,3.0,187.234619140625,-0.119515009224415,11.9375801086426,0.0470188111066818
InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,352.029998779297,1.0,35.5299987792969,0.480889290571213,14.3234071731567,-0.218632832169533,5.0,447.932495117188,-0.0136397518217564,13.6604595184326,-0.13214997947216
InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,154.009994506836,0.0,12.8900003433228,0.0623466782271862,7.35998821258545,-0.0310206096619368,4.0,34.9419860839844,-0.00450927764177322,7.33237028121948,0.00400195550173521
InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,124.019996643066,1.0,17.0699996948242,0.223455205559731,11.2765130996704,-0.0562931932508945,5.0,129.838806152344,-0.016710078343749,9.91387748718262,-0.0964006707072258
InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,115.040000915527,1.0,37.2999992370605,0.278782159090042,99.0651168823242,-0.0536927655339241,5.0,544.37060546875,-0.0254748445004225,22.9695358276367,-0.0775474831461906
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-1,1086.02001953125,0.0,0.0,0.111471682786942,23.0727424621582,-0.0701149702072144,5.0,915.294860839844,0.000750403909478337,14.664740562439,0.0113037824630737
InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,473.010009765625,0.0,20.2299995422363,0.0834003686904907,8.77446937561035,-0.0336307436227798,5.0,142.963150024414,-0.00744553282856941,7.33209180831909,-0.000603174732532352
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,61.0099983215332,0.0,13.1400003433228,0.168022021651268,5.77446889877319,-0.0895852074027061,2.0,0.0,0.00557419145479798,5.66418409347534,0.0
InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,199.050003051758,0.0,20.2299995422363,0.504469215869904,16.7826461791992,-0.111231498420238,1.0,101.58854675293,-0.275249153375626,11.6592321395874,0.0797630771994591
InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,91.0199966430664,1.0,0.0,0.0995632782578468,21.4255065917969,-0.0247477497905493,1.0,31.3406753540039,-0.0502453856170177,8.90347480773926,0.0247305855154991
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,5.03000020980835,1.0,0.0,0.0976628810167313,28.1382598876953,-0.0319355763494968,0.0,0.0,-0.0436616763472557,9.85521221160889,0.0267658121883869
InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,195.009994506836,0.0,17.0699996948242,0.121041670441628,6.77446889877319,-0.0234890133142471,2.0,45.535831451416,-0.0351916886866093,5.33209180831909,-0.00172868056688458
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InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,305.010009765625,0.0,20.2299995422363,0.0841188654303551,8.77446937561035,-0.0306092798709869,0.0,57.6082992553711,-0.0112728346139193,7.33209180831909,-8.96886267582886e-05
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InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,88.0299987792969,0.0,33.1199989318848,0.182701244950294,52.3925476074219,-0.073107123374939,3.0,81.7845764160156,-0.0586676821112633,14.3171377182007,0.0627846419811249
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InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,469.049987792969,0.0,72.7099990844727,0.38701993227005,21.3966674804688,-0.213902652263641,1.0,862.436950683594,0.154560446739197,16.3310813903809,-0.3128522336483
InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,154.009994506836,0.0,12.8900003433228,0.063943512737751,7.35998821258545,-0.0353187918663025,2.0,34.5189247131348,0.000924002146348357,7.33237028121948,0.00229194154962897
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,124.029998779297,0.0,45.8199996948242,0.065277062356472,10.9089260101318,0.00701689021661878,6.0,126.101943969727,-0.0229502823203802,10.2731170654297,-0.0154836475849152
InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,52.0200004577637,0.0,20.2299995422363,0.144259199500084,12.4872226715088,-0.0369667001068592,0.0,0.0,-0.0696160346269608,5.28382921218872,0.034453134983778
InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,91.0299987792969,0.0,20.2299995422363,0.159825444221497,93.2906494140625,-0.0318429954349995,1.0,33.2800483703613,-0.0662257596850395,16.6374435424805,-0.0101871890947223
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InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,731.02001953125,1.0,20.3099994659424,0.214923158288002,12.1344566345215,-0.170691668987274,4.0,376.435211181641,0.102688163518906,10.8306474685669,-0.0304331202059984
