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

SMILES,DPSA-1,RNCG,MolecularWeight,WNSA-1,BCUTw-1h,MolarRefractivity,nHBAcc,khs.dsCH,LogP,Wlambda3.unity,WT.unity,BCUTc-1l,PNSA-1,ATSc1,ALogp2,ATSc2,nAtomP,XLogP,KierShape3,ATSc3,MDEC-23,VP-0,khs.aasC,Wnu1.unity,ATSc4
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InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,41.8965072631836,0.123182572424412,120.109996795654,59.1396179199219,12.1501121520996,43.948,0.0,0.0,2.8398,4.5118088722229,6.84003973007202,-0.18704180419445,161.803314208984,0.0,3.7939248085022,0.0,10.0,3.22399997711182,1.38271604938272,0.0,8.59655952453613,5.61880207061768,0.0,2.32200081384804e-09,0.0
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InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,245.894943237305,0.278719544410706,175.991996765137,38.7878303527832,78.9185180664062,47.17,0.0,0.0,3.7418,10.1167287826538,11.4089412689209,-0.196196123957634,90.7528533935547,0.0292395427823067,0.602641701698303,-0.011964843608439,0.0,4.93900012969971,8.0,-0.0024591232649982,0.0,7.91370868682861,0.0,0.0421954095363617,-0.000189749858691357
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InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,146.575653076172,0.607515275478363,86.072998046875,28.2686939239502,14.0142469406128,28.974,1.0,0.0,1.39,3.4236261844635,4.99835348129272,-0.326800286769867,87.7631759643555,0.0790878608822823,0.0272250007838011,-0.045289009809494,6.0,0.140000000596046,1.5,0.00784213375300169,2.55577230453491,4.25661468505859,1.0,0.0224294420331717,-0.00532555440440774
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InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,147.099349975586,0.475564211606979,127.947998046875,39.9461441040039,78.9185180664062,28.702,0.0,0.0,2.1814,3.11991429328918,4.32122135162354,-0.196192249655724,109.257553100586,0.0292395427823067,0.141150489449501,-0.0119648426771164,0.0,2.66300010681152,4.0,-0.00245911232195795,0.0,5.08528137207031,0.0,0.103856801986694,-0.000189699014299549
InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,292.406921386719,0.339177906513214,140.096996307373,35.5442924499512,15.9959192276001,45.298,2.0,1.0,2.2959,12.4796695709229,14.064769744873,-0.312303423881531,78.9377670288086,0.272670775651932,0.335704356431961,-0.184270486235619,5.0,3.02099990844727,7.90123456790123,0.0762014463543892,2.00414514541626,7.13648748397827,0.0,0.0291178934276104,-0.0233154874294996
InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,290.562805175781,0.332225292921066,148.123996734619,18.7655353546143,14.0040845870972,54.4862,2.0,0.0,0.1977,5.52574396133423,8.32565498352051,-0.326083183288574,48.4354705810547,0.0502910949289799,0.00121103995479643,-0.0120915835723281,0.0,1.442999958992,2.77777777777778,-0.0113337887451053,2.82842707633972,8.56047821044922,0.0,0.143875032663345,0.00287771923467517
InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,41.3953666687012,0.332711577415466,198.126994132996,112.985336303711,18.9994068145752,52.874,0.0,0.0,3.7571,8.33176898956299,10.5930585861206,-0.309935867786407,227.558212280273,0.244632333517075,2.4922935962677,-0.0863670408725739,13.0,1.97300004959106,3.5,-0.0182252880185843,12.3619976043701,7.7829794883728,4.0,0.0757182389497757,-0.019428139552474
InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,203.831756591797,0.64323902130127,76.0539979934692,29.2268714904785,16.0059242248535,25.589,1.0,1.0,1.3755,4.03101253509521,5.22858619689941,-0.389461129903793,80.2295074462891,0.132066652178764,0.465533286333084,-0.0442661456763744,1.0,1.72500002384186,5.33333333333333,-0.0192883852869272,0.0,4.1069188117981,0.0,0.0833263471722603,-0.00233783689327538
InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,98.7098236083984,0.34218618273735,172.098996162415,59.2276840209961,16.0169334411621,50.8454,1.0,0.0,2.0989,7.98570966720581,10.264087677002,-0.370866566896439,149.169662475586,0.22432616353035,0.357484400272369,-0.058200765401125,11.0,2.49000000953674,3.0,-0.0277833975851536,6.39105892181396,7.18846654891968,3.0,0.0140280239284039,-0.072716124355793
InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,241.995147705078,0.287759810686111,160.22200012207,64.9969177246094,31.973424911499,55.232,0.0,0.0,3.2728,13.4673862457275,15.0693387985229,-0.22370083630085,129.655258178711,0.0553007423877716,0.0660490021109581,-0.0339591838419437,0.0,3.71399998664856,9.14285714285714,0.00485041877254844,0.0,8.69213008880615,0.0,0.036044355481863,0.0015949261141941
InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,47.5525207519531,0.578054189682007,115.93699836731,58.561164855957,78.9185180664062,24.085,0.0,0.0,1.7913,2.02717113494873,3.16549682617188,-0.196245178580284,159.640029907227,0.0292397048324347,0.440497696399689,-0.0119639169424772,0.0,2.09400010108948,4.0,-0.00245509226806462,0.0,4.37817478179932,0.0,0.13570274412632,-0.00020084239076823
InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,241.743225097656,0.16666667163372,72.0659980773926,9.84742736816406,12.1000823974609,27.702,0.0,0.0,2.3406,1.79048943519592,4.15405702590942,-0.152797445654869,32.1719703674316,0.0,2.98598408699036,0.0,0.0,3.41400003433228,1.33333333333333,0.0,0.0,4.24264049530029,0.0,0.161033242940903,0.0
InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,119.940933227539,0.836042761802673,50.0399990081787,38.094841003418,14.0499544143677,15.904,1.0,0.0,0.91998,1.65936064720154,2.69310283660889,-0.436813324689865,111.246971130371,0.0985156670212746,0.0145926401019096,-0.0160895828157663,1.0,0.284000009298325,4.0,-0.0282708369195461,0.0,2.65432047843933,0.0,0.129650875926018,-0.00489741191267967
InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,-21.5868396759033,0.46602588891983,125.513997077942,57.1922721862793,34.9693794250488,30.9118,1.0,0.0,1.4406,2.93688654899597,4.59450578689575,-0.357007056474686,174.586715698242,0.174045920372009,0.527802228927612,-0.0772964432835579,7.0,0.824000000953674,1.48760330578512,-0.0458218418061733,2.94168281555176,4.76037120819092,2.0,3.10620862364885e-09,0.0573931410908699
InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,216.636703491211,0.296509265899658,174.13799571991,63.3928298950195,15.9949178695679,58.4305,2.0,0.0,2.477,7.6189489364624,11.1827583312988,-0.274719625711441,131.931213378906,0.196656435728073,2.97493505477905,-0.136885419487953,9.0,2.15199995040894,3.27272727272727,0.0705021992325783,8.1523790359497,9.07907676696777,2.0,0.0924795866012573,-0.0294865146279335
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,229.634002685547,0.77616161108017,76.0539979934692,8.00376510620117,15.9949159622192,26.762,1.0,0.0,1.4313,2.23458290100098,4.54572582244873,-0.378271877765656,28.017599105835,0.168171614408493,0.963931262493134,-0.0867317318916321,0.0,1.32000005245209,5.33333333333333,-0.0128095149993896,0.0,4.90824842453003,0.0,0.235135793685913,0.0154554387554526
InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,96.8548889160156,0.348272353410721,188.144995689392,85.9156112670898,15.9949188232422,58.7248,2.0,0.0,3.8076,13.3754463195801,15.4024648666382,-0.360438227653503,184.458526611328,0.122532144188881,1.82276999950409,-0.0151886167004704,15.0,2.50799989700317,3.8109640831758,-0.0406317636370659,9.12838077545166,8.03779315948486,3.0,0.000888060894794762,-0.00580787239596248
InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,-23.8192291259766,0.359045296907425,118.949996948242,48.9646186828613,34.9701538085938,30.58,0.0,0.0,2.0202,1.79044222831726,3.93527722358704,-0.211416080594063,162.536315917969,0.0975742936134338,4.09536170959473,-0.048042967915535,2.0,1.47800004482269,3.0,0.0221733059734106,2.0,4.88910722732544,0.0,0.129453256726265,-0.0470553115010262
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%2C1-4H3,378.882202148438,0.166259571909904,311.21199798584,76.5931091308594,31.9730739593506,77.791,6.0,0.0,2.7724,11.3509302139282,17.8810977935791,-0.355016529560089,122.692733764648,0.866661727428436,3.85768890380859,-0.566419005393982,4.0,2.00699996948242,7.3728,0.359758257865906,3.79021191596985,13.9392910003662,0.0,0.0659383535385132,-0.214574784040451
InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,297.276062011719,0.106487363576889,120.109996795654,3.9360523223877,12.1001720428467,41.662,0.0,0.0,2.8326,1.74762380123138,5.24281787872314,-0.143577560782433,12.2335252761841,0.0,0.722500026226044,0.0,0.0,4.76599979400635,0.777777777777778,0.0,13.856406211853,6.55204153060913,0.0,0.333327800035477,0.0
InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,167.390731811523,0.370631188154221,124.101997375488,48.6574440002441,14.0499849319458,38.928,2.0,0.0,2.37416,5.40285921096802,7.41296100616455,-0.436738908290863,119.645202636719,0.196927860379219,1.02616894245148,-0.032428715378046,2.0,1.36600005626678,9.14285714285714,-0.0564901493489742,0.0,6.1370677947998,0.0,0.126800000667572,-0.00824443250894547
InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,-55.1141548156738,0.451696962118149,182.992995262146,103.404762268066,34.9701538085938,46.4665,1.0,0.0,3.196,4.77367258071899,6.88205337524414,-0.293960005044937,241.577194213867,0.177293866872787,2.86049580574036,-0.0383771881461143,8.0,1.76499998569489,2.21453287197232,-0.0222157519310713,6.83080291748047,7.40808582305908,3.0,0.059146910905838,-0.0529356710612774
InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,96.5781478881836,0.633243381977081,88.0649976730347,165.985900878906,16.0059242248535,30.206,1.0,0.0,1.7656,21.3908653259277,26.3482475280762,-0.385159432888031,264.950439453125,0.121041655540466,0.553238451480865,-0.0234891343861818,1.0,1.57599997520447,6.0,-0.035192534327507,1.65096366405487,5.02956867218018,0.0,0.0327118970453739,-0.00172984669916332
InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,105.598617553711,0.323671162128448,158.138996124268,75.5202407836914,14.003080368042,56.1667,1.0,0.0,3.4302,8.08699131011963,10.4574794769287,-0.258825659751892,169.705078125,0.0349450334906578,2.2284517288208,-0.0157572962343693,13.0,1.89400005340576,3.0,-0.00495727034285665,8.07939052581787,7.27350282669067,2.0,0.0550714135169983,0.00224458891898394
InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,209.209167480469,0.535416007041931,124.097996711731,34.6677856445312,15.9949169158936,42.3178,0.0,0.0,2.3174,4.02115106582642,7.88849020004272,-0.359882533550262,89.3642959594727,0.0554654262959957,4.75022029876709,-0.0229606665670872,7.0,1.70000004768372,1.75,0.00449051754549146,5.11154460906982,6.6019139289856,4.0,0.0271290224045515,-0.0141614200547338
InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,310.204467773438,0.313799649477005,255.261001586914,45.5755271911621,31.9740753173828,73.22,2.0,0.0,4.4208,9.69216060638428,13.6399726867676,-0.322622269392014,92.1602249145508,0.323851048946381,9.18393039703369,-0.247291162610054,4.0,4.16699981689453,7.04,0.179173097014427,0.0,12.3679056167603,0.0,0.0478857606649399,-0.112907931208611
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%2Fs1,240.331619262695,0.430741906166077,160.130995750427,38.8472328186035,15.9949178695679,53.6578,1.0,0.0,2.7051,6.45881986618042,9.04520225524902,-0.391886323690414,91.6852493286133,0.0787063166499138,0.0472627617418766,-0.021764824166894,6.0,2.51300001144409,2.26843100189036,-0.0196638964116573,11.3998241424561,7.81709241867065,1.0,0.136001110076904,0.00064987363293767
InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,94.9723739624023,0.301102817058563,122.105997085571,49.2932548522949,14.0030784606934,44.1967,1.0,0.0,-1.2291,2.35636472702026,6.40154218673706,-0.414708852767944,135.034622192383,0.137965649366379,5.48824310302734,-0.134289294481277,2.0,0.866999983787537,5.53086419753086,0.106705017387867,0.0,5.80058479309082,0.0,0.315891414880753,-0.0455887913703918
InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,161.81413269043,0.51308262348175,78.0499982833862,27.669153213501,15.9979429244995,26.5532,2.0,0.0,-1.438,3.50402116775513,5.03438329696655,-0.419851034879684,83.92919921875,0.158862069249153,0.25482302904129,-0.0632346495985985,0.0,-0.462000012397766,5.33333333333333,-0.0640473663806915,0.0,4.0685338973999,0.0,0.140021905303001,0.0677055940032005
InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,192.55908203125,0.217903792858124,72.0659980773926,18.3759288787842,12.1100749969482,29.628,0.0,4.0,2.1386,6.27623462677002,7.36723661422729,-0.178678497672081,59.1234664916992,0.00322314188815653,3.29277324676514,-0.0013001092011109,4.0,3.00399994850159,5.33333333333333,-4.49999570264481e-05,0.0,4.30940103530884,0.0,0.0352400131523609,0.00037234285264276
InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,234.657928466797,0.182692155241966,160.22200012207,34.5773582458496,31.973072052002,54.688,0.0,0.0,3.9648,7.02763795852661,9.72897052764893,-0.131098002195358,85.3153839111328,0.0196872893720865,10.5521020889282,0.00226076738908887,0.0,3.66599988937378,9.14285714285714,-0.0132690677419305,0.0,9.11999607086182,0.0,0.128792196512222,-0.00348744099028409
InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,-40.1805839538574,0.283772706985474,259.046993255615,153.462997436523,34.970157623291,68.3655,1.0,1.0,4.5982,8.34005832672119,11.5657291412354,-0.310205847024918,287.231719970703,0.312301576137543,4.44577217102051,-0.11192474514246,15.0,2.5090000629425,3.72889417360285,-0.0392301380634308,13.8095893859863,10.203085899353,5.0,0.0501040518283844,-0.0194635111838579
InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,243.977066040039,0.402765035629272,134.116996765137,32.3315467834473,14.0030794143677,49.4664,1.0,0.0,2.6114,9.32266330718994,11.2567272186279,-0.302477806806564,80.0237274169922,0.0165861845016479,0.203581437468529,-0.00550848431885242,7.0,2.52900004386902,3.26530612244898,-0.00387956527993083,7.17834424972534,7.00807189941406,2.0,0.0620730444788933,-0.000308232178213075
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%2C1-2H3,163.475616455078,0.19729195535183,232.149993896484,105.239738464355,15.9979286193848,66.902,4.0,0.0,1.9715,7.03883028030396,11.2271699905396,-0.316265761852264,192.133529663086,0.562454223632812,3.63855624198914,-0.290809392929077,6.0,2.86299991607666,5.68047337278106,0.122864536941051,10.5222234725952,10.7184152603149,1.0,0.11785963177681,-0.390939861536026
InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,360.710876464844,0.204083532094955,232.149993896484,120.670440673828,15.9979286193848,70.202,4.0,0.0,3.2334,14.0192394256592,19.6825199127197,-0.316609382629395,171.484741210938,0.536570012569427,2.94053912162781,-0.333994030952454,3.0,3.34800004959106,13.2871972318339,0.121945731341839,5.6851863861084,11.7040605545044,0.0,0.0383068658411503,-0.032109722495079
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InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,478.494720458984,0.368350714445114,158.138996124268,35.1491165161133,14.003080368042,62.0774,1.0,0.0,2.7104,17.2466583251953,20.4667892456055,-0.316010445356369,58.9383087158203,0.0639917030930519,6.75272178649902,-0.0352888740599155,0.0,4.80000019073486,12.0,-7.01408644090407e-05,0.0,9.5710678100586,0.0,0.043932992964983,0.00270004174672067
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InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,276.517761230469,0.516848385334015,112.086997032166,33.1006469726562,16.0059261322021,39.44,1.0,0.0,2.5458,8.79023838043213,10.3110380172729,-0.385161161422729,76.915771484375,0.121041655540466,1.74187207221985,-0.0234891343861818,1.0,2.71399998664856,8.0,-0.0351925380527973,1.91925978660583,6.44378232955933,0.0,0.0610587000846863,-0.00172985868994147
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InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,192.758270263672,0.458809375762939,124.097996711731,48.5762825012207,15.9949169158936,43.5288,1.0,0.0,1.8068,4.95064163208008,7.71058702468872,-0.377409696578979,114.937301635742,0.0844341218471527,2.38177490234375,-0.0301464945077896,2.0,2.40899991989136,5.53086419753086,-0.0126842586323619,1.5,7.01612758636475,0.0,0.117000058293343,0.000686282524839044
InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,136.17268371582,0.574418127536774,100.0759973526,41.2106513977051,15.9949159622192,32.8438,0.0,0.0,1.7006,4.18087196350098,5.94295644760132,-0.360418170690536,113.483985900879,0.0563906729221344,1.65559685230255,-0.0184875503182411,7.0,1.33800005912781,1.8,-0.0115306871011853,5.65685415267944,4.75661468505859,2.0,0.0165020003914833,-0.000449547660537064
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InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,196.339050292969,0.335267573595047,156.095995903015,35.9178848266602,15.9983024597168,44.747,3.0,0.0,1.2847,5.8161678314209,8.65776824951172,-0.39753195643425,93.6326446533203,0.445106387138367,0.0933302491903305,-0.265867084264755,5.0,1.06700003147125,3.515625,0.0227506589144468,4.06965494155884,7.33762884140015,0.0,0.093805730342865,0.107959978282452
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InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,175.244064331055,0.784664988517761,62.0509986877441,11.8742580413818,14.0080556869507,20.7927,1.0,0.0,1.0147,1.61196196079254,3.44684481620789,-0.345280349254608,44.8260765075684,0.0641189962625504,0.94711822271347,-0.0346897058188915,0.0,0.330000013113022,0.64,0.00263020768761635,0.0,3.32842707633972,0.0,0.152270883321762,0.0
InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,-8.41331577301025,0.385465145111084,147.543996810913,67.1323089599609,34.9688529968262,40.5794,2.0,0.0,1.79388,3.45445823669434,5.90904712677002,-0.334467887878418,185.326080322266,0.141130000352859,0.171810254454613,-0.0284731406718493,9.0,0.541999995708466,1.99111111111111,-0.00796394236385822,7.48569059371948,5.89050817489624,3.0,0.00113775057252496,-0.0369851142168045
InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,256.063629150391,0.453695327043533,104.063997268677,19.592794418335,15.9959173202515,31.519,2.0,0.0,1.348,3.77563333511353,6.15599298477173,-0.310055136680603,53.8587455749512,0.262800455093384,0.907065749168396,-0.147773697972298,3.0,1.54100000858307,7.2,0.0218530427664518,0.0,5.8164963722229,0.0,0.182526558637619,0.00903296656906605
InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,37.8620262145996,0.432092308998108,160.130995750427,84.878158569336,15.9949178695679,53.72,0.0,0.0,3.586,7.15367031097412,9.34573364257812,-0.308664560317993,196.759307861328,0.116519190371037,1.87115037441254,-0.0506212674081326,13.0,1.91700005531311,1.33333333333333,-0.0132126193493605,13.1604700088501,7.02705049514771,0.0,2.18890350289769e-09,0.00429434049874544
InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,296.529174804688,0.381623536348343,172.141995429993,31.8594264984131,15.9949178695679,60.153,1.0,2.0,3.6582,6.55208301544189,10.3656454086304,-0.294703304767609,72.2415771484375,0.128190889954567,2.48629832267761,-0.0316778309643269,6.0,3.65000009536743,3.27272727272727,-0.0346379764378071,6.53404712677002,9.68426895141602,0.0,0.102270431816578,-0.00588914006948471
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,138.180450439453,0.145495057106018,311.167993545532,167.955642700195,30.973762512207,88.8165,1.0,0.0,5.3315,12.0821294784546,17.0355892181396,-0.246067151427269,257.295928955078,0.483807504177094,7.67899513244629,-0.506972551345825,23.0,3.05100011825562,5.78566732412886,0.454294919967651,11.8764972686768,12.4644031524658,3.0,0.0948303192853928,-0.156585097312927
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%29,191.433609008789,0.28043520450592,162.126996040344,49.8477058410645,16.0059261322021,53.6599,2.0,0.0,2.083,7.59482097625732,10.1587104797363,-0.351244390010834,117.109107971191,0.151726588606834,3.73880887031555,-0.0728432983160019,9.0,2.02600002288818,3.0,-0.000862291955854744,7.06555128097534,8.29500007629395,2.0,0.0859268680214882,-0.0061501651071012
InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,400.976440429688,0.457969725131989,136.108996391296,19.7359313964844,15.9979438781738,49.6958,1.0,0.0,3.1194,16.2112331390381,17.4667797088623,-0.421722233295441,40.8829536437988,0.0834003686904907,7.29756212234497,-0.0336307436227798,0.0,4.2649998664856,10.0,-0.00744553282856941,0.0,7.8111743927002,0.0,0.0270943380892277,-0.000603174732532352
InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,263.739715576172,0.409353107213974,140.096996307373,22.8311767578125,15.9959192276001,44.283,0.0,0.0,2.0122,6.35039854049683,9.003342628479,-0.349294304847717,59.6158676147461,0.300519555807114,0.726926743984222,-0.169532507658005,8.0,1.47699999809265,1.97530864197531,0.0200326517224312,4.58575630187988,7.04854726791382,3.0,0.0231077801436186,-0.0629015788435936
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%2C1-2H3,297.566741943359,0.258870452642441,216.150994300842,56.1132164001465,15.998706817627,68.0185,1.0,1.0,3.4668,14.3691339492798,17.0743446350098,-0.375298082828522,108.886054992676,0.436508595943451,1.37639820575714,-0.213224649429321,10.0,3.39800000190735,5.44444444444444,-0.0571882985532284,8.7603759765625,10.5696802139282,3.0,0.0301084704697132,0.15274803340435
InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,-108.425231933594,0.532485544681549,146.379996299744,63.700366973877,34.9710578918457,27.3758,1.0,0.0,1.3489,1.79926550388336,3.19220280647278,-0.389718472957611,207.619277954102,0.239392504096031,1.53636026382446,-0.0809684842824936,0.0,1.33700001239777,5.33333333333333,-0.111551217734814,0.0,5.05600070953369,0.0,0.197003334760666,0.0728234425187111
InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,,,42.0209999084473,,22.9897689819336,9.9744,3.0,0.0,-0.1183,,,-0.269533097743988,,0.00289858062751591,,-0.00120552268344909,3.0,-1.67900002002716,0.0,-0.000243767673964612,0.0,1.02456390857697,0.0,,0.0
InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,-73.9726257324219,0.379169851541519,192.085995674133,85.5597152709961,34.9701538085938,50.4878,0.0,0.0,2.5634,3.95778846740723,7.76379060745239,-0.1925930082798,226.151184082031,0.183328747749329,0.0078322496265173,0.00673824455589056,13.0,2.57699990272522,2.75,-0.0202541593462229,5.11154460906982,7.12933444976807,4.0,0.0101128304377198,-0.0452435165643692
InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,153.209564208984,0.455906242132187,102.071997642517,41.2090759277344,15.9949169158936,32.3065,0.0,0.0,1.7807,3.19424080848694,5.41206741333008,-0.266742676496506,110.262786865234,0.0232657622545958,1.03286564350128,0.0058974833227694,3.0,1.16299998760223,1.8,-0.0105061186477542,3.04182171821594,4.92996120452881,0.0,0.105239950120449,-0.00612894864752889
InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,340.042236328125,0.464744687080383,110.094997406006,11.1102228164673,14.0091009140015,43.2651,1.0,0.0,1.5888,11.6463823318481,12.8906993865967,-0.363884657621384,28.0465354919434,0.0296331718564034,5.83222484588623,-0.0120891109108925,0.0,3.05999994277954,8.0,-0.00252518872730434,0.0,6.52709770202637,0.0,0.0356621481478214,-0.000196016044355929
InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,98.4841842651367,0.157267838716507,84.076997756958,42.7784843444824,12.1500682830811,31.179,0.0,0.0,1.995,3.4548716545105,5.28803396224976,-0.210179626941681,123.687545776367,0.00145821506157517,3.42176008224487,-0.000488055811729282,6.0,2.47399997711182,1.5,-0.000225165713345632,3.04182171821594,4.38675117492676,1.0,0.0197823010385036,-1.5397899915115e-05
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,113.39518737793,0.337012231349945,142.09299659729,61.5270767211914,15.9959192276001,43.5046,2.0,0.0,2.0001,5.66765308380127,8.13478946685791,-0.360429912805557,149.322784423828,0.187865033745766,0.103555239737034,-0.0881277248263359,10.0,0.61599999666214,3.26530612244898,0.00757989939302206,5.77497339248657,6.15104198455811,2.0,0.0736264511942863,-0.037441223859787
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,-80.9271621704102,0.371445685625076,130.380996704102,68.9660720825195,34.9710578918457,26.214,0.0,0.0,2.0289,1.32152390480042,2.7320556640625,-0.177462980151176,207.026763916016,0.152642473578453,3.8239803314209,-0.0496864542365074,0.0,2.15799999237061,4.0,-0.0685682073235512,1.0,4.68613719940186,0.0,0.257633030414581,0.0419334247708321
InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,201.721008300781,0.443287938833237,122.105997085571,32.3802642822266,14.0030784606934,44.7464,1.0,0.0,0.7699,5.76022529602051,8.28506755828857,-0.312300801277161,86.4395446777344,0.0671046748757362,1.32641291618347,-0.0422465465962887,6.0,1.33899998664856,3.11111111111111,0.00629425328224897,4.19535875320435,6.30096483230591,1.0,0.127608865499496,0.00306864851154387
InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,386.715545654297,0.484924793243408,136.108996391296,32.6914596557617,15.9949169158936,49.869,1.0,0.0,3.3834,9.51650905609131,13.2687520980835,-0.38064780831337,63.6100273132324,0.167645782232285,3.08458971977234,-0.0912995710968971,0.0,3.85800004005432,10.0,-0.00174603227060288,0.0,8.06510257720947,0.0,0.0467494390904903,0.0073190163820982
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,125.371925354004,0.678773164749146,64.0429983139038,36.9000473022461,15.9979419708252,20.5358,1.0,0.0,0.00200000000000006,4.5550708770752,5.43954563140869,-0.406782597303391,108.057182312012,0.127094745635986,0.614185690879822,-0.0700253546237946,2.0,0.368000000715256,4.0,-0.0161777287721634,0.0,3.15432047843933,0.0,0.0554964393377304,0.0411044731736183
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%29,96.791259765625,0.264996498823166,190.136995315552,89.0815811157227,15.995922088623,60.5638,2.0,0.0,2.7624,8.0635814666748,11.5985240936279,-0.325481712818146,188.23176574707,0.27905410528183,3.01439046859741,-0.258491635322571,14.0,2.29200005531311,2.76543209876543,0.199997544288635,11.1401453018188,8.3441276550293,1.0,0.0327593237161636,-0.0879223123192787
InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,320.961029052734,0.405153214931488,148.119996070862,56.3085403442383,16.0059261322021,53.291,1.0,0.0,3.7161,16.5031318664551,17.9989852905273,-0.385163754224777,105.751052856445,0.121041655540466,4.76898241043091,-0.0234891343861818,1.0,4.4210000038147,11.1111111111111,-0.0351925380527973,2.12520051002502,8.56510257720947,0.0,0.035547811537981,-0.00172985868994147
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,-11.0503234863281,0.337058454751968,107.518997192383,48.354736328125,34.9688529968262,31.452,0.0,0.0,2.34,2.29557466506958,4.33078670501709,-0.199085682630539,158.277862548828,0.0253398139029741,3.14033842086792,-0.00822960771620274,6.0,1.60399997234344,1.5,-0.0041178073734045,3.04182171821594,4.5206446647644,1.0,9.23690401943844e-10,-0.000310150673612952
InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,40.674976348877,0.633866548538208,64.0429983139038,66.9962005615234,15.9979419708252,20.5138,1.0,0.0,0.0003999999999999,2.40912747383118,3.82783269882202,-0.40361675620079,173.138381958008,0.095205806195736,0.0933302491903305,-0.0434895046055317,2.0,0.294999986886978,4.0,-0.0059764520265162,1.0,3.10191416740417,0.0,0.123424910008907,0.00186305318493396
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InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,97.9639053344727,0.290784299373627,248.010994911194,75.3594055175781,78.9185180664062,57.6705,1.0,0.0,2.2814,6.72297811508179,10.2447814941406,-0.349703848361969,171.160522460938,0.473629713058472,0.401702433824539,-0.19696044921875,10.0,1.66600000858307,2.99432892249527,-0.0542182065546513,8.44337368011475,9.62786388397217,3.0,0.0378278493881226,-0.0359604172408581
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InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,338.318298339844,0.560956358909607,112.086997032166,26.9490776062012,15.9949169158936,40.635,1.0,0.0,2.6032,10.4873504638672,12.3022937774658,-0.380642294883728,59.045783996582,0.167645782232285,1.39310812950134,-0.0912995636463165,0.0,2.72000002861023,8.0,-0.00174596952274442,0.0,6.65088891983032,0.0,0.0467189624905586,0.00731924269348383
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InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,362.190673828125,0.313850402832031,182.160995483398,64.3148956298828,14.0030813217163,67.9344,1.0,0.0,4.1718,20.3174495697021,22.2458839416504,-0.302492558956146,110.341178894043,0.0165861845016479,2.57025027275085,-0.00550848431885242,7.0,4.80499982833862,6.22222222222222,-0.00387956574559212,7.18781900405884,9.83649921417236,2.0,0.0402465611696243,-0.00030823505949229
InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%2B%3B%2Fm00.%2Fs1,,,312.242992401123,,31.9728317260742,88.9521,12.0,2.0,2.3096,,,-0.373908698558807,,1.19096875190735,4.95507621765137,-0.702683985233307,9.0,1.69799995422363,1.6077508650519,0.162173941731453,0.0,31.0321674346924,4.0,,-0.262272655963898
InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,237.349014282227,0.257154077291489,184.105995178223,40.2864990234375,15.9992876052856,51.4855,1.0,1.0,1.5249,5.74583053588867,10.1383676528931,-0.375307023525238,94.4943389892578,0.600448369979858,0.23078416287899,-0.300472497940063,11.0,1.14999997615814,2.75,-0.0339058563113213,7.30836629867554,8.36504364013672,4.0,0.0528576150536537,0.000696917471941561
InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,302.901916503906,0.435015439987183,136.108996391296,34.4126739501953,15.9979438781738,48.2378,1.0,0.0,2.3426,14.8468027114868,16.3718414306641,-0.406791627407074,75.7363433837891,0.125168293714523,1.40327715873718,-0.0677591934800148,2.0,3.67700004577637,10.0,-0.0168351531028748,0.0,7.3969612121582,0.0,0.0290560722351074,0.0368786603212357
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InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,16.1957607269287,0.479131400585175,121.525997161865,48.8780479431152,34.9693794250488,35.8644,1.0,0.0,1.9222,3.16302514076233,5.19292688369751,-0.300831109285355,152.333343505859,0.0446741841733456,0.33108514547348,-0.00941025465726852,7.0,0.901000022888184,1.48760330578512,-0.0216286946088076,4.29827976226807,5.0206446647644,2.0,0.00161235162522644,0.00899337232112885
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InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,245.332473754883,0.5,100.079998016357,6.02414655685425,14.0040798187256,30.3658,2.0,0.0,-0.0782,1.64897525310516,4.48103427886963,-0.299698650836945,20.9701309204102,0.193961963057518,0.0092160003259778,-0.121226221323013,0.0,-0.504000008106232,0.8,-0.096980981528759,0.0,5.1370677947998,0.0,0.264031410217285,0.121226221323013
