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

SMILES,PNSA-2,FPSA-1,PNSA-3,DPSA-1,WNSA-1,DPSA-2,WNSA-2,TPSA,apol,DPSA-3,FPSA-3,bpol,WPSA-1,RNCG,THSA,RPCG,nHBAcc,RHSA,FNSA-1,nHBDon,FNSA-2,PNSA-1,PPSA-1
InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,-61.1007957458496,0.823931813240051,-7.33370161056519,278.749542236328,32.5943260192871,347.029174804688,-26.2892036437988,12.1344013214111,34.8890686035156,20.1321620941162,0.0297459028661251,20.110933303833,152.529006958008,0.374400407075882,418.125213623047,0.153885245323181,1.0,0.971797466278076,0.176068171858788,1.0,-0.142009139060974,75.7550201416016,354.504577636719
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,-80.3437576293945,0.557313501834869,-8.87334156036377,41.8965072631836,59.1396179199219,181.491302490234,-29.365894317627,0.0,22.9343433380127,21.5095596313477,0.0345721170306206,8.74565601348877,74.4529190063477,0.123182572424412,365.503143310547,0.125589475035667,0.0,1.0,0.442686527967453,0.0,-0.219816878437996,161.803314208984,203.699813842773
InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,-465.941650390625,0.32757294178009,-40.5071601867676,-177.556335449219,178.257019042969,692.925170898438,-239.901107788086,33.2656707763672,42.3431358337402,54.3480491638184,0.0268821027129889,11.9388628005981,86.8379287719727,0.277961194515228,481.608062744141,0.225426197052002,1.0,0.935390651226044,0.67242705821991,1.0,-0.904962956905365,346.215026855469,168.65869140625
InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,-46.6452178955078,0.787663280963898,-12.3081769943237,245.894943237305,38.7878303527832,219.675704956055,-19.9361972808838,0.0,28.4654808044434,21.8923473358154,0.0224243216216564,19.8745193481445,143.883483886719,0.278719544410706,427.400665283203,0.0887477323412895,0.0,1.0,0.212336719036102,0.0,-0.109136983752251,90.7528533935547,336.647796630859
InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,-201.308700561523,0.483922302722931,-38.3152465820312,-12.6842460632324,80.3037948608398,390.074401855469,-79.4095993041992,121.302543640137,19.9619655609131,60.9465446472168,0.0573718659579754,7.68003511428833,75.3002777099609,0.364716380834579,273.164276123047,0.2204759567976,1.0,0.692489862442017,0.516077697277069,1.0,-0.510331153869629,203.575531005859,190.89128112793
InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,-366.845520019531,0.508927285671234,-44.1714363098145,7.85490608215332,95.0443572998047,747.028991699219,-161.38883972168,140.969772338867,33.7275161743164,59.7260093688965,0.0353563837707043,16.7164840698242,98.500015258789,0.204258933663368,298.967010498047,0.218649342656136,5.0,0.679568111896515,0.491072684526443,2.0,-0.833859622478485,216.040939331055,223.895843505859
InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,-112.863876342773,0.635697185993195,-19.6357536315918,107.817512512207,57.4962310791016,309.807861328125,-44.8377075195312,40.5409622192383,23.3099308013916,34.8569221496582,0.0383141823112965,10.9320697784424,100.329154968262,0.461772978305817,356.731475830078,0.27928751707077,0.0,0.89795172214508,0.364302814006805,1.0,-0.284096926450729,144.727462768555,252.544982910156
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,-152.735397338867,0.663289427757263,-31.1789436340332,130.405136108398,53.6871032714844,453.6103515625,-60.9882698059082,104.399490356445,24.9139308929443,50.5382194519043,0.0484822206199169,13.8060703277588,105.758750915527,0.315129160881042,294.9072265625,0.192031294107437,1.0,0.738548099994659,0.336710572242737,1.0,-0.38250145316124,134.450790405273,264.855926513672
InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,-24.440710067749,0.868328511714935,-12.993616104126,227.547302246094,12.563325881958,185.618804931641,-7.54953527450562,65.2757034301758,19.3635158538818,27.2209663391113,0.0460593290627003,13.118483543396,82.8508224487305,0.653121173381805,243.616104125977,0.349662035703659,1.0,0.78867781162262,0.131671518087387,1.0,-0.0791238471865654,40.6722526550293,268.219573974609
InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,-101.437149047852,0.550747632980347,-25.4275512695312,38.1612777709961,63.5103797912598,225.791015625,-38.1394309997559,47.1894798278809,18.63596534729,43.5049133300781,0.0480792708694935,6.84403514862061,77.8586654663086,0.495194613933563,328.80126953125,0.249291017651558,1.0,0.87449300289154,0.449252367019653,0.0,-0.269786268472672,168.914733886719,207.076019287109
InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,-142.87663269043,0.546557664871216,-12.1056728363037,44.4424743652344,103.294242858887,315.093292236328,-68.192756652832,0.0,33.5879287719727,28.041934967041,0.0333894640207291,13.2120704650879,124.505935668945,0.0934474021196365,477.2841796875,0.0952422767877579,0.0,1.0,0.453442335128784,0.0,-0.299353390932083,216.420852661133,260.863311767578
InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,-38.100887298584,0.727529883384705,-9.61184978485107,146.575653076172,28.2686939239502,139.835098266602,-12.2723722457886,26.5955448150635,16.3275508880615,21.2069396972656,0.0359981954097748,8.97244930267334,75.4810028076172,0.607515275478363,295.506439208984,0.192901566624641,1.0,0.91743129491806,0.272470116615295,0.0,-0.118288263678551,87.7631759643555,234.338821411133
InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,,24.5243434906006,,,10.4856557846069,,,,,0.0,,,1.0,,,
InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,-114.795799255371,0.695673584938049,-20.577657699585,150.515655517578,45.0172119140625,377.212738037109,-44.1515007019043,89.2813873291016,22.3519306182861,43.7430610656738,0.0602310448884964,12.8480701446533,102.906890869141,0.401069730520248,295.32763671875,0.213947087526321,1.0,0.767864584922791,0.304326415061951,1.0,-0.298474013805389,117.046684265137,267.562347412109
InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,-332.171936035156,0.847613751888275,-25.6652050018311,572.498413085938,103.333312988281,2179.802734375,-273.533325195312,83.8809127807617,66.9289245605469,54.451602935791,0.0349574722349644,62.5690727233887,574.76806640625,0.143050521612167,739.588195800781,0.171554133296013,7.0,0.898137152194977,0.152386233210564,0.0,-0.403381198644638,125.4853515625,697.983764648438
InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,-114.887886047363,0.718360483646393,-24.3278141021729,166.101821899414,40.7412452697754,407.92529296875,-43.6962928771973,73.8456954956055,24.9139308929443,42.3319816589355,0.0473372079432011,15.7220697402954,103.916175842285,0.325333058834076,306.492858886719,0.142002567648888,1.0,0.805842220783234,0.281639516353607,0.0,-0.302067428827286,107.118370056152,273.220184326172
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,-202.604293823242,0.0,-33.7673797607422,-305.882202148438,93.5639266967773,202.604293823242,-61.9730491638184,0.0,16.6000003814697,33.7673797607422,0.0,2.51999998092651,0.0,0.16666667163372,305.882202148438,0.5,0.0,1.0,1.0,0.0,-0.662360489368439,305.882202148438,0.0
InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,-191.125289916992,0.487677395343781,-33.1426010131836,-7.38924694061279,46.0551147460938,373.056518554688,-57.3040504455566,102.555549621582,17.1643447875977,42.3027267456055,0.0305516310036182,13.557656288147,43.8396339416504,0.308400213718414,197.268981933594,0.268788844347,1.0,0.657948076725006,0.512322604656219,1.0,-0.637457132339478,153.606887817383,146.217636108398
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,-142.414169311523,0.750162363052368,-9.38459873199463,304.818481445312,92.7334518432617,570.026916503906,-86.7645874023438,9.5335636138916,43.2050323486328,22.227668762207,0.021080432459712,26.236967086792,278.441436767578,0.3845494389534,599.707702636719,0.232796147465706,0.0,0.984351754188538,0.249837622046471,1.0,-0.233756601810455,152.211380004883,457.029876708984
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,-113.357055664062,0.596186757087708,-25.6283340454102,60.4768218994141,39.9087104797363,280.716552734375,-35.6362609863281,119.217796325684,16.164758682251,46.9396057128906,0.0677900314331055,6.559241771698,58.9209175109863,0.400645881891251,195.154006958008,0.244030743837357,0.0,0.620774507522583,0.40381321310997,2.0,-0.360582768917084,126.947486877441,187.42431640625
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,-248.538879394531,0.362574934959412,-39.3193550109863,-105.88557434082,94.6042709350586,389.910736083984,-95.7491989135742,83.8319854736328,21.9159641265869,55.9461631774902,0.0431586727499962,6.30603504180908,53.8120269775391,0.340445816516876,301.416381835938,0.216835856437683,2.0,0.78239494562149,0.637425065040588,2.0,-0.645139396190643,245.566970825195,139.681396484375
InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,-654.461791992188,0.540773212909698,-57.6117134094238,50.6947364807129,177.477325439453,1425.13854980469,-406.857299804688,211.626220703125,48.9206886291504,84.8470153808594,0.0438101068139076,23.2393112182617,208.992568969727,0.168771281838417,410.040802001953,0.118887647986412,4.0,0.659582674503326,0.459226787090302,2.0,-1.05275297164917,285.486145019531,336.180877685547
InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,-58.2031211853027,0.458129912614822,-28.3723487854004,-21.5539436340332,35.8988761901855,107.411582946777,-14.9809417724609,62.7336769104004,8.13358592987061,40.9947242736816,0.0490397550165653,3.26641392707825,30.3510913848877,0.624770998954773,194.657012939453,0.346915006637573,1.0,0.756270587444305,0.5418701171875,0.0,-0.226127535104752,139.472320556641,117.91837310791
InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,-309.741943359375,0.474420130252838,-48.1768493652344,-19.786994934082,78.6216506958008,589.333740234375,-119.798599243164,265.552825927734,19.9619655609131,80.0011138916016,0.0822823494672775,8.70203495025635,70.9686584472656,0.214274138212204,121.21622467041,0.202936232089996,5.0,0.313407242298126,0.525579869747162,2.0,-0.800844609737396,203.278030395508,183.491027832031
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,-120.444030761719,0.66614705324173,-15.2700281143188,137.446029663086,57.1181869506836,360.769683837891,-49.8189849853516,62.6182823181152,28.5899295806885,38.5101127624512,0.0561859980225563,10.9320697784424,113.969665527344,0.412481009960175,351.009399414062,0.249726191163063,0.0,0.848611950874329,0.33385294675827,1.0,-0.29118949174881,138.0908203125,275.536865234375
InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,-159.790817260742,0.856647491455078,-8.23692893981934,422.952514648438,50.402271270752,1114.67065429688,-94.7489166259766,15.7203330993652,46.5249977111816,27.3608226776123,0.0322517938911915,41.3470039367676,301.194488525391,0.186859801411629,577.235595703125,0.0904548093676567,5.0,0.973488211631775,0.143352493643761,0.0,-0.269481778144836,85.001708984375,507.954223632812
InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,-72.9094009399414,0.719549536705017,-17.1467247009277,162.957382202148,38.6259498596191,259.972503662109,-27.0579605102539,47.1894798278809,26.4035167694092,30.7056045532227,0.0365352667868137,14.0764837265015,99.102294921875,0.424511551856995,323.928070068359,0.213705137372017,1.0,0.872844934463501,0.280450463294983,0.0,-0.196459054946899,104.080085754395,267.037475585938
InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,-50.1689796447754,0.757081091403961,-15.7837009429932,185.256408691406,31.5360679626465,206.525619506836,-18.0762519836426,43.0885238647461,22.4571018218994,24.8436260223389,0.0251449923962355,16.2628974914551,98.2853088378906,0.527802407741547,317.218811035156,0.214147835969925,1.0,0.880411744117737,0.242918908596039,0.0,-0.139239400625229,87.5254669189453,272.781860351562
InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,-165.341506958008,0.807421863079071,-15.3974161148071,361.246520996094,66.4790496826172,858.568481445312,-97.1450881958008,35.0815505981445,47.5338249206543,32.824764251709,0.029661450535059,30.5661754608154,278.7265625,0.238273590803146,552.46044921875,0.149945616722107,2.0,0.940290987491608,0.192578122019768,1.0,-0.281412243843079,113.147743225098,474.394256591797
InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,-32.9122085571289,0.701167285442352,-13.0929861068726,147.099349975586,39.9461441040039,110.135894775391,-12.0331792831421,0.0,16.091136932373,20.8038558959961,0.0210901666432619,11.1288633346558,93.7277908325195,0.475564211606979,365.614471435547,0.151424869894981,0.0,1.0,0.298832684755325,0.0,-0.0900188907980919,109.257553100586,256.356903076172
InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,-72.6725463867188,0.824692785739899,-15.4058713912964,292.406921386719,35.5442924499512,414.543914794922,-32.7231712341309,54.2820243835449,28.1126880645752,30.2986946105957,0.0330744013190269,20.3653125762939,167.210006713867,0.339177906513214,396.000427246094,0.309940248727798,2.0,0.87944895029068,0.175307229161263,0.0,-0.161393240094185,78.9377670288086,371.344696044922
InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,-47.3942527770996,0.874983847141266,-11.0162324905396,290.562805175781,18.7655353546143,379.105041503906,-18.3621311187744,31.4846496582031,34.4694442749023,25.2046184539795,0.036621455103159,22.7305545806885,131.339370727539,0.332225292921066,355.949096679688,0.121431134641171,2.0,0.918735384941101,0.125016137957573,2.0,-0.122328661382198,48.4354705810547,338.998260498047
InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,-211.945053100586,0.541686177253723,-26.9592189788818,41.3953666687012,112.985336303711,462.445281982422,-105.233222961426,109.751564025879,28.3703441619873,48.5325965881348,0.043449878692627,13.0676555633545,133.538619995117,0.332711577415466,386.760223388672,0.132301107048988,0.0,0.778954744338989,0.458313822746277,0.0,-0.426868110895157,227.558212280273,268.953582763672
InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,-37.7726173400879,0.779765188694,-17.8837585449219,203.831756591797,29.2268714904785,171.510665893555,-13.7602167129517,53.3409118652344,16.2699298858643,31.3438186645508,0.0369486734271049,11.8900699615479,103.480903625488,0.64323902130127,310.949859619141,0.254211097955704,1.0,0.853576004505157,0.220234811306,0.0,-0.103688098490238,80.2295074462891,284.061279296875
InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,-150.668548583984,0.624304294586182,-21.1150398254395,98.7098236083984,59.2276840209961,401.038757324219,-59.8228149414062,29.5919284820557,25.3539295196533,35.2902679443359,0.0357014499604702,13.4440698623657,98.4203338623047,0.34218618273735,367.457214355469,0.145012110471725,1.0,0.925470352172852,0.375695705413818,1.0,-0.379470765590668,149.169662475586,247.879486083984
InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,-74.2506637573242,0.74136483669281,-14.5087862014771,241.995147705078,64.9969177246094,287.086517333984,-37.2222785949707,0.0,31.8822746276855,26.5757675170898,0.024071104824543,24.2377262115479,186.310455322266,0.287759810686111,501.3056640625,0.0660388022661209,0.0,1.0,0.258635133504868,0.0,-0.148114547133446,129.655258178711,371.650421142578
InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,-39.5656204223633,0.564815044403076,-16.0580043792725,47.5525207519531,58.561164855957,90.9167861938477,-14.5139579772949,0.0,12.9975509643555,22.1106758117676,0.0164998173713684,8.94244861602783,76.0049819946289,0.578054189682007,366.832580566406,0.184007868170738,0.0,1.0,0.435184985399246,0.0,-0.107857428491116,159.640029907227,207.19255065918
InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,-10.1915864944458,0.894892811775208,-1.69859778881073,241.743225097656,9.84742736816406,96.963722229004,-3.11951398849487,0.0,18.5615158081055,8.92960834503174,0.023624025285244,13.118483543396,83.841926574707,0.16666667163372,306.087158203125,0.0833333358168602,0.0,1.0,0.105107218027115,0.0,-0.0332963541150093,32.1719703674316,273.915191650391
InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,-34.9453010559082,0.675129532814026,-19.0110473632812,119.940933227539,38.094841003418,107.566886901855,-11.9664907455444,62.9103927612305,9.7139654159546,28.321756362915,0.0271897204220295,6.12603521347046,79.1668014526367,0.836042761802673,279.524475097656,0.36570930480957,1.0,0.816285073757172,0.324870437383652,0.0,-0.102049484848976,111.246971130371,231.187911987305
InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,-133.736404418945,0.467051714658737,-26.8737049102783,-21.5868396759033,57.1922721862793,250.936920166016,-43.8102531433105,90.0400466918945,15.5491724014282,43.1123580932617,0.0495705604553223,6.11282777786255,50.1207122802734,0.46602588891983,237.54655456543,0.284510135650635,1.0,0.725141227245331,0.532948315143585,1.0,-0.408247470855713,174.586715698242,152.999877929688
InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,-122.204727172852,0.725428819656372,-14.3232946395874,216.636703491211,63.3928298950195,445.074859619141,-58.7192649841309,35.2266044616699,34.357479095459,27.3162460327148,0.0270405281335115,21.522518157959,167.486587524414,0.296509265899658,445.272521972656,0.252203226089478,2.0,0.926687479019165,0.274571180343628,0.0,-0.254328727722168,131.931213378906,348.567932128906
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,-13.6542797088623,0.901922941207886,-5.56589269638062,229.634002685547,8.00376510620117,139.21989440918,-3.90060710906982,13.2996301651001,17.603515625,14.2615995407104,0.0304397791624069,15.0344839096069,73.6031265258789,0.77616161108017,272.369567871094,0.123332180082798,1.0,0.953443944454193,0.0980770736932755,0.0,-0.0477975197136402,28.017599105835,257.651611328125
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-,-190.88037109375,0.603972434997559,-21.2371616363525,96.8548889160156,85.9156112670898,481.987609863281,-88.906723022461,72.844482421875,30.7899303436279,45.4359245300293,0.0519541017711163,12.2520704269409,131.027908325195,0.348272353410721,392.927459716797,0.210458964109421,2.0,0.843604803085327,0.396027565002441,1.0,-0.409815102815628,184.458526611328,281.313415527344
InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,-76.3337783813477,0.46046644449234,-25.1774272918701,-23.8192291259766,48.9646186828613,141.481063842773,-22.9958095550537,0.0,15.4007577896118,32.8231201171875,0.0253796093165874,7.39924192428589,41.7889938354492,0.359045296907425,301.25341796875,0.152107939124107,0.0,1.0,0.53953355550766,0.0,-0.253387272357941,162.536315917969,138.717086791992
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,-239.59684753418,0.80346131324768,-26.0102996826172,378.882202148438,76.5931091308594,1219.08251953125,-149.572570800781,92.8135681152344,44.5110664367676,46.2731132507324,0.0324585326015949,36.6909332275391,313.117004394531,0.166259571909904,531.4541015625,0.140999615192413,6.0,0.851324081420898,0.196538656949997,0.0,-0.383804678916931,122.692733764648,501.574920654297
InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,-4.24252462387085,0.97000139951706,-0.451775252819061,300.559265136719,3.06692290306091,141.424118041992,-1.35651731491089,0.0,28.2686882019043,9.0531063079834,0.0269007664173841,17.4913120269775,99.1686325073242,0.106487363576889,319.742950439453,0.0676003396511078,0.0,1.0,0.0299985930323601,0.0,-0.0132685471326113,9.59183883666992,310.151123046875
InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,-86.3062973022461,0.730393588542938,-31.2094211578369,208.18196105957,55.0320510864258,320.119598388672,-38.9928741455078,118.222061157227,24.28151512146,51.569694519043,0.0450651608407497,14.4384841918945,149.087905883789,0.370631188154221,333.574310302734,0.162536129355431,2.0,0.738328874111176,0.269606441259384,0.0,-0.191029205918312,121.807205200195,329.989166259766
InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,-157.197769165039,0.435620367527008,-31.9364204406738,-55.1141548156738,103.404762268066,278.531951904297,-67.2869720458984,45.16748046875,23.2427577972412,42.0882415771484,0.0237169805914164,8.3572416305542,79.8136901855469,0.451696962118149,382.872772216797,0.2481559664011,1.0,0.894478440284729,0.564379632472992,0.0,-0.367249965667725,241.577194213867,186.463043212891
InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,-48.0345993041992,0.727410018444061,-15.9110975265503,169.468231201172,37.8448905944824,176.215591430664,-17.8979320526123,46.8477325439453,19.3635158538818,23.7087993621826,0.0209275279194117,14.0764837265015,100.989601135254,0.633243381977081,325.757263183594,0.273980647325516,1.0,0.874269723892212,0.272589951753616,0.0,-0.12891560792923,101.568382263184,271.03662109375
InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,-135.679656982422,0.618647813796997,-11.4769620895386,105.598617553711,75.5202407836914,355.785675048828,-60.3786354064941,9.15970611572266,29.554723739624,29.19504737854,0.0398151390254498,12.6852769851685,122.512550354004,0.323671162128448,435.849060058594,0.16748870909214,1.0,0.97941678762436,0.381352216005325,1.0,-0.304892092943192,169.705078125,275.303680419922
InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,-60.0625267028809,0.76964271068573,-11.9978828430176,209.209167480469,34.6677856445312,260.736358642578,-23.3005218505859,54.2416496276855,24.6435165405273,27.3857803344727,0.0396658927202225,13.118483543396,115.827919006348,0.535416007041931,333.696105957031,0.324070870876312,0.0,0.860179483890533,0.230357304215431,1.0,-0.154825165867805,89.3642959594727,298.573455810547
InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,-94.457664489746,0.813638865947723,-13.0538320541382,310.204467773438,45.5755271911621,506.852813720703,-46.711669921875,16.936014175415,40.6830673217773,25.6502456665039,0.0254717469215393,33.2229347229004,198.979370117188,0.313799649477005,477.588897705078,0.213161021471024,2.0,0.965752959251404,0.186361134052277,0.0,-0.191006883978844,92.1602249145508,402.364685058594
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,-83.4080047607422,0.78360915184021,-15.1223602294922,240.331619262695,38.8472328186035,385.450744628906,-35.340145111084,57.3173675537109,32.5906867980957,34.0015029907227,0.0445575788617134,17.4913120269775,140.676239013672,0.430741906166077,366.384735107422,0.23100072145462,1.0,0.864722490310669,0.216390818357468,1.0,-0.196855291724205,91.6852493286133,332.016876220703
InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,-121.023536682129,0.630084335803986,-15.7233591079712,94.9723739624023,49.2932548522949,327.165191650391,-44.1786270141602,5.65486669540405,22.9411373138428,35.6170234680176,0.0544969737529755,11.8188629150391,83.9621276855469,0.301102817058563,359.386749267578,0.137648597359657,1.0,0.984508991241455,0.369915693998337,0.0,-0.331533521413803,135.034622192383,230.006988525391
InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,-64.5182876586914,0.745416462421417,-22.3768463134766,161.81413269043,27.669153213501,253.426788330078,-21.2699089050293,84.5641326904297,16.2767238616943,38.0621528625488,0.0475784465670586,12.6852769851685,81.0148239135742,0.51308262348175,245.1083984375,0.27290004491806,2.0,0.743490517139435,0.254583537578583,2.0,-0.19570417702198,83.92919921875,245.74333190918
InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,-23.6370391845703,0.809773743152618,-3.92860341072083,192.55908203125,18.3759288787842,124.257499694824,-7.34653377532959,0.0,17.2279300689697,13.2655267715454,0.0300409998744726,10.9320697784424,78.2244491577148,0.217903792858124,310.805999755859,0.153654783964157,0.0,1.0,0.190226256847382,0.0,-0.0760507807135582,59.1234664916992,251.682540893555
InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,-40.4680709838867,0.789494812488556,-5.84410953521729,234.657928466797,34.5773582458496,192.242614746094,-16.4012508392334,0.0,31.8822746276855,13.6207542419434,0.0191879142075777,21.9577255249023,129.681564331055,0.182692155241966,405.288696289062,0.0512381382286549,0.0,1.0,0.210505217313766,0.0,-0.0998499915003777,85.3153839111328,319.973297119141
InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,-312.34765625,0.465448826551437,-40.5289688110352,-36.9511528015137,152.848052978516,584.317565917969,-167.021957397461,67.0962066650391,34.1783447265625,62.4200630187988,0.0409385226666927,12.4596557617188,133.089126586914,0.283772706985474,467.634735107422,0.137083455920219,1.0,0.874523401260376,0.53455114364624,0.0,-0.584121108055115,285.841033935547,248.889892578125
InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,-60.0911560058594,0.801933467388153,-9.65471935272217,243.977066040039,32.3315467834473,303.388763427734,-24.2783012390137,22.0009651184082,28.7018947601318,25.7030735015869,0.0397212356328964,15.7381048202515,130.904266357422,0.402765035629272,382.023559570312,0.165264591574669,1.0,0.945545494556427,0.198066517710686,1.0,-0.148731455206871,80.0237274169922,324.000793457031
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,-307.022796630859,0.649226665496826,-33.3049736022949,163.475616455078,105.239738464355,875.273986816406,-168.169479370117,121.62565612793,39.8502731323242,53.019832611084,0.0359929203987122,25.4257259368896,194.782302856445,0.19729195535183,426.117034912109,0.17197597026825,4.0,0.777951121330261,0.350773334503174,0.0,-0.560523748397827,192.133529663086,355.609130859375
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,-265.1962890625,0.756303071975708,-30.362133026123,360.710876464844,120.670440673828,1088.2216796875,-186.613403320312,97.9892349243164,45.1846199035645,47.8821182250977,0.0248976461589336,34.1713829040527,374.49560546875,0.204083532094955,605.691101074219,0.169062048196793,4.0,0.860747516155243,0.243696928024292,0.0,-0.376870363950729,171.484741210938,532.195617675781
InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,-41.9132308959961,0.800725162029266,-14.2647228240967,215.50439453125,25.5838108062744,210.328765869141,-15.0178413391113,43.6011428833008,24.2171020507812,23.411979675293,0.0255290400236845,16.2628974914551,102.800735473633,0.510160505771637,314.706756591797,0.221254453063011,1.0,0.878313779830933,0.199274837970734,0.0,-0.116975463926792,71.4017486572266,286.906158447266
InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,-40.5985908508301,0.76815789937973,-11.8901777267456,203.812133789062,33.4819869995117,175.11311340332,-15.4283838272095,0.0,25.3718948364258,20.207612991333,0.0218866840004921,17.6881046295166,110.935211181641,0.310888767242432,380.022613525391,0.0989908128976822,0.0,1.0,0.23184210062027,0.0,-0.106832042336464,88.1052474975586,291.917388916016
InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,-101.304611206055,0.826041579246521,-15.5171566009521,362.283447265625,53.6953239440918,582.349609375,-56.2826728820801,56.7752304077148,43.2050323486328,35.5468978881836,0.0360520370304585,26.236967086792,254.972244262695,0.343831390142441,498.803375244141,0.207774221897125,0.0,0.897808849811554,0.173958420753479,1.0,-0.182340741157532,96.647575378418,458.931030273438
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,-145.583541870117,0.64979076385498,-22.7450637817383,111.652755737305,48.6448249816895,415.704437255859,-54.2583770751953,89.3884887695312,22.7851371765137,40.0567970275879,0.0464500412344933,11.158863067627,90.257339477539,0.321144431829453,283.307312011719,0.196444407105446,2.0,0.760156989097595,0.350209265947342,2.0,-0.390622973442078,130.521530151367,242.174285888672
InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,-36.7924385070801,0.730624377727509,-17.8868083953857,134.620483398438,22.9461708068848,136.584136962891,-10.7382755279541,53.9959259033203,16.2699298858643,25.4494380950928,0.025911757722497,11.8900699615479,62.236629486084,0.64710658788681,237.865005493164,0.256288975477219,1.0,0.81499433517456,0.269375622272491,0.0,-0.126061543822289,78.6202239990234,213.240707397461