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InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,428.010009765625,0.0,0.0,0.0292395427823067,51.2580909729004,-0.011964843608439,5.0,194.621551513672,-0.0024591232649982,12.6526756286621,-0.000189749858691357
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InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,268.0,0.0,0.0,0.0,8.0,0.0,4.0,89.550033569336,0.0,8.0,0.0
InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,1422.05004882812,0.0,48.9500007629395,0.773651838302612,22.4578647613525,-0.420289307832718,6.0,1240.61547851562,-0.105541095137596,21.989107131958,0.201529026031494
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InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,639.010009765625,0.0,17.0699996948242,0.121041655540466,10.7744693756104,-0.0234891343861818,6.0,249.67350769043,-0.0351925380527973,9.33209228515625,-0.00172985868994147
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InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,466.029998779297,0.0,35.5299987792969,0.452416032552719,13.3234071731567,-0.276787459850311,0.0,251.399200439453,0.0146207818761468,11.6604595184326,0.125734999775887
InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,1024.02001953125,0.0,52.0400009155273,0.0502910949289799,12.7199764251709,-0.0120915835723281,4.0,555.290466308594,-0.0113337887451053,12.3323707580566,0.00287771923467517
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,91.0199966430664,0.0,25.7800006866455,0.126900359988213,6.71997594833374,-0.0846203714609146,0.0,0.0,0.0128357857465744,6.66474103927612,0.00833440199494362
InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,166.020004272461,0.0,23.7900009155273,0.142872869968414,18.0727424621582,-0.0170359220355749,4.0,303.427215576172,-0.0321604460477829,12.1179227828979,-0.0567133463919163
InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,631.02001953125,0.0,35.25,0.192089289426804,16.1344566345215,-0.0843912214040756,11.0,662.014221191406,-0.0158413015305996,16.8303699493408,-0.0330576002597809
InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,439.010009765625,0.0,12.0299997329712,0.0623462572693825,10.3599882125854,-0.03105828166008,5.0,322.82080078125,-0.0051124426536262,10.3323707580566,0.00400028889998794
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,369.0,0.0,0.0,0.0,9.0,0.0,3.0,182.159240722656,0.0,9.0,0.0
InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,657.010009765625,0.0,26.0200004577637,0.0251940470188856,9.35998821258545,-0.00602218974381685,1.0,373.756896972656,-0.00643761642277241,8.16618537902832,-0.000122557787108235
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%2Fs1,790.010009765625,0.0,20.2299995422363,0.0751043036580086,11.7744693756104,-0.0243192762136459,4.0,123.357772827148,-0.0110853081569076,12.3320922851562,-0.00206686905585229
InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,369.029998779297,0.0,3.24000000953674,0.141942262649536,24.7854957580566,-0.0716133192181587,2.0,174.441711425781,-0.044579342007637,10.4502935409546,0.0684031695127487
InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,52.0200004577637,1.0,32.5900001525879,0.0278645977377892,5.13445711135864,0.0015789350727573,0.0,0.0,-0.0120510468259454,3.719651222229,-0.00346018653362989
InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,305.019989013672,0.0,32.5900001525879,0.0232657622545958,9.13445663452148,0.0058974833227694,5.0,92.2054672241211,-0.0105061186477542,8.719651222229,-0.00612894864752889
InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,214.020004272461,0.0,26.2999992370605,0.270854920148849,8.54893779754639,-0.165354937314987,1.0,76.2125625610352,0.0505950078368187,6.99627590179443,-0.0157460998743773
InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,328.019989013672,0.0,26.2999992370605,0.263841599225998,10.5489377975464,-0.178885534405708,1.0,209.351364135742,0.0834374949336052,8.99627590179443,-0.0292562339454889
InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,305.010009765625,0.0,20.2299995422363,0.094791166484356,8.77446937561035,-0.0441078767180443,4.0,133.453216552734,-0.00416907155886292,7.33209180831909,0.000961047306191176
InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,294.010009765625,0.0,26.0200004577637,0.0269859880208969,6.35998821258545,-0.0086546540260315,1.0,0.0,-0.00449029682204127,5.16618537902832,-0.000348042667610571