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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%2C1-3H3,195.447174072266,0.260415077209473,249.611993789673,68.8572998046875,34.9693794250488,75.28,3.0,0.0,2.9871,4.7802677154541,10.3751039505005,-0.367807745933533,143.013488769531,0.433464467525482,1.08284831047058,-0.272866606712341,9.0,2.22199988365173,3.99583766909469,0.0924912318587303,11.7720756530762,11.9580812454224,3.0,0.202448293566704,-0.09268007427454
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InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,53.6229438781738,0.638587474822998,64.0429983139038,64.8355255126953,15.9979419708252,20.5358,1.0,0.0,0.00199999999999995,3.29224038124084,4.25936079025269,-0.420240730047226,167.141967773438,0.10556672513485,0.326955229043961,-0.028407771140337,2.0,-0.0729999989271164,4.0,-0.0412524342536926,0.0,2.93877744674683,0.0,0.0675356984138489,0.0137354787439108
InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,26.8375453948975,0.487146615982056,121.525997161865,43.1993026733398,34.9693794250488,33.984,1.0,0.0,2.0434,3.71223473548889,5.50563192367554,-0.233947038650513,140.411880493164,0.102226622402668,1.50822961330414,-0.0610577873885632,6.0,1.08599996566772,1.8,0.00928178243339062,3.30192732810974,5.31315803527832,2.0,0.0203324854373932,0.0059094768948853
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InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,200.308380126953,0.475043147802353,136.108996391296,37.8251495361328,15.9949169158936,46.8068,0.0,0.0,2.6897,5.19607067108154,7.83684492111206,-0.360427260398865,96.2796325683594,0.0558812282979488,4.84396076202393,-0.0179858915507793,7.0,2.71799993515015,2.5,-0.0117854103446007,5.65685415267944,7.25661468505859,2.0,0.105165280401707,-0.00129163509700447
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InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,43.5808181762695,0.302698880434036,128.089997291565,70.5368804931641,15.9949178695679,40.3119,3.0,0.0,1.1522,3.47761535644531,6.24527072906494,-0.344705373048782,177.219512939453,0.115811832249165,0.00497025018557906,-0.0546653680503368,10.0,0.902999997138977,1.99111111111111,0.0152388690039515,5.55315780639648,5.33396482467651,2.0,0.080882653594017,-0.0430179908871651
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InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,226.597885131836,0.706711530685425,88.0649976730347,17.1269569396973,15.9949159622192,31.357,1.0,0.0,1.8198,3.36142611503601,5.71775388717651,-0.37531965970993,51.8523292541504,0.159664884209633,0.00247009005397558,-0.0676874592900276,0.0,1.78600001335144,6.0,-0.0312090422958136,0.0,5.56294870376587,0.0,0.100116282701492,0.0148746417835355
InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,,,130.081996917725,,34.9688529968262,34.4645,2.0,0.0,-1.276,,,-0.393361181020737,,0.380399882793427,6.57050704956055,-0.199464559555054,3.0,0.781000018119812,3.11111111111111,-0.108492955565453,2.00414514541626,6.54334783554077,0.0,,0.192170277237892
InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,26.4844436645508,0.479308158159256,106.938997268677,41.8984680175781,34.9701538085938,26.057,0.0,0.0,1.8541,1.99970364570618,3.29746031761169,-0.218368798494339,138.268753051758,0.0903814658522606,1.4976863861084,-0.0295781865715981,0.0,2.09800004959106,4.0,0.00195493409410119,0.0,4.38910722732544,0.0,0.16053681075573,-0.0432625934481621
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InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,204.824417114258,0.569150924682617,100.0759973526,30.152702331543,16.0059242248535,34.823,1.0,0.0,2.1557,6.85877799987793,8.3189058303833,-0.38516029715538,81.8292922973633,0.121041655540466,1.06461119651794,-0.0234891343861818,1.0,2.14499998092651,7.2,-0.0351925380527973,1.80720400810242,5.73667526245117,0.0,0.075792022049427,-0.00172985868994147
InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,-62.191032409668,0.286732971668243,142.971996307373,84.8164749145508,34.9701538085938,36.462,0.0,0.0,2.9934,2.4248628616333,4.59807682037354,-0.17264024913311,222.066452026367,0.0556336343288422,4.58302450180054,-0.0115326186642051,6.0,1.97000002861023,1.48760330578512,-0.0274435672909021,4.29827976226807,5.57718801498413,2.0,2.38675329500282e-10,0.0115326186642051
InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,217.153015136719,0.726159512996674,64.0429983139038,20.4682483673096,15.9979419708252,21.9938,1.0,0.0,0.7788,3.63692283630371,4.71369218826294,-0.421714127063751,60.5217590332031,0.0834003686904907,0.947507560253143,-0.0336307398974895,0.0,0.851000010967255,4.0,-0.00744548672810197,0.0,3.5685338973999,0.0,0.0886454507708549,-0.000602977932430804
InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,25.4594593048096,0.328806936740875,132.073996543884,60.9057579040527,15.9987030029297,35.1591,1.0,1.0,0.9103,4.01710224151611,6.08017206192017,-0.38562023639679,168.258697509766,0.253882646560669,0.0122766401618719,-0.0735588893294334,10.0,0.697000026702881,1.99111111111111,0.0026200816500932,7.30836629867554,5.11207675933838,3.0,3.45503359255872e-09,-0.107116654515266
InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,152.861129760742,0.718996107578278,76.0539979934692,23.5456523895264,15.9949159622192,25.589,1.0,0.0,1.3755,3.37654399871826,4.87787246704102,-0.299207359552383,76.8205108642578,0.119878880679607,0.00839055981487036,-0.0240364763885736,1.0,0.690999984741211,3.0,-0.0320155173540115,2.0,4.32246208190918,0.0,0.152086600661278,-0.00395995611324906
InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,260.748046875,0.258839070796967,189.556995391846,66.1982803344727,34.9693794250488,53.6088,3.0,0.0,2.4885,8.58457374572754,11.1783494949341,-0.325788140296936,128.070556640625,0.351793944835663,0.133809641003609,-0.274591863155365,4.0,2.95799994468689,4.6875,0.142489314079285,5.20517730712891,8.46366691589355,0.0,0.0669307112693787,0.000657619850244373
InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,39.9503898620605,0.425883561372757,119.073996543884,44.3176803588867,19.0001335144043,31.7875,1.0,1.0,1.6382,3.37111282348633,5.32747364044189,-0.297297269105911,139.205535888672,0.204925790429115,0.855995059013367,-0.0650073140859604,8.0,0.757000029087067,1.70414201183432,-0.0019402407342568,5.67623996734619,4.67296409606934,2.0,1.33559183268517e-06,-0.0848665088415146
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%2C1H3,283.179351806641,0.282651275396347,206.182994842529,164.579864501953,14.0030822753906,77.1684,1.0,0.0,4.952,25.0337162017822,28.5170993804932,-0.302499800920486,224.674011230469,0.0165861845016479,4.7489128112793,-0.00550848431885242,7.0,5.94299983978271,7.84,-0.00387956574559212,7.09404230117798,11.2507123947144,2.0,0.0343960821628571,-0.00030823505949229
InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,184.380630493164,0.401249706745148,116.074996948242,33.5207023620605,15.9959182739258,36.042,2.0,0.0,1.5141,5.68634080886841,7.92715406417847,-0.309329837560654,91.3279647827148,0.263841599225998,1.24322497844696,-0.178885534405708,5.0,1.59700000286102,4.5,0.0834374949336052,0.0,6.10095357894897,0.0,0.0852370634675026,-0.0292562339454889
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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%29,247.860046386719,0.237805634737015,194.124995231628,55.3301696777344,15.9969244003296,58.8218,2.0,0.0,2.3964,6.30826616287231,11.4183282852173,-0.340509951114655,115.530754089355,0.423531085252762,0.413577616214752,-0.318206131458282,11.0,2.27300000190735,4.57142857142857,0.129867836833,5.91147565841675,9.09767532348633,2.0,0.0704102888703346,0.0344964899122715
InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,282.893432617188,0.473349720239639,124.097996711731,24.261287689209,16.0059261322021,44.057,1.0,0.0,2.9359,9.05129337310791,11.1331796646118,-0.385162055492401,60.1675796508789,0.121041655540466,2.58502078056335,-0.0234891343861818,1.0,3.28299999237061,9.14285714285714,-0.0351925380527973,2.00414514541626,7.15088891983032,0.0,0.0546959191560745,-0.00172985868994147
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InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,117.376739501953,0.50793445110321,98.0839977264404,39.9751777648926,14.003077507019,35.9887,1.0,0.0,1.7283,4.49571084976196,6.31055974960327,-0.29151451587677,115.046501159668,0.0523485392332077,0.407682240009308,-0.0301160998642445,7.0,0.998000025749207,1.8,0.00124404509551823,3.04182171821594,4.88675117492676,1.0,0.0179973058402538,0.00247051776386797
InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,91.9671936035156,0.491292715072632,92.0529975891113,28.4999408721924,16.0060234069824,25.979,2.0,0.0,0.5545,3.66941618919373,5.11835479736328,-0.383721083402634,98.575439453125,0.254677981138229,0.223728999495506,-0.0295709408819675,1.0,0.231000006198883,6.0,-0.0769086703658104,2.0,4.52360343933105,0.0,0.131068304181099,-0.0708061456680298
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InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,252.692398071289,0.546405911445618,86.072998046875,26.3788032531738,14.0090990066528,34.0311,1.0,0.0,0.8086,6.34557676315308,7.7785382270813,-0.363881945610046,67.9003219604492,0.0296331718564034,3.38192105293274,-0.0120891109108925,0.0,1.92200005054474,6.0,-0.00252518872730434,0.0,5.11288404464722,0.0,0.0774695724248886,-0.000196016044355929
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InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,-206.506881713867,0.293390810489655,245.875993728638,131.108444213867,34.9720077514648,49.8116,0.0,0.0,3.7114,3.10261416435242,6.03781223297119,-0.356735676527023,312.8154296875,0.26345294713974,3.06950402259827,-0.0026102380361408,8.0,3.39100003242493,1.5625,-0.131546303629875,0.0,8.4300012588501,6.0,2.01161975965647e-09,-0.06011813133955
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,,,170.149995803833,,34.9688529968262,62.0294,0.0,0.0,3.0631,,,-0.343211859464645,,0.111471682786942,,-0.0701149702072144,6.0,4.56099987030029,3.27272727272727,0.000750403909478337,4.73470640182495,10.9222850799561,1.0,,0.0113037824630737
InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,197.427658081055,0.243879184126854,84.076997756958,14.2896337509155,12.1001043319702,29.971,0.0,2.0,1.9725,1.54573917388916,4.0491943359375,-0.131820812821388,48.5252685546875,0.00297404243610799,0.184212639927864,0.00018538095173426,2.0,2.99699997901917,0.489795918367347,-0.00139288359787315,7.57858276367188,4.43072128295898,0.0,0.278096348047256,-0.000279518630122766
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InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,177.897384643555,0.545291900634766,68.0309982299805,21.2587947845459,16.0060234069824,17.69,2.0,0.0,0.1793,3.37450838088989,4.23104858398438,-0.339917063713074,67.8081741333008,0.279182076454163,0.000445209996541962,-0.17918872833252,3.0,0.24099999666214,4.0,0.0687391087412834,0.0,3.31649661064148,0.0,0.0682346299290657,-0.0291414204984903
InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,169.627792358398,0.535645842552185,124.097996711731,37.2721290588379,15.9949169158936,42.3178,0.0,0.0,2.3174,4.83918333053589,7.6426100730896,-0.35987377166748,100.542045593262,0.0553658790886402,4.75022029876709,-0.0235875025391579,7.0,1.70000004768372,1.55017301038062,0.00337889976799488,4.29827976226807,6.6019139289856,4.0,0.0280603505671024,-0.00384702370502055
InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,49.8489265441895,0.600044727325439,76.0539979934692,53.1452140808105,15.9979419708252,25.1308,1.0,0.0,0.3905,2.41937899589539,4.30266714096069,-0.417025774717331,151.024505615234,0.096297264099121,0.135350406169891,-0.0196815580129623,2.0,0.386999994516373,5.33333333333333,-0.0427490584552288,1.41421353816986,3.80902099609375,0.0,0.181583851575851,0.0116288773715496
InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,133.317169189453,0.643676042556763,76.0539979934692,24.2346744537354,16.0059242248535,25.519,1.0,1.0,1.2314,1.99889945983887,4.10312032699585,-0.388802200555801,81.6845245361328,0.130912289023399,0.0180364903062582,-0.0452584512531757,1.0,1.44900000095367,3.0,-0.0154173374176025,2.0,4.27005577087402,0.0,0.204387307167053,-0.00464056432247162
InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,12.1056365966797,0.28859880566597,160.087996482849,93.2318649291992,16.0169315338135,43.7819,2.0,0.0,1.2169,5.92461013793945,7.74414730072021,-0.28025895357132,212.902038574219,0.207957476377487,0.464305967092514,-0.0715242400765419,12.0,1.19200003147125,2.77777777777778,-0.011150180362165,7.06555128097534,10.6138029098511,2.0,0.00471309572458267,0.00520370295271277
InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,177.919219970703,0.469004660844803,110.094997406006,28.5571918487549,14.0030784606934,40.2324,1.0,0.0,1.8312,5.68394899368286,7.57430982589722,-0.302470207214355,83.0233306884766,0.0165899656713009,0.101124003529549,-0.00550119625404477,7.0,1.39100003242493,2.0,-0.00389638892374933,6.59753942489624,5.59385824203491,2.0,0.0579894222319126,-0.000302788190310821
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,213.226486206055,0.580548107624054,88.0649976730347,31.0347881317139,15.9979429244995,31.1338,1.0,2.0,1.335,4.95228099822998,6.62627220153809,-0.421240419149399,82.1887283325195,0.0898816660046577,0.255631357431412,-0.0312512777745724,2.0,1.47300004959106,6.0,-0.0216246005147696,0.0,4.7232346534729,0.0,0.103399440646172,0.00188035704195499
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%2C1-2H3,210.390670776367,0.268412441015244,326.746999740601,152.3701171875,34.9688529968262,87.53,2.0,0.0,6.0709,9.50946426391602,15.4775886535645,-0.322603493928909,228.385559082031,0.341792225837708,15.8834133148193,-0.258440911769867,6.0,4.23000001907349,6.144,0.201358571648598,5.51069116592407,14.3969869613647,2.0,0.153208449482918,-0.194342568516731
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InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B,282.347442626953,0.336263597011566,196.163994789124,90.9820938110352,15.9949188232422,72.4768,1.0,3.0,4.3963,9.82957077026367,13.7514667510986,-0.385509252548218,154.07633972168,0.0848287791013718,13.7003622055054,-0.022271515801549,2.0,4.28999996185303,9.953125,-0.0212020892649889,4.95931768417358,11.2147979736328,0.0,0.0913789868354797,-0.00853828620165586
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%2C9H2,120.063659667969,0.237717106938362,238.202996253967,95.1601943969727,,62.0055,4.0,0.0,1.5718,7.4999794960022,11.1673917770386,,190.168212890625,0.350620776414871,8.86669731140137,-0.186299592256546,6.0,3.79500007629395,4.0,0.0318580716848373,7.61336517333984,,1.0,0.118562385439873,-0.125697672367096
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InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,204.381088256836,0.453236699104309,122.105997085571,31.621524810791,14.0030784606934,45.3427,1.0,0.0,2.4268,5.66964769363403,8.45515060424805,-0.288695514202118,84.6305160522461,0.0506902299821377,1.78302609920502,-0.025633567944169,7.0,1.81299996376038,2.6508875739645,-0.00412892922759056,5.67623996734619,6.51650762557983,2.0,0.0603358447551727,0.0080105010420084
InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,329.053009033203,0.204458981752396,232.149993896484,48.5837211608887,15.9979286193848,70.202,4.0,0.0,3.2334,5.24142074584961,11.9696254730225,-0.31689265370369,93.9726791381836,0.53695148229599,1.28867900371552,-0.333634793758392,3.0,3.76999998092651,13.2871972318339,0.117190361022949,5.08435297012329,11.7040605545044,0.0,0.147543668746948,-0.0435490682721138
InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,35.4303894042969,0.5,64.0469989776611,35.8978309631348,14.0499820709229,15.843,2.0,0.0,0.42366,1.74125981330872,2.68169260025024,-0.432044297456741,125.40845489502,0.231628805398941,0.0108576398342848,-0.0080125154927373,2.0,-0.657000005245209,4.0,-0.100561283528805,0.0,2.60153388977051,0.0,0.0852483808994293,-0.0751581862568855
InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,251.538345336914,0.507873058319092,136.108996391296,19.4685249328613,15.9949169158936,42.052,1.0,0.0,2.0116,1.83253133296967,5.27166414260864,-0.298583328723907,54.1142768859863,0.117957569658756,0.728291571140289,-0.025341572239995,2.0,1.84200000762939,0.816326530612245,-0.0262378212064505,13.6409406661987,6.75318336486816,0.0,0.31791615486145,-0.00696497270837426
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,-55.9985694885254,0.252347499132156,153.523996353149,82.414321899414,34.9688529968262,40.274,0.0,0.0,2.7714,3.45138931274414,5.52674674987793,-0.275389701128006,217.477279663086,0.0840796306729317,0.486785292625427,-0.00257960730232298,9.0,2.77900004386902,2.28571428571429,-0.00837613362818956,5.11154460906982,5.70700454711914,2.0,1.16273895400809e-07,-0.0256409123539925
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InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,97.8869476318359,0.601848840713501,54.0279989242554,18.3302555084229,16.0009708404541,15.9525,0.0,1.0,0.4663,2.85233473777771,3.53597283363342,-0.332933604717255,74.3411865234375,0.0278645977377892,0.0197683591395617,0.0015789350727573,3.0,0.577000021934509,4.0,-0.0120510468259454,0.0,2.47177743911743,0.0,0.0493548400700092,-0.00346018653362989
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InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,416.976440429688,0.404318630695343,134.116996765137,15.0493154525757,14.0091018676758,52.4991,1.0,0.0,2.369,17.0736179351807,18.3437690734863,-0.363887339830399,31.3711261749268,0.0296331718564034,8.94608116149902,-0.0120891109108925,0.0,4.19799995422363,10.0,-0.00252518872730434,0.0,7.94131135940552,0.0,0.0256592724472284,-0.000196016044355929
InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,190.625839233398,0.46796640753746,112.086997032166,37.4623870849609,15.9949169158936,38.9818,1.0,0.0,1.5608,6.61627006530762,8.56173038482666,-0.406575083732605,97.2653503417969,0.094791166484356,0.716562271118164,-0.0441078767180443,2.0,2.35999989509583,5.87755102040816,-0.00416907155886292,2.64805960655212,5.9303412437439,0.0,0.0851192995905876,0.000961046782322228
InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,494.974090576172,0.338333487510681,170.149995803833,28.9383926391602,14.0091028213501,66.3501,1.0,0.0,3.5393,26.5186042785645,27.9485416412354,-0.363891303539276,48.8301010131836,0.0296331718564034,14.8610248565674,-0.0120891109108925,0.0,5.90500020980835,13.0909090909091,-0.00252518872730434,0.0,10.0626316070557,0.0,0.0185929499566555,-0.000196016044355929
InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,82.7076950073242,0.336067259311676,206.135994911194,123.612800598145,15.9969253540039,61.78,0.0,0.0,3.9103,9.80532932281494,12.1831712722778,-0.360675722360611,228.790374755859,0.17431016266346,0.0402804911136627,-0.0481340959668159,16.0,4.78200006484985,3.76923076923077,-0.0235756859183311,10.1704950332642,8.36811065673828,3.0,0.080653615295887,-0.00190581427887082
InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,116.170150756836,0.565056145191193,88.0649976730347,27.028715133667,15.9949159622192,29.7478,1.0,0.0,0.7806,3.01968765258789,5.09033346176147,-0.405012279748917,90.7816162109375,0.0844352319836617,0.0495062507688999,-0.0301410686224699,2.0,0.763000011444092,2.66666666666667,-0.0126671520993114,0.0,4.73167085647583,0.0,0.142610043287277,0.000635935924947262
InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,177.672088623047,0.662882149219513,62.0509986877441,32.1573371887207,14.0090980529785,24.7971,1.0,0.0,0.0284,3.1943895816803,4.57967853546143,-0.363880038261414,89.9383316040039,0.0296331718564034,1.59516894817352,-0.0120891099795699,0.0,0.783999979496002,4.0,-0.0025251773186028,0.0,3.69867062568665,0.0,0.128075003623962,-0.000195963642909192
InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,-95.3234481811523,0.248176291584969,231.873996734619,90.9132766723633,78.91943359375,41.842,0.0,0.0,3.2116,2.61142897605896,4.74266910552979,-0.152127146720886,238.364181518555,0.0329069122672081,5.33055734634399,-0.00684474408626556,6.0,2.32200002670288,1.48760330578512,-0.0162376016378403,4.29827976226807,7.23732328414917,2.0,1.1316132475514e-09,0.00684474408626556