InChI%3D1S%2FC17H19NO3%2Fc19-17%2818-10-4-1-5-11-18%297-3-2-6-14-8-9-15-16%2812-14%2921-13-20-15%2Fh2-3%2C6-9%2C12H%2C1%2C4-5%2C10-11%2C13H2%2Fb6-2-%2C7-3-,-280.068054199219,0.727126061916351,-29.1478519439697,295.347381591797,115.354423522949,1026.3642578125,-182.095703125,108.734336853027,46.0950660705566,60.6541442871094,0.0484575144946575,27.5409336090088,307.384521484375,0.199881196022034,541.449462890625,0.14341676235199,2.0,0.832763671875,0.272873908281326,0.0,-0.430752128362656,177.418182373047,472.765594482422
InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,-171.469085693359,0.6929771900177,-35.1317405700684,159.052749633789,52.1412086486816,558.48974609375,-70.6628341674805,113.294799804688,25.7159309387207,54.9364852905273,0.0480578169226646,15.7220697402954,117.687240600586,0.265454649925232,298.807678222656,0.160900101065636,1.0,0.725081026554108,0.3070228099823,1.0,-0.416083633899689,126.524864196777,285.577606201172
InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,-152.309020996094,0.504955470561981,-28.6977558135986,3.37054443359375,57.255012512207,307.667327880859,-51.7976760864258,86.749137878418,16.0731716156006,45.1714744567871,0.0484403185546398,6.94882822036743,58.4012756347656,0.394323974847794,253.333618164062,0.271044045686722,1.0,0.744917571544647,0.495044529438019,1.0,-0.447858691215515,168.356109619141,171.726654052734
InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,-186.261962890625,0.654926359653473,-16.6072025299072,150.556091308594,81.4700317382812,539.774475097656,-90.5038833618164,30.5222339630127,33.450309753418,39.8407173156738,0.0478158481419086,15.4676914215088,154.624588012695,0.30671900510788,455.373474121094,0.11171367764473,1.0,0.937183558940887,0.345073640346527,1.0,-0.383337318897247,167.669799804688,318.225891113281
InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,-50.557056427002,0.901171803474426,-4.00924921035767,478.494720458984,35.1491165161133,511.565063476562,-30.1507797241211,2.26783728599548,40.2234115600586,19.4718837738037,0.0259278640151024,30.1765880584717,320.509674072266,0.368350714445114,594.103515625,0.142149403691292,1.0,0.996197283267975,0.0988282039761543,1.0,-0.0847744569182396,58.9383087158203,537.433044433594
InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,-136.472274780273,0.701532781124115,-24.3525466918945,163.022735595703,48.8249359130859,457.243743896484,-55.1971855163574,86.4178085327148,28.3591022491455,41.5478172302246,0.0425144471228123,20.8208980560303,114.760650634766,0.286701619625092,318.039337158203,0.268463432788849,2.0,0.786336302757263,0.298467218875885,1.0,-0.33742082118988,120.71720123291,283.739929199219
InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,-44.5675239562988,0.821271300315857,-15.0029306411743,276.517761230469,33.1006469726562,249.358520507812,-19.1796035766602,45.3098754882812,25.550687789917,27.6553020477295,0.0294002369046211,18.449312210083,152.099868774414,0.516848385334015,385.039428710938,0.223621174693108,1.0,0.894713699817657,0.178728699684143,0.0,-0.103561282157898,76.915771484375,353.433532714844
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,-21.4632816314697,0.824703931808472,-10.2530879974365,182.6142578125,13.8613796234131,122.44017791748,-6.03550004959106,25.2037944793701,13.1763439178467,20.291130065918,0.0356970131397247,10.6616563796997,65.2127227783203,0.874144494533539,255.99739074707,0.129341155290604,1.0,0.910370945930481,0.175296068191528,0.0,-0.0763271376490593,49.2934608459473,231.907730102539
InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,-52.823860168457,0.82249003648758,-10.6826019287109,291.232574462891,36.1917877197266,297.58251953125,-23.8519439697266,0.0,38.0694465637207,21.2605953216553,0.0234266184270382,28.6105537414551,167.69416809082,0.244894787669182,451.537322998047,0.0573998279869556,0.0,1.0,0.177509963512421,0.0,-0.116986699402332,80.1523666381836,371.384948730469
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,-74.4616775512695,0.657594561576843,-32.3911590576172,113.835678100586,44.6637115478516,217.466415405273,-26.8930397033691,123.287879943848,18.0943431854248,47.2133178710938,0.0410397239029408,10.065655708313,85.7773132324219,0.436140477657318,237.878326416016,0.191265404224396,2.0,0.658639490604401,0.342405408620834,0.0,-0.206170111894608,123.665260314941,237.500930786133
InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,-197.620315551758,0.383070051670074,-27.1026840209961,-85.4212799072266,82.3107299804688,320.32861328125,-72.1841583251953,8.95353889465332,19.9639644622803,41.3669395446777,0.0390515960752964,10.6560354232788,51.1091690063477,0.304477363824844,356.313354492188,0.168964266777039,2.0,0.97548770904541,0.616929948329926,2.0,-0.541029930114746,225.344085693359,139.922805786133
InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,-258.966674804688,0.597188234329224,-34.0326347351074,98.9151306152344,104.313491821289,642.897399902344,-131.784103393555,170.718872070312,30.1939296722412,66.8837966918945,0.0645552650094032,12.8480701446533,154.649856567383,0.285271525382996,338.165557861328,0.172388166189194,0.0,0.664523303508759,0.402811795473099,2.0,-0.508890926837921,204.984634399414,303.899780273438
InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,-115.605178833008,0.580540418624878,-29.1991596221924,51.7171516418457,43.2385864257812,275.605072021484,-37.116584777832,94.4990158081055,17.9247589111328,47.5663146972656,0.0572072714567184,7.51724195480347,59.8430671691895,0.419312238693237,226.564300537109,0.254016548395157,1.0,0.705668568611145,0.419459581375122,1.0,-0.36006972193718,134.673080444336,186.390228271484
InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,-162.388854980469,0.46713200211525,-32.7432250976562,-23.4409122467041,67.758186340332,304.744964599609,-57.906494140625,95.1965255737305,20.3079643249512,51.4738693237305,0.0525268912315369,7.71403503417969,59.399356842041,0.421178668737411,261.395050048828,0.255148530006409,1.0,0.733037650585175,0.532868027687073,1.0,-0.455391734838486,190.016235351562,166.575332641602
InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,-94.539436340332,0.72804456949234,-17.7377128601074,192.758270263672,48.5762825012207,347.628448486328,-39.9554748535156,47.3975448608398,27.3106880187988,34.2774467468262,0.0391349904239178,17.4913120269775,130.042266845703,0.458809375762939,375.235321044922,0.257470935583115,1.0,0.88785171508789,0.27195543050766,1.0,-0.223691642284393,114.937301635742,307.695556640625
InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,-71.2016830444336,0.687493026256561,-21.2214336395264,136.17268371582,41.2106513977051,227.840301513672,-25.8562259674072,89.7639846801758,18.4563446044922,40.4645042419434,0.0529906749725342,8.74565601348877,90.6604919433594,0.574418127536774,273.376678466797,0.347115725278854,0.0,0.752812087535858,0.312506973743439,1.0,-0.196071907877922,113.483985900879,249.656677246094
InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,-66.4790649414062,0.646376311779022,-17.4257278442383,90.2021942138672,33.5717315673828,187.993835449219,-20.4833564758301,47.1609992980957,20.216344833374,29.1500072479248,0.0380513407289982,9.70365619659424,61.3645973205566,0.487374514341354,260.956390380859,0.245790988206863,1.0,0.846938192844391,0.353623658418655,0.0,-0.215758889913559,108.95760345459,199.159790039062
InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,-160.05876159668,0.536595404148102,-24.5189590454102,28.9819450378418,72.6611862182617,345.397430419922,-63.379753112793,52.0851173400879,22.531551361084,38.7413444519043,0.0359171070158482,10.9464492797852,84.1374053955078,0.361276686191559,343.892913818359,0.335848987102509,2.0,0.868464648723602,0.463404595851898,0.0,-0.404211223125458,183.498031616211,212.47998046875
InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,-104.742324829102,0.755913496017456,-19.7299747467041,196.339050292969,35.9178848266602,429.119689941406,-40.1796073913574,59.5423011779785,27.5811023712158,31.9831466674805,0.0319422110915184,20.094898223877,111.234390258789,0.335267573595047,324.06201171875,0.257784575223923,3.0,0.844781994819641,0.244086503982544,0.0,-0.273047804832458,93.6326446533203,289.9716796875
InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,-301.257019042969,0.344468027353287,-40.1397323608398,-120.400382995605,98.2087860107422,459.561157226562,-116.604530334473,73.6632537841797,20.1641712188721,55.2666664123535,0.0390816330909729,9.23782825469971,51.606616973877,0.303528368473053,313.396697998047,0.352824836969376,0.0,0.809685170650482,0.655531942844391,1.0,-0.778321385383606,253.730163574219,133.329788208008
InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,,,41.6599655151367,,,7.38203477859497,,,,,2.0,,,1.0,,,
InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,-102.833961486816,0.522820830345154,-28.4113903045654,14.6564540863037,49.205738067627,215.503890991211,-33.0220260620117,71.7775650024414,16.1827583312988,44.2692031860352,0.0493828542530537,9.13924217224121,53.9122161865234,0.587085962295532,249.34228515625,0.312619924545288,1.0,0.776477336883545,0.477179139852524,1.0,-0.320235460996628,153.231704711914,167.888153076172
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,-166.518768310547,0.0609493590891361,-33.3677825927734,-253.377426147461,78.1872024536133,177.326721191406,-48.0492401123047,0.0,15.0867929458618,34.8512153625488,0.0051409644074738,3.19320702552795,5.07476329803467,0.225695297122002,288.551483154297,0.500237584114075,0.0,1.0,0.939050614833832,0.0,-0.577085137367249,270.964447021484,17.587028503418
InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,-64.5503997802734,0.715911865234375,-15.0953855514526,145.101211547852,32.0761375427246,227.219635009766,-21.6901931762695,55.9618034362793,21.5499305725098,29.441743850708,0.0426950193941593,10.9320697784424,80.8329696655273,0.53296959400177,280.057708740234,0.322068750858307,0.0,0.833456695079803,0.284088134765625,1.0,-0.192103132605553,95.4591522216797,240.560363769531
InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,-93.6930389404297,0.639794230461121,-14.9856557846069,97.2018127441406,43.5372314453125,260.109771728516,-32.5733489990234,64.1291809082031,23.7363433837891,34.503604888916,0.0561408661305904,8.74565601348877,77.330436706543,0.480864614248276,283.531097412109,0.291127324104309,0.0,0.815540671348572,0.360205769538879,1.0,-0.269495964050293,125.229232788086,222.431045532227
InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,-76.8005218505859,0.574424982070923,-26.5720272064209,60.8928031921387,71.2214202880859,180.462951660156,-31.4182090759277,62.2035331726074,11.4739646911621,43.1107902526855,0.0404283218085766,6.12603521347046,96.131965637207,0.594525456428528,346.884948730469,0.270425617694855,1.0,0.847945988178253,0.425575017929077,0.0,-0.187735736370087,174.097839355469,234.990646362305
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,-211.219802856445,0.407470285892487,-37.2135848999023,-70.202392578125,85.2690505981445,356.471221923828,-80.126335144043,62.3507957458496,19.5181713104248,52.378345489502,0.0399755872786045,8.64182758331299,58.6377410888672,0.272688388824463,316.999694824219,0.443430304527283,1.0,0.835638046264648,0.592529714107513,0.0,-0.55679327249527,224.776443481445,154.57405090332
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,-158.559799194336,0.37978732585907,-24.5104598999023,-94.501953125,95.8212127685547,255.653915405273,-62.3237533569336,0.0,21.7287578582764,32.2686004638672,0.0197377298027277,9.0712423324585,58.6761360168457,0.194819450378418,393.0615234375,0.202244848012924,0.0,1.0,0.62021267414093,0.0,-0.403396904468536,243.78173828125,149.27978515625
InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,-200.904571533203,0.502587378025055,-31.7264595031738,2.31099319458008,99.2032089233398,403.899261474609,-89.7210388183594,88.6826171875,21.2727584838867,55.9247894287109,0.0541852302849293,7.84924221038818,100.23526763916,0.381090223789215,357.902740478516,0.24265168607235,2.0,0.80142068862915,0.497412592172623,2.0,-0.449868261814117,222.137176513672,224.448181152344
InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,-243.184814453125,0.416899561882019,-33.2666168212891,-66.3079452514648,92.8127822875977,417.054748535156,-97.0216522216797,47.5918388366699,24.5687580108643,43.464916229248,0.0255620405077934,11.10924243927,66.3583908081055,0.301402568817139,351.370788574219,0.282447218894958,2.0,0.880711019039154,0.583100438117981,0.0,-0.609542846679688,232.635284423828,166.327331542969
InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,-73.6179580688477,0.88047844171524,-16.1268348693848,353.27978515625,25.7610702514648,615.938598632812,-34.177677154541,49.4506301879883,38.0030326843262,40.000244140625,0.0514227896928787,28.8769683837891,189.773803710938,0.248686894774437,414.806701660156,0.0891024321317673,4.0,0.89348441362381,0.119521588087082,2.0,-0.15857145190239,55.4887733459473,408.7685546875
InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,-134.10237121582,0.781264364719391,-24.1729431152344,258.855346679688,46.317440032959,613.079650878906,-61.7090644836426,93.9242248535156,32.8102722167969,38.1567115783691,0.0303886793553829,25.4257259368896,165.433319091797,0.237101957201958,366.239593505859,0.196231469511986,4.0,0.795889616012573,0.218735665082932,0.0,-0.291423112154007,100.654243469238,359.509582519531
InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,-155.103805541992,0.403253555297852,-31.5803699493408,-73.0236587524414,84.993782043457,259.915771484375,-58.5357398986816,65.0572738647461,18.3891716003418,47.1150932312012,0.0411627925932407,5.21282815933228,57.4348602294922,0.520342409610748,312.339935302734,0.316354215145111,0.0,0.827615916728973,0.596746444702148,1.0,-0.41098290681839,225.210433959961,152.186767578125
InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,-28.4233474731445,0.851480662822723,-13.7626285552979,219.880722045898,14.5309686660767,191.378067016602,-8.89059829711914,58.8496208190918,21.1235160827637,26.8853492736816,0.0419534966349602,13.118483543396,83.3079223632812,0.640988647937775,253.942459106445,0.34344345331192,1.0,0.811857044696808,0.148519352078438,1.0,-0.090869776904583,46.455680847168,266.336395263672
InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,-49.0633888244629,0.845680594444275,-14.0329074859619,247.181304931641,19.7261276245117,317.934020996094,-17.5415592193604,41.4889030456543,28.6510677337646,25.2308673858643,0.0313204675912857,22.7509326934814,108.100486755371,0.443527340888977,316.039581298828,0.235910564661026,2.0,0.883956372737885,0.154319405555725,1.0,-0.137229323387146,55.173583984375,302.354888916016
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,-201.386642456055,0.612338423728943,-12.930193901062,122.004859924316,114.31160736084,519.490844726562,-109.357719421387,7.53982257843018,39.6883087158203,32.763126373291,0.0365231484174728,15.5316905975342,180.563140869141,0.258456826210022,535.48388671875,0.0745031982660294,1.0,0.986115097999573,0.387661576271057,0.0,-0.3708615899086,210.509414672852,332.514282226562
InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,-195.329727172852,0.71512097120285,-21.3017253875732,249.211944580078,95.5812225341797,685.658569335938,-113.142150878906,49.8607635498047,38.5850677490234,36.5941925048828,0.0264010671526194,35.3209342956543,239.933929443359,0.251584976911545,529.375915527344,0.315075814723969,3.0,0.913919866085052,0.284878998994827,0.0,-0.337219178676605,165.01237487793,414.224334716797
InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,-30.6638298034668,0.817495405673981,-11.403468132019,200.649795532227,18.2228584289551,168.016723632812,-9.6894178390503,29.8058605194092,18.5683097839355,21.7406768798828,0.0327138751745224,13.5516910552979,81.6258926391602,0.61592823266983,286.182647705078,0.222987800836563,1.0,0.90567421913147,0.182504624128342,1.0,-0.0970409587025642,57.6693649291992,258.319152832031
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,-247.145004272461,0.726933300495148,-26.0287857055664,247.673736572266,81.3153076171875,905.071838378906,-134.866348266602,86.9006729125977,46.0374450683594,42.9652519226074,0.031036376953125,29.7985534667969,216.470184326172,0.18797579407692,458.796600341797,0.177267998456955,4.0,0.840752959251404,0.273066729307175,0.0,-0.452897638082504,149.011764526367,396.685485839844
InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,-37.7487182617188,0.77535742521286,-4.68161201477051,190.814743041992,26.9688472747803,168.039016723633,-13.0793857574463,0.0,23.841516494751,15.7929525375366,0.0320686958730221,13.118483543396,93.0834045410156,0.127306953072548,346.485565185547,0.127917096018791,0.0,1.0,0.22464257478714,0.0,-0.108947448432446,77.8354110717773,268.650146484375
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,-350.140319824219,0.229800045490265,-51.2049560546875,-249.960144042969,164.783798217773,454.609649658203,-161.95622253418,58.0433311462402,22.9287929534912,67.3592910766602,0.0349247679114342,3.19320702552795,49.1655769348145,0.362385421991348,404.503295898438,0.221260190010071,0.0,0.874513566493988,0.770199954509735,1.0,-0.756983876228333,356.253387451172,106.293235778809
InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,,,,,,,,,22.9283084869385,,,17.0316905975342,,,,,1.0,,,0.0,,,
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,-317.600067138672,0.544393956661224,-37.3365097045898,40.8650093078613,96.5128860473633,697.093566894531,-146.176818847656,100.869255065918,29.5131378173828,53.0561866760254,0.0341543219983578,16.8428630828857,115.321189880371,0.208062425255775,359.385101318359,0.194940939545631,4.0,0.780840218067169,0.455606043338776,0.0,-0.690053343772888,209.694671630859,250.559692382812
InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,-135.292343139648,0.451852291822433,-25.2459144592285,-32.0910339355469,60.8770523071289,246.817321777344,-45.0869903564453,86.9514236450195,16.4191722869873,40.8154830932617,0.0467195436358452,6.98282814025879,50.1825218200684,0.482346028089523,246.304595947266,0.294250011444092,1.0,0.73908519744873,0.548147737979889,1.0,-0.405971199274063,182.673522949219,150.582489013672
InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,-33.5995101928711,0.73067170381546,-17.9516716003418,137.916213989258,24.0693321228027,124.752990722656,-10.0443992614746,53.6257019042969,13.1763439178467,26.4992256164551,0.0285924151539803,9.70365619659424,65.2986755371094,0.72569751739502,245.319122314453,0.286775320768356,1.0,0.820616722106934,0.26932829618454,0.0,-0.11239368468523,80.5142974853516,218.430526733398
InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,-162.50830078125,0.407528966665268,-25.5442905426025,-68.6782913208008,81.7023849487305,274.289031982422,-60.3475074768066,11.1035661697388,25.4007587432861,37.1097869873047,0.0311444401741028,12.1992416381836,56.1986770629883,0.360843002796173,360.246765136719,0.17585751414299,1.0,0.97009950876236,0.59247100353241,1.0,-0.437614530324936,220.014312744141,151.336013793945
InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,-219.373733520508,0.260609567165375,-35.8765678405762,-174.25520324707,97.942642211914,296.695404052734,-79.8424072265625,18.5255794525146,22.3803787231445,45.6526374816895,0.0268605686724186,4.29962110519409,34.5213966369629,0.366767317056656,345.430511474609,0.152148872613907,1.0,0.94909942150116,0.739390432834625,1.0,-0.602747797966003,269.105651855469,94.850440979004
InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1,,,,,,,,,55.01513671875,,,9.47686290740967,,,,,2.0,,,2.0,,,
InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,-15.1732816696167,0.935616075992584,-5.22212791442871,301.879364013672,7.72994804382324,235.668762207031,-5.25749731063843,15.1385498046875,30.0354804992676,18.9482097625732,0.039613850414753,17.9245185852051,112.330261230469,0.477567970752716,331.358489990234,0.174712404608727,1.0,0.956309735774994,0.0643839314579964,1.0,-0.0437905043363571,22.3088417053223,324.188201904297
InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,-182.263626098633,0.779240608215332,-22.8407592773438,331.275909423828,77.6750793457031,825.621276855469,-108.113838195801,87.9765853881836,56.807788848877,40.6696853637695,0.0300568789243698,33.7542114257812,274.178955078125,0.237873703241348,505.1962890625,0.190481677651405,2.0,0.851684749126434,0.220759376883507,1.0,-0.307269006967545,130.948471069336,462.224395751953
InChI%3D1S%2FC15H12O%2Fc1-2-15%2816%2C13-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh1%2C3-12%2C16H,-246.721649169922,0.603061079978943,-20.2730331420898,112.817932128906,118.91333770752,621.560729980469,-135.039459228516,45.0010223388672,35.2035140991211,48.0607757568359,0.05076914280653,13.118483543396,180.662567138672,0.324983388185501,502.334259033203,0.187145680189133,1.0,0.917781591415405,0.396938920021057,1.0,-0.450768768787384,217.258666992188,330.076599121094
InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,-122.824478149414,0.46092090010643,-24.9581470489502,-23.9428062438965,50.5887031555176,227.841293334961,-37.6257743835449,93.0507431030273,15.5491724014282,42.6868019104004,0.057872898876667,6.11282777786255,43.2541160583496,0.463390409946442,213.287017822266,0.295064926147461,1.0,0.69624787569046,0.539079070091248,1.0,-0.400944620370865,165.140274047852,141.197479248047
InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,-118.075775146484,0.872771561145782,-8.9121732711792,452.484771728516,46.8647651672363,928.061340332031,-71.6624984741211,26.2720928192139,46.2586517333984,26.9665679931641,0.0297475904226303,37.6853485107422,321.486633300781,0.201694160699844,580.647521972656,0.195726349949837,4.0,0.956712424755096,0.127228409051895,0.0,-0.194549277424812,77.217414855957,529.702209472656
InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,-34.6723899841309,0.744195640087128,-4.4817476272583,159.654205322266,27.3358631134033,135.542602539062,-11.3343391418457,0.0,20.7479305267334,14.3619241714478,0.0302240215241909,10.9320697784424,79.5265197753906,0.141303911805153,326.898132324219,0.149598017334938,0.0,1.0,0.255804359912872,0.0,-0.106064811348915,83.6219635009766,243.276168823242
InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,-66.5531997680664,0.667819619178772,-22.5385398864746,103.033027648926,31.3026733398438,200.352600097656,-20.4302024841309,74.6109085083008,15.7959651947021,40.590446472168,0.0588056892156601,7.74403476715088,62.9312896728516,0.455542147159576,232.364593505859,0.231710523366928,2.0,0.756948351860046,0.332180380821228,0.0,-0.216802969574928,101.971237182617,205.004272460938
InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,-50.9058151245117,0.838308870792389,-8.72403144836426,306.270202636719,33.1290435791016,314.833709716797,-23.0424556732178,16.5817184448242,27.8490676879883,22.3234405517578,0.0300440639257431,20.110933303833,171.76188659668,0.471219152212143,436.067077636719,0.170452907681465,1.0,0.963367342948914,0.161691129207611,1.0,-0.112462066113949,73.1892929077148,379.459503173828
InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,-166.418365478516,0.779261291027069,-22.0001926422119,305.611297607422,66.0900268554688,753.915588378906,-91.0604858398438,72.9357604980469,56.807788848877,35.5506591796875,0.024764271453023,33.7542114257812,233.313827514648,0.240299105644226,474.242340087891,0.192416131496429,2.0,0.866705596446991,0.220738738775253,1.0,-0.304139316082001,120.783393859863,426.394683837891
InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,-70.6027603149414,0.81502616405487,-19.042911529541,267.312316894531,33.2962303161621,381.690490722656,-29.9546356201172,70.9626388549805,31.2062740325928,30.3707103729248,0.026699498295784,22.5517253875732,146.708831787109,0.347093939781189,353.307403564453,0.291010826826096,2.0,0.832741796970367,0.184973850846291,0.0,-0.166409954428673,78.4788665771484,345.791168212891
InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,-65.2536392211914,0.750406563282013,-6.69164991378784,207.227691650391,42.7343635559082,261.439758300781,-27.0008106231689,0.0,31.788688659668,19.0142116546631,0.0297802910208702,17.4913120269775,128.481552124023,0.155320033431053,413.782440185547,0.0986850187182426,0.0,1.0,0.249593406915665,0.0,-0.15770035982132,103.277374267578,310.505065917969
InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,-96.7715911865234,0.741644680500031,-19.2696800231934,209.654739379883,48.6196899414062,374.56787109375,-41.9802780151367,55.8149185180664,31.26389503479,34.5161590576172,0.0351456999778748,19.3361053466797,139.569549560547,0.344407230615616,377.992919921875,0.173381194472313,2.0,0.871337234973907,0.258355289697647,0.0,-0.223074793815613,112.076553344727,321.731292724609
InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,-227.860336303711,0.42134702205658,-40.5273132324219,-72.954345703125,124.460083007812,393.777191162109,-105.675590515137,125.874015808105,22.3223781585693,65.7221145629883,0.0543256588280201,6.51962089538574,90.6257858276367,0.420676082372665,337.899505615234,0.256668001413345,1.0,0.728587329387665,0.57865297794342,1.0,-0.491318136453629,268.363922119141,195.409576416016
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,-106.33065032959,0.810694336891174,-10.6474771499634,362.190673828125,64.3148956298828,561.687561035156,-61.9772682189941,19.2029857635498,41.0762405395508,30.813138961792,0.0345970056951046,24.4837608337402,275.426086425781,0.313850402832031,563.670043945312,0.128780692815781,1.0,0.96705460548401,0.189305678009987,1.0,-0.182425066828728,110.341178894043,472.531860351562
InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,-165.224548339844,0.679002225399017,-22.6065483093262,155.253768920898,60.3683700561523,514.721801757812,-71.6519927978516,90.2300491333008,33.639102935791,37.9115104675293,0.0352921821177006,24.4208984375,127.696395874023,0.254357188940048,343.434295654297,0.205971166491508,4.0,0.791935741901398,0.320997774600983,1.0,-0.380996376276016,139.205291748047,294.459045410156
InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H,-220.309906005859,0.652119278907776,-17.5539321899414,166.065078735352,103.647369384766,633.291564941406,-120.253578186035,26.5423011779785,46.1138954162598,40.6409759521484,0.0422964878380299,24.8361053466797,194.292053222656,0.258827358484268,519.295959472656,0.142039716243744,1.0,0.95137333869934,0.347880691289902,0.0,-0.403617560863495,189.886596679688,355.951690673828
InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,-136.854339599609,0.600625455379486,-28.6082859039307,70.0386047363281,48.3703765869141,342.671691894531,-47.6275405883789,66.6213989257812,20.9479293823242,43.6896095275879,0.0433351099491119,12.6720695495605,72.7449493408203,0.283175587654114,281.394866943359,0.192339435219765,3.0,0.808568179607391,0.399374544620514,3.0,-0.393241226673126,138.988830566406,209.027435302734
InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,-162.404632568359,0.708423852920532,-25.6476631164551,174.642349243164,51.1795310974121,556.988708496094,-68.0409774780273,80.1874084472656,30.3058948516846,46.1781005859375,0.0490033812820911,18.3781051635742,124.347625732422,0.296659052371979,338.772216796875,0.157797455787659,3.0,0.808603465557098,0.291576147079468,2.0,-0.387637913227081,122.158630371094,296.800994873047
InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,-69.5852737426758,0.74163556098938,-15.8651418685913,175.290832519531,33.9914321899414,269.329925537109,-25.2397880554199,43.8865013122559,22.8835163116455,31.8112812042236,0.0439629890024662,13.118483543396,97.5724639892578,0.507853507995605,318.830871582031,0.285227626562119,1.0,0.879006326198578,0.25836443901062,1.0,-0.191844329237938,93.7132720947266,269.004119873047
InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,-96.2474746704102,0.775905013084412,-9.89707469940186,251.585021972656,46.5824813842773,429.494049072266,-43.8818130493164,14.9323825836182,32.228687286377,28.4140472412109,0.0406139045953751,20.131311416626,161.286865234375,0.332853883504868,440.994537353516,0.129535809159279,2.0,0.967248320579529,0.22409500181675,1.0,-0.211102858185768,102.170944213867,353.755950927734
InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,-246.202575683594,0.366809189319611,-34.7493629455566,-105.996612548828,100.255950927734,388.828399658203,-97.9671249389648,50.4725074768066,19.4371719360352,49.365779876709,0.0367327183485031,6.88482809066772,58.0785522460938,0.364541381597519,347.440185546875,0.223060309886932,0.0,0.87315684556961,0.633190810680389,1.0,-0.618735134601593,251.954650878906,145.958038330078
InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,-100.067916870117,0.567753732204437,-17.6485786437988,48.2521133422852,54.8071403503418,231.506729125977,-35.632625579834,20.5872497558594,20.9343433380127,29.8508052825928,0.0342677906155586,8.50565624237061,71.9889678955078,0.462675213813782,335.497161865234,0.190973043441772,1.0,0.942184329032898,0.43224623799324,1.0,-0.281023025512695,153.916152954102,202.168258666992
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,-54.5870552062988,0.540614664554596,-19.7757129669189,22.8009757995605,36.1957511901855,118.826301574707,-15.3225107192993,47.5597038269043,8.74917221069336,31.3001537322998,0.0410562753677368,5.33082818984985,42.5959548950195,0.704080760478973,233.138900756836,0.33529144525528,1.0,0.830566644668579,0.459385305643082,0.0,-0.194468572735786,128.948806762695,151.749786376953
InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,-165.215667724609,0.413733661174774,-27.5726413726807,-66.5093383789062,87.1199417114258,281.809906005859,-63.688720703125,75.2743530273438,17.3999652862549,44.7333488464355,0.0445167981088161,6.72203493118286,61.4813613891602,0.492988258600235,310.214050292969,0.297909945249557,0.0,0.80472993850708,0.586266338825226,1.0,-0.428587883710861,225.998870849609,159.489532470703
InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H,-187.589782714844,0.645169854164124,-22.3316211700439,133.790817260742,75.3460006713867,528.674865722656,-86.4428405761719,53.3124351501465,36.0055160522461,42.7150421142578,0.0442341044545174,15.9924840927124,136.997848510742,0.293444722890854,407.495391845703,0.146500036120415,1.0,0.88430655002594,0.354830145835876,0.0,-0.407088965177536,163.508514404297,297.29931640625
InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,-79.365364074707,0.710066974163055,-6.91362476348877,183.895812988281,55.547664642334,273.736907958984,-34.7388229370117,6.83492755889893,30.4042739868164,16.8294296264648,0.0226539503782988,21.5937252044678,136.040252685547,0.588961839675903,430.872650146484,0.106841154396534,1.0,0.984384715557098,0.289933025836945,0.0,-0.181320533156395,126.905876159668,310.801696777344
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,-85.5011596679688,0.584104359149933,-17.6438884735107,58.7167930603027,50.6771697998047,205.583206176758,-29.8459892272949,20.9406776428223,17.8407573699951,33.9657745361328,0.0467580445110798,6.31924200057983,71.1735076904297,0.51353257894516,328.130493164062,0.210716232657433,1.0,0.94001030921936,0.41589567065239,1.0,-0.244939059019089,145.177185058594,203.893981933594
InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,,,,,,,,,58.658203125,,,35.765796661377,,,,,6.0,,,4.0,,,
InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,-70.3147659301758,0.729955315589905,-17.462610244751,157.87646484375,31.8217182159424,260.381927490234,-24.1374015808105,48.8026695251465,21.1235160827637,31.3845977783203,0.0405561998486519,13.118483543396,86.0169830322266,0.500778317451477,294.473754882812,0.278809010982513,1.0,0.857832729816437,0.270044714212418,1.0,-0.20483423769474,92.6999816894531,250.576446533203
InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,-43.1079330444336,0.704221367835999,-10.5067443847656,139.590942382812,34.5476875305176,145.743911743164,-14.7327327728271,27.6852855682373,16.3275508880615,22.7514781951904,0.0358280539512634,8.97244930267334,82.2548217773438,0.611802160739899,314.078521728516,0.195750147104263,1.0,0.918992936611176,0.295778632164001,0.0,-0.126133695244789,101.086441040039,240.677383422852
InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,-69.3850173950195,0.706893265247345,-17.1857738494873,130.924758911133,29.3438129425049,236.722717285156,-21.9538707733154,51.3283958435059,18.0299301147461,32.5159034729004,0.0484507419168949,10.9320697784424,70.7692565917969,0.518762111663818,265.078094482422,0.281464129686356,1.0,0.837777018547058,0.293106734752655,1.0,-0.219290763139725,92.7408676147461,223.665618896484
InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1,-35.8966751098633,0.879360318183899,-11.4112234115601,283.233734130859,16.8118858337402,297.552764892578,-13.4003868103027,34.5690460205078,31.7378597259521,21.8306713104248,0.0279113966971636,21.8641395568848,122.544288635254,0.492011576890945,338.7353515625,0.263627767562866,1.0,0.907397150993347,0.120639689266682,1.0,-0.0961592644453049,45.035327911377,328.269073486328
InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,-283.005676269531,0.603957653045654,-30.3809013366699,107.502647399902,105.878303527832,714.584411621094,-146.328125,116.725646972656,32.9187240600586,58.4925575256348,0.0543693006038666,13.3452768325806,161.46257019043,0.260224342346191,400.324523925781,0.158806562423706,2.0,0.77424693107605,0.396042346954346,2.0,-0.547346651554108,204.77375793457,312.276397705078
InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,-160.34814453125,0.614046216011047,-25.6409454345703,104.87858581543,81.5994110107422,415.45947265625,-73.729248046875,72.0799331665039,29.023136138916,46.3434867858887,0.0450243838131428,12.1168632507324,129.823348999023,0.31835675239563,387.727386474609,0.213520795106888,2.0,0.843238830566406,0.38595375418663,0.0,-0.348729014396667,177.464370727539,282.342956542969
InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,-79.4004592895508,0.527490377426147,-14.1403923034668,17.7714996337891,49.367000579834,168.039886474609,-25.6646938323975,0.0,19.6915512084961,22.4771499633789,0.025791946798563,8.90844917297363,55.1113014221191,0.243740737438202,323.231048583984,0.243635922670364,0.0,1.0,0.47250959277153,0.0,-0.245646148920059,152.729766845703,170.501266479492
InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,-18.0505561828613,0.83077871799469,-5.71270322799683,175.244064331055,11.8742580413818,106.668357849121,-4.78152418136597,15.1385498046875,14.1411371231079,15.4116716384888,0.0366142205893993,10.4988632202148,58.2957458496094,0.784664988517761,249.757659912109,0.30280938744545,1.0,0.94285100698471,0.16922128200531,1.0,-0.0681419968605042,44.8260765075684,220.070129394531
InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,-144.8818359375,0.488387048244476,-31.3910999298096,-8.41331577301025,67.1323089599609,283.186401367188,-52.4818305969238,78.6085357666016,20.0339641571045,50.0039100646973,0.051382701843977,5.88603496551514,64.0846786499023,0.385465145111084,283.630310058594,0.197033479809761,2.0,0.782992541790009,0.511612951755524,1.0,-0.399962157011032,185.326080322266,176.91276550293
InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,-36.8024559020996,0.851947367191315,-10.8025064468384,256.063629150391,19.592794418335,248.576873779297,-13.3880386352539,44.9587745666504,20.1655158996582,21.117525100708,0.0283550135791302,15.9924840927124,112.74390411377,0.453695327043533,318.822326660156,0.378768533468246,2.0,0.876412570476532,0.148052617907524,0.0,-0.101166486740112,53.8587455749512,309.92236328125
InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,-140.537200927734,0.543884694576263,-15.7321815490723,37.8620262145996,84.878158569336,308.117736816406,-60.6250305175781,23.6659374237061,27.2563438415527,30.2768821716309,0.0337166264653206,10.6616563796997,101.21110534668,0.432092308998108,407.714721679688,0.126548081636429,0.0,0.945139110088348,0.456115305423737,0.0,-0.325784683227539,196.759307861328,234.621337890625
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,-55.7789344787598,0.836191475391388,-13.374566078186,296.529174804688,31.8594264984131,340.513031005859,-24.5991973876953,41.5791435241699,37.0178604125977,25.0014057159424,0.0263639781624079,22.8221397399902,162.632446289062,0.381623536348343,399.433197021484,0.197305977344513,1.0,0.905718863010406,0.163808524608612,0.0,-0.126479312777519,72.2415771484375,368.770751953125
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,-456.56591796875,0.582292795181274,-25.0222644805908,106.803741455078,175.898162841797,1093.02856445312,-296.277130126953,85.7823486328125,48.5198936462402,58.6814384460449,0.0518691092729568,30.5841045379639,245.205795288086,0.145495057106018,563.142883300781,0.278312683105469,1.0,0.86780858039856,0.417707204818726,0.0,-0.703572452068329,271.060760498047,377.864501953125
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,-114.893547058105,0.724871098995209,-21.0284004211426,191.433609008789,49.8477058410645,417.599029541016,-48.9046478271484,75.2824020385742,31.26389503479,39.1286430358887,0.0425235852599144,16.6961040496826,131.331771850586,0.28043520450592,350.369415283203,0.232679039239883,2.0,0.82313621044159,0.275128871202469,1.0,-0.269923776388168,117.109107971191,308.542724609375
InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,-35.3246459960938,0.91531103849411,-13.0653314590454,400.976440429688,19.7359313964844,417.110321044922,-17.0527019500732,76.1338119506836,33.0714454650879,34.1064224243164,0.0435865893959999,24.0505542755127,213.304229736328,0.457969725131989,406.608520507812,0.242723405361176,1.0,0.842288911342621,0.0846889764070511,1.0,-0.0731749460101128,40.8829536437988,441.859375
InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,-50.7236099243164,0.844333410263062,-8.00438594818115,263.739715576172,22.8311767578125,325.847717285156,-19.4256935119629,18.1979942321777,25.4455165863037,23.987606048584,0.0417347550392151,16.9504833221436,123.835960388184,0.409353107213974,364.773468017578,0.0947123765945435,0.0,0.952482104301453,0.1556666046381,0.0,-0.132447496056557,59.6158676147461,323.355590820312
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,-145.659637451172,0.788709819316864,-22.7104892730713,297.566741943359,56.1132164001465,689.3818359375,-75.0640716552734,67.751220703125,40.3818588256836,42.1825561523438,0.0377849750220776,26.6541404724121,209.4609375,0.258870452642441,447.587646484375,0.111979752779007,1.0,0.868530750274658,0.211290210485458,0.0,-0.282648265361786,108.886054992676,406.452819824219
InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,-151.948348999023,0.323304235935211,-30.022388458252,-108.425231933594,63.700366973877,224.544555664062,-46.6197814941406,65.7507171630859,12.8623790740967,43.1947326660156,0.0429327674210072,4.53962087631226,30.4340591430664,0.532485544681549,241.062622070312,0.395839780569077,1.0,0.785697996616364,0.676695764064789,1.0,-0.495246887207031,207.619277954102,99.1940536499023
InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,,,,,,,,,28.233585357666,,,0.86641401052475,,,,,3.0,,,1.0,,,
InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,-213.401916503906,0.402237892150879,-31.4103889465332,-73.9726257324219,85.5597152709961,357.001403808594,-80.7362899780273,32.6291770935059,22.5307579040527,40.5265655517578,0.0240958482027054,9.0712423324585,57.5736694335938,0.379169851541519,345.700561523438,0.230917051434517,0.0,0.913754642009735,0.597762107849121,1.0,-0.564063310623169,226.151184082031,152.178558349609
InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,-63.4292793273926,0.706852972507477,-20.6765651702881,153.012802124023,40.101203918457,216.373611450195,-23.4598770141602,92.9734725952148,19.7967224121094,38.1944923400879,0.0473638214170933,12.0252771377563,96.6943435668945,0.455906242132187,276.885345458984,0.422991335391998,0.0,0.748624444007874,0.293146997690201,1.0,-0.171495914459229,108.423004150391,261.435821533203
InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,-19.9136371612549,0.929199576377869,-6.67410182952881,340.042236328125,11.1102228164673,281.264495849609,-7.88849449157715,18.6433887481689,27.8490676879883,21.4682025909424,0.0373460799455643,20.110933303833,145.812957763672,0.464744687080383,377.491912841797,0.166492521762848,1.0,0.952936828136444,0.070800393819809,1.0,-0.0502697862684727,28.0465354919434,368.088775634766
InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,-48.5586090087891,0.642376065254211,-7.1384596824646,98.4841842651367,42.7784843444824,135.781204223633,-16.7944450378418,0.0,17.6543445587158,17.7495937347412,0.0306804925203323,8.74565601348877,76.8401565551758,0.157267838716507,345.859283447266,0.157976180315018,0.0,1.0,0.357623904943466,0.0,-0.140399903059006,123.687545776367,222.171737670898
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,-159.652252197266,0.637601912021637,-31.1765232086182,113.39518737793,61.5270767211914,440.543853759766,-65.7832336425781,131.922515869141,22.7851371765137,51.3344268798828,0.0489221028983593,11.158863067627,108.250518798828,0.337012231349945,280.118255615234,0.204937219619751,2.0,0.679831385612488,0.362398087978363,2.0,-0.3874671459198,149.322784423828,262.717987060547
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,-94.4412307739258,0.378533840179443,-31.6514072418213,-80.9271621704102,68.9660720825195,151.965194702148,-31.460865020752,0.0,12.0603790283203,42.7798614501953,0.0334061048924923,4.53962087631226,42.0071029663086,0.371445685625076,333.126373291016,0.390548408031464,0.0,1.0,0.621466159820557,0.0,-0.283499717712402,207.026763916016,126.099601745605
InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,-60.8917236328125,0.769248485565186,-7.65507316589355,201.721008300781,32.3802642822266,263.884368896484,-22.8100452423096,10.3967084884644,25.6083087921143,21.6767253875732,0.0374309867620468,14.8716907501221,107.944976806641,0.443287938833237,364.203399658203,0.173523664474487,1.0,0.972245872020721,0.230751529335976,1.0,-0.162551268935204,86.4395446777344,288.160552978516
InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,-49.9279899597168,0.876229584217072,-5.45948314666748,386.715545654297,32.6914596557617,403.391937255859,-25.6597709655762,4.92684364318848,33.0714454650879,19.1652297973633,0.0266682170331478,25.9665546417236,231.438354492188,0.484924793243408,509.008758544922,0.0717489868402481,1.0,0.99041348695755,0.123770423233509,0.0,-0.0971483364701271,63.6100273132324,450.325592041016
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,-60.9875755310059,0.683568000793457,-19.4944648742676,125.371925354004,36.9000473022461,192.73518371582,-20.8264198303223,79.3183517456055,11.8427581787109,39.4201812744141,0.0583499744534492,6.559241771698,79.7128372192383,0.678773164749146,262.167938232422,0.373988658189774,1.0,0.767726123332977,0.316431969404221,1.0,-0.178594499826431,108.057182312012,233.429107666016
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,-231.150314331055,0.602261245250702,-22.182258605957,96.791259765625,89.0815811157227,581.161193847656,-109.392990112305,75.416877746582,31.1587238311768,41.9198684692383,0.041706096380949,15.2612771987915,134.88850402832,0.264996498823166,397.837921142578,0.230691328644753,2.0,0.840642154216766,0.397738754749298,1.0,-0.488426804542542,188.23176574707,285.023010253906
InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,-78.1684875488281,0.801392734050751,-16.1573333740234,320.961029052734,56.3085403442383,393.583221435547,-41.6218414306641,46.8477325439453,34.8314476013184,28.1266307830811,0.022479111328721,25.0085544586182,227.208465576172,0.405153214931488,485.615417480469,0.175294801592827,1.0,0.912016928195953,0.19860728085041,0.0,-0.146805450320244,105.751052856445,426.712097167969
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,-61.2370338439941,0.481914669275284,-13.8474321365356,-11.0503234863281,48.354736328125,118.198745727539,-18.7082443237305,0.0,16.0739650726318,23.1267738342285,0.0303737428039312,5.88603496551514,44.9788055419922,0.337058454751968,305.505401611328,0.187653392553329,0.0,1.0,0.518085300922394,0.0,-0.200445026159286,158.277862548828,147.2275390625
InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,-103.832786560059,0.552558183670044,-26.4995975494385,40.674976348877,66.9962005615234,232.05876159668,-40.178279876709,71.5593719482422,11.8427581787109,47.1255264282227,0.0533036254346371,6.559241771698,82.7354507446289,0.633866548538208,315.392364501953,0.352618426084518,1.0,0.815069019794464,0.447441786527634,1.0,-0.268335253000259,173.138381958008,213.813354492188
InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,-99.307357788086,0.546525061130524,-23.4818153381348,32.8474273681641,56.5095405578613,218.991943359375,-35.056266784668,73.0878295898438,16.8759651184082,42.2138977050781,0.0530642233788967,5.88603496551514,68.1049346923828,0.580948829650879,279.919921875,0.351063817739487,0.0,0.79295688867569,0.453474909067154,1.0,-0.28131777048111,160.080169677734,192.927597045898
InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,-203.138900756836,0.620627045631409,-31.4620418548584,107.633415222168,75.5111618041992,535.459655761719,-90.6286468505859,68.1214447021484,30.3907222747803,47.1637496948242,0.0351944714784622,18.1052761077881,123.530868530273,0.290784299373627,378.019836425781,0.151613429188728,1.0,0.847309708595276,0.379372954368591,0.0,-0.455324172973633,169.253921508789,276.887359619141
InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,-237.842330932617,0.364100128412247,-36.3076095581055,-110.400337219238,104.913528442383,374.024810791016,-96.6074295043945,73.1521759033203,19.4371719360352,53.4636497497559,0.0422372594475746,6.88482809066772,60.0708236694336,0.38882240653038,333.030487060547,0.236620470881462,0.0,0.819903254508972,0.635899841785431,1.0,-0.585555136203766,258.29150390625,147.891159057617
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,-181.138427734375,0.355533063411713,-30.2037296295166,-107.703773498535,89.5499877929688,281.067047119141,-67.5216445922852,21.529727935791,20.8671722412109,42.7655601501465,0.0336992666125298,4.97282791137695,49.4020385742188,0.398700773715973,351.232971191406,0.164421781897545,1.0,0.942242801189423,0.644466936588287,1.0,-0.485934942960739,240.23323059082,132.52946472168
InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,-50.8713226318359,0.791589975357056,-12.860164642334,201.551605224609,24.8934917449951,244.092514038086,-17.5815296173096,35.8621864318848,20.8899307250977,24.9800987243652,0.0350684560835361,13.8700704574585,94.5513153076172,0.497509658336639,309.745697021484,0.243415161967278,1.0,0.896234452724457,0.208409994840622,0.0,-0.147193759679794,72.0281372070312,273.579742431641
InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3,-170.527877807617,0.803624987602234,-21.063570022583,384.804779052734,78.8554916381836,868.378845214844,-108.060829162598,71.8582229614258,43.3334808349609,41.4810447692871,0.0322202667593956,35.0505180358887,322.7001953125,0.225085705518723,561.825988769531,0.217419430613518,3.0,0.886602461338043,0.196374982595444,0.0,-0.269105464220047,124.439727783203,509.244506835938
InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,-93.6438827514648,0.741513192653656,-19.2718143463135,162.366775512695,29.2072620391846,362.277252197266,-31.4778938293457,75.2215118408203,21.2015151977539,37.9567337036133,0.055585939437151,13.7784843444824,83.7859878540039,0.257808536291122,260.923187255859,0.175761759281158,4.0,0.776222825050354,0.258486777544022,4.0,-0.278582066297531,86.8889617919922,249.255722045898
InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,-86.0702819824219,0.651094436645508,-23.1514415740967,101.592102050781,39.4339904785156,246.686477661133,-28.9357433319092,46.3581275939941,20.0511379241943,39.6259307861328,0.0490038879215717,11.7888631820679,73.5879745483398,0.399423480033875,289.829254150391,0.256222575902939,2.0,0.862106263637543,0.34890553355217,2.0,-0.256018757820129,117.297645568848,218.889755249023
InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,-34.0225791931152,0.90802401304245,-13.3177843093872,372.274200439453,19.1411933898926,369.907104492188,-15.5208129882812,76.4094467163086,29.9778594970703,33.6051826477051,0.0444712303578854,21.8641395568848,188.969528198242,0.488007932901382,379.782104492188,0.258643597364426,1.0,0.832505762577057,0.0919760093092918,1.0,-0.0745795890688896,41.9586791992188,414.232879638672
InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,-46.714054107666,0.802643835544586,-13.4498109817505,206.319915771484,22.9302711486816,236.699279785156,-15.9230718612671,43.4017906188965,24.2238941192627,23.1829109191895,0.0285543240606785,19.3361053466797,93.2570037841797,0.444196999073029,297.460754394531,0.192425072193146,2.0,0.872670710086823,0.197356149554253,0.0,-0.137046605348587,67.2713165283203,273.591217041016
InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,-13.397066116333,0.94524246454239,-1.2424601316452,337.908294677734,7.88475847244263,244.661636352539,-5.08372402191162,1.06028747558594,32.7026519775391,11.5600805282593,0.0271898787468672,24.9373474121094,136.109298706055,0.465961277484894,378.405181884766,0.0720965266227722,1.0,0.99720585346222,0.0547575280070305,0.0,-0.0353050976991653,20.7785911560059,358.686889648438
InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,-82.3257369995117,0.637732803821564,-14.997802734375,109.826072692871,57.5844535827637,227.251419067383,-32.8226585388184,32.0671997070312,20.216344833374,29.132116317749,0.035451665520668,10.6616563796997,101.371284484863,0.604933142662048,366.625335693359,0.138233885169029,0.0,0.919569075107574,0.362267196178436,0.0,-0.206489279866219,144.433227539062,254.259307861328
InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,-37.173412322998,0.83396852016449,-13.1606559753418,220.926132202148,18.1640930175781,223.893737792969,-12.2954387664795,53.8471527099609,17.0719299316406,23.4851779937744,0.0312146414071321,13.8060703277588,91.2373886108398,0.46658119559288,276.911804199219,0.381613403558731,2.0,0.837201237678528,0.166031509637833,0.0,-0.112388238310814,54.9164047241211,275.842529296875
InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,-35.0416297912598,0.770601272583008,-7.62222146987915,202.303375244141,32.0536575317383,152.754241943359,-13.0986814498901,0.0,25.6951026916504,15.4961023330688,0.0210642274469137,17.5848979949951,107.675361633301,0.229195594787598,373.803436279297,0.0946466848254204,0.0,1.0,0.229398727416992,0.0,-0.0937434583902359,85.7500305175781,288.053405761719
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,-200.062347412109,0.289208054542542,-37.878231048584,-155.870086669922,97.1628112792969,281.464019775391,-73.9680480957031,63.4845848083496,19.9023780822754,51.4630355834961,0.0367430001497269,4.53962087631226,39.5337448120117,0.46854367852211,306.240386962891,0.286295801401138,0.0,0.828292429447174,0.710791945457458,1.0,-0.541111290454865,262.797515869141,106.927444458008
InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,-18.4163112640381,0.923613667488098,-1.984255194664,324.192535400391,11.1846303939819,241.094360351562,-7.04702234268188,2.12057495117188,30.9426536560059,11.9617414474487,0.0260746274143457,24.9373474121094,135.237274169922,0.480688333511353,380.530578613281,0.0680053532123566,1.0,0.994458198547363,0.0763863176107407,0.0,-0.0481281988322735,29.2293128967285,353.421844482422
InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,-151.337478637695,0.73429948091507,-23.8190937042236,177.311630249023,38.042064666748,569.579223632812,-57.264087677002,93.0332870483398,29.4191017150879,38.3619613647461,0.038433875888586,23.8208980560303,105.134429931641,0.190361648797989,285.353424072266,0.189274147152901,6.0,0.754131734371185,0.265700489282608,1.0,-0.399954557418823,100.537536621094,277.849151611328
InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,,18.3215160369873,,,15.7584838867188,,,,,0.0,,,0.0,,,
InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,-56.7135620117188,0.767097353935242,-5.36095952987671,196.392349243164,31.479248046875,243.507598876953,-20.8502807617188,3.85826849937439,25.6083087921143,19.4305648803711,0.038269866257906,16.1916904449463,103.681297302246,0.459243059158325,363.783599853516,0.0937117338180542,1.0,0.989505350589752,0.232902646064758,0.0,-0.154263064265251,85.6247634887695,282.017120361328
InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,-48.1496353149414,0.809294939041138,-10.3700103759766,206.918884277344,21.3381519317627,252.482223510742,-16.1060962677002,27.0904369354248,21.1303081512451,21.1272869110107,0.0321591831743717,16.787691116333,90.5527038574219,0.474806219339371,307.410461425781,0.165455833077431,2.0,0.919012367725372,0.190705046057701,1.0,-0.143944710493088,63.7910118103027,270.709899902344
InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,-102.872116088867,0.727184176445007,-19.4869899749756,207.392333984375,56.838005065918,377.075317382812,-46.9550476074219,64.6775360107422,31.3215160369873,38.9024047851562,0.0425365269184113,15.7584838867188,151.500366210938,0.319557011127472,391.763458251953,0.101044669747353,2.0,0.8583003282547,0.272815823554993,0.0,-0.225378781557083,124.524322509766,331.916656494141
InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,-121.043586730957,0.673737943172455,-20.1997814178467,150.109588623047,60.8883399963379,371.001098632812,-52.2908325195312,46.442024230957,20.5919303894043,34.5241508483887,0.0331582613289356,13.8060703277588,125.735687255859,0.358534932136536,385.558013916016,0.336031466722488,2.0,0.892495334148407,0.326262056827545,0.0,-0.280193448066711,140.945220947266,291.054809570312
InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1,-238.010055541992,0.694952845573425,-25.6138153076172,221.785278320312,98.699104309082,780.240234375,-135.384338378906,84.3941802978516,51.473445892334,43.3745002746582,0.031223863363266,25.0085544586182,224.8544921875,0.239072218537331,484.423553466797,0.208795085549355,2.0,0.851632297039032,0.305047154426575,1.0,-0.418429404497147,173.516220092773,395.301513671875
InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,-16.7742328643799,0.907054603099823,-6.30169010162354,233.52668762207,7.64778280258179,180.474075317383,-4.8116774559021,20.0571060180664,19.0015163421631,18.2504825592041,0.0416552908718586,15.7584838867188,74.6347579956055,0.498373985290527,266.792236328125,0.193950444459915,2.0,0.930077910423279,0.0929453894495964,1.0,-0.0584774985909462,26.6613216400146,260.188018798828
InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,-41.5454711914062,0.693567156791687,-16.5357513427734,93.9592590332031,18.0505771636963,135.577743530273,-10.0832748413086,60.0625228881836,10.0827579498291,30.216817855835,0.0563692189753056,6.559241771698,40.8549156188965,0.701161861419678,182.642013549805,0.376232892274857,1.0,0.752528250217438,0.306432843208313,1.0,-0.17117714881897,74.3726425170898,168.331893920898
InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,-79.505256652832,0.601575195789337,-23.4289150238037,64.8515701293945,40.6024055480957,199.548980712891,-25.3804054260254,86.1483612060547,15.4271717071533,43.1732139587402,0.0618498995900154,6.35282802581787,61.3049240112305,0.407264024019241,233.080917358398,0.2759148478508,2.0,0.730136394500732,0.39842477440834,0.0,-0.249053776264191,127.188850402832,192.040420532227
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,-65.8693771362305,0.639101088047028,-17.8463954925537,86.6900634765625,35.0431632995605,182.514739990234,-20.5254364013672,47.3603515625,17.1227588653564,35.0554504394531,0.0552265867590904,7.51724195480347,62.0564994812012,0.507710754871368,264.247833251953,0.255588263273239,1.0,0.848013162612915,0.360898941755295,0.0,-0.211385250091553,112.459060668945,199.149124145508
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,-183.861511230469,0.694116771221161,-22.9769916534424,161.255508422852,52.771411895752,601.083984375,-76.3681640625,66.1938323974609,34.0294799804688,36.8664703369141,0.0334398560225964,23.4725189208984,119.750015258789,0.251945078372955,349.163146972656,0.157146871089935,4.0,0.840633869171143,0.305883228778839,2.0,-0.442659020423889,127.050735473633,288.306243896484
InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,-35.9046478271484,0.760385274887085,-12.1163110733032,166.002090454102,24.3471279144287,149.843246459961,-11.4450521469116,37.4781875610352,19.3635158538818,19.0264778137207,0.0216781068593264,14.0764837265015,77.2623519897461,0.637060701847076,281.284240722656,0.276179373264313,1.0,0.882425963878632,0.239614725112915,0.0,-0.112637646496296,76.3801651000977,242.382247924805
InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,-52.6070976257324,0.760221660137177,-6.82395601272583,175.75260925293,27.3442783355713,219.398895263672,-17.7653045654297,18.6728420257568,21.1879291534424,20.0666751861572,0.039214700460434,14.2320699691772,86.695556640625,0.40827602148056,319.024993896484,0.166304036974907,2.0,0.944705486297607,0.239778310060501,0.0,-0.15578156709671,80.9726181030273,256.725219726562
InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,-265.242462158203,0.54151576757431,-30.4218311309814,43.4466972351074,125.531173706055,578.520324707031,-138.789505004883,52.6761245727539,33.6299285888672,51.2614784240723,0.0398269221186638,11.6500701904297,148.264892578125,0.273009747266769,470.579132080078,0.175796866416931,2.0,0.899329960346222,0.45848423242569,1.0,-0.506908357143402,239.904281616211,283.350982666016
InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,-71.1624984741211,0.624927580356598,-16.7517204284668,81.3406829833984,39.7515678405762,189.730010986328,-23.167049407959,42.9176483154297,20.216344833374,27.4541301727295,0.0328747145831585,9.70365619659424,66.2321395874023,0.50446617603302,282.633728027344,0.273667603731155,1.0,0.868169367313385,0.375072449445724,0.0,-0.218590676784515,122.105354309082,203.446044921875
InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,-36.7444953918457,0.824678242206573,-7.79820966720581,269.855621337891,30.2783679962158,209.58317565918,-15.2700548171997,0.0,28.9822731018066,17.1499538421631,0.0225032027810812,21.9577255249023,142.423324584961,0.320008009672165,415.573944091797,0.0750084295868874,0.0,1.0,0.175321787595749,0.0,-0.0884186699986458,72.8591613769531,342.714782714844
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,-242.455612182617,0.464941829442978,-20.0400714874268,-42.8395500183105,199.734069824219,453.138793945312,-148.135040283203,40.9788780212402,30.4042739868164,32.2819976806641,0.0200366098433733,19.6777267456055,173.560043334961,0.528392553329468,569.999145507812,0.283343851566315,1.0,0.932929039001465,0.535058200359344,1.0,-0.39683198928833,326.908782958984,284.069213867188
InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,-40.1499061584473,0.76748788356781,-16.1162166595459,176.463287353516,25.2979946136475,172.678771972656,-13.2435617446899,47.7305755615234,19.3635158538818,24.6472415924072,0.0258631259202957,14.0764837265015,83.5049133300781,0.577921748161316,282.122283935547,0.233971536159515,1.0,0.855297386646271,0.23251211643219,0.0,-0.121720656752586,76.6947860717773,253.158081054688
InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,-40.0638809204102,0.870629906654358,-5.4318470954895,338.318298339844,26.9490776062012,309.684265136719,-18.285551071167,5.26858997344971,26.8842735290527,17.645658493042,0.0267606191337109,21.5937252044678,181.360885620117,0.560956358909607,451.141265869141,0.082998275756836,1.0,0.988456428050995,0.129370093345642,0.0,-0.0877804905176163,59.045783996582,397.364074707031
InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,-138.829193115234,0.678039193153381,-23.7697792053223,131.245452880859,43.7401580810547,431.199066162109,-51.1704788208008,106.419624328613,22.7851371765137,46.9589576721191,0.0629139095544815,11.7548627853394,92.1153793334961,0.297381103038788,262.166229248047,0.187592387199402,2.0,0.71127587556839,0.321960806846619,2.0,-0.376653611660004,118.670204162598,249.915664672852
InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,-120.318771362305,0.738447427749634,-18.0329895019531,216.798156738281,54.0536270141602,460.017547607422,-54.6973533630371,50.0277214050293,32.5974807739258,34.6834297180176,0.0366262793540955,20.5645198822021,152.610855102539,0.389753848314285,404.575927734375,0.207315981388092,2.0,0.889953136444092,0.261552572250366,1.0,-0.264667391777039,118.902755737305,335.700897216797
InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,-87.4984359741211,0.367725282907486,-25.6487579345703,-104.365341186523,98.4021835327148,138.386734008789,-34.5183258056641,46.0722732543945,12.0603790283203,40.6884994506836,0.0381233394145966,4.53962087631226,57.2298240661621,0.332887500524521,348.429962158203,0.755373358726501,0.0,0.883214175701141,0.632274746894836,0.0,-0.221794530749321,249.433792114258,145.068435668945
InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,-178.190490722656,0.613008975982666,-22.1442489624023,101.055137634277,77.3627014160156,460.451232910156,-79.6709289550781,86.4535675048828,29.3919296264648,45.8341598510742,0.0529844015836716,12.8480701446533,122.545570373535,0.349955379962921,360.657440185547,0.211476296186447,0.0,0.806639611721039,0.386990994215012,1.0,-0.398537456989288,173.027938842773,274.083068847656
InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,-24.9407405853271,0.83172595500946,-15.278130531311,221.312744140625,18.724536895752,148.21501159668,-8.31967449188232,50.0943222045898,18.0299301147461,26.3781318664551,0.0332756154239178,11.8900699615479,92.5495223999023,0.673323392868042,283.483337402344,0.298523545265198,1.0,0.849827110767365,0.16827404499054,0.0,-0.0747674182057381,56.1324653625488,277.445220947266
InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,-47.7829971313477,0.729181408882141,-13.7852506637573,198.407028198242,50.7427101135254,176.439147949219,-20.6833553314209,0.0,22.2783088684082,22.9541530609131,0.0211821384727955,15.501690864563,136.625198364258,0.351452738046646,432.860168457031,0.111906878650188,0.0,1.0,0.270818561315536,0.0,-0.110388994216919,117.226570129395,315.633575439453
InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,-44.2741088867188,0.769142925739288,-15.6423473358154,197.997634887695,31.2346954345703,191.781463623047,-16.2853412628174,45.7940139770508,22.4571018218994,23.5898094177246,0.0216063484549522,16.2628974914551,104.064147949219,0.574389457702637,322.035888671875,0.248535916209221,1.0,0.875502228736877,0.230857074260712,0.0,-0.120365716516972,84.9161376953125,282.913757324219
InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,-69.5376739501953,0.77917355298996,-14.9592180252075,232.077392578125,38.1511993408203,314.897399902344,-28.9033851623535,47.1295928955078,30.4110660552979,25.5753917694092,0.0255410913378,23.7089328765869,134.614349365234,0.400769293308258,368.521148681641,0.171093374490738,2.0,0.88661253452301,0.22082644701004,0.0,-0.167298316955566,91.7866744995117,323.864074707031
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,-104.567184448242,0.812979936599731,-11.035472869873,363.189117431641,62.9594459533691,559.122802734375,-60.671085357666,21.1468448638916,41.0762405395508,31.0128784179688,0.0344312489032745,24.4837608337402,273.685943603516,0.313850402832031,559.064697265625,0.128780692815781,1.0,0.963553190231323,0.187020063400269,1.0,-0.180222526192665,108.511199951172,471.700317382812
InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%2B%3B%2Fm00.%2Fs1,,,,,,,,,118.308479309082,,,70.4315185546875,,,,,12.0,,,2.0,,,
InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,-127.946830749512,0.778357982635498,-27.8640556335449,237.349014282227,40.2864990234375,577.268005371094,-54.5485572814941,86.034652709961,28.8095169067383,48.1596794128418,0.0476045720279217,19.82448387146,141.477325439453,0.257154077291489,340.303039550781,0.112550802528858,1.0,0.798200666904449,0.221642002463341,0.0,-0.300106793642044,94.4943389892578,331.843353271484
InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,-66.6978530883789,0.833317399024963,-17.4894142150879,302.901916503906,34.4126739501953,400.148864746094,-30.3058128356934,62.1096878051758,30.4042739868164,35.0380020141602,0.0386214070022106,19.6777267456055,172.043609619141,0.435015439987183,392.264923095703,0.239683777093887,1.0,0.863307297229767,0.166682615876198,1.0,-0.146790459752083,75.7363433837891,378.638275146484
InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,-259.423980712891,0.653223872184753,-25.7805461883545,158.719711303711,93.0246963500977,748.102111816406,-134.364532470703,78.9400634765625,33.6631011962891,41.1833457946777,0.0297389160841703,21.0528984069824,175.231048583984,0.216043516993523,438.994049072266,0.203545659780502,4.0,0.847586691379547,0.346776157617569,0.0,-0.500882208347321,179.607192993164,338.326904296875
InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,-52.1142921447754,0.625058352947235,-11.5961847305298,75.3545379638672,34.0327606201172,138.993072509766,-15.7008647918701,39.0257148742676,17.5445518493652,21.2233982086182,0.0319546386599541,8.85544872283936,56.7353858947754,0.446474432945251,262.251800537109,0.272993803024292,0.0,0.870465874671936,0.374941647052765,0.0,-0.172977700829506,112.961494445801,188.316024780273
InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,-127.263816833496,0.429559588432312,-24.7714519500732,-48.1838493347168,66.7281951904297,223.097473144531,-43.5265731811523,23.4146823883057,19.3539657592773,37.7513160705566,0.0379507765173912,5.64603519439697,50.2484283447266,0.463573008775711,318.603759765625,0.190252125263214,1.0,0.931539714336395,0.570440411567688,1.0,-0.372096329927444,195.101150512695,146.917297363281
InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,-182.851043701172,0.392469257116318,-32.6950225830078,-83.0974349975586,90.7022552490234,300.974151611328,-70.6516571044922,43.6011428833008,23.7667579650879,41.0366249084473,0.0215886104851961,9.19324207305908,58.594310760498,0.377435147762299,342.787994384766,0.204858437180519,1.0,0.887157440185547,0.607530772686005,0.0,-0.473230272531509,234.743286132812,151.645858764648
InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,-205.52653503418,0.410030543804169,-30.4655723571777,-71.5015258789062,93.1558227539062,348.368072509766,-81.6691665649414,23.2674198150635,20.4019641876221,44.5751953125,0.0355079174041748,7.31803512573242,64.7435760498047,0.342803776264191,374.098175048828,0.166753813624382,1.0,0.941445827484131,0.589969456195831,1.0,-0.517222762107849,234.433547973633,162.932022094727
InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,-141.45735168457,0.41458734869957,-32.9543800354004,-46.2978210449219,43.0010299682617,241.636993408203,-38.3383903503418,73.2193069458008,7.99337911605835,48.239387512207,0.0563971698284149,6.88862085342407,30.4531898498535,0.433564394712448,197.805084228516,0.461804836988449,1.0,0.729842364788055,0.585412621498108,1.0,-0.521935880184174,158.661102294922,112.36328125
InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,-107.690742492676,0.719438970088959,-24.2047328948975,154.492156982422,34.7658348083496,383.840698242188,-37.9088859558105,91.240005493164,19.6339302062988,39.7890930175781,0.0442717149853706,13.8060703277588,89.1495819091797,0.358029544353485,260.776214599609,0.261761009693146,3.0,0.740807354450226,0.280561029911041,1.0,-0.305925518274307,98.7620239257812,253.254196166992
InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,-41.1119422912598,0.880155086517334,-8.58870029449463,341.798492431641,24.2202339172363,343.042877197266,-18.4819316864014,23.5913982391357,30.9426536560059,23.2518043518066,0.0326171927154064,22.2973461151123,177.876235961914,0.432430922985077,425.959991455078,0.154916271567345,1.0,0.947522342205048,0.119844913482666,1.0,-0.0914510414004326,53.8764495849609,395.674957275391
InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,-345.043090820312,0.362425029277802,-58.1225509643555,-114.34162902832,110.103492736816,541.180419921875,-143.386489868164,264.951385498047,16.5737934112549,82.8653564453125,0.0595407076179981,8.06620693206787,62.5875587463379,0.228176265954971,150.609756469727,0.153453320264816,1.0,0.362425029277802,0.637574970722198,0.0,-0.83030641078949,264.951385498047,150.609756469727
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,-42.1271553039551,0.796739637851715,-17.9698791503906,234.709503173828,31.7909164428711,207.257080078125,-16.6604709625244,53.654182434082,19.3635158538818,32.3144454956055,0.0362712293863297,14.0764837265015,124.613960266113,0.577871263027191,341.826385498047,0.228377759456635,1.0,0.864331662654877,0.203260391950607,0.0,-0.106521427631378,80.3855361938477,315.095031738281
InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,-207.244674682617,0.706879436969757,-22.8320083618164,208.878265380859,74.7030487060547,707.028747558594,-104.62353515625,81.4330673217773,34.6278953552246,41.5602035522461,0.0370979532599449,21.5501041412354,180.151260375977,0.240300014615059,423.397918701172,0.202323764562607,2.0,0.838692426681519,0.293120592832565,1.0,-0.410522907972336,147.976348876953,356.854614257812
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,-43.3169784545898,0.745921730995178,-12.2468528747559,163.741668701172,28.1599578857422,170.486755371094,-14.4208345413208,78.6277542114258,14.9431371688843,29.4068012237549,0.0515446625649929,9.83886337280273,82.671875,0.520833790302277,254.286407470703,0.483215779066086,0.0,0.763819754123688,0.254078239202499,1.0,-0.130114555358887,84.5862426757812,248.327911376953
InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,-81.7478790283203,0.741363108158112,-15.1244878768921,187.386322021484,38.9730567932129,316.071990966797,-31.7331714630127,38.161678314209,22.3519306182861,31.7159042358398,0.0427411757409573,14.7640695571899,111.713317871094,0.428198307752609,350.021759033203,0.0925065875053406,0.0,0.901691615581512,0.258636891841888,0.0,-0.210590839385986,100.398559570312,287.784881591797
InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,-20.1048393249512,0.67695814371109,-16.7125453948975,70.6011276245117,12.855263710022,62.2360191345215,-4.01062202453613,54.8502922058105,6.98917198181152,24.22829246521,0.037675678730011,5.33082818984985,26.9391574859619,0.971684873104095,144.635101318359,0.373753756284714,1.0,0.725041031837463,0.32304185628891,0.0,-0.10078351944685,64.4421310424805,135.043258666992
InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,-55.0554733276367,0.7403444647789,-8.21020317077637,170.499496459961,32.6674766540527,212.032730102539,-19.5280780792236,13.1946887969971,24.2747230529785,21.5636577606201,0.0376473665237427,12.6852769851685,93.1433486938477,0.481080412864685,341.503509521484,0.213993474841118,1.0,0.96280026435852,0.2596555352211,1.0,-0.155217781662941,92.0993576049805,262.598846435547
InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,-24.9442749023438,0.8923020362854,-12.2295961380005,255.720596313477,11.4403057098389,231.613311767578,-8.12991523742676,35.1012420654297,13.1831369400024,30.9469413757324,0.0574287176132202,11.0948629379272,94.7855529785156,0.538345456123352,290.821838378906,0.166586115956306,2.0,0.8923020362854,0.107697933912277,1.0,-0.076534241437912,35.1012420654297,290.821838378906
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,-51.8244132995605,0.727413177490234,-5.92555618286133,152.129333496094,30.4957675933838,190.120742797852,-17.3341178894043,6.89186906814575,22.5147228240967,18.0261878967285,0.0361776761710644,14.0052766799927,81.3796615600586,0.493833303451538,327.585968017578,0.11196544021368,1.0,0.979395151138306,0.272586822509766,0.0,-0.154941245913506,91.1742553710938,243.303588867188
InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,,,,,,,,,16.6963443756104,,,10.6616563796997,,,,,0.0,,,0.0,,,
InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,-61.3575630187988,0.676805317401886,-6.07598495483398,134.536407470703,46.7835693359375,189.847061157227,-23.3443965911865,0.0,27.7879295349121,19.1856861114502,0.0344570614397526,10.9320697784424,97.9699478149414,0.122065909206867,380.464874267578,0.124977208673954,0.0,1.0,0.323194682598114,0.0,-0.161269977688789,122.964225769043,257.500640869141
InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,-21.6148529052734,0.856052577495575,-8.43269920349121,200.381225585938,11.3980283737183,150.157958984375,-6.08226299285889,22.7372760772705,18.5683097839355,17.9329204559326,0.0337614268064499,13.5516910552979,67.7838516235352,0.617441117763519,258.655456542969,0.221564680337906,1.0,0.919197380542755,0.143947437405586,1.0,-0.0768138244748116,40.5057640075684,240.886978149414
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,-61.7664642333984,0.705261766910553,-14.7378025054932,132.401641845703,30.658239364624,209.563781738281,-19.9208602905273,46.5401000976562,21.5499305725098,26.0314674377441,0.0350170508027077,10.9320697784424,73.3602905273438,0.554238498210907,275.978942871094,0.335192173719406,0.0,0.855698108673096,0.294738233089447,1.0,-0.191512614488602,95.058692932129,227.460342407227
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,-51.0199546813965,0.576375603675842,-21.7476921081543,48.2586936950684,42.2827301025391,120.436767578125,-16.1187400817871,0.0,13.64075756073,29.8933334350586,0.02578304708004,7.39924192428589,57.5291023254395,0.449470728635788,315.930114746094,0.199925646185875,0.0,1.0,0.42362442612648,0.0,-0.161491274833679,133.835708618164,182.09440612793
InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,-38.9798965454102,0.723350405693054,-10.7915296554565,145.347290039062,29.2893867492676,140.89990234375,-12.6832580566406,31.8675308227539,16.3275508880615,22.5969657897949,0.036282055079937,8.97244930267334,76.5824127197266,0.60963761806488,293.511932373047,0.192768275737762,1.0,0.902060389518738,0.276649564504623,0.0,-0.119798272848129,90.0160903930664,235.363372802734
InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,-121.902336120605,0.638019323348999,-37.4159240722656,102.068824768066,49.4916114807129,336.764770507812,-45.0749397277832,174.466888427734,12.6447582244873,67.3437957763672,0.0809380412101746,6.559241771698,87.2328567504883,0.420636683702469,195.295837402344,0.23176221549511,2.0,0.528165280818939,0.361980646848679,2.0,-0.329677194356918,133.846954345703,235.915771484375
InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,-33.7005462646484,0.751205384731293,-15.2460317611694,162.252822875977,25.9482250213623,135.455291748047,-10.8835420608521,44.9681282043457,16.2699298858643,22.3649234771729,0.022043427452445,11.8900699615479,78.347541809082,0.714009404182434,277.980407714844,0.308901399374008,1.0,0.86075758934021,0.248794615268707,0.0,-0.104352675378323,80.3478622436523,242.600692749023
InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,-94.5068664550781,0.674391746520996,-20.2246532440186,129.388748168945,44.8101654052734,290.247131347656,-35.0593566894531,60.8817100524902,25.0767230987549,35.0015563964844,0.0398329831659794,14.9632768630981,92.8097076416016,0.380082637071609,310.089813232422,0.191340863704681,2.0,0.835885763168335,0.325608253479004,0.0,-0.254755020141602,120.791389465332,250.180145263672
InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,-328.211853027344,0.189849197864532,-44.6471214294434,-181.755020141602,69.5557327270508,405.124420166016,-96.1696014404297,59.3643684387207,10.7575855255127,53.8446159362793,0.0313896201550961,9.40441417694092,16.2995586395264,0.272291779518127,233.646362304688,0.306040614843369,1.0,0.797398626804352,0.810150802135468,1.0,-1.12013602256775,237.382873535156,55.6278533935547
InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,-222.018737792969,0.242511719465256,-33.2514724731445,-215.246017456055,132.333953857422,293.098571777344,-92.797721862793,0.0,30.2807579040527,39.7773246765137,0.0156131144613028,11.7192420959473,42.3670387268066,0.162995100021362,417.972473144531,0.217010170221329,0.0,1.0,0.757488250732422,0.0,-0.531180262565613,316.609252929688,101.363227844238
InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,-168.503311157227,0.553034245967865,-28.547046661377,45.1734771728516,81.0715255737305,376.993774414062,-71.7638092041016,75.098762512207,25.8719291687012,40.9393615722656,0.0290974769741297,12.8480701446533,100.310440063477,0.33776119351387,350.790863037109,0.191861912608147,2.0,0.823666155338287,0.446965754032135,0.0,-0.395650178194046,190.35807800293,235.531555175781
InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,-95.6373596191406,0.525237858295441,-17.7295513153076,16.1957607269287,48.8780479431152,201.442672729492,-30.6864356994629,20.7934169769287,17.8407573699951,31.527322769165,0.0430021360516548,6.31924200057983,54.0746574401855,0.479131400585175,300.069030761719,0.197765305638313,1.0,0.935195207595825,0.474762141704559,1.0,-0.298063427209854,152.333343505859,168.529098510742
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,-266.192016601562,0.318258881568909,-43.8028945922852,-164.061508178711,138.888580322266,390.459106445312,-120.148559570312,65.3903961181641,21.4155864715576,62.7889213562012,0.0420639999210835,3.86641407012939,64.8376998901367,0.413545697927475,385.970092773438,0.251303434371948,0.0,0.855126023292542,0.681741118431091,1.0,-0.58975487947464,307.710998535156,143.649490356445
InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,-12.5274991989136,0.927002727985382,-6.26374959945679,245.332473754883,6.02414655685425,171.615951538086,-3.59880900382996,20.9701309204102,20.7615165710449,17.2964286804199,0.0384048968553543,17.078483581543,76.5014724731445,0.5,266.302612304688,0.0734926536679268,2.0,0.927002727985382,0.0729972869157791,0.0,-0.0436083823442459,20.9701309204102,266.302612304688
InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,-339.959106445312,0.232371255755424,-45.050163269043,-264.918640136719,188.040222167969,442.869171142578,-168.258285522461,0.0,23.1747932434082,56.3808631896973,0.0228932220488787,4.86520719528198,56.922233581543,0.142810046672821,494.936828613281,0.198917925357819,0.0,1.0,0.767628729343414,0.0,-0.686873733997345,379.927734375,115.009094238281
InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,-168.66276550293,0.64932906627655,-18.2103023529053,153.985931396484,93.2208480834961,480.971618652344,-86.9612655639648,37.6490592956543,37.6771011352539,36.6772079467773,0.0358168594539165,19.682897567749,172.614852905273,0.276937991380692,477.943511962891,0.0669617801904678,1.0,0.926979064941406,0.350670903921127,0.0,-0.327124118804932,180.803314208984,334.789245605469
InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,-198.877258300781,0.493851155042648,-31.0628776550293,-5.21416854858398,90.9919738769531,392.922485351562,-84.3232879638672,49.1581764221191,24.0447578430176,44.0796127319336,0.0307000949978828,10.2732419967651,88.7811813354492,0.339994519948959,374.838470458984,0.318322151899338,2.0,0.884059965610504,0.506148815155029,0.0,-0.469053834676743,214.605407714844,209.391235351562
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,-201.960205078125,0.702967464923859,-24.6280746459961,195.447174072266,68.8572998046875,679.926208496094,-97.2386169433594,42.7467765808105,42.8598594665527,39.3084106445312,0.0304903965443373,27.1381397247314,162.960052490234,0.260415077209473,438.727386474609,0.162676706910133,3.0,0.911216855049133,0.297032535076141,0.0,-0.419462203979492,143.013488769531,338.460662841797
InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,,,,,,,,,36.143482208252,,,30.5745182037354,,,,,4.0,,,0.0,,,
InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,-195.484375,0.276536464691162,-27.1053199768066,-220.501174926758,176.102355957031,270.206268310547,-96.4464645385742,69.0211639404297,29.4123783111572,40.3744239807129,0.0268947351723909,14.0496206283569,67.3133087158203,0.653269469738007,424.350555419922,0.396946519613266,0.0,0.860103130340576,0.723463535308838,1.0,-0.396221280097961,356.936462402344,136.435272216797
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,-50.1545867919922,0.514957427978516,-25.0772933959961,9.01097106933594,44.0098915100098,103.402442932129,-15.1076135635376,0.0,10.5471715927124,33.6911239624023,0.0285963863134384,5.21282815933228,46.7241859436035,0.5,301.220977783203,0.198054999113083,0.0,1.0,0.485042601823807,0.0,-0.166504293680191,146.104995727539,155.115966796875
InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,-100.285995483398,0.685991227626801,-21.8080730438232,140.619338989258,44.8732070922852,319.373199462891,-37.9107971191406,64.0774459838867,24.111930847168,36.9041976928711,0.0399339981377125,13.8060703277588,98.0310897827148,0.40962690114975,313.949401855469,0.177199512720108,1.0,0.830494999885559,0.314008802175522,0.0,-0.265288025140762,118.703750610352,259.323089599609
InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,-160.577621459961,0.585090100765228,-18.3325996398926,82.4192504882812,97.3179092407227,387.018096923828,-77.7686462402344,35.1144409179688,31.4899291992188,36.8519058227539,0.038238886743784,15.3100700378418,137.234008789062,0.311061859130859,449.191162109375,0.106447644531727,1.0,0.927495300769806,0.414909869432449,0.0,-0.331562608480453,200.943176269531,283.362426757812
InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,-33.1722373962402,0.828311502933502,-18.6596145629883,212.109313964844,17.9154777526855,193.211776733398,-10.7156467437744,73.0671920776367,17.603515625,32.0590286254883,0.041480328887701,13.118483543396,86.4332656860352,0.661579966545105,249.96337890625,0.350636571645737,1.0,0.773807168006897,0.171688482165337,1.0,-0.10269071161747,55.4606285095215,267.569946289062
InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,-80.0821533203125,0.592057406902313,-17.8982677459717,56.351432800293,38.2147789001465,196.307418823242,-24.5104846954346,67.9356002807617,16.2177581787109,32.8021812438965,0.0486949756741524,7.10224199295044,55.4620780944824,0.471541583538055,238.131149291992,0.193486675620079,1.0,0.778036653995514,0.407942563295364,1.0,-0.261649310588837,124.85765838623,181.209091186523
InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,-121.491149902344,0.64276921749115,-30.6184558868408,91.8768539428711,36.9855422973633,340.091491699219,-39.0918464660645,110.467567443848,16.5403442382812,45.4242744445801,0.046014092862606,11.6196556091309,66.5484848022461,0.372160762548447,211.299468994141,0.270037800073624,3.0,0.656684637069702,0.35723078250885,1.0,-0.377574890851974,114.945091247559,206.82194519043
InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,-312.045501708984,0.396409392356873,-50.0465431213379,-82.437026977539,95.562271118164,516.982055664062,-124.162353515625,100.715370178223,15.7785863876343,75.971923828125,0.0651558041572571,7.5414137840271,62.7607231140137,0.228948265314102,297.182861328125,0.153675153851509,1.0,0.746881604194641,0.603590607643127,1.0,-0.784234464168549,240.167617797852,157.730590820312
InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,,,60.6614799499512,,,23.1405181884766,,,,,5.0,,,1.0,,,
InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,-331.991058349609,0.472113013267517,-37.0297012329102,-29.3487415313721,146.169616699219,628.905578613281,-174.69660949707,76.3232116699219,35.5119285583496,57.3732757568359,0.0386606566607952,11.7720699310303,130.726043701172,0.301302284002304,449.885559082031,0.18223349750042,0.0,0.85495638847351,0.527886986732483,2.0,-0.630911290645599,277.778747558594,248.43000793457
InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,-32.9169387817383,0.86924535036087,-11.9352464675903,292.993408203125,20.5817737579346,251.745849609375,-13.0596723556519,36.6238212585449,28.6442737579346,21.3403205871582,0.0237055160105228,20.6357269287109,136.825820922852,0.47148671746254,360.122436523438,0.209037065505981,1.0,0.907689571380615,0.13075464963913,0.0,-0.0829672291874886,51.8764152526855,344.869842529297
InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,-237.140853881836,0.632312536239624,-30.7563819885254,123.398277282715,79.9530487060547,644.952209472656,-110.582008361816,79.502799987793,25.0427227020264,43.2867698669434,0.0268711633980274,18.1932773590088,137.495346069336,0.226982742547989,386.810821533203,0.213865876197815,4.0,0.829507887363434,0.367687463760376,0.0,-0.50854367017746,171.457672119141,294.85595703125
InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,,,,,,,,,40.2346878051758,,,18.0953121185303,,,,,3.0,,,3.0,,,
InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,-308.438049316406,0.436282634735107,-30.1588325500488,-70.0385437011719,170.278533935547,547.150146484375,-169.518539428711,9.02780055999756,32.1403427124023,46.6550521850586,0.0300147850066423,12.3376560211182,131.785125732422,0.308893978595734,540.575378417969,0.157588109374046,0.0,0.983573973178864,0.563717365264893,0.0,-0.561201333999634,309.820861816406,239.782318115234
InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,-51.0245170593262,0.77875030040741,-13.4163236618042,185.213531494141,24.4195289611816,230.61962890625,-16.9514255523682,43.6347732543945,19.3635158538818,26.6111335754395,0.0397169440984726,13.118483543396,85.9513854980469,0.559560000896454,288.586395263672,0.303332686424255,1.0,0.86865746974945,0.221249669790268,1.0,-0.153585985302925,73.5038299560547,258.717346191406
InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,-275.323852539062,0.140535831451416,-42.0559310913086,-290.709136962891,140.531585693359,320.343597412109,-111.331207275391,17.2591247558594,20.7999992370605,50.8670997619629,0.0217901635915041,3.42000007629395,22.9791145324707,0.260772943496704,387.105438232422,0.23927104473114,1.0,0.957317888736725,0.859464168548584,0.0,-0.6808802485466,347.536865234375,56.8277130126953
InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,-23.6067237854004,0.944754004478455,-4.58247137069702,412.132049560547,11.8597116470337,427.301788330078,-10.9376058578491,11.6337099075317,40.2234115600586,19.031702041626,0.0311858933418989,28.8565883636475,202.811157226562,0.357797801494598,451.692169189453,0.128179311752319,1.0,0.974890887737274,0.0552460215985775,1.0,-0.0509505830705166,25.5969123840332,437.728973388672
InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,-195.216690063477,0.493477642536163,-32.9348831176758,-5.21002054214478,80.7995071411133,385.405853271484,-77.9690017700195,65.3285522460938,22.2847576141357,49.5484809875488,0.0415966808795929,9.31524181365967,78.7186431884766,0.370684623718262,334.068695068359,0.225817576050758,0.0,0.836432158946991,0.506522357463837,1.0,-0.48877826333046,202.303634643555,197.093612670898
InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,-121.459869384766,0.750208914279938,-19.4962730407715,218.288269042969,47.5304641723633,486.245849609375,-52.982250213623,53.0776023864746,25.821102142334,33.5320281982422,0.0321764536201954,20.094898223877,142.750427246094,0.339600324630737,383.134368896484,0.258689552545547,3.0,0.878321528434753,0.249791070818901,0.0,-0.278442293405533,108.961853027344,327.250122070312
InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,-81.8016967773438,0.682366847991943,-19.6606731414795,131.914978027344,41.5491638183594,257.535125732422,-29.5856113433838,36.8231735229492,31.4538955688477,26.562406539917,0.0190827082842588,18.6461048126221,89.2594833374023,0.416658699512482,324.851623535156,0.223426312208176,1.0,0.898187041282654,0.317633152008057,0.0,-0.226174727082253,114.879905700684,246.794876098633
InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,-52.2063179016113,0.727850019931793,-15.0258665084839,141.032104492188,26.0667095184326,191.829208374023,-16.1570472717285,15.6633758544922,21.7467231750488,23.9674167633057,0.0288917534053326,15.2312774658203,69.7139587402344,0.606658339500427,293.821136474609,0.118422865867615,1.0,0.949388802051544,0.272150009870529,0.0,-0.168687984347343,84.2262115478516,225.258316040039
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,-23.0615558624268,0.826185345649719,-11.7310695648193,166.034774780273,11.2588939666748,132.678985595703,-5.86939382553101,44.2375526428223,11.0543441772461,24.1310329437256,0.0487209483981133,8.74565601348877,53.5163841247559,0.515679061412811,210.272323608398,0.263350993394852,2.0,0.826185345649719,0.173814669251442,1.0,-0.0906116366386414,44.2375526428223,210.272323608398
InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,-135.052658081055,0.614648640155792,-18.7324409484863,91.712532043457,61.6476173400879,350.46630859375,-54.0172996520996,43.2342872619629,25.0699291229248,37.8061408996582,0.0476875752210617,10.9320697784424,98.3300704956055,0.425906836986542,356.737823486328,0.242122560739517,1.0,0.89190673828125,0.385351330041885,1.0,-0.337655186653137,154.129791259766,245.842315673828
InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,-139.841033935547,0.809026956558228,-23.262134552002,310.103515625,48.076473236084,732.255493164062,-70.1641006469727,89.9696960449219,38.997444152832,38.5289154052734,0.0304275639355183,29.7985534667969,203.668380737305,0.216248527169228,411.772125244141,0.179498538374901,4.0,0.820685267448425,0.19097301363945,0.0,-0.278711169958115,95.8191452026367,405.922668457031
InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,-175.243347167969,0.645165801048279,-23.4578857421875,141.918563842773,84.784309387207,493.873840332031,-85.6616668701172,60.8308563232422,31.1519298553467,48.2626876831055,0.0507447086274624,13.8060703277588,154.156311035156,0.307006597518921,427.984680175781,0.1481723934412,1.0,0.87555456161499,0.354834228754044,0.0,-0.358506083488464,173.448471069336,315.367034912109
InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,-86.5878982543945,0.789840340614319,-23.6647167205811,244.853805541992,37.4960441589355,412.010070800781,-36.5742340087891,97.6764297485352,29.4462738037109,36.5322074890137,0.0304632224142551,20.6357269287109,140.9208984375,0.339877158403397,324.717864990234,0.265375077724457,2.0,0.768755316734314,0.210159659385681,1.0,-0.204993054270744,88.7702407836914,333.624053955078
InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,-19.5575580596924,0.898977339267731,-7.63558959960938,229.565536499023,8.36133861541748,193.595718383789,-5.62656211853027,23.5913982391357,19.0015163421631,20.3808879852295,0.0443018153309822,14.4384841918945,74.4056091308594,0.465595871210098,264.10107421875,0.181707128882408,2.0,0.91799783706665,0.10102267563343,2.0,-0.0679807811975479,29.0634632110596,258.628997802734
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,-96.8792572021484,0.675370156764984,-20.4845600128174,126.642822265625,42.323169708252,298.429931640625,-34.9804725646973,92.8651351928711,19.2583446502686,41.517406463623,0.0582509748637676,10.6616563796997,88.0504531860352,0.436047166585922,268.207733154297,0.263501137495041,0.0,0.742807805538177,0.324629843235016,1.0,-0.268309414386749,117.215034484863,243.857849121094
InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,-169.36589050293,0.641774296760559,-19.1345062255859,132.87174987793,78.6624069213867,472.790954589844,-79.3653945922852,42.4335098266602,32.1167221069336,43.9866027832031,0.0530344136059284,14.9632768630981,140.926528930664,0.281295627355576,426.169677734375,0.196526169776917,2.0,0.909446835517883,0.358225733041763,0.0,-0.36142709851265,167.86572265625,300.737457275391
InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,-53.8829154968262,0.846421599388123,-18.9747180938721,227.477844238281,16.5553493499756,350.849609375,-17.6911163330078,83.2306365966797,21.9323081970215,38.3187065124512,0.0589171685278416,18.1076908111572,91.2420425415039,0.369088262319565,245.094497680664,0.19631652534008,3.0,0.746499359607697,0.153578385710716,1.0,-0.164114505052567,50.423641204834,277.901489257812
InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,-18.6276817321777,0.870269536972046,-3.9346227645874,244.113922119141,14.0971393585205,143.587585449219,-6.14049434661865,7.03913116455078,15.4747228622437,14.2474126815796,0.0312846712768078,12.6852769851685,94.5677108764648,0.72658497095108,322.604400634766,0.279890567064285,1.0,0.978646218776703,0.129730433225632,1.0,-0.0565085634589195,42.7647972106934,286.878723144531
InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,-73.5275650024414,0.621727347373962,-25.0393905639648,78.995979309082,39.8270683288574,194.377166748047,-23.8581581115723,64.6092300415039,12.9295511245728,38.4874420166016,0.0414450466632843,8.07244873046875,65.4596099853516,0.652766108512878,259.869873046875,0.35086378455162,1.0,0.80088323354721,0.378272622823715,1.0,-0.226601853966713,122.741561889648,201.737533569336
InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,-129.862762451172,0.641831815242767,-21.0102405548096,115.765640258789,59.6539077758789,362.574829101562,-52.9981384277344,59.8450317382812,29.9303092956543,36.9584617614746,0.0390783585608006,17.1496906280518,106.898887634277,0.335459798574448,348.263763427734,0.160438537597656,2.0,0.853360116481781,0.35816815495491,0.0,-0.31820622086525,146.171585083008,261.937225341797
InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,-68.8164672851562,0.771667540073395,-21.5653667449951,257.575225830078,51.3145446777344,301.387115478516,-32.6233673095703,73.8077926635742,28.2754802703857,33.3189353942871,0.0247932411730289,19.2445182800293,173.421524047852,0.413069576025009,400.255554199219,0.181147009134293,1.0,0.844308137893677,0.228332489728928,0.0,-0.145163014531136,108.244064331055,365.819274902344
InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,-61.1360054016113,0.602670550346375,-19.8787498474121,63.6608390808105,38.1894683837891,153.867294311523,-18.9536781311035,0.0,21.5879306793213,25.8922500610352,0.0193968340754509,11.7720699310303,57.9259071350098,0.337834596633911,310.024810791016,0.164897680282593,0.0,1.0,0.397329449653625,0.0,-0.197197154164314,123.181976318359,186.842819213867
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,-151.763122558594,0.633451163768768,-27.1270961761475,103.759124755859,55.3961791992188,414.032470703125,-58.9984016418457,118.141677856445,22.7851371765137,46.7129135131836,0.0503811128437519,11.158863067627,95.7328720092773,0.338392823934555,270.611511230469,0.205735564231873,2.0,0.696101069450378,0.366548836231232,2.0,-0.390384256839752,142.497039794922,246.256164550781
InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,-64.6228866577148,0.619913339614868,-23.8209419250488,87.7053146362305,50.8322563171387,170.021453857422,-23.6327743530273,0.0,19.8279304504395,32.8264198303223,0.0246251188218594,11.7720699310303,82.9063415527344,0.373046219348907,365.702880859375,0.107733801007271,0.0,1.0,0.380086660385132,0.0,-0.176708698272705,138.998779296875,226.7041015625
InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,-89.0684661865234,0.483241498470306,-25.4217891693115,-11.5160646438599,61.0050811767578,172.359939575195,-30.6029415130615,0.0,15.4007577896118,34.5419578552246,0.0265438351780176,7.39924192428589,57.0482864379883,0.340854078531265,343.588958740234,0.193016529083252,0.0,1.0,0.516758501529694,0.0,-0.259229719638824,177.552505493164,166.036437988281
InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,-129.171188354492,0.471498876810074,-27.6273384094238,-18.6742649078369,56.7216987609863,244.410446166992,-42.3172378540039,97.5720291137695,15.5491724014282,46.2402610778809,0.0568149872124195,6.11282777786255,50.6038970947266,0.462030112743378,230.033828735352,0.294157326221466,1.0,0.702166438102722,0.528501093387604,1.0,-0.394288420677185,173.140060424805,154.465789794922
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,-103.319938659668,0.569118320941925,-28.2313899993896,53.6229438781738,64.8355255126953,239.787261962891,-40.0785179138184,77.7479553222656,11.8427581787109,49.6208229064941,0.0551406405866146,6.559241771698,85.63623046875,0.638587474822998,310.158935546875,0.339341580867767,1.0,0.799570560455322,0.430881679058075,1.0,-0.266352415084839,167.141967773438,220.764923095703
InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,-67.4223861694336,0.543615400791168,-13.5565118789673,26.8375453948975,43.1993026733398,147.731521606445,-20.7432613372803,15.8748607635498,17.8407573699951,21.779411315918,0.0267271157354116,8.29924201965332,51.4561767578125,0.487146615982056,291.786437988281,0.335770219564438,1.0,0.948401510715485,0.456384599208832,0.0,-0.219144850969315,140.411880493164,167.249420166016
InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,-60.6389045715332,0.658884108066559,-9.94960021972656,100.942771911621,34.4216461181641,177.766265869141,-19.2626552581787,21.529727935791,21.607551574707,22.8898124694824,0.0407358333468437,8.97244930267334,66.4872970581055,0.456806927919388,296.131958007812,0.149195104837418,1.0,0.932224333286285,0.341115921735764,0.0,-0.190891459584236,108.359451293945,209.302230834961
InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,-73.0441055297852,0.754931151866913,-15.5793933868408,200.308380126953,37.8251495361328,298.055419921875,-28.6966648101807,74.2333374023438,27.7371025085449,33.852481842041,0.0465120710432529,15.3048982620239,116.519828796387,0.475043147802353,318.634307861328,0.28706431388855,0.0,0.811047434806824,0.24506887793541,1.0,-0.185925468802452,96.2796325683594,296.588012695312
InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,-75.1564788818359,0.780419170856476,-19.6181602478027,192.015380859375,25.7389698028564,342.2724609375,-25.7314796447754,74.2348937988281,20.9675159454346,32.1436080932617,0.036584310233593,17.908483505249,91.4796752929688,0.378663122653961,268.137176513672,0.258468717336655,3.0,0.783174812793732,0.219580844044685,0.0,-0.219516947865486,75.178352355957,267.193725585938
InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,-201.765426635742,0.554747045040131,-36.3219451904297,43.5808181762695,70.5368804931641,453.147857666016,-80.306640625,121.286918640137,20.656343460083,60.9711265563965,0.0619295388460159,8.08565616607666,87.8829116821289,0.302698880434036,276.73291015625,0.192760556936264,3.0,0.695274174213409,0.445252954959869,3.0,-0.506923019886017,177.219512939453,220.800323486328
InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,-266.391571044922,0.707883417606354,-21.1297855377197,295.195587158203,147.257141113281,911.935729980469,-189.138748168945,51.6414108276367,36.7314796447754,45.1073112487793,0.0337710306048393,30.8545188903809,356.846832275391,0.237950250506401,658.361389160156,0.249823182821274,3.0,0.927265882492065,0.292116612195969,0.0,-0.375197887420654,207.403610229492,502.599182128906
InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,-27.5365695953369,0.843015670776367,-5.79329442977905,226.597885131836,17.1269569396973,175.409652709961,-9.09539890289307,11.2206726074219,20.6971015930176,13.91734790802,0.024595795199275,17.2208976745605,91.9728164672852,0.706711530685425,319.081878662109,0.111853905022144,1.0,0.966029107570648,0.156984344124794,0.0,-0.0833677127957344,51.8523292541504,278.450225830078
InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,,,,,,,,,23.2051372528076,,,13.4948625564575,,,,,2.0,,,1.0,,,
InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,-50.0146064758301,0.543700516223907,-23.8229598999023,26.4844436645508,41.8984680175781,109.609176635742,-15.1555242538452,0.0,13.64075756073,31.2260551452637,0.0244308896362782,7.39924192428589,49.9238395690918,0.479308158159256,303.02197265625,0.139952003955841,0.0,1.0,0.45629945397377,0.0,-0.165052741765976,138.268753051758,164.753204345703
InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,-132.977188110352,0.471863895654678,-24.709415435791,-17.9662208557129,53.8358726501465,251.785827636719,-42.4560966491699,57.7239418029785,17.3999652862549,39.1967964172363,0.04537608101964,6.72203493118286,48.0997314453125,0.454008400440216,261.549621582031,0.276288628578186,0.0,0.819202244281769,0.528136074542999,1.0,-0.416499197483063,168.619888305664,150.653671264648
InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,-43.0573844909668,0.777929246425629,-14.7364187240601,204.824417114258,30.152702331543,193.890411376953,-15.8659143447876,47.0470848083496,22.4571018218994,22.9867210388184,0.0223899111151695,16.2628974914551,105.627014160156,0.569150924682617,321.435913085938,0.24625052511692,1.0,0.872322261333466,0.22207073867321,0.0,-0.116850398480892,81.8292922973633,286.653717041016
InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,-98.966911315918,0.418585747480392,-21.8379325866699,-62.191032409668,84.8164749145508,170.217544555664,-37.7996063232422,0.0,17.5871715545654,33.3870658874512,0.0302379317581654,5.21282815933228,61.063117980957,0.286732971668243,381.941864013672,0.218197420239449,0.0,1.0,0.58141428232193,0.0,-0.259115099906921,222.066452026367,159.875427246094
InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,-32.9801025390625,0.821045577526093,-14.2840356826782,217.153015136719,20.4682483673096,184.293319702148,-11.1537561416626,75.5932235717773,14.5099296569824,30.9039268493652,0.049142699688673,10.9320697784424,93.9086456298828,0.726159512996674,262.603302001953,0.384863525629044,1.0,0.77648138999939,0.178954407572746,1.0,-0.0975175648927689,60.5217590332031,277.674774169922
InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,-184.520263671875,0.535167217254639,-43.8428497314453,25.4594593048096,60.9057579040527,396.960540771484,-66.7920684814453,163.373199462891,18.7267570495605,66.5772476196289,0.062806211411953,7.51724195480347,70.1214904785156,0.328806936740875,198.603668212891,0.198836371302605,1.0,0.548663973808289,0.464832752943039,2.0,-0.509757041931152,168.258697509766,193.718154907227
InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,-31.9669570922852,0.749363899230957,-14.7474031448364,152.861129760742,23.5456523895264,127.54328918457,-9.79794120788574,42.6043815612793,16.2699298858643,21.0783042907715,0.0206553265452385,11.8900699615479,70.3979187011719,0.718996107578278,263.897766113281,0.317445576190948,1.0,0.860998094081879,0.250636130571365,0.0,-0.104296021163464,76.8205108642578,229.681640625
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,-161.149887084961,0.752228200435638,-23.5915584564209,260.748046875,66.1982803344727,650.396423339844,-83.296630859375,81.7824935913086,31.3926887512207,48.7346038818359,0.0486430115997791,21.1473121643066,200.976119995117,0.258839070796967,435.106658935547,0.221418976783752,3.0,0.841779410839081,0.247771799564362,1.0,-0.311768770217896,128.070556640625,388.818603515625
InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,-97.165153503418,0.562743782997131,-24.6314811706543,39.9503898620605,44.3176803588867,222.215591430664,-30.9336414337158,86.3403549194336,17.0129642486572,41.2616539001465,0.0522367618978024,7.62703514099121,57.0363464355469,0.425883561372757,232.021118164062,0.218627825379372,1.0,0.728797733783722,0.437256246805191,0.0,-0.305203884840012,139.205535888672,179.15592956543
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,-91.5464401245117,0.854817688465118,-9.63796424865723,418.186920166016,50.4178161621094,630.56201171875,-53.9481620788574,21.1173934936523,47.2634124755859,30.3776931762695,0.0351939387619495,28.8565883636475,296.854644775391,0.282651275396347,568.180908203125,0.115978896617889,1.0,0.964165210723877,0.14518229663372,1.0,-0.155348226428032,85.555679321289,503.742614746094
InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,-70.3969879150391,0.751174747943878,-12.2838487625122,184.380630493164,33.5207023620605,282.917358398438,-25.8382663726807,35.3179168701172,21.92551612854,22.6930637359619,0.0283601582050323,15.9924840927124,101.195129394531,0.401249706745148,331.718627929688,0.37431925535202,2.0,0.903775453567505,0.248825252056122,0.0,-0.19179829955101,91.3279647827148,275.708587646484
InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,-39.9598960876465,0.701217830181122,-5.41036558151245,129.956817626953,31.1573181152344,133.742568969727,-12.9040794372559,0.0,20.7479305267334,15.0200490951538,0.0297581851482391,10.9320697784424,73.1237182617188,0.148478701710701,322.925750732422,0.149769186973572,0.0,1.0,0.298782199621201,0.0,-0.123743303120136,96.4844589233398,226.441284179688
InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,-86.2804718017578,0.690770745277405,-10.400185585022,144.916473388672,44.6100158691406,279.017852783203,-32.7709045410156,11.2802810668945,24.2747230529785,26.1578407287598,0.0414873473346233,12.6852769851685,99.6519470214844,0.3874451816082,368.538055419922,0.174585074186325,1.0,0.97030085325241,0.309229224920273,1.0,-0.227162480354309,117.450927734375,262.367401123047
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,-165.372329711914,0.758768916130066,-20.4555206298828,247.860046386719,55.3301696777344,685.534973144531,-79.2003707885742,95.4747924804688,32.8678932189941,43.3762168884277,0.0478589758276939,21.5501041412354,174.035690307617,0.237805634737015,383.44677734375,0.197957754135132,2.0,0.800646305084229,0.241231054067612,1.0,-0.345301479101181,115.530754089355,363.390808105469
InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,-38.0668296813965,0.850785434246063,-13.3738317489624,282.893432617188,24.261287689209,255.114700317383,-15.3496332168579,42.461986541748,28.6442737579346,23.0232639312744,0.0239304304122925,20.6357269287109,138.332000732422,0.473349720239639,360.7666015625,0.20480090379715,1.0,0.894694983959198,0.149214565753937,0.0,-0.094405084848404,60.1675796508789,343.061004638672
InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,-91.1472625732422,0.616003155708313,-15.9573202133179,85.8677749633789,52.6003112792969,237.364624023438,-33.7344779968262,61.2349739074707,19.3113441467285,31.6629753112793,0.0424351505935192,10.6086559295654,84.3807983398438,0.454501152038574,308.874603271484,0.198910474777222,1.0,0.834549069404602,0.383996814489365,1.0,-0.246271014213562,142.120910644531,227.988677978516
InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,-31.2349243164062,0.896676421165466,-13.234673500061,316.536987304688,16.4480934143066,302.302001953125,-12.4623098373413,59.2867279052734,26.8842735290527,28.8050498962402,0.039024829864502,19.6777267456055,142.742050170898,0.52226310968399,339.699645996094,0.276798814535141,1.0,0.851406633853912,0.103323571383953,1.0,-0.0782856866717339,41.2246971130371,357.761688232422
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,-227.902084350586,0.388357847929001,-36.2386131286621,-85.9510955810547,90.6324691772461,372.606872558594,-87.7286529541016,55.665096282959,19.5181713104248,49.8319282531738,0.0353128015995026,8.64182758331299,57.5464401245117,0.264708876609802,329.275024414062,0.431733995676041,1.0,0.855392873287201,0.611642181873322,0.0,-0.592045485973358,235.445617675781,149.494522094727
InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,-46.1529579162598,0.780636787414551,-5.02968883514404,230.615737915039,37.0333137512207,210.395141601562,-18.9632987976074,0.0,26.9351024627686,16.1994857788086,0.027185095474124,15.3048982620239,131.78857421875,0.119644358754158,410.879425048828,0.12166415899992,0.0,1.0,0.21936322748661,0.0,-0.112327255308628,90.1318359375,320.747589111328
InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,-130.642578125,0.353609681129456,-28.818775177002,-127.071792602539,121.761093139648,202.110977172852,-56.701114654541,0.0,19.1003799438477,39.7665138244629,0.0252242106944323,4.53962087631226,66.6097564697266,0.279885351657867,434.017120361328,0.212951257824898,0.0,1.0,0.646390318870544,0.0,-0.301007896661758,280.544464111328,153.47265625
InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,-52.0958061218262,0.787474274635315,-5.6604175567627,216.919189453125,30.2516822814941,245.127059936523,-19.6549415588379,5.27198505401611,28.7018947601318,18.1301937103271,0.033051386475563,18.3781051635742,112.091934204102,0.423399031162262,372.012542724609,0.0979548022150993,1.0,0.986026525497437,0.212525740265846,0.0,-0.138080954551697,80.1826705932617,297.101867675781
InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,-66.0221786499023,0.668902099132538,-9.59420680999756,117.376739501953,39.9751777648926,199.403793334961,-22.9407081604004,19.3796997070312,19.4211368560791,23.1207637786865,0.0389287360012531,10.4988632202148,80.7600402832031,0.50793445110321,328.090026855469,0.222293540835381,1.0,0.944226205348969,0.331097900867462,1.0,-0.19000843167305,115.046501159668,232.423233032227
InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,-59.9922981262207,0.659047842025757,-24.3937568664551,91.9671936035156,28.4999408721924,175.955169677734,-17.3448581695557,81.278678894043,15.7383441925049,31.7187881469727,0.0253357831388712,10.6616563796997,55.0893173217773,0.491292715072632,207.839385986328,0.224844977259636,2.0,0.718873739242554,0.340952187776566,0.0,-0.207501038908958,98.575439453125,190.542633056641
InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,-144.480911254883,0.452023506164551,-22.0845909118652,-36.1609268188477,77.8258819580078,263.662628173828,-54.4492073059082,21.3235607147217,18.3647575378418,36.6282730102539,0.0385916456580162,7.15524196624756,64.1982421875,0.43228867650032,355.537322998047,0.180824369192123,1.0,0.943417966365814,0.547976493835449,1.0,-0.383379966020584,206.51091003418,170.349975585938
InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,-41.0055122375488,0.825221240520477,-14.5856304168701,252.692398071289,26.3788032531738,234.613845825195,-15.9303560256958,38.9361152648926,21.6618957519531,27.26100730896,0.0326270386576653,15.7381048202515,124.548042297363,0.546405911445618,349.556945800781,0.195747256278992,1.0,0.899776577949524,0.1747787296772,1.0,-0.105550184845924,67.9003219604492,320.592712402344
InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,-156.941635131836,0.806725323200226,-20.2135791778564,344.752349853516,61.0422096252441,812.013427734375,-88.1994400024414,72.6730804443359,56.807788848877,39.0044555664062,0.0334363952279091,33.7542114257812,254.789169311523,0.229145035147667,489.315673828125,0.183492049574852,2.0,0.870685875415802,0.193274676799774,1.0,-0.27926117181778,108.618202209473,453.370574951172
InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,-379.287963867188,0.253644645214081,-54.9677581787109,-206.506881713867,131.108444213867,508.186859130859,-158.968688964844,112.846374511719,22.217586517334,72.607795715332,0.0420878790318966,3.86641407012939,44.5564613342285,0.293390810489655,306.277587890625,0.179367944598198,0.0,0.73075658082962,0.746355354785919,2.0,-0.904954135417938,312.8154296875,106.308547973633
InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,,40.8294448852539,,,26.6905536651611,,,,,0.0,,,0.0,,,
InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,-16.8242282867432,0.835216104984283,-2.83269047737122,197.427658081055,14.2896337509155,102.098731994629,-4.95436859130859,0.0,18.9879302978516,11.6483058929443,0.0299363937228918,10.9320697784424,72.4277801513672,0.243879184126854,294.478210449219,0.164927110075951,0.0,1.0,0.164783909916878,0.0,-0.0571323372423649,48.5252685546875,245.952926635742
InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,-42.8350639343262,0.755180299282074,-10.2600364685059,224.360137939453,47.3133277893066,174.965759277344,-18.8307666778564,0.0,22.7951011657715,19.1894702911377,0.0203121267259121,17.5848979949951,145.944519042969,0.405542314052582,439.611022949219,0.0950225442647934,0.0,1.0,0.244819700717926,0.0,-0.097438558936119,107.625434875488,331.985565185547
InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,-39.688850402832,0.783715426921844,-19.4737339019775,177.897384643555,21.2587947845459,183.5029296875,-12.4429998397827,74.7583312988281,10.8847579956055,31.2532291412354,0.0375724993646145,9.43324184417725,77.0320739746094,0.545291900634766,238.755416870117,0.440886080265045,2.0,0.761546909809113,0.216284543275833,0.0,-0.12659364938736,67.8081741333008,245.70556640625
InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,-67.5444641113281,0.728786587715149,-13.3496503829956,169.627792358398,37.2721290588379,249.045425415039,-25.0395355224609,39.7728080749512,24.6435165405273,25.1475028991699,0.0318248569965363,13.118483543396,100.155166625977,0.535645842552185,330.939056396484,0.324218541383743,0.0,0.892712354660034,0.271213442087173,1.0,-0.182202056050301,100.542045593262,270.169830322266
InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,-98.6096725463867,0.570828676223755,-25.1851539611816,49.8489265441895,53.1452140808105,229.767608642578,-34.7005386352539,47.37744140625,14.9363441467285,39.7634620666504,0.0414276570081711,8.74565601348877,70.6869506835938,0.600044727325439,304.5205078125,0.321850091218948,1.0,0.865365982055664,0.429171323776245,1.0,-0.280222356319427,151.024505615234,200.873428344727
InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,-38.393741607666,0.72467702627182,-17.4744682312012,133.317169189453,24.2346744537354,139.449844360352,-11.3908939361572,52.6574211120605,16.2699298858643,24.8843975067139,0.0249756462872028,11.8900699615479,63.7880439758301,0.643676042556763,244.02880859375,0.260570973157883,1.0,0.822514772415161,0.275322943925858,0.0,-0.129408568143845,81.6845245361328,215.001693725586
InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,-202.965744018555,0.513822078704834,-31.605899810791,12.1056365966797,93.2318649291992,417.472137451172,-88.8806686401367,75.7918319702148,20.9267578125,51.1602973937988,0.0446539483964443,8.11324214935303,98.5330429077148,0.28859880566597,362.117889404297,0.23945440351963,2.0,0.826923608779907,0.486177921295166,1.0,-0.463487654924393,212.902038574219,225.007675170898
InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,-53.5385398864746,0.758629202842712,-9.7042579650879,177.919219970703,28.5571918487549,221.810333251953,-18.4154319763184,21.8242511749268,22.5147228240967,24.1360130310059,0.041956938803196,11.3652772903442,89.7553329467773,0.469004660844803,322.141632080078,0.192444369196892,1.0,0.936551094055176,0.24137082695961,1.0,-0.155650734901428,83.0233306884766,260.942565917969
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,-55.9762229919434,0.782341420650482,-17.3829040527344,213.226486206055,31.0347881317139,257.174468994141,-21.1368427276611,53.9110565185547,19.3635158538818,30.9825401306152,0.0360156074166298,13.118483543396,111.549949645996,0.580548107624054,323.692901611328,0.307953417301178,1.0,0.857228577136993,0.217658549547195,1.0,-0.148240566253662,82.1887283325195,295.415222167969
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,-275.821411132812,0.647183120250702,-21.9759750366211,192.065155029297,150.200164794922,781.769348144531,-179.965194702148,11.7663850784302,46.1426887512207,37.9713706970215,0.0245151463896036,30.3633117675781,275.516906738281,0.268412441015244,640.70361328125,0.182991549372673,2.0,0.981966376304626,0.352816879749298,0.0,-0.422734260559082,230.202423095703,422.267578125
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,-113.745750427246,0.516084551811218,-21.0157299041748,12.4925680160522,72.9786605834961,235.052932739258,-44.1721305847168,82.4673080444336,15.3627576828003,40.4689521789551,0.0500931479036808,6.559241771698,77.8300323486328,0.595431268215179,305.873657226562,0.35981348156929,0.0,0.787642002105713,0.483915477991104,1.0,-0.292901754379272,187.924194335938,200.416763305664
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,-176.62174987793,0.73907482624054,-17.8499126434326,282.347442626953,90.9820938110352,676.90576171875,-104.295166015625,43.6584167480469,44.5386161804199,36.7799758911133,0.0320576801896095,28.4233818054199,257.708282470703,0.336263597011566,546.841674804688,0.184024453163147,1.0,0.926065325737,0.26092517375946,1.0,-0.299105376005173,154.07633972168,436.423767089844
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,-237.797988891602,0.619967639446259,-26.0452938079834,120.063659667969,95.1601943969727,625.730895996094,-118.994132995605,18.0620632171631,38.1946868896484,46.3212928771973,0.0405195727944374,26.9053115844727,155.24006652832,0.237717106938362,482.338043212891,0.280326962471008,4.0,0.963904738426208,0.380032330751419,0.0,-0.475215703248978,190.168212890625,310.231872558594
InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,-31.7899684906006,0.72389554977417,-6.87189674377441,135.160537719727,25.1548881530762,115.137466430664,-9.59543323516846,0.0,17.2279300689697,15.0013914108276,0.0269332677125931,10.9320697784424,65.951530456543,0.250435680150986,301.838409423828,0.140902906656265,0.0,1.0,0.27610445022583,0.0,-0.105321153998375,83.3389282226562,218.499465942383
InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,-43.328498840332,0.793325901031494,-13.9214363098145,175.41731262207,18.478645324707,209.646484375,-12.9558429718018,37.8975486755371,14.9431371688843,26.6388683319092,0.0425311736762524,12.4148626327515,70.9309387207031,0.51909738779068,261.116821289062,0.177729547023773,2.0,0.873258411884308,0.206674098968506,1.0,-0.144904404878616,61.7985229492188,237.215835571289
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,-137.094848632812,0.878651797771454,-19.8529472351074,468.037658691406,46.3505439758301,1129.76428222656,-84.7289657592773,55.2472801208496,44.2842407226562,48.6966438293457,0.0466702543199062,33.4677619934082,335.612670898438,0.209955886006355,562.784423828125,0.0740679726004601,2.0,0.910607695579529,0.121348194777966,1.0,-0.221824944019318,74.9970321655273,543.03466796875
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,-136.549057006836,0.474105417728424,-27.869743347168,-18.904125213623,70.0703811645508,259.651000976562,-49.8432769775391,47.6736183166504,19.1599655151367,44.1013221740723,0.0444675087928772,7.68003511428833,63.169979095459,0.4180548787117,317.347412109375,0.210457667708397,1.0,0.869394898414612,0.525894582271576,0.0,-0.374085426330566,191.962585449219,173.058456420898
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,-41.4140090942383,0.718735337257385,-5.60900402069092,145.960220336914,31.310245513916,147.242126464844,-13.8176097869873,0.0,20.7479305267334,16.1855335235596,0.0316998735070229,10.9320697784424,80.0092620849609,0.139904662966728,333.645782470703,0.140554934740067,0.0,1.0,0.281264692544937,0.0,-0.124125681817532,93.8427734375,239.803009033203
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,-55.9762229919434,0.782341420650482,-17.3829040527344,213.226486206055,31.0347881317139,257.174468994141,-21.1368427276611,53.9110565185547,19.3635158538818,30.9825401306152,0.0360156074166298,13.118483543396,111.549949645996,0.580548107624054,323.692901611328,0.307953417301178,1.0,0.857228577136993,0.217658549547195,1.0,-0.148240566253662,82.1887283325195,295.415222167969
InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,,,,,,,,,24.6883087158203,,,17.0316905975342,,,,,1.0,,,0.0,,,
InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,-73.7545928955078,0.712303996086121,-26.2516422271729,143.786346435547,32.990795135498,256.362945556641,-24.9757518768311,103.595558166504,13.1831369400024,44.2436599731445,0.0531312935054302,9.17886257171631,81.6816177368164,0.517098367214203,235.03759765625,0.277611494064331,2.0,0.69407731294632,0.287696003913879,2.0,-0.217800870537758,97.4234085083008,241.209747314453
InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,-36.6826210021973,0.787471115589142,-4.33478879928589,219.241500854492,30.9040203094482,172.600646972656,-13.9881048202515,0.0,23.4151020050049,13.076735496521,0.0229250155389309,15.3048982620239,114.506912231445,0.1672582924366,381.327850341797,0.136309921741486,0.0,1.0,0.212528854608536,0.0,-0.096197061240673,81.0431747436523,300.28466796875
InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,-239.373458862305,0.428329527378082,-48.4382972717285,-61.5117721557617,105.274108886719,418.726287841797,-102.722099304199,167.874771118164,19.1911716461182,74.8478469848633,0.0615422092378139,5.21282815933228,78.8776168823242,0.366105407476425,261.254241943359,0.222823843359947,0.0,0.608801186084747,0.571670472621918,2.0,-0.55781227350235,245.320404052734,183.808624267578
InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,-53.9006233215332,0.773498475551605,-6.83542537689209,204.381088256836,31.621524810791,237.970230102539,-20.1395435333252,11.1035661697388,25.6083087921143,19.3945865631104,0.0336128100752831,14.8716907501221,107.986907958984,0.453236699104309,362.538543701172,0.200786650180817,1.0,0.970282912254333,0.226501539349556,1.0,-0.144257351756096,84.6305160522461,289.011596679688
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,-145.189422607422,0.818234086036682,-21.4538383483887,329.053009033203,48.5837211608887,798.771423339844,-75.0626907348633,83.2801361083984,45.1846199035645,36.6450157165527,0.0293834172189236,34.1713829040527,218.703598022461,0.204458981752396,433.718231201172,0.169215217232704,4.0,0.838916063308716,0.181765899062157,0.0,-0.28083148598671,93.9726791381836,423.025695800781
InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,-65.5753402709961,0.561887741088867,-32.787670135498,35.4303894042969,35.8978309631348,149.677032470703,-18.7707633972168,125.40845489502,8.81358623504639,50.3997688293457,0.0615275539457798,3.50641393661499,46.0396842956543,0.5,160.838836669922,0.268515735864639,2.0,0.561887741088867,0.438112258911133,0.0,-0.229086324572563,125.40845489502,160.838836669922
InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,-31.8107719421387,0.849585175514221,-13.977165222168,251.538345336914,19.4685249328613,211.486938476562,-11.4444627761841,45.6231422424316,27.7371025085449,25.8270683288574,0.032937727868557,16.2628974914551,109.963691711426,0.507873058319092,314.143768310547,0.236114040017128,1.0,0.873186945915222,0.15041483938694,0.0,-0.0884205102920532,54.1142768859863,305.652618408203
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,-112.31916809082,0.426114678382874,-23.3299694061279,-55.9985694885254,82.414321899414,195.717086791992,-42.564022064209,0.0,18.1111717224121,33.7025527954102,0.0273714661598206,6.048828125,61.1933250427246,0.252347499132156,378.955993652344,0.248479709029198,0.0,1.0,0.573885321617126,0.0,-0.296391040086746,217.477279663086,161.478713989258
InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,-174.553451538086,0.416791051626205,-27.6529960632324,-65.7416687011719,91.0134353637695,299.298309326172,-68.9555282592773,19.7036762237549,19.877965927124,41.5594940185547,0.035202793776989,6.4820351600647,65.0428695678711,0.397027879953384,375.3359375,0.169525042176247,1.0,0.95012229681015,0.583208978176117,1.0,-0.441863149404526,230.390640258789,164.648971557617
InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,-32.9748001098633,0.698497831821442,-14.5902156829834,97.8869476318359,18.3302555084229,109.368370056152,-8.13057422637939,68.0856857299805,8.75596523284912,26.972448348999,0.0502180568873882,5.46603488922119,42.4661712646484,0.601848840713501,178.483627319336,0.557863891124725,0.0,0.723867952823639,0.301502168178558,1.0,-0.133734405040741,74.3411865234375,172.228134155273
InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,-157.323822021484,0.477788299322128,-33.964038848877,-15.277663230896,61.7641334533691,301.264434814453,-54.1052398681641,95.2346649169922,19.4379653930664,52.6281394958496,0.0542702898383141,6.84403514862061,56.5099906921387,0.4108926653862,248.675384521484,0.248917564749718,1.0,0.723082661628723,0.522211730480194,1.0,-0.457456290721893,179.593856811523,164.316192626953
InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,-25.6030769348145,0.934605181217194,-7.09272289276123,416.976440429688,15.0493154525757,391.515258789062,-12.2822742462158,19.7036762237549,34.0362396240234,25.2591896057129,0.0378689989447594,24.4837608337402,215.080688476562,0.404318630695343,460.015014648438,0.144845172762871,1.0,0.958926618099213,0.0653948411345482,1.0,-0.0533710233867168,31.3711261749268,448.347564697266
InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,-78.95068359375,0.747465431690216,-19.3747100830078,190.625839233398,37.4623870849609,312.633148193359,-30.4083728790283,46.8856620788574,24.2171020507812,34.328067779541,0.0388241074979305,15.3048982620239,110.883178710938,0.46796640753746,338.270904541016,0.260540932416916,1.0,0.878268539905548,0.252534598112106,1.0,-0.204983353614807,97.2653503417969,287.891204833984
InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,-46.9967346191406,0.918419420719147,-7.87156915664673,494.290191650391,28.4621047973633,576.077575683594,-27.759256362915,19.3796997070312,43.3169975280762,28.0160465240479,0.0341048277914524,31.0430030822754,320.421295166016,0.338333487510681,571.283813476562,0.121206320822239,1.0,0.967189967632294,0.0815805643796921,1.0,-0.0795660018920898,48.1866645812988,542.476867675781
InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,-210.967330932617,0.576540291309357,-21.5166187286377,82.7076950073242,123.612800598145,498.199340820312,-113.983215332031,14.2963895797729,30.6271362304688,41.9878273010254,0.0378894060850143,13.0108633041382,168.298812866211,0.336067259311676,525.992065429688,0.137271896004677,0.0,0.973539352416992,0.423459678888321,0.0,-0.390471667051315,228.790374755859,311.498077392578
InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,-60.6320953369141,0.695090889930725,-16.8574638366699,116.170150756836,27.028715133667,198.85302734375,-18.0521984100342,39.4450454711914,18.0299301147461,27.1464328765869,0.0345576591789722,10.9320697784424,61.6164474487305,0.565056145191193,258.288330078125,0.317084610462189,1.0,0.867515563964844,0.304909080266953,1.0,-0.203645601868629,90.7816162109375,206.951766967773
InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,-44.7707595825195,0.748458564281464,-15.4138193130493,177.672088623047,32.1573371887207,177.985610961914,-16.0077285766602,38.5826835632324,15.4747228622437,26.6941375732422,0.0315490365028381,11.3652772903442,95.6837692260742,0.662882149219513,318.966064453125,0.237474218010902,1.0,0.89209109544754,0.251541465520859,1.0,-0.12521581351757,89.9383316040039,267.610412597656
InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,-94.4482269287109,0.375036418437958,-19.0446834564209,-95.3234481811523,90.9132766723633,151.125961303711,-36.0230178833008,0.0,19.3271713256836,28.3273735046387,0.0243381503969431,6.95282793045044,54.5564422607422,0.248176291584969,381.404937744141,0.183937773108482,0.0,1.0,0.624963581562042,0.0,-0.247632414102554,238.364181518555,143.040740966797
InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,-48.7737884521484,0.146924450993538,-16.2579288482666,-230.095809936523,90.5752716064453,57.1740570068359,-15.8926954269409,0.0,18.4767932891846,20.0477809906006,0.0116308387368917,11.8632068634033,15.5996990203857,0.333333343267441,325.845001220703,0.640204966068268,0.0,1.0,0.853075563907623,0.0,-0.149684011936188,277.970397949219,47.8745994567871
InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,-191.779220581055,0.299800604581833,-43.2398338317871,-122.360076904297,65.3906478881836,273.892303466797,-58.6068687438965,99.4196090698242,11.7823791503906,59.2772254943848,0.0524791479110718,4.11962080001831,27.9979591369629,0.385570347309113,206.175888061523,0.247555032372475,2.0,0.67466926574707,0.70019942522049,2.0,-0.627559065818787,213.977783203125,91.6177139282227
InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,-31.3021926879883,0.86530876159668,-10.55579662323,223.885055541992,12.6476411819458,232.39958190918,-9.59201431274414,29.4176616668701,21.1303081512451,22.2041931152344,0.0380129106342793,16.787691116333,81.2533340454102,0.490729004144669,277.015014648438,0.161214843392372,2.0,0.90399956703186,0.134691268205643,1.0,-0.102150313556194,41.2738037109375,265.158874511719
InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,-46.1693801879883,0.817684054374695,-7.61155366897583,241.255722045898,26.2862796783447,253.238296508789,-17.5309829711914,14.254976272583,27.8490676879883,17.7821140289307,0.0267850607633591,20.110933303833,117.893531799316,0.487777382135391,365.455200195312,0.178148671984673,1.0,0.9624582529068,0.182315945625305,1.0,-0.121591106057167,69.2272186279297,310.482940673828
InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,-144.90657043457,0.633982241153717,-31.7841091156006,96.625114440918,47.5913352966309,395.900360107422,-52.2517623901367,115.568069458008,21.8203449249268,51.1928939819336,0.0538251809775829,11.6196556091309,82.4333190917969,0.326055943965912,245.021255493164,0.198689684271812,1.0,0.679502248764038,0.366017788648605,1.0,-0.401860386133194,131.98210144043,228.607223510742
InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,-153.929626464844,0.540606677532196,-25.4488677978516,30.9599056243896,66.7619247436523,335.071533203125,-58.6805686950684,72.7040100097656,23.4963436126709,42.3612518310547,0.0443642064929008,10.4856557846069,78.5643615722656,0.398723244667053,308.512847900391,0.248984649777412,2.0,0.809284389019012,0.459393322467804,1.0,-0.403784930706024,175.128479003906,206.08837890625
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,-30.0137348175049,0.794492125511169,-3.45711231231689,197.207977294922,23.0393486022949,146.046630859375,-10.0494174957275,0.0,23.841516494751,12.840015411377,0.0280231144279242,13.118483543396,89.0699615478516,0.134284555912018,334.827270507812,0.142807096242905,0.0,1.0,0.205507889389992,0.0,-0.0896394550800323,68.8096466064453,266.017639160156
InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,-92.8715438842773,0.731140851974487,-17.9035949707031,197.251541137695,48.9499626159668,345.42822265625,-39.6274757385254,54.6529388427734,21.92551612854,31.3492774963379,0.0315115004777908,15.9924840927124,133.115478515625,0.385390371084213,372.038330078125,0.352478742599487,2.0,0.871914565563202,0.268859177827835,0.0,-0.217655137181282,114.719863891602,311.971405029297
InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,-69.5787506103516,0.817832827568054,-15.5827646255493,290.196380615234,37.9661521911621,381.950012207031,-31.7643432617188,56.0863227844238,26.3526878356934,28.4951019287109,0.0282840486615896,20.3653125762939,170.447647094727,0.377485722303391,400.437286376953,0.308752775192261,2.0,0.877144753932953,0.182167172431946,0.0,-0.152409970760345,83.1636123657227,373.359985351562
InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,-147.831756591797,0.345142692327499,-25.2250633239746,-112.170883178711,85.8980941772461,225.746520996094,-53.5409622192383,0.0,18.6351718902588,33.9200859069824,0.0240077991038561,6.88482809066772,45.2726097106934,0.203294321894646,362.174957275391,0.203030183911324,0.0,1.0,0.654857337474823,0.0,-0.408177733421326,237.172927856445,125.002044677734
InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,-49.7528686523438,0.499794661998749,-22.9768753051758,-0.132372319698334,51.9757652282715,99.4648895263672,-16.0377864837646,0.0,15.3807582855225,29.3167419433594,0.0196677129715681,9.13924217224121,51.9330940246582,0.464115828275681,322.348968505859,0.147976875305176,0.0,1.0,0.500205338001251,0.0,-0.154344737529755,161.240676879883,161.108306884766
InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,-68.7058563232422,0.657967269420624,-21.8034782409668,101.476181030273,35.2859382629395,200.875091552734,-22.0678863525391,74.2903289794922,18.8895511627197,33.3528518676758,0.0359576568007469,9.9304485321045,67.8794479370117,0.470096230506897,246.903366088867,0.255195647478104,2.0,0.768705487251282,0.342032730579376,0.0,-0.213907852768898,109.858757019043,211.334930419922
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,-19.1880855560303,0.833642482757568,-10.8777275085449,182.867965698242,12.4938106536865,115.342475891113,-5.25845193862915,28.4503860473633,11.8427581787109,22.7198619842529,0.0432119369506836,8.47524166107178,62.6083641052246,0.838823616504669,245.597381591797,0.210752800107002,1.0,0.89618456363678,0.16635750234127,0.0,-0.0700173079967499,45.589900970459,228.457855224609
InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,-304.774780273438,0.707903742790222,-33.0918273925781,265.763366699219,119.325004577637,1043.40539550781,-194.796783447266,109.95858001709,46.0374450683594,50.5659332275391,0.0273396037518978,29.7985534667969,289.187652587891,0.19098873436451,529.191345214844,0.179609343409538,4.0,0.827961206436157,0.292096227407455,0.0,-0.476843923330307,186.693298339844,452.456665039062
InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,-171.717468261719,0.566684663295746,-33.200496673584,52.2173347473145,66.4234924316406,396.287536621094,-67.231575012207,125.436714172363,23.2115516662598,49.4481048583984,0.0414983294904232,11.1864490509033,86.8678512573242,0.311341047286987,266.087677001953,0.289427250623703,3.0,0.679619669914246,0.433315336704254,0.0,-0.438586890697479,169.653518676758,221.870864868164
InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,-297.236602783203,0.674738526344299,-37.4417114257812,176.732070922852,83.1813430786133,913.838928222656,-150.313827514648,143.761459350586,31.7538948059082,50.3312072753906,0.0254882071167231,27.0001049041748,172.555511474609,0.167289659380913,361.94287109375,0.197788462042809,7.0,0.715720295906067,0.325261473655701,0.0,-0.587767541408539,164.486129760742,341.218200683594
InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,-228.624496459961,0.378896862268448,-34.4895706176758,-82.1942749023438,71.5280151367188,368.094268798828,-77.5852203369141,67.1413650512695,18.9819641113281,45.5447006225586,0.0325767435133457,9.6180353164673,43.6348495483398,0.278384417295456,272.215179443359,0.385559141635895,1.0,0.802150964736938,0.62110310792923,1.0,-0.673699975013733,210.775405883789,128.581130981445
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,-245.019088745117,0.411447912454605,-41.4858741760254,-75.4628372192383,106.854675292969,416.308258056641,-104.400901794434,92.701187133789,21.9159641265869,61.244213104248,0.0463709644973278,6.30603504180908,74.7005004882812,0.352715224027634,333.391723632812,0.224617183208466,2.0,0.782439053058624,0.588552117347717,2.0,-0.575036764144897,250.777877807617,175.315032958984
InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,-14.2305421829224,0.866937041282654,-7.91795825958252,176.460906982422,7.69327449798584,106.945907592773,-3.42175126075745,22.5605621337891,12.3811368942261,17.7332344055176,0.0408202409744263,9.17886257171631,50.1235122680664,0.741925239562988,217.890655517578,0.265783756971359,1.0,0.906174063682556,0.133062988519669,1.0,-0.0591826587915421,31.9951572418213,208.4560546875
InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,-93.7526016235352,0.536910772323608,-22.3497867584229,23.2268009185791,45.8434906005859,202.450393676758,-29.4978122711182,56.6613159179688,19.9695510864258,34.039981842041,0.0371548309922218,8.07244873046875,53.1514434814453,0.560090601444244,257.973297119141,0.338468432426453,0.0,0.819913923740387,0.463089257478714,1.0,-0.297972947359085,145.703903198242,168.930694580078
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,-181.557632446289,0.486079186201096,-29.1227149963379,-9.8908462524414,64.8594360351562,353.279357910156,-64.4990005493164,69.9319763183594,19.1667575836182,47.2766723632812,0.0511014051735401,7.15524196624756,61.3456764221191,0.360040187835693,285.321624755859,0.219104617834091,1.0,0.803149163722992,0.513920843601227,2.0,-0.511064887046814,182.572219848633,172.681365966797
InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,-35.8758125305176,0.79353278875351,-18.1234874725342,141.188034057617,11.9419021606445,173.760360717773,-8.62805652618408,77.019889831543,10.0895509719849,35.903636932373,0.073930598795414,6.9924488067627,45.8973236083984,0.545916140079498,163.477981567383,0.290357887744904,2.0,0.679748117923737,0.206467181444168,2.0,-0.149173095822334,49.6549186706543,190.842956542969
InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,-90.6297454833984,0.740122437477112,-14.2878608703613,194.989944458008,42.8417854309082,348.740203857422,-36.7976570129395,44.5318565368652,30.8306884765625,30.342077255249,0.0395402759313583,17.4913120269775,122.01197052002,0.453823357820511,361.490020751953,0.24506214261055,1.0,0.890321552753448,0.259877532720566,1.0,-0.223213955760002,105.515960693359,300.505889892578
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,-229.311462402344,0.729089915752411,-34.2371482849121,268.879760742188,93.2973709106445,846.448669433594,-134.569885253906,129.19987487793,37.6638603210449,51.1098251342773,0.0287515874952078,27.6121406555176,251.087661743164,0.216476455330849,457.643402099609,0.198368266224861,4.0,0.779839217662811,0.270910084247589,0.0,-0.390754163265228,158.981750488281,427.861511230469
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,-161.720504760742,0.811415493488312,-18.3410968780518,352.295959472656,60.336597442627,857.549377441406,-91.4750213623047,64.6875915527344,45.9614105224609,33.4267234802246,0.0266701802611351,43.7025871276855,259.608062744141,0.186916083097458,500.948913574219,0.299379050731659,4.0,0.885637521743774,0.188584476709366,0.0,-0.285908907651901,106.670265197754,458.966247558594
InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,-66.2875747680664,0.779838502407074,-7.71777534484863,228.286026000977,36.6289939880371,301.086181640625,-27.0379638671875,10.7080526351929,27.7371025085449,21.6693954467773,0.0342044681310654,17.2208976745605,129.744323730469,0.467953950166702,397.180786132812,0.102309085428715,0.0,0.973747611045837,0.220161482691765,0.0,-0.162513837218285,89.8014144897461,318.087432861328
InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,-259.424255371094,0.526347577571869,-28.2905807495117,25.3687362670898,109.7783203125,547.710144042969,-124.893249511719,53.5447654724121,29.869930267334,43.7382850646973,0.0320874750614166,15.0720701217651,121.99146270752,0.294774770736694,427.879974365234,0.19381158053875,3.0,0.888778507709503,0.473652452230453,1.0,-0.538867712020874,228.02799987793,253.396743774414
InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,-155.0361328125,0.483251094818115,-18.5349617004395,-20.1364307403564,186.729064941406,300.022186279297,-93.1963958740234,21.1468448638916,22.5147228240967,29.4991283416748,0.0182393509894609,13.3452768325806,174.624526977539,0.522183895111084,579.980102539062,0.167834520339966,1.0,0.964821338653564,0.516748905181885,0.0,-0.257909148931503,310.631683349609,290.495239257812
InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,-53.1701812744141,0.602032065391541,-22.0762023925781,66.1995086669922,41.8816833496094,133.604187011719,-17.2486934661865,0.0,16.7343444824219,29.9491176605225,0.0242687594145536,9.58565616607666,63.3571624755859,0.421117931604385,324.405364990234,0.121619291603565,0.0,1.0,0.397967934608459,0.0,-0.163900434970856,129.102935791016,195.302444458008
InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,-160.31787109375,0.576510608196259,-28.5129585266113,104.108543395996,196.025299072266,378.564056396484,-109.072860717773,56.1888008117676,25.550687789917,42.3154029846191,0.0202871579676867,19.4073123931885,266.855926513672,0.662963390350342,624.164978027344,0.115164667367935,1.0,0.917412400245667,0.423489391803741,0.0,-0.235638990998268,288.122619628906,392.231140136719
InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,-70.0841674804688,0.719591915607452,-20.8820247650146,156.888656616211,35.7833442687988,249.936325073242,-25.0360088348389,62.5569648742676,14.1479301452637,40.7962341308594,0.0557465329766273,9.61207008361816,91.8283233642578,0.471571564674377,294.670776367188,0.16896003484726,2.0,0.82488214969635,0.280408084392548,2.0,-0.196189031004906,100.169548034668,257.058197021484
InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,-212.872039794922,0.364600151777267,-34.4533462524414,-98.6071701049805,84.2495727539062,335.020599365234,-77.5137786865234,56.9333992004395,19.4371719360352,47.5726509094238,0.0360288619995117,6.88482809066772,48.3434257507324,0.38908514380455,307.199798583984,0.236822351813316,0.0,0.843646764755249,0.635399878025055,1.0,-0.584599375724792,231.370193481445,132.76301574707
InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,-154.083847045898,0.649890720844269,-33.8895950317383,115.972961425781,52.3971672058105,440.102111816406,-59.6086387634277,113.899238586426,21.8203449249268,53.1403884887695,0.049761850386858,11.6196556091309,97.2622909545898,0.314166814088821,272.959197998047,0.191778019070625,1.0,0.705579042434692,0.350109308958054,1.0,-0.398295164108276,135.442733764648,251.415710449219
InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,-78.426643371582,0.802483439445496,-17.6687259674072,301.963531494141,49.2095489501953,397.063629150391,-39.145923614502,57.5795021057129,37.5562400817871,29.8783798217773,0.0244613513350487,25.8037605285645,199.931823730469,0.330121904611588,441.561126708984,0.144771233201027,1.0,0.884642720222473,0.197516575455666,0.0,-0.15712334215641,98.5885467529297,400.552093505859
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,-83.5722122192383,0.489224642515182,-15.6134567260742,-7.08674573898315,55.2331924438477,163.61833190918,-27.4819164276123,0.0,16.5979652404785,25.9359092712402,0.0313904695212841,6.72203493118286,52.9027862548828,0.254671931266785,328.840362548828,0.254047274589539,0.0,1.0,0.51077538728714,0.0,-0.254142194986343,167.96354675293,160.876800537109
InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,-5.41095733642578,0.961977362632751,-0.576198637485504,297.276062011719,3.9360523223877,142.308792114258,-1.7409383058548,0.0,28.2686882019043,9.15987777709961,0.0266786739230156,17.4913120269775,99.5825729370117,0.106487363576889,321.743103027344,0.0676003396511078,0.0,1.0,0.0380226485431194,0.0,-0.0168176330626011,12.2335252761841,309.509582519531
InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,,,60.9994812011719,,,23.3225193023682,,,,,4.0,,,1.0,,,
InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,-123.646446228027,0.600799679756165,-20.3926200866699,94.2868194580078,87.3201675415039,309.7353515625,-57.8287048339844,53.9274024963379,26.4611377716064,37.4809532165527,0.0365374200046062,11.158863067627,131.417541503906,0.398590117692947,413.766632080078,0.126062422990799,1.0,0.884695112705231,0.399200320243835,0.0,-0.264374643564224,186.70361328125,280.990417480469
InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,-22.0307388305664,0.90893965959549,-8.02403259277344,301.194580078125,12.3493804931641,241.935577392578,-8.11310291290283,22.590015411377,24.7554817199707,21.0721893310547,0.0354316420853138,17.9245185852051,123.26815032959,0.502277791500092,345.6728515625,0.179938569664955,1.0,0.938657879829407,0.0910603553056717,1.0,-0.0598234087228775,33.5341453552246,334.728698730469
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,-58.1837768554688,0.477824091911316,-24.0019836425781,-13.9414396286011,51.5951538085938,111.425628662109,-18.2893371582031,0.0,12.3071718215942,33.0934181213379,0.0289225392043591,5.21282815933228,47.2128372192383,0.476484477519989,314.33740234375,0.231378927826881,0.0,1.0,0.522175908088684,0.0,-0.185099765658379,164.139419555664,150.197967529297
InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,-139.783401489258,0.68195629119873,-29.1922512054443,147.863128662109,52.5064163208008,439.510070800781,-56.796085357666,124.02074432373,24.9139308929443,49.523738861084,0.0500387437641621,13.8060703277588,112.585411071777,0.332659155130386,282.294189453125,0.201584324240685,1.0,0.694766938686371,0.31804370880127,1.0,-0.344027251005173,129.22590637207,277.089019775391
InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,-210.881561279297,0.512056350708008,-35.2649383544922,9.10396766662598,69.5564193725586,432.184265136719,-79.6200408935547,102.88402557373,24.2035503387451,52.3312034606934,0.0452016964554787,11.8164491653442,72.9936904907227,0.311620384454727,274.674072265625,0.190625265240669,1.0,0.727501451969147,0.48794361948967,1.0,-0.55854070186615,184.227066040039,193.331024169922
InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,-264.445678710938,0.5864497423172,-27.092903137207,82.8752212524414,95.0146102905273,639.452331542969,-126.755706787109,106.267768859863,31.953929901123,50.6280899047852,0.0491005778312683,13.8060703277588,134.738861083984,0.269535571336746,373.058288574219,0.225494459271431,1.0,0.778297543525696,0.4135502576828,1.0,-0.551703095436096,198.22541809082,281.100646972656
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,-82.3257369995117,0.637732803821564,-14.997802734375,109.826072692871,57.5844535827637,227.251419067383,-32.8226585388184,32.0671997070312,20.216344833374,29.132116317749,0.035451665520668,10.6616563796997,101.371284484863,0.604933142662048,366.625335693359,0.138233885169029,0.0,0.919569075107574,0.362267196178436,0.0,-0.206489279866219,144.433227539062,254.259307861328
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,-59.2509765625,0.706275582313538,-10.1172389984131,139.616760253906,33.6402740478516,201.723022460938,-20.051887512207,20.9701309204102,19.4211368560791,25.5412330627441,0.0455760955810547,9.17886257171631,80.8897857666016,0.507396936416626,317.452758789062,0.208197668194771,1.0,0.93803572654724,0.293724417686462,1.0,-0.175079688429832,99.4030685424805,239.019836425781
InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,-213.341033935547,0.585045218467712,-37.9298973083496,63.7938270568848,58.3711929321289,514.130737304688,-80.0153427124023,158.207366943359,22.6223430633545,57.8429145812988,0.0530931130051613,11.6196556091309,82.297607421875,0.262844502925873,216.851013183594,0.215590640902519,2.0,0.578179359436035,0.41495481133461,2.0,-0.568820834159851,155.632278442383,219.426116943359
InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29,-141.641510009766,0.762633681297302,-21.2608013153076,253.286422729492,55.1927490234375,596.72119140625,-68.3002090454102,104.905120849609,35.159481048584,43.4523277282715,0.0460209622979164,21.8205184936523,177.328659057617,0.262967467308044,377.299621582031,0.228908434510231,2.0,0.782446920871735,0.237366303801537,1.0,-0.293737292289734,114.459159851074,367.745574951172
InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,-99.7016220092773,0.636261999607086,-21.8080902099609,94.9569549560547,44.1603698730469,274.102844238281,-34.7395553588867,64.7538299560547,21.9831371307373,36.0379333496094,0.0408392809331417,10.1368627548218,77.246711730957,0.384555906057358,283.681365966797,0.202815592288971,2.0,0.814158201217651,0.363738000392914,1.0,-0.286141097545624,126.739120483398,221.696075439453
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,-129.753280639648,0.710413813591003,-19.4184913635254,171.863372802734,48.298770904541,448.064453125,-52.9904327392578,67.6014175415039,25.8787231445312,38.9815483093262,0.0479024350643158,14.2392768859863,118.486701965332,0.284440249204636,340.792358398438,0.267242729663849,3.0,0.834469974040985,0.289586186408997,1.0,-0.317716121673584,118.265197753906,290.128570556641
InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,-200.732147216797,0.408545464277267,-35.7312278747559,-81.3017349243164,116.855857849121,339.387268066406,-89.2239608764648,47.1609992980957,20.6731719970703,53.3876800537109,0.0397227145731449,7.00682783126831,80.7178344726562,0.389370679855347,397.331634521484,0.198769107460976,1.0,0.893899261951447,0.591454565525055,0.0,-0.45159837603569,262.897186279297,181.595443725586
InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,,,40.8579635620117,,,7.38203477859497,,,,,2.0,,,0.0,,,
InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,-28.9441204071045,0.824149012565613,-8.83710384368896,221.107421875,20.455114364624,164.594604492188,-9.87163162231445,19.9098434448242,15.4747228622437,20.6528835296631,0.0346444584429264,11.3652772903442,95.8656311035156,0.679154396057129,321.1484375,0.245661273598671,1.0,0.941623330116272,0.175850957632065,1.0,-0.0848656222224236,59.9754257202148,281.082855224609
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,-139.456832885742,0.510305881500244,-27.6949710845947,7.80312728881836,70.1829986572266,284.783569335938,-52.7950630187988,47.1609992980957,19.1599655151367,44.2184181213379,0.0436462759971619,7.68003511428833,73.137077331543,0.39520263671875,331.415374755859,0.202089697122574,1.0,0.875425398349762,0.489694118499756,0.0,-0.368371725082397,185.386627197266,193.189758300781
InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,-85.2359008789062,0.456666231155396,-18.5719184875488,-29.0571804046631,61.0746459960938,156.875762939453,-28.5771999359131,0.0,20.680757522583,25.787784576416,0.0215224362909794,7.39924192428589,51.3325881958008,0.273102194070816,335.271881103516,0.208355635404587,0.0,1.0,0.543333768844604,0.0,-0.254229187965393,182.164535522461,153.107345581055
InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,-193.837417602539,0.394232004880905,-36.6571426391602,-89.1907501220703,107.690521240234,319.986236572266,-81.7284317016602,44.9396476745605,24.7559642791748,46.5348701477051,0.0234272573143244,7.68403482437134,70.0846710205078,0.38729339838028,376.694305419922,0.212869361042976,1.0,0.89341551065445,0.605767965316772,0.0,-0.459729135036469,255.412353515625,166.221603393555
InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,-43.9272689819336,0.865200161933899,-14.4645748138428,346.998626708984,30.4244594573975,325.870391845703,-20.868968963623,46.3351135253906,31.7378597259521,28.6552257537842,0.0298700202256441,22.8221397399902,195.276580810547,0.436604499816895,428.744934082031,0.188902601599693,1.0,0.902468800544739,0.13479982316494,0.0,-0.092462882399559,64.0407028198242,411.039337158203
InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,-210.003067016602,0.526666641235352,-37.7820777893066,20.0206832885742,66.7003936767578,443.668426513672,-78.8326721191406,136.494247436523,19.6915512084961,61.3827438354492,0.062870018184185,7.65244913101196,74.2159194946289,0.304292470216751,238.893966674805,0.185684844851494,2.0,0.636391758918762,0.473333358764648,3.0,-0.559428989887238,177.68376159668,197.704452514648
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,-100.493698120117,0.431522965431213,-27.5654792785645,-41.8556594848633,53.0971946716309,176.777069091797,-30.7127113342285,61.2741394042969,8.74917221069336,43.0967712402344,0.0508192554116249,4.37282800674438,40.3053398132324,0.662332355976105,244.344146728516,0.364921301603317,1.0,0.799507617950439,0.568477034568787,1.0,-0.32882097363472,173.736968994141,131.881317138672
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,-174.774993896484,0.618718028068542,-25.4769134521484,92.992446899414,58.4855194091797,458.387756347656,-68.4510803222656,76.8932037353516,24.9139308929443,39.4482498168945,0.0356727764010429,13.8060703277588,94.90625,0.307228475809097,314.759399414062,0.252720803022385,2.0,0.80366986989975,0.381281971931458,1.0,-0.446250051259995,149.330078125,242.322525024414
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,-116.447113037109,0.847951412200928,-14.5210227966309,405.302612304688,51.575553894043,765.854675292969,-67.8202667236328,59.2656478881836,58.6729621887207,37.0831871032715,0.0387391373515129,37.1690368652344,287.62890625,0.293146342039108,523.14697265625,0.160423412919044,1.0,0.89824116230011,0.152048572897911,1.0,-0.199939206242561,88.5550079345703,493.857604980469
InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,,31.6251010894775,,,17.9448986053467,,,,,0.0,,,0.0,,,
InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,-37.638858795166,0.883445858955383,-12.580810546875,263.164398193359,13.7250537872314,322.93017578125,-12.9160451889038,39.9964027404785,23.8618946075439,30.9593105316162,0.0535570830106735,18.3781051635742,104.03182220459,0.349363148212433,303.160797119141,0.129669025540352,3.0,0.883445858955383,0.116554163396358,2.0,-0.109684005379677,39.9964027404785,303.160797119141
InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,-237.869873046875,0.0131994727998972,-39.4934692382812,-345.631042480469,124.363464355469,241.051620483398,-84.4444580078125,0.0,20.1200008392334,40.3751335144043,0.0024835467338562,2.51999998092651,1.66348934173584,0.183313235640526,355.002746582031,0.289203733205795,0.0,1.0,0.98680055141449,0.0,-0.670050799846649,350.31689453125,4.6858491897583
InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,-176.038497924805,0.635407507419586,-18.0798721313477,129.19450378418,82.9755401611328,482.836364746094,-83.9805755615234,42.7594337463379,28.9655151367188,35.3960342407227,0.0362978093326092,15.9924840927124,144.608810424805,0.3036068379879,434.298583984375,0.285148501396179,2.0,0.910368502140045,0.364592462778091,0.0,-0.3690085709095,173.931762695312,303.126251220703
InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,-57.3388404846191,0.594859063625336,-25.3684539794922,47.5237731933594,25.4220485687256,141.528121948242,-14.3631963729858,68.1057891845703,9.83596515655518,38.6892471313477,0.0531774908304214,5.88603496551514,37.326602935791,0.697343468666077,182.391021728516,0.371335417032242,1.0,0.728117167949677,0.405140966176987,1.0,-0.228900477290154,101.486518859863,149.010284423828
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,-37.9896392822266,0.635957598686218,-6.33160638809204,76.5774993896484,28.8726940155029,104.354988098145,-10.6987447738647,0.0,14.5607576370239,17.3924980163574,0.0392755679786205,6.559241771698,50.4386558532715,0.16666667163372,281.622711181641,0.16666667163372,0.0,1.0,0.364042401313782,0.0,-0.134895518422127,102.522605895996,179.10009765625
InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,-196.356552124023,0.253805875778198,-33.4919586181641,-188.477172851562,109.333671569824,263.14404296875,-75.1616744995117,58.7474212646484,22.512378692627,45.3029136657715,0.0308555886149406,7.14962100982666,37.1880798339844,0.518916308879852,324.0341796875,0.316302448511124,0.0,0.846524953842163,0.746194124221802,1.0,-0.512972772121429,285.62939453125,97.152214050293
InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,-150.919281005859,0.606354117393494,-19.4404296875,94.7380142211914,78.0882034301758,383.388458251953,-67.2178421020508,39.8134536743164,30.3499298095703,38.9816627502441,0.0438744984567165,11.8900699615479,120.283515930176,0.33417209982872,405.575958251953,0.224007546901703,1.0,0.910609781742096,0.393645852804184,0.0,-0.338847935199738,175.325698852539,270.063720703125
InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,-87.3399810791016,0.777920663356781,-14.8404893875122,259.942932128906,48.5693855285645,393.282745361328,-40.8451309204102,45.8656005859375,26.3526878356934,26.6700572967529,0.0252954084426165,20.3653125762939,170.133453369141,0.375631362199783,421.791137695312,0.310881644487381,2.0,0.901924669742584,0.222079366445541,0.0,-0.186760872602463,103.856910705566,363.799835205078
InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,-36.6811485290527,0.793960452079773,-6.10013055801392,229.959121704102,31.5220108032227,178.029678344727,-14.3474464416504,0.0,28.9822731018066,13.6638145446777,0.0193375591188669,21.9577255249023,121.468109130859,0.32842031121254,391.139495849609,0.0535108782351017,0.0,1.0,0.206039518117905,0.0,-0.0937802195549011,80.5901947021484,310.54931640625
InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,-222.589660644531,0.702344357967377,-32.3832740783691,191.934280395508,66.9540863037109,747.809326171875,-105.56901550293,122.333297729492,29.2427234649658,55.1827430725098,0.0480721183121204,17.1132774353027,157.983978271484,0.199860855937004,351.943054199219,0.186783105134964,5.0,0.742063283920288,0.297655642032623,1.0,-0.469324797391891,141.171035766602,333.105316162109
InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,-68.1253509521484,0.752691745758057,-22.3655624389648,170.637252807617,28.1931972503662,275.467346191406,-23.0017890930176,104.21492767334,20.1655158996582,35.2055358886719,0.0380286872386932,14.0764837265015,85.8070220947266,0.406344592571259,233.424255371094,0.317272663116455,2.0,0.691342353820801,0.247308269143105,1.0,-0.201769694685936,83.5009613037109,254.138214111328
InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,-27.4925518035889,0.849010586738586,-11.2386121749878,209.942092895508,13.6586685180664,182.082641601562,-8.26886653900146,37.4670333862305,20.6971015930176,19.7819690704346,0.028405187651515,15.3048982620239,76.8024291992188,0.643463611602783,263.300476074219,0.347709894180298,1.0,0.875428557395935,0.150989413261414,1.0,-0.091407984495163,45.412712097168,255.354797363281
InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,-43.5966949462891,0.833229899406433,-14.6723642349243,267.500030517578,26.8669261932373,261.417938232422,-17.498607635498,75.3277587890625,20.6971015930176,32.7071495056152,0.0449325554072857,15.3048982620239,134.234649658203,0.607556700706482,326.046844482422,0.322004318237305,1.0,0.812325537204742,0.166770100593567,1.0,-0.108618468046188,66.9372863769531,334.437316894531
InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,-48.4257392883301,0.75948292016983,-14.9648857116699,167.667434692383,25.1053237915039,201.340118408203,-15.6453838348389,56.5098495483398,13.978343963623,24.8665218353271,0.0306476373225451,11.6196556091309,79.2752990722656,0.507239401340485,266.570068359375,0.414494305849075,2.0,0.825090169906616,0.240517094731331,0.0,-0.149887815117836,77.7062377929688,245.373672485352
InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,-27.1413898468018,0.762348532676697,-14.3708896636963,143.909881591797,17.8774108886719,114.206687927246,-7.44413280487061,45.6516189575195,16.2699298858643,20.1697807312012,0.0211428217589855,11.8900699615479,57.3479118347168,0.718521237373352,228.620727539062,0.317218124866486,1.0,0.833553671836853,0.237651482224464,0.0,-0.0989577993750572,65.1812362670898,209.091125488281
InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,,,,,,,,,36.5766868591309,,,27.2673110961914,,,,,6.0,,,2.0,,,
InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,-196.988174438477,0.505831480026245,-32.3798904418945,4.72979879379272,81.2725830078125,398.625518798828,-79.8867340087891,70.4212265014648,23.0555515289307,44.9360580444336,0.0309615451842546,11.7824487686157,83.1907043457031,0.320595443248749,335.119506835938,0.298031270503998,2.0,0.82635223865509,0.494168519973755,0.0,-0.485742032527924,200.405471801758,205.135269165039
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,-56.007137298584,0.81972861289978,-13.361008644104,264.052276611328,30.7385749816895,310.682281494141,-23.1271324157715,52.9524688720703,26.8842735290527,27.7001438140869,0.0347251817584038,19.6777267456055,139.774169921875,0.525565028190613,359.979431152344,0.278763711452484,1.0,0.871764659881592,0.180271416902542,1.0,-0.135632872581482,74.4398193359375,338.492065429688
InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,-72.4273223876953,0.832893550395966,-14.845703125,364.156646728516,49.991813659668,433.420318603516,-39.6146049499512,45.1389999389648,37.9250335693359,27.590612411499,0.0233014989644289,27.1949672698975,249.169692993164,0.377928704023361,501.817596435547,0.163515761494637,1.0,0.917472422122955,0.167106434702873,0.0,-0.132418781518936,91.3999633789062,455.556610107422
InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,-75.377555847168,0.758197665214539,-15.7530469894409,198.591293334961,35.761547088623,311.732116699219,-28.9881134033203,58.3921699523926,30.8306884765625,30.0801372528076,0.0372546166181564,17.4913120269775,112.134239196777,0.444610953330994,326.180053710938,0.268674403429031,0.0,0.848163306713104,0.241802349686623,1.0,-0.196003645658493,92.990463256836,291.581756591797
InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,-105.059936523438,0.542444169521332,-18.4040832519531,32.2878150939941,66.1949768066406,229.611190795898,-39.9601974487305,0.0,24.0211372375488,30.4838256835938,0.0317590273916721,10.2588634490967,78.4758529663086,0.278834581375122,380.356201171875,0.122726194560528,0.0,1.0,0.457555800676346,0.0,-0.276214599609375,174.0341796875,206.322006225586
InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,-214.214767456055,0.321636140346527,-32.0403175354004,-149.993789672852,119.93212890625,315.781494140625,-90.071174621582,98.227798461914,26.9223785400391,48.0796890258789,0.0381461717188358,11.1196212768555,56.8640403747559,0.477038651704788,322.243560791016,0.29011145234108,1.0,0.766386449337006,0.678363859653473,1.0,-0.509463369846344,285.232574462891,135.238784790039
InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,-246.108169555664,0.449169307947159,-36.2515754699707,-41.2573890686035,90.7214050292969,446.794586181641,-99.8784637451172,74.7815246582031,18.9819641113281,58.6963768005371,0.0553057081997395,9.6180353164673,73.9778518676758,0.274702072143555,331.050048828125,0.380970895290375,1.0,0.815732598304749,0.550830662250519,1.0,-0.6064293384552,223.544479370117,182.287078857422
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,-241.349472045898,0.538091003894806,-31.9595336914062,36.5536499023438,106.344146728516,522.504333496094,-115.80436706543,30.8639965057373,31.8115158081055,43.5097160339355,0.024071890860796,15.6304836273193,123.883323669434,0.328552484512329,448.956237792969,0.200098872184753,0.0,0.935675919055939,0.461909025907516,1.0,-0.502999782562256,221.63330078125,258.186950683594
InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,,,,,,,,,30.6483097076416,,,16.6116905212402,,,,,2.0,,,1.0,,,
InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,-28.8568782806396,0.819497346878052,-14.4284391403198,155.353485107422,10.6691837310791,159.869537353516,-7.01573467254639,43.8841209411621,11.0543441772461,30.0957870483398,0.064442403614521,7.42565584182739,48.4389953613281,0.5,199.237609863281,0.179841175675392,2.0,0.819497346878052,0.180502668023109,2.0,-0.118693128228188,43.8841209411621,199.237609863281
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,-531.908203125,0.368511110544205,-54.9335289001465,-146.355987548828,195.590866088867,842.30810546875,-296.024841308594,84.8307495117188,44.7255172729492,69.9114227294922,0.0269128307700157,14.7984838485718,114.138832092285,0.235388368368149,471.702911376953,0.143682554364204,0.0,0.847572982311249,0.631488919258118,2.0,-0.95575213432312,351.44482421875,205.088836669922
InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,-44.8801116943359,0.532694458961487,-17.5823593139648,19.136323928833,40.0230522155762,96.040184020996,-13.134349822998,0.0,17.6575508117676,23.3545913696289,0.0197237376123667,11.2224493026733,45.6233787536621,0.486536622047424,292.654113769531,0.162756025791168,0.0,1.0,0.467305570840836,0.0,-0.153355479240417,136.758895874023,155.895217895508
InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,-123.214866638184,0.521210014820099,-25.9780750274658,17.9778614044189,85.9960556030273,257.346374511719,-52.2191581726074,54.0746650695801,21.3607578277588,41.3815650939941,0.0363456457853317,7.63924217224121,93.6151809692383,0.421857237815857,369.730987548828,0.254720419645309,1.0,0.872406959533691,0.478789955377579,0.0,-0.290734350681305,202.91389465332,220.891754150391
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,-82.1037673950195,0.334577172994614,-27.5260772705078,-116.028602600098,81.8421478271484,123.385856628418,-28.7940502166748,0.0,10.7267932891846,42.3413772583008,0.0422445610165596,2.35320711135864,41.1505508422852,0.384534329175949,350.703155517578,0.531400680541992,0.0,1.0,0.665422797203064,0.0,-0.234111845493317,233.365875244141,117.337272644043
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,-131.553161621094,0.78939026594162,-15.5789012908936,277.180236816406,48.3031311035156,624.629943847656,-63.0013275146484,79.764274597168,33.8326873779297,37.6655654907227,0.0461191982030869,22.707311630249,181.045837402344,0.249498307704926,399.1396484375,0.217183887958527,3.0,0.833444118499756,0.210609763860703,1.0,-0.274696379899979,100.861839294434,378.042083740234
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,-355.956481933594,0.60034441947937,-27.9137554168701,118.181114196777,138.591262817383,890.658020019531,-209.614761352539,19.4517688751221,39.7507247924805,45.2087364196777,0.0293694008141756,26.6932773590088,208.185455322266,0.203916251659393,569.425720214844,0.197927236557007,3.0,0.966968059539795,0.399655610322952,0.0,-0.604466080665588,235.348205566406,353.529296875
InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,-121.65518951416,0.639078438282013,-25.8141956329346,111.437606811523,57.9291038513184,337.068206787109,-48.7385520935059,75.7544174194336,25.0767230987549,40.7417755126953,0.0372603870928288,12.3232774734497,102.574203491211,0.359585016965866,324.874237060547,0.192894145846367,2.0,0.810911118984222,0.360921561717987,1.0,-0.303660750389099,144.595520019531,256.033111572266
InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,-38.2712821960449,0.7814901471138,-17.8089256286621,182.513214111328,22.9653606414795,175.146713256836,-12.4072093963623,67.4321899414062,14.5099296569824,30.4425601959229,0.0389697141945362,10.9320697784424,82.134521484375,0.731956720352173,256.758941650391,0.388215303421021,1.0,0.791998624801636,0.2185098528862,1.0,-0.11805160343647,70.8389511108398,253.352172851562
InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,-72.0932846069336,0.734326899051666,-15.0121803283691,228.046768188477,62.9058456420898,271.360900878906,-35.0805625915527,0.0,31.8822746276855,25.2464351654053,0.0210321899503469,24.2377262115479,173.873306274414,0.287921130657196,486.599578857422,0.0693169757723808,0.0,1.0,0.265673071146011,0.0,-0.148157298564911,129.276412963867,357.323181152344
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,-43.1859016418457,0.669972956180573,-10.9693813323975,108.368156433105,33.5376968383789,130.855651855469,-13.7668266296387,27.6852855682373,13.2339649200439,23.5297889709473,0.0394014231860638,6.78603506088257,68.0833587646484,0.643164932727814,291.095306396484,0.203332528471947,1.0,0.913152515888214,0.330027043819427,0.0,-0.135472178459167,105.206214904785,213.574371337891
InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,-31.1619071960449,0.841837644577026,-9.24470901489258,244.532669067383,20.2337913513184,197.024780273438,-11.1457958221436,22.3543949127197,18.5683097839355,22.7101440429688,0.0376472547650337,13.5516910552979,107.696701049805,0.59903472661972,335.3193359375,0.214601278305054,1.0,0.937500596046448,0.158162385225296,1.0,-0.0871238335967064,56.5705261230469,301.103210449219
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,-92.7859573364258,0.34732574224472,-30.9412021636963,-85.3328552246094,50.9726676940918,142.162734985352,-25.9300098419189,0.0,15.1539649963379,36.1850242614746,0.0187640897929668,6.72603511810303,27.1255054473877,0.336679548025131,279.460510253906,0.192337721586227,0.0,1.0,0.65267425775528,0.0,-0.332018136978149,182.396682739258,97.0638275146484
InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,-84.7350997924805,0.716800570487976,-16.4711742401123,177.94270324707,47.6949081420898,299.206420898438,-34.7738800048828,74.6073760986328,24.6435165405273,35.5016746520996,0.0463724881410599,13.118483543396,120.71964263916,0.49431374669075,335.776031494141,0.298709332942963,0.0,0.818200826644897,0.283199459314346,1.0,-0.206477880477905,116.220359802246,294.163055419922
InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,-328.781921386719,0.457927227020264,-42.5699005126953,-37.1114768981934,105.441566467285,606.527282714844,-145.005706787109,103.369209289551,26.240758895874,61.5721206665039,0.0430851168930531,11.9792423248291,89.0739517211914,0.259337365627289,337.669921875,0.158669963479042,1.0,0.765623509883881,0.542072772979736,1.0,-0.745471119880676,239.075302124023,201.963821411133
InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,-222.474670410156,0.356115818023682,-43.229175567627,-110.467483520508,94.8834915161133,345.519714355469,-85.4027862548828,104.47437286377,20.5823783874512,60.4576797485352,0.0448803342878819,4.77962112426758,52.4776268005371,0.396290302276611,279.402069091797,0.242146223783493,1.0,0.727843761444092,0.643884181976318,1.0,-0.579547643661499,247.171966552734,136.704467773438
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,-217.63427734375,0.556555867195129,-31.8030891418457,57.3576278686523,114.026565551758,490.78173828125,-110.359794616699,50.2668571472168,28.1031360626221,49.9168510437012,0.0357211232185364,11.9988632202148,143.111938476562,0.359549582004547,456.821411132812,0.226403653621674,2.0,0.900871574878693,0.443444132804871,1.0,-0.429184228181839,224.865325927734,282.222961425781
InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,-25.368408203125,0.900576829910278,-10.9768762588501,290.165771484375,13.0421209335327,255.15592956543,-9.18805408477783,53.1073226928711,23.7906875610352,25.7624320983887,0.0408232249319553,17.4913120269775,118.135780334473,0.561690390110016,309.077575683594,0.297695219516754,1.0,0.8533695936203,0.0994231551885605,1.0,-0.0700426995754242,36.0095634460449,326.175323486328
InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,-148.273376464844,0.569818019866943,-27.5516490936279,57.0460929870605,71.7973861694336,344.675964355469,-60.5747146606445,80.7375793457031,26.2983436584473,39.8900032043457,0.0302015356719494,10.6616563796997,95.102653503418,0.342278242111206,327.796417236328,0.224318832159042,2.0,0.802372455596924,0.430181950330734,0.0,-0.362940102815628,175.743957519531,232.790054321289
InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,-89.9872817993164,0.397744745016098,-21.6369152069092,-75.3723678588867,81.803840637207,149.417190551758,-33.1648254394531,0.0,17.5871715545654,31.4271926879883,0.0265643037855625,5.21282815933228,54.0253448486328,0.321488827466965,368.550109863281,0.183834508061409,0.0,1.0,0.60225522518158,0.0,-0.244165658950806,221.961242675781,146.5888671875
InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,-43.9657516479492,0.901543259620667,-8.52417087554932,412.587005615234,25.9867534637451,446.548828125,-22.5874786376953,23.4735870361328,37.129825592041,25.007604598999,0.0320844389498234,26.6701755523682,237.954010009766,0.379638344049454,490.278076171875,0.136003583669662,1.0,0.954309463500977,0.0984567627310753,1.0,-0.0855778306722641,50.5823249816895,463.169311523438
InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,-141.762435913086,0.442505061626434,-31.6421146392822,-38.8912467956543,63.7713050842285,254.284698486328,-47.9461097717285,87.1597900390625,18.5261726379395,46.3027153015137,0.0433470495045185,6.95382785797119,50.6177215576172,0.395281612873077,251.0546875,0.205633968114853,1.0,0.742294311523438,0.557494938373566,0.0,-0.419149518013,188.552856445312,149.661605834961
InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,,,58.901481628418,,,23.1405181884766,,,,,5.0,,,1.0,,,
InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,-143.942565917969,0.595877528190613,-13.0019359588623,85.7693557739258,80.8506393432617,356.185546875,-64.3834915161133,13.9546432495117,28.5899295806885,29.8905544281006,0.0377579927444458,12.8480701446533,119.214073181152,0.38914880156517,433.331298828125,0.103620365262032,0.0,0.968801498413086,0.404122442007065,0.0,-0.321813315153122,180.758285522461,266.527648925781
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,-98.4673156738281,0.815757930278778,-12.9861497879028,322.474700927734,48.0409469604492,534.445373535156,-50.2809524536133,33.227481842041,35.6910667419434,34.1646995544434,0.0414748527109623,22.0269336700439,212.708114624023,0.330033451318741,477.408447265625,0.11857133358717,1.0,0.934929192066193,0.184242069721222,1.0,-0.192832723259926,94.0806198120117,416.555328369141
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,-278.722503662109,0.306004047393799,-45.116325378418,-179.199142456055,148.041488647461,401.619812011719,-128.731643676758,57.4829063415527,21.4155864715576,63.2295722961426,0.0392177850008011,3.86641407012939,65.2760238647461,0.409644156694412,404.380187988281,0.250082403421402,0.0,0.87554121017456,0.693995952606201,1.0,-0.603474318981171,320.531097412109,141.331970214844
InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,-134.722702026367,0.722482562065125,-26.5052299499512,173.73713684082,42.3081169128418,485.456695556641,-52.6026344299316,103.29377746582,23.5295162200928,39.1453590393066,0.0323731377720833,18.8664836883545,110.143981933594,0.253748625516891,287.157379150391,0.218229219317436,4.0,0.735450208187103,0.277517437934875,0.0,-0.345043689012527,108.357009887695,282.094146728516
InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,-134.123840332031,0.607260882854462,-31.2158374786377,77.0226211547852,50.628849029541,341.508758544922,-48.1562805175781,123.237022399902,22.4163436889648,44.5086936950684,0.0370229743421078,10.7256555557251,78.2833099365234,0.361336678266525,235.806381225586,0.230767548084259,2.0,0.656762897968292,0.392739117145538,1.0,-0.373558878898621,141.010391235352,218.033004760742
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,-290.148529052734,0.634582698345184,-39.3910827636719,130.964141845703,86.5078201293945,794.019714355469,-141.173614501953,159.739471435547,35.9682731628418,59.4520797729492,0.0412305742502213,23.2757263183594,150.229248046875,0.212690114974976,326.816864013672,0.227494657039642,5.0,0.671693801879883,0.365417301654816,2.0,-0.59633082151413,177.796112060547,308.76025390625
InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,-92.5096969604492,0.773347139358521,-16.9311351776123,261.681976318359,51.9301872253418,408.155822753906,-44.2809143066406,45.3098754882812,30.4110660552979,30.8296813964844,0.0290362183004618,23.7089328765869,177.187515258789,0.333715349435806,433.3525390625,0.222106233239174,2.0,0.905340671539307,0.226652875542641,0.0,-0.193267107009888,108.490211486816,370.172180175781
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,-73.9708938598633,0.103925243020058,-24.6569652557373,-181.446090698242,47.0137748718262,82.549919128418,-16.9434299468994,0.377383828163147,8.96679306030273,27.1807460784912,0.0110182128846645,2.35320711135864,5.4525785446167,0.333333343267441,228.677963256836,0.712559044361115,0.0,0.998352408409119,0.896074771881104,0.0,-0.322938948869705,205.250717163086,23.8046321868896
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,-141.231430053711,0.737793147563934,-27.3011741638184,224.675964355469,58.5192451477051,538.6259765625,-66.7204055786133,100.240997314453,32.0658950805664,51.8023872375488,0.0518633164465427,19.3361053466797,164.660430908203,0.315648287534714,372.177978515625,0.191249772906303,2.0,0.787813365459442,0.262206882238388,1.0,-0.298953771591187,123.87149810791,348.547454833984
InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,-67.1936721801758,0.610171914100647,-18.08860206604,68.9741592407227,38.198314666748,172.367431640625,-21.0336151123047,57.4322395324707,19.8475513458252,28.7128524780273,0.0339400731027126,8.31244945526123,59.7892761230469,0.465333878993988,255.597457885742,0.277167707681656,1.0,0.816527843475342,0.389828085899353,0.0,-0.214655891060829,122.027770996094,191.001922607422
InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,-31.2867069244385,0.77099472284317,-6.41398572921753,188.838577270508,27.8000392913818,136.620010375977,-10.9008359909058,0.0,25.6951026916504,13.6259469985962,0.020699193701148,17.5848979949951,93.5947036743164,0.230910569429398,348.41748046875,0.106442138552666,0.0,1.0,0.229005306959152,0.0,-0.0897966101765633,79.7894515991211,268.628021240234
InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,-116.984245300293,0.619441211223602,-21.5474948883057,80.8404998779297,43.5824394226074,307.401214599609,-39.5887908935547,79.3322601318359,18.8895511627197,44.5621948242188,0.0680080577731133,7.65244913101196,70.9397811889648,0.379434138536453,259.079071044922,0.241596788167953,2.0,0.76557445526123,0.38055881857872,2.0,-0.345686554908752,128.785415649414,209.625915527344
InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,,,,,,,,,35.6118965148926,,,25.0881042480469,,,,,6.0,,,2.0,,,
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,-269.79296875,0.728309988975525,-32.0829429626465,277.505401611328,100.347534179688,993.017639160156,-163.963485717773,114.955795288086,46.0374450683594,50.5663299560547,0.0304133985191584,29.7985534667969,268.998168945312,0.190817102789879,492.782409667969,0.179461821913719,4.0,0.810846507549286,0.271690011024475,0.0,-0.443929582834244,165.116394042969,442.621795654297
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,-21.0055065155029,0.887551069259644,-8.45825576782227,227.130020141602,9.65576362609863,186.800384521484,-6.15529346466064,27.479118347168,15.9079303741455,20.7557716369629,0.041966401040554,12.2520704269409,76.2122116088867,0.471505552530289,265.553253173828,0.193905726075172,2.0,0.906224966049194,0.112448953092098,2.0,-0.0716832280158997,32.9511833190918,260.081207275391
InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,-30.2551956176758,0.791071116924286,-6.88248634338379,176.853668212891,19.2827243804932,144.810989379883,-9.19146919250488,17.9659824371338,19.4211368560791,17.6165065765381,0.0353327542543411,11.158863067627,73.0105209350586,0.546760857105255,285.832061767578,0.175126060843468,1.0,0.9408620595932,0.208928883075714,0.0,-0.0995898395776749,63.4721832275391,240.32585144043
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,-110.598403930664,0.040222454816103,-27.649600982666,-250.201812744141,71.0552139282227,115.233367919922,-30.0927257537842,10.944130897522,12.2399997711182,29.9670848846436,0.00851734355092049,1.67999994754791,2.97778916358948,0.25,261.145935058594,0.5,0.0,0.959777534008026,0.959777534008026,0.0,-0.406477183103561,261.145935058594,10.944130897522
InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,-50.1507263183594,0.801786959171295,-4.9672679901123,254.443710327148,35.2253150939941,253.014221191406,-21.1416320800781,0.0,30.0286884307861,18.1990928649902,0.0313876233994961,17.4913120269775,142.489074707031,0.108760438859463,421.561828613281,0.103349797427654,0.0,1.0,0.198213070631027,0.0,-0.118964105844498,83.559066772461,338.002777099609
InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,-63.067684173584,0.672512769699097,-13.7576885223389,105.863929748535,30.8310127258301,192.580612182617,-19.3510093688965,49.3681831359863,18.4563446044922,27.4211139678955,0.0445310436189175,8.74565601348877,63.313159942627,0.57377564907074,257.461059570312,0.347007542848587,0.0,0.83910208940506,0.327487200498581,1.0,-0.205546543002129,100.482643127441,206.346572875977
InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,-289.905670166016,0.623232007026672,-31.3453121185303,123.147567749023,94.0629348754883,769.454162597656,-144.853500366211,114.921569824219,33.7207221984863,59.4065551757812,0.0561609752476215,14.2392768859863,155.594512939453,0.233461573719978,384.735778808594,0.195346176624298,2.0,0.769999206066132,0.376767963171005,2.0,-0.580209016799927,188.2548828125,311.402465820312
InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,-75.9329681396484,0.72400563955307,-13.5735502243042,222.432876586914,68.0330963134766,275.125061035156,-37.6999168395996,0.0,31.8822746276855,24.500072479248,0.0220075622200966,24.2377262115479,178.468673706055,0.291741669178009,496.489440917969,0.0682657137513161,0.0,1.0,0.27599436044693,0.0,-0.152939736843109,137.028289794922,359.461151123047
InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,-136.326141357422,0.692810773849487,-25.8321189880371,157.299163818359,51.1135520935059,443.785614013672,-55.6088905334473,120.881408691406,19.6339302062988,49.0155487060547,0.0568345747888088,13.8060703277588,115.277557373047,0.361556887626648,287.029266357422,0.265050649642944,3.0,0.703657150268555,0.30718919634819,1.0,-0.334205895662308,125.305755615234,282.604919433594
InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,-220.108673095703,0.412064254283905,-36.8951721191406,-73.1593246459961,101.736854553223,374.375366210938,-91.5611801147461,81.9632415771484,22.6911716461182,54.7753257751465,0.0429830327630043,7.91082811355591,71.3039169311523,0.398048311471939,334.018463134766,0.242370620369911,1.0,0.802964329719543,0.587935745716095,1.0,-0.529130637645721,244.570510864258,171.411178588867
InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,-87.6833419799805,0.569581031799316,-16.612964630127,49.9210205078125,55.388111114502,203.716262817383,-31.454273223877,21.2941074371338,18.7107582092285,32.265941619873,0.043634932488203,7.18924188613892,73.2960662841797,0.532572686672211,337.431671142578,0.218528717756271,1.0,0.9406396150589,0.430418968200684,1.0,-0.244430005550385,154.402374267578,204.323394775391
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,-131.361709594727,0.143580958247185,-32.8404273986816,-193.739395141602,63.2616386413574,153.384841918945,-35.7022705078125,0.0,13.5735864639282,36.0416374206543,0.0117784207686782,3.86641407012939,10.6059846878052,0.25,271.785980224609,0.354643374681473,0.0,1.0,0.856419026851654,0.0,-0.483327746391296,232.7626953125,39.0232925415039
InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,-53.4844512939453,0.757397711277008,-5.38271760940552,192.180130004883,33.8098030090332,220.46142578125,-19.9664745330811,7.03913116455078,25.6083087921143,17.1301326751709,0.0314679518342018,16.1916904449463,105.553260803223,0.475317060947418,366.274505615234,0.107782803475857,1.0,0.981144189834595,0.242602318525314,0.0,-0.143269494175911,90.5667495727539,282.746887207031
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,-162.914398193359,0.590281367301941,-23.6627063751221,72.2866058349609,65.6666488647461,397.625091552734,-65.2212448120117,87.4838333129883,22.1719303131104,39.695255279541,0.0400472767651081,16.448070526123,94.6059036254883,0.326332598924637,312.856719970703,0.305621832609177,2.0,0.781476438045502,0.409718602895737,1.0,-0.406939536333084,164.026977539062,236.313583374023
InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,-212.173141479492,0.43564110994339,-35.6812400817871,-48.5039253234863,80.1368255615234,375.954284667969,-79.951904296875,47.0186042785645,19.8869647979736,50.5089721679688,0.0393492430448532,10.0330352783203,61.8593902587891,0.298063278198242,329.805236816406,0.417248457670212,1.0,0.875223934650421,0.56435889005661,0.0,-0.563056588172913,212.66389465332,164.159957885742
InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,-116.25944519043,0.475419104099274,-24.4715595245361,-16.264778137207,57.4187507629395,221.623489379883,-38.463508605957,65.6929626464844,16.8759651184082,39.9160804748535,0.0466824695467949,5.88603496551514,52.0376815795898,0.534971296787262,265.149047851562,0.325246334075928,0.0,0.801437079906464,0.524580895900726,1.0,-0.35140472650528,173.55339050293,157.288619995117
InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,-76.9807052612305,0.773546516895294,-11.2589292526245,280.812316894531,59.6607856750488,339.940490722656,-39.5127143859863,0.0,29.60227394104,27.48020362854,0.0316031239926815,19.6777267456055,203.796325683594,0.154963120818138,513.28076171875,0.0855061486363411,0.0,1.0,0.226453498005867,0.0,-0.149977788329124,116.234214782715,397.046508789062
InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,-56.8527755737305,0.831262528896332,-12.0673770904541,256.815185546875,25.3541126251221,336.930297851562,-22.0378932952881,37.9846458435059,26.7791023254395,24.6091537475586,0.0323549471795559,18.178897857666,124.903617858887,0.35540983080864,349.646270751953,0.3285813331604,2.0,0.90200823545456,0.168737486004829,0.0,-0.146667286753654,65.4078674316406,322.223052978516
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,-195.130279541016,0.703527331352234,-22.9463348388672,229.586761474609,94.3133087158203,658.1728515625,-110.057289123535,59.976490020752,43.5262756347656,45.2058296203613,0.0394658260047436,22.5517253875732,223.804733276367,0.265791296958923,504.043060302734,0.128366842865944,1.0,0.893662393093109,0.296472698450089,0.0,-0.345963686704636,167.216384887695,396.803161621094
InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,-39.2971572875977,0.847333192825317,-12.8739442825317,244.854568481445,18.9674243927002,257.404754638672,-13.8513803482056,53.2455940246582,20.1655158996582,24.0609226226807,0.0317380987107754,15.9924840927124,105.273254394531,0.432473361492157,299.232330322266,0.353728055953979,2.0,0.848939180374146,0.152666792273521,0.0,-0.111488282680511,53.8116683959961,298.666229248047
InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,-165.930511474609,0.495878964662552,-33.2626647949219,-2.97342753410339,65.611083984375,329.148162841797,-59.8614807128906,119.752281188965,17.6779651641846,54.64501953125,0.0592699237167835,5.88603496551514,64.5383834838867,0.392114788293839,241.010055541992,0.238836407661438,0.0,0.668057680130005,0.504121005535126,2.0,-0.459944099187851,181.867889404297,178.894454956055
InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,-53.8811912536621,0.739934742450714,-9.43700695037842,150.805145263672,25.68434715271,207.183334350586,-16.9328575134277,17.2591247558594,19.4211368560791,26.6880435943604,0.0548936538398266,9.17886257171631,73.0768051147461,0.494645655155182,297.003753662109,0.179773390293121,1.0,0.945080637931824,0.260065287351608,1.0,-0.171452611684799,81.7288589477539,232.53401184082
InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,-41.5002136230469,0.829801082611084,-10.5295476913452,238.535598754883,22.2586669921875,243.833557128906,-15.0079536437988,31.4902858734131,23.7906875610352,20.1062183380127,0.0264815501868725,17.4913120269775,108.521621704102,0.58131068944931,330.145294189453,0.311669677495956,1.0,0.912922620773315,0.170198947191238,1.0,-0.114757001399994,61.549991607666,300.085571289062
InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,-54.6618957519531,0.763220310211182,-18.8527984619141,172.614608764648,25.4566211700439,230.855514526367,-17.9230880737305,53.9568519592285,14.1479301452637,35.2496910095215,0.050007302314043,9.61207008361816,82.0552215576172,0.466913968324661,273.933135986328,0.168452322483063,2.0,0.835442185401917,0.236779689788818,2.0,-0.166708037257195,77.6376876831055,250.252304077148
InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,-141.042190551758,0.670202970504761,-21.6341781616211,134.487731933594,51.4775657653809,427.66357421875,-55.7230224609375,77.1643371582031,28.7855167388916,32.1728897094727,0.0266748443245888,20.1344833374023,104.611053466797,0.258083432912827,317.916198730469,0.200389608740807,4.0,0.804687082767487,0.329797059297562,0.0,-0.356996059417725,130.29638671875,264.784118652344
InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,-144.658920288086,0.404485195875168,-32.7456932067871,-71.013671875,82.2953262329102,242.9140625,-53.7757530212402,47.1609992980957,20.1491718292236,46.9512634277344,0.0382135510444641,6.17082786560059,55.8965797424316,0.454972088336945,324.580718994141,0.232139989733696,1.0,0.873135030269623,0.59551477432251,0.0,-0.389138251543045,221.377700805664,150.364013671875
InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,-76.078125,0.759940922260284,-20.7514400482178,196.609786987305,34.3335838317871,316.914184570312,-28.771354675293,101.328804016113,23.316722869873,42.7998352050781,0.0583010613918304,13.3452768325806,108.687805175781,0.472192406654358,276.852874755859,0.250268638134003,2.0,0.732063174247742,0.240059077739716,1.0,-0.201168194413185,90.7859497070312,287.395751953125
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,-49.0768699645996,0.393681019544601,-24.5384349822998,-57.7854423522949,44.7771492004395,80.9423294067383,-13.3368883132935,0.0,7.45358610153198,34.8145332336426,0.0378138162195683,3.0264139175415,29.0736637115479,0.5,271.755065917969,0.500762104988098,0.0,1.0,0.606318950653076,0.0,-0.18059229850769,164.770248413086,106.984809875488
InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,-52.2340354919434,0.688439667224884,-14.0413284301758,139.559204101562,42.7222747802734,167.653030395508,-19.3423690795898,0.0,25.6951026916504,22.1665477752686,0.0219421405345201,19.8648986816406,94.4013290405273,0.355240732431412,370.302032470703,0.0853804126381874,0.0,1.0,0.311560332775116,0.0,-0.141057908535004,115.371421813965,254.930618286133
InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,-80.099235534668,0.750151693820953,-16.8156223297119,198.29118347168,39.2478942871094,320.591461181641,-31.7466793060303,44.3164443969727,22.4638957977295,28.6653900146484,0.0298978425562382,18.3781051635742,117.838996887207,0.487601637840271,352.025451660156,0.259353280067444,2.0,0.88818633556366,0.249848306179047,1.0,-0.202096313238144,99.0253448486328,297.316528320312
InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,-126.073432922363,0.440207481384277,-24.1573257446289,-47.6620826721191,88.9241256713867,225.214569091797,-50.2481231689453,49.6765975952148,16.4881725311279,37.9376411437988,0.0345750600099564,6.83182811737061,69.9278106689453,0.365022003650665,348.8857421875,0.224032253026962,0.0,0.875360548496246,0.559792518615723,0.0,-0.316320478916168,223.112213134766,175.450134277344
InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,-35.550350189209,0.75552624464035,-13.3445158004761,160.214416503906,24.0272674560547,145.415817260742,-11.1449966430664,39.1869163513184,19.3635158538818,19.6506023406982,0.020115178078413,14.0764837265015,74.2543182373047,0.644374489784241,274.31201171875,0.290758311748505,1.0,0.875001430511475,0.24447375535965,0.0,-0.113398626446724,76.6422653198242,236.856674194336
InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,-142.073150634766,0.803700268268585,-22.0284366607666,312.990020751953,52.1231117248535,723.756225585938,-73.2094802856445,67.1246871948242,31.9031028747559,43.9216499328613,0.0424868166446686,22.0108985900879,213.405075073242,0.246498793363571,448.169586181641,0.115472048521042,1.0,0.86973524093628,0.196299731731415,0.0,-0.275712639093399,101.152122497559,414.142150878906
InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,-61.8272705078125,0.87201327085495,-14.7614393234253,425.013977050781,41.7632598876953,483.07568359375,-35.3178977966309,45.3098754882812,41.0186195373535,28.7784576416016,0.0245380960404873,29.3813819885254,284.546081542969,0.35413259267807,525.925048828125,0.153220057487488,1.0,0.920680820941925,0.127986714243889,0.0,-0.108234398066998,73.110481262207,498.124450683594
InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,-18.3039569854736,0.85757440328598,-3.38963723182678,264.341796875,19.459285736084,128.515914916992,-6.76572561264038,0.0,19.8951015472412,11.1529788970947,0.0210029017180204,15.3048982620239,117.168434143066,0.187427252531052,369.631866455078,0.0759071484208107,0.0,1.0,0.14242559671402,0.0,-0.0495194233953953,52.6450424194336,316.98681640625
InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,-183.875732421875,0.286754935979843,-32.2034301757812,-163.908935546875,105.347946166992,257.801605224609,-70.6672286987305,0.0,23.7071723937988,39.5926246643066,0.019226647913456,6.05282783508301,42.3543663024902,0.208334013819695,384.320587158203,0.28050097823143,0.0,1.0,0.713245034217834,0.0,-0.478443592786789,274.11474609375,110.205825805664
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,-243.41064453125,0.660996437072754,-32.3543853759766,155.501052856445,79.06396484375,718.017883300781,-117.55110168457,130.886291503906,29.5943088531494,51.843189239502,0.040355060249567,22.6656913757324,154.160598754883,0.217999920248985,352.046997070312,0.204176470637321,4.0,0.728976488113403,0.339003592729568,1.0,-0.504025399684906,163.716110229492,319.217163085938
InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,-220.340591430664,0.508191227912903,-31.6611728668213,7.95774412155151,116.042449951172,448.020874023438,-107.029830932617,71.3796463012695,31.406343460083,50.4603996276855,0.038701668381691,12.3136558532715,119.907897949219,0.311814188957214,414.367553710938,0.210690677165985,2.0,0.853051841259003,0.491808772087097,0.0,-0.453611671924591,238.894729614258,246.852478027344
InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,-37.6251220703125,0.819085836410522,-13.4977722167969,219.453338623047,21.393497467041,207.972259521484,-12.9384593963623,41.5506629943848,29.0706882476807,20.9750347137451,0.0217439290136099,18.449312210083,96.8587188720703,0.493609577417374,302.327545166016,0.230346888303757,1.0,0.879170417785645,0.180914133787155,0.0,-0.109414093196392,62.2124290466309,281.665771484375
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,-94.3665390014648,0.564021646976471,-14.5042276382446,48.2896842956543,62.0097389221191,216.447769165039,-35.5889778137207,23.0612545013428,16.3275508880615,31.234411239624,0.0443611964583397,6.9924488067627,80.2214965820312,0.526972889900208,354.074310302734,0.216230019927025,1.0,0.938851535320282,0.435978353023529,1.0,-0.250219136476517,164.422943115234,212.712631225586