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InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,223.885055541992,0.490729004144669,102.071997642517,12.6476411819458,15.9974184036255,31.2876,2.0,0.0,0.9262,2.63348317146301,5.12260627746582,-0.393833637237549,41.2738037109375,0.237268537282944,0.301950246095657,-0.104425899684429,0.0,0.34400001168251,1.8,-0.124974563717842,2.30940103530884,5.47716236114502,0.0,0.146219983696938,0.101698681712151
InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,241.255722045898,0.487777382135391,110.094997406006,26.2862796783447,14.0091009140015,43.1731,1.0,0.0,1.4431,3.78269457817078,6.55675840377808,-0.358125895261765,69.2272186279297,0.0251940470188856,2.96390652656555,-0.00602218974381685,0.0,2.77500009536743,8.0,-0.00643761642277241,0.0,7.28445720672607,0.0,0.203888431191444,-0.000122557787108235
InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,96.625114440918,0.326055943965912,144.08499622345,47.5913352966309,15.9987030029297,40.0463,1.0,1.0,1.2133,4.3704047203064,7.55730628967285,-0.382980108261108,131.98210144043,0.351640582084656,0.00214368989691138,-0.154692515730858,10.0,0.58899998664856,2.21453287197232,-0.0545608550310135,7.06555128097534,6.07311105728149,3.0,0.0111883394420147,0.0967643857002258
InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,30.9599056243896,0.398723244667053,161.546996116638,66.7619247436523,34.9688529968262,46.9698,2.0,1.0,2.8662,4.77161550521851,7.75237989425659,-0.374627113342285,175.128479003906,0.173288702964783,2.62828946113586,-0.121180921792984,9.0,1.21899998188019,2.21453287197232,0.0598193369805813,5.55315780639648,6.837721824646,3.0,0.0232419706881046,-0.042984988540411
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,197.207977294922,0.134284555912018,108.098997116089,23.0393486022949,12.1500968933105,40.653,0.0,0.0,2.6118,4.9505467414856,7.49358177185059,-0.201537132263184,68.8096466064453,0.00474509876221418,7.52185487747192,-0.000931941729504615,6.0,3.25799989700317,1.70414201183432,-0.00120459171012044,5.85380077362061,6.23205089569092,3.0,0.0299555603414774,-0.00050750479567796
InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,197.251541137695,0.385390371084213,116.074996948242,48.9499626159668,15.9959182739258,35.994,2.0,1.0,1.3716,7.34080743789673,9.048828125,-0.312032699584961,114.719863891602,0.272491365671158,1.1972736120224,-0.18455383181572,5.0,1.61099994182587,5.87755102040816,0.077339380979538,2.37841415405273,5.88541078567505,0.0,0.0572322569787502,-0.0248608682304621
InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,290.196380615234,0.377485722303391,128.085996627808,37.9661521911621,16.0060253143311,40.775,2.0,0.0,2.1298,11.8682384490967,13.1674776077271,-0.339882403612137,83.1636123657227,0.270854264497757,1.36960208415985,-0.165358111262321,3.0,2.72900009155273,9.14285714285714,0.0505840219557285,1.34123075008392,6.8520302772522,0.0,0.0320355407893658,-0.0157026406377554
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InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,301.194580078125,0.502277791500092,98.0839977264404,12.3493804931641,14.0090999603271,38.6481,1.0,0.0,1.1987,8.29980182647705,9.76993083953857,-0.363883316516876,33.5341453552246,0.0296331718564034,4.52412891387939,-0.0120891109108925,0.0,2.4909999370575,7.2,-0.00252518872730434,0.0,5.81999111175537,0.0,0.061009593307972,-0.000196016044355929
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InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,143.909881591797,0.718521237373352,76.0539979934692,17.8774108886719,16.0059242248535,25.519,1.0,0.0,1.2314,2.07091641426086,4.16307163238525,-0.384554028511047,65.1812362670898,0.120105996727943,0.23078416287899,-0.0240783374756575,1.0,0.731000006198883,3.0,-0.0323649272322655,0.0,4.48559856414795,0.0,0.190679043531418,-0.00360973225906491
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,,,148.123996734619,,31.9728298187256,47.5849,6.0,0.0,2.0004,,,-0.302646368741989,,0.426204115152359,1.33888041973114,-0.297101676464081,6.0,-0.279000014066696,1.8595041322314,0.0765573084354401,6.88320255279541,9.9805326461792,1.0,,-0.0230585914105177
InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,4.72979879379272,0.320595443248749,174.090995788574,81.2725830078125,16.0169982910156,46.6035,2.0,0.0,1.9046,5.7219352722168,8.00532150268555,-0.318528324365616,200.405471801758,0.337454110383987,0.00125315994955599,-0.197711333632469,12.0,2.2409999370575,3.0,0.0887116268277168,7.06555128097534,6.88960790634155,2.0,0.104942262172699,-0.031949657946825
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,264.052276611328,0.525565028190613,112.086997032166,30.7385749816895,15.9979429244995,40.3918,1.0,0.0,2.1951,5.87760972976685,8.54881191253662,-0.421305805444717,74.4398193359375,0.0831926763057709,1.58911240100861,-0.0340108722448349,0.0,2.85500001907349,4.5,-0.00637883879244328,3.49413561820984,6.56009769439697,0.0,0.07172791659832,-0.00116552773397416
InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,364.156646728516,0.377928704023361,160.130995750427,49.991813659668,16.0059261322021,57.908,1.0,0.0,4.1062,19.5585842132568,21.0737552642822,-0.385164618492126,91.3999633789062,0.121041655540466,6.10979509353638,-0.0234891343861818,1.0,4.98999977111816,12.0,-0.0351925380527973,2.17015647888184,9.27220916748047,0.0,0.0298453364521265,-0.00172985868994147
InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,198.591293334961,0.444610953330994,148.119996070862,35.761547088623,15.9949178695679,51.4238,0.0,0.0,3.0798,4.96545600891113,8.18812561035156,-0.360430359840393,92.990463256836,0.0558780655264854,3.48120975494385,-0.0179907437413931,7.0,3.28699994087219,2.49307479224377,-0.0117741152644157,6.01988220214844,7.96372127532959,2.0,0.156088009476662,-0.00129565340466797
InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,41.4034080505371,0.278834581375122,143.551996231079,65.6268005371094,34.9693794250488,46.09,0.0,1.0,3.0684,5.60756826400757,7.92162132263184,-0.210814878344536,171.089340209961,0.0492447651922703,6.12859535217285,-0.0244551934301853,8.0,2.72199988365173,2.28571428571429,-0.000940461060963571,7.41257619857788,6.43485832214355,2.0,0.0299050901085138,0.000692020868882537
InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,-149.993789672852,0.477038651704788,367.890995979309,119.93212890625,126.90552520752,58.2558,1.0,0.0,2.47308,3.97970604896545,6.31214570999146,-0.358296006917953,285.232574462891,0.161750257015228,1.54853141307831,-0.0373349040746689,9.0,2.42199993133545,1.97530864197531,-0.0306542292237282,6.60385465621948,9.6200532913208,4.0,2.68112421153432e-09,0.0178541671484709
InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,-41.2573890686035,0.274702072143555,174.075994491577,90.7214050292969,19.0020351409912,35.8144,1.0,0.0,2.4267,4.25874662399292,6.60678768157959,-0.302478641271591,223.544479370117,0.348640501499176,1.03836095333099,-0.179146513342857,7.0,1.32000005245209,2.49307479224377,0.0890256240963936,5.85380077362061,5.82125902175903,3.0,0.0213785860687494,-0.13411046564579
InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,36.5536499023438,0.328552484512329,228.11899471283,106.344146728516,16.0008010864258,64.4568,0.0,0.0,3.7685,6.59869480133057,10.3680601119995,-0.410298824310303,221.63330078125,0.182835400104523,18.5795478820801,0.00676719145849347,13.0,4.0939998626709,3.48444444444444,-0.0217955131083727,7.58543252944946,14.8610677719116,4.0,0.0863917246460915,-0.0448708906769753
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,,,148.123996734619,,34.9688529968262,45.0881,2.0,0.0,0.9952,,,-0.301382839679718,,0.149913445115089,0.413191825151443,-0.0812104940414429,6.0,3.64199995994568,2.49307479224377,-0.00811877008527517,7.00166988372803,8.18002986907959,1.0,,0.0126525918021798
InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,155.353485107422,0.5,52.0359992980957,10.6691837310791,14.0092763900757,19.7782,2.0,0.0,-2.5298,1.61156284809113,3.03217625617981,-0.361754268407822,43.8841209411621,0.0673389583826065,2.18034744262695,-0.0168347395956516,0.0,-1.34200000762939,4.0,-0.0336694791913033,0.0,2.56891417503357,0.0,0.182044491171837,0.0168347395956516
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,-146.355987548828,0.235388368368149,353.974990844727,195.590866088867,34.9720077514648,88.3816,0.0,0.0,6.0373,7.58375930786133,11.8882808685303,-0.357257932424545,351.44482421875,0.24576410651207,13.5306262969971,-0.0381821095943451,7.0,4.97800016403198,3.34710743801653,-0.145644918084145,11.9187173843384,14.2394018173218,8.0,0.116958893835545,0.0521703064441681
InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,19.136323928833,0.486536622047424,160.014999389648,40.0230522155762,78.9185180664062,32.019,0.0,0.0,2.5106,1.94545209407806,3.79201221466064,-0.188665255904198,136.758895874023,0.0575945116579533,1.35536158084869,-0.0193895921111107,0.0,2.30599999427795,0.979591836734694,-0.0199024472385645,2.38110160827637,5.88737630844116,0.0,0.18053874373436,0.0104947844520211
InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,17.9778614044189,0.421857237815857,145.547996520996,85.9960556030273,34.9688529968262,40.904,1.0,0.0,2.52008,3.4654712677002,6.09766435623169,-0.422630935907364,202.91389465332,0.125796630978584,4.233717918396,-0.0284726526588202,8.0,1.63699996471405,1.75,-0.0203841160982847,6.4474196434021,6.31315803527832,3.0,0.0160961095243692,-0.0315805450081825
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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%29,277.180236816406,0.249498307704926,192.132995605469,48.3031311035156,15.995922088623,62.1218,3.0,0.0,1.9836,10.7409057617188,13.7575225830078,-0.32553631067276,100.861839294434,0.361402928829193,1.98584461212158,-0.313795208930969,11.0,1.86500000953674,3.8109640831758,0.216979131102562,6.4474196434021,9.4819402694702,3.0,0.0785718932747841,-0.09962410479784
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%2C1-2H3,82.7918701171875,0.203916251659393,339.502995491028,144.434844970703,34.971061706543,77.658,3.0,0.0,5.3687,5.14047956466675,11.4761447906494,-0.309416651725769,248.830932617188,0.571382164955139,13.7522306442261,-0.443670034408569,11.0,4.17500019073486,4.56599286563615,0.329808801412582,3.48040437698364,13.6315879821777,4.0,0.124630577862263,-0.25175353884697
InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,107.585655212402,0.359585016965866,138.104996681213,59.364185333252,15.9949178695679,45.4759,2.0,0.0,1.8615,6.73094415664673,8.82435703277588,-0.302669763565063,147.475341796875,0.137390077114105,0.0277555603533983,-0.0364430397748947,9.0,0.372000008821487,2.5,-0.0264582820236683,8.42163562774658,6.50210618972778,2.0,0.0641861781477928,0.00258159916847944
InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,182.513214111328,0.731956720352173,64.0429983139038,22.9653606414795,15.9979419708252,21.9238,1.0,0.0,0.6347,1.83884334564209,3.85386657714844,-0.421345174312592,70.8389511108398,0.0831938609480858,0.0154256401583552,-0.0340047217905521,0.0,0.578999996185303,4.0,-0.00635155150666833,1.0,3.73167061805725,0.0,0.164904460310936,-0.00124065729323775
InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,228.046768188477,0.287921130657196,160.22200012207,62.9058456420898,31.973072052002,55.232,0.0,0.0,3.2728,11.5020017623901,13.2226324081421,-0.166103914380074,129.276412963867,0.0553007423877716,0.568817615509033,-0.0291747413575649,0.0,3.71399998664856,9.14285714285714,-0.0144477123394608,0.0,8.69213008880615,0.0,0.0426643118262291,0.0287320986390114
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,108.368156433105,0.643164932727814,74.0619983673096,33.5376968383789,14.0030765533447,24.237,1.0,0.0,1.0816,2.14247751235962,3.777024269104,-0.264029264450073,105.206214904785,0.0791397169232368,0.079185962677002,-0.0437007546424866,6.0,-0.0410000011324883,1.33333333333333,0.000813454913441092,0.0,3.33396482467651,0.0,3.66515734429029e-10,0.00331744039431214
InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,244.532669067383,0.59903472661972,74.0619983673096,20.2337913513184,14.0090990066528,29.4141,1.0,0.0,0.4185,4.53242158889771,6.00088024139404,-0.363880604505539,56.5705261230469,0.0296331718564034,2.40560102462769,-0.0120891109108925,0.0,1.35300004482269,5.33333333333333,-0.00252518872730434,0.0,4.40577745437622,0.0,0.0984782353043556,-0.000196016000700183
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InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,177.94270324707,0.49431374669075,124.097996711731,47.6949081420898,15.9949169158936,42.1018,0.0,0.0,2.3447,6.92669820785522,8.73444652557373,-0.360424399375916,116.220359802246,0.0561559088528156,0.221276164054871,-0.0182655863463879,7.0,2.37100005149841,2.6508875739645,-0.011628333479166,7.00378656387329,6.17082834243774,2.0,0.0519233606755733,-0.000778950634412467
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InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,57.3576278686523,0.359549582004547,209.010994911194,114.026565551758,34.9701538085938,56.4768,2.0,0.0,3.9914,8.29017543792725,10.34983253479,-0.348026484251022,224.865325927734,0.186987280845642,2.88490223884583,-0.0831747055053711,9.0,2.10400009155273,3.32409972299169,-0.00109663745388389,7.57937431335449,8.60137176513672,3.0,0.0458736903965473,-0.022501839324832
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InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,413.963775634766,0.379638344049454,146.127996444702,33.7740020751953,14.0091018676758,57.1161,1.0,0.0,2.7591,17.9280624389648,19.3941764831543,-0.363888680934906,62.6336364746094,0.0296331718564034,10.7518405914307,-0.0120891109108925,0.0,4.76700019836426,11.1111111111111,-0.00252518872730434,0.0,8.64841842651367,0.0,0.0309808291494846,-0.000196016044355929
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InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,,,208.131995201111,,22.9897708892822,54.7597,5.0,0.0,1.6093,,,-0.347115010023117,,0.482461780309677,,-0.325257003307343,8.0,3.06900000572205,2.48828125,0.316541910171509,4.22385740280151,9.44855976104736,0.0,,-0.429565012454987
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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%2C1H3,322.474700927734,0.330033451318741,174.13799571991,48.0409469604492,15.9949178695679,60.4914,1.0,0.0,3.2279,18.1284694671631,19.6839828491211,-0.345477998256683,94.0806198120117,0.157955780625343,2.20017886161804,-0.0744699761271477,8.0,3.05200004577637,5.48096885813149,-0.00885760132223368,6.27247476577759,8.83053398132324,2.0,0.0146984504535794,0.00143634167034179
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InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,173.73713684082,0.253748625516891,148.072996139526,42.3081169128418,15.9979219436646,37.883,4.0,0.0,0.5027,10.2647762298584,11.7214794158936,-0.316491395235062,108.357009887695,0.566212594509125,0.311363995075226,-0.290453940629959,3.0,1.18900001049042,6.4,0.0839902088046074,3.0,6.75431346893311,0.0,0.0469871535897255,-0.320293962955475
InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,77.0226211547852,0.361336678266525,140.10099697113,50.628849029541,15.9949178695679,40.0908,2.0,0.0,1.27568,4.64422512054443,7.51774501800537,-0.34372866153717,141.010391235352,0.240013897418976,0.831196904182434,-0.0934025794267654,9.0,0.25,1.97530864197531,-0.00152873003389686,4.52174520492554,6.41899108886719,4.0,0.0219599436968565,-0.0877346470952034
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%29,130.964141845703,0.212690114974976,208.131995201111,86.5078201293945,15.9987077713013,56.702,5.0,0.0,1.7368,6.30538368225098,9.93048667907715,-0.369982093572617,177.796112060547,0.408514052629471,0.0541492886841297,-0.299252420663834,8.0,3.06900000572205,3.02972651605232,0.287437975406647,4.6288104057312,9.89577293395996,0.0,0.139296501874924,-0.339144915342331
InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,261.681976318359,0.333715349435806,138.104996681213,51.9301872253418,15.9949178695679,47.453,2.0,1.0,2.045,5.96905422210693,9.57144069671631,-0.284615844488144,108.490211486816,0.214923158288002,2.99255394935608,-0.170691668987274,3.0,2.31599998474121,6.4,0.102688163518906,0.0,7.675452709198,0.0,0.0803267881274223,-0.0304331202059984
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InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,224.675964355469,0.315648287534714,178.125995635986,58.5192451477051,15.9959211349487,57.0553,2.0,1.0,2.0509,7.13352394104004,10.47767162323,-0.359939008951187,123.87149810791,0.274909675121307,0.524320781230927,-0.105018384754658,10.0,2.15799999237061,2.99432892249527,-0.00693767517805099,8.5840425491333,8.52628993988037,3.0,0.0575496666133404,-0.100969031453133
InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,68.9741592407227,0.465333878993988,110.094997406006,38.198314666748,14.0499572753906,35.894,1.0,0.0,1.86668,3.4072277545929,5.8765287399292,-0.423144727945328,122.027770996094,0.0959816724061966,2.85238313674927,-0.0282039176672697,8.0,1.48199999332428,1.70414201183432,-0.0172173585742712,5.67623996734619,5.25661468505859,2.0,0.0166981816291809,0.00482364930212498
InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,188.838577270508,0.230910569429398,136.200000762939,27.8000392913818,31.973072052002,45.454,0.0,0.0,3.1846,5.59643411636353,7.83734178543091,-0.135899320244789,79.7894515991211,0.0211567878723145,1.65276730060577,0.0001715820399113,0.0,2.87599992752075,7.2,-0.0134859783574939,0.0,7.27469635009766,0.0,0.119970999658108,-0.000799812085460871
InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,80.8404998779297,0.379434138536453,114.082997322083,43.5824394226074,15.9949169158936,35.8995,2.0,0.0,1.57,4.65147495269775,6.50589799880981,-0.344698697328568,128.785415649414,0.0980260223150253,1.26832640171051,-0.0554384179413319,9.0,1.38800001144409,2.0,0.00853497348725796,4.74510288238525,4.83396482467651,1.0,6.15973749518162e-06,-0.00204255152493715
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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%2C1-2H3,281.505706787109,0.190817102789879,256.171993255615,101.821151733398,15.9979305267334,76.823,4.0,0.0,3.6004,17.7034721374512,22.0387954711914,-0.312786787748337,165.978012084961,0.543883979320526,0.0384944416582584,-0.370086222887039,12.0,3.43499994277954,7.02551020408163,0.168585374951363,11.9879331588745,12.1850347518921,2.0,0.0796099454164505,-0.0214339457452297
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,227.130020141602,0.471505552530289,76.0579986572266,9.65576362609863,14.0082683563232,23.3247,2.0,0.0,0.7181,2.82002735137939,4.40127944946289,-0.330045133829117,32.9511833190918,0.126900359988213,0.118542492389679,-0.0846203714609146,0.0,-0.174999997019768,0.979591836734694,0.0128357857465744,1.0,3.99156379699707,0.0,0.121291793882847,0.00833440199494362
InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,176.853668212891,0.546760857105255,98.0839977264404,19.2827243804932,14.0142478942871,33.615,1.0,0.0,1.644,4.49176216125488,6.26408052444458,-0.324549853801727,63.4721832275391,0.0777793452143669,0.0711288899183273,-0.0330088958144188,6.0,0.39300000667572,1.8,-0.0127048436552286,3.04182171821594,4.96372127532959,1.0,0.0698928311467171,0.00502702174708247
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InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,49.9210205078125,0.532572686672211,165.976997375488,55.388111114502,78.9183349609375,38.5544,1.0,0.0,2.0313,3.45694637298584,5.32074499130249,-0.302464962005615,154.402374267578,0.0304300915449858,0.434808373451233,-0.00926522258669138,7.0,1.07700002193451,1.8,-0.00133987504523247,5.65685415267944,5.85071229934692,2.0,0.0016233311034739,-0.000647097884211689
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InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,72.2866058349609,0.326332598924637,152.13399887085,65.6666488647461,31.972677230835,43.6968,2.0,0.0,1.2432,4.55273866653442,8.34930324554443,-0.32415696978569,164.026977539062,0.279083609580994,0.946145296096802,-0.215917870402336,6.0,1.63300001621246,5.53086419753086,0.0902719870209694,0.0,6.97463417053223,0.0,0.0283920206129551,0.0347242802381516
InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,-48.5039253234863,0.298063278198242,169.080994606018,80.1368255615234,19.0012531280518,36.8315,1.0,1.0,2.5179,4.3274097442627,6.74043083190918,-0.297420918941498,212.66389465332,0.399866342544556,3.67834043502808,-0.233165442943573,8.0,1.52100002765656,2.77777777777778,0.0451923012733459,6.26120090484619,5.92889308929443,2.0,0.0199876073747873,0.0262911561876535
InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,-16.264778137207,0.534971296787262,123.517996788025,57.4187507629395,34.9693794250488,33.1168,0.0,0.0,2.0456,2.7960798740387,4.82637166976929,-0.358384728431702,173.55339050293,0.0881220549345016,1.46168100833893,-0.0187772326171398,7.0,1.31200003623962,1.48760330578512,-0.0415751188993454,4.29827976226807,4.89050817489624,2.0,3.77002817852912e-10,0.0168833639472723
InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,278.160278320312,0.154963120818138,120.109996795654,58.7928009033203,12.2100791931152,48.096,0.0,2.0,3.699,12.7035465240479,14.0391998291016,-0.306948035955429,115.479446411133,0.0027289274148643,0.599385619163513,-0.000875590892974287,2.0,5.2979998588562,9.14285714285714,-0.000432746193837374,0.0,6.81155490875244,0.0,0.0427185036242008,-1.97048047994031e-05
InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,256.815185546875,0.35540983080864,140.096996307373,25.3541126251221,15.9959192276001,43.162,2.0,1.0,2.0483,7.00981187820435,9.077317237854,-0.308971345424652,65.4078674316406,0.267305880784988,0.961772501468658,-0.174462333321571,5.0,2.36100006103516,3.26530612244898,0.0612367428839207,5.14491653442383,6.71383762359619,0.0,0.086790569126606,-0.0104256104677916
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%2C1-3H3,236.296829223633,0.265791296958923,236.184993743896,92.9684524536133,16.0060272216797,77.0455,1.0,1.0,4.5889,13.4920330047607,16.902307510376,-0.380548357963562,164.474411010742,0.255403369665146,7.46218490600586,-0.105805061757565,15.0,3.33800005912781,4.5,-0.0223246999084949,13.3479442596436,11.5126485824585,4.0,0.0830444917082787,0.0119964824989438
InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,244.854568481445,0.432473361492157,104.063997268677,18.9674243927002,16.0060253143311,31.541,2.0,0.0,1.3496,6.32286167144775,8.052978515625,-0.339880079030991,53.8116683959961,0.270854264497757,0.35319247841835,-0.165358111262321,3.0,1.59099996089935,7.2,0.0505840703845024,1.04004192352295,5.43781709671021,0.0,0.0672339573502541,-0.0157024636864662
InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,-2.97342753410339,0.392114788293839,139.516996383667,65.611083984375,34.9688529968262,34.7816,0.0,0.0,1.7512,2.9736659526825,5.2667670249939,-0.382623672485352,181.867889404297,0.148981004953384,0.417186796665192,-0.0269017349928617,8.0,1.6599999666214,1.70414201183432,-0.0489269830286503,5.85380077362061,5.26037120819092,3.0,2.33963914908486e-09,-0.0059116818010807
InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,146.729431152344,0.494645655155182,98.0839977264404,26.4867706298828,14.003077507019,35.1681,1.0,0.0,0.4285,4.15586137771606,6.06252098083496,-0.326125860214233,84.1024932861328,0.0343494042754173,0.220430254936218,-0.0175299253314734,6.0,0.526000022888184,1.8,-0.000353250652551651,3.96540641784668,4.67120838165283,1.0,0.0600042417645454,0.000638590950984508
InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,238.535598754883,0.58131068944931,100.0759973526,22.2586669921875,15.9949159622192,35.6828,1.0,0.0,1.6593,3.74582862854004,6.1277003288269,-0.391967982053757,61.549991607666,0.0750840380787849,0.403352022171021,-0.0243248660117388,0.0,1.69400000572205,2.8125,-0.011153245344758,0.0,6.17926454544067,0.0,0.177841231226921,-0.00209324085153639
InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,169.042617797852,0.466913968324661,64.0469989776611,25.1536922454834,14.00927734375,24.3732,2.0,0.0,-2.1413,1.73914122581482,3.57967972755432,-0.361530423164368,77.5842819213867,0.0633089244365692,2.21206140518188,-0.0145403733476996,0.0,-0.882000029087067,4.0,-0.031295120716095,1.0,3.43915748596191,0.0,0.214350298047066,0.01418103184551
InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,134.487731933594,0.258083432912827,188.166997909546,51.4775657653809,31.9742794036865,47.5494,4.0,0.0,0.2478,6.22915744781494,9.14443302154541,-0.280368059873581,130.29638671875,0.38701993227005,0.584613144397736,-0.213902652263641,8.0,-0.247999995946884,2.08333333333333,0.154560446739197,4.30176639556885,8.55698871612549,0.0,0.0758935287594795,-0.3128522336483
InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,-71.013671875,0.454972088336945,170.981995582581,82.2953262329102,34.9701538085938,41.8495,1.0,1.0,2.8059,3.64815092086792,5.71925735473633,-0.297331571578979,221.377700805664,0.191833645105362,3.0723078250885,-0.0621572472155094,8.0,1.58399999141693,1.99111111111111,0.00090843508951366,7.30836629867554,6.48543643951416,3.0,2.40792815020541e-07,-0.0639977529644966
InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,196.609786987305,0.472192406654358,126.093997001648,34.3335838317871,15.9949169158936,39.6438,2.0,0.0,1.0065,6.67514133453369,8.3606653213501,-0.395720273256302,90.7859497070312,0.163015842437744,1.32549166679382,-0.0769496932625771,6.0,-0.381000012159348,3.11111111111111,0.00411953218281269,4.19535875320435,5.8251485824585,1.0,0.0607688538730145,-0.00846162531524897
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,22.8009757995605,0.704080760478973,82.9169979095459,36.1957511901855,16.0059242248535,16.573,1.0,2.0,1.4215,2.00464487075806,2.83372569084167,-0.382195264101028,128.948806762695,0.137713983654976,0.166790559887886,-0.0556201115250587,4.0,0.293000012636185,0.0,-0.0122001171112061,0.0,2.27005553245544,0.0,3.28833743878931e-06,-0.00103676482103765
InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,139.559204101562,0.355240732431412,136.200000762939,42.7222747802734,31.973072052002,45.998,0.0,0.0,2.4926,4.12864780426025,6.82339000701904,-0.161834090948105,115.371421813965,0.0553488358855247,3.64733600616455,-0.0290999952703714,0.0,2.99799990653992,7.2,-0.0148008465766907,0.0,7.27791690826416,0.0,0.117497131228447,0.029118612408638
InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,198.29118347168,0.487601637840271,102.071997642517,39.2478942871094,15.9979429244995,36.1315,2.0,0.0,-1.0966,3.16524577140808,6.07497835159302,-0.419832170009613,99.0253448486328,0.183996796607971,0.0792422518134117,-0.0877182856202126,0.0,0.200000002980232,3.6734693877551,-0.0672216787934303,0.0,5.72285413742065,0.0,0.137998476624489,0.094958208501339
InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,-47.6620826721191,0.365022003650665,137.068996429443,88.9241256713867,18.998405456543,35.222,0.0,0.0,2.2571,3.45567631721497,5.38469791412354,-0.275414705276489,223.112213134766,0.12105143815279,0.667652428150177,-0.0167280063033104,9.0,2.72399997711182,2.28571428571429,-0.0118653699755669,5.65685415267944,4.95107555389404,2.0,2.9413119051469e-08,0.000860255968291312
InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,160.214416503906,0.644374489784241,88.0649976730347,24.0272674560547,15.9949159622192,30.136,1.0,0.0,1.6215,2.39855337142944,4.7489333152771,-0.29891049861908,76.6422653198242,0.119342818856239,1.69598531723022,-0.0247023515403271,1.0,0.931999981403351,2.66666666666667,-0.0298556350171566,0.0,5.40824842453003,0.0,0.246186017990112,-0.00511342333629727
InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,342.716369628906,0.246498793363571,196.116994857788,55.918815612793,15.99928855896,56.1025,1.0,0.0,1.915,6.14891386032104,10.5600671768188,-0.372974097728729,102.204689025879,0.590838313102722,0.293655604124069,-0.282817363739014,11.0,1.3309999704361,2.76543209876543,-0.110988728702068,5.08567523956299,9.28769397735596,4.0,0.10562202334404,0.165453568100929
InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,416.268402099609,0.35413259267807,172.141995429993,44.6826553344727,16.0059261322021,62.525,1.0,0.0,4.4963,23.2888069152832,24.7533321380615,-0.385165482759476,78.0627670288086,0.121041655540466,7.61649608612061,-0.0234891343861818,1.0,5.55900001525879,13.0909090909091,-0.0351925380527973,2.20812511444092,9.97931575775146,0.0,0.0247193071991205,-0.00172985868994147
InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,264.341796875,0.187427252531052,72.0659980773926,19.459285736084,12.1100749969482,29.816,0.0,0.0,2.5866,5.85296583175659,7.06001758575439,-0.170505166053772,52.6450424194336,0.0,1.10124039649963,0.0,0.0,3.75399994850159,5.33333333333333,0.0,0.0,4.8284273147583,0.0,0.0662573352456093,0.0
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InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,155.501052856445,0.217999920248985,206.161997795105,79.06396484375,31.972677230835,56.7168,4.0,0.0,0.3115,7.2518515586853,11.3830013275146,-0.324189305305481,163.716110229492,0.500825941562653,0.283662766218185,-0.35731640458107,9.0,0.953999996185303,5.48096885813149,0.0755857601761818,0.0,9.33009624481201,0.0,0.0916370451450348,0.117517948150635
InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,7.95774412155151,0.311814188957214,254.041995048523,116.042449951172,78.9183349609375,61.8115,2.0,0.0,3.0751,7.51139736175537,10.1470565795898,-0.325216621160507,238.894729614258,0.220968261361122,0.845848083496094,-0.0819059908390045,14.0,0.896000027656555,2.98224852071006,-0.0102900052443147,12.6136083602905,9.43822479248047,3.0,0.112866051495075,-0.0587615855038166
InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,219.453338623047,0.493609577417374,136.108996391296,21.393497467041,15.9949169158936,44.236,1.0,0.0,2.4017,2.15509128570557,5.85132074356079,-0.29856139421463,62.2124290466309,0.118140250444412,0.939542472362518,-0.0253007356077433,1.0,2.12700009346008,0.665972944849116,-0.0258152820169926,3.96540641784668,7.6069188117981,0.0,0.304107397794724,-0.00740462262183428
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,48.2896842956543,0.526972889900208,86.072998046875,62.0097389221191,14.003077507019,30.8544,1.0,0.0,1.2688,3.11506819725037,4.97105169296265,-0.302463263273239,164.422943115234,0.0153829231858253,0.0427248887717724,-0.00502963690087199,7.0,0.535000026226044,1.5,-0.00247410940937698,3.04182171821594,3.96410155296326,1.0,0.00177269522100687,-0.000180991701199673