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

SMILES,PNSA-2,PPSA-2,WNSA-1,DPSA-1,FNSA-3,FPSA-3,DPSA-2,PNSA-3,PPSA-3,WNSA-2,TPSA,DPSA-3,RNCG,apol,WNSA-3,bpol,RPSA,RNCS,THSA,RPCG,WPSA-1,WPSA-2,nHBAcc,RHSA,RPCS,WPSA-3,nHBDon,FPSA-1,FNSA-1,PPSA-1,FNSA-2,PNSA-1,FPSA-2
InChI%3D1S%2FC13H12BrCl2N3O%2Fc14-9-4-13%2820-5-9%2C6-19-8-17-7-18-19%2911-2-1-10%2815%293-12%2811%2916%2Fh1-3%2C7-9H%2C4-6H2,-416.893096923828,580.827819824219,158.819213867188,101.299102783203,-0.0600036755204201,0.0381659343838692,997.720947265625,-36.9931716918945,23.5298748016357,-257.020904541016,43.796501159668,60.5230484008789,0.226395592093468,45.0606880187988,-22.806848526001,23.5173110961914,0.0710388123989105,0.580274045467377,572.718566894531,0.0881587639451027,221.271636962891,358.089111328125,4.0,0.928961157798767,1.93660056591034,14.5065231323242,2.0,0.58215457201004,0.417845398187637,358.907104492188,-0.676209092140198,257.608001708984,0.942114531993866
InChI%3D1S%2FC12H14N2%2Fc1-13-7-3-11%284-8-13%2912-5-9-14%282%2910-6-12%2Fh3-10H%2C1-2H3,-94.4040222167969,370.893127441406,61.1132774353027,326.125946044922,-0.0109682083129883,0.0290371682494879,465.297149658203,-6.01968050003052,15.9364652633667,-51.8117446899414,14.9618349075317,21.9561462402344,0.360040009021759,37.989444732666,-3.30378031730652,28.0105533599854,0.0272613354027271,3.04336333274841,533.868041992188,0.0509170144796371,240.100936889648,203.557220458984,2.0,0.972738683223724,1.07006919384003,8.7464075088501,0.0,0.797110259532928,0.202889755368233,437.477905273438,-0.172009631991386,111.351951599121,0.675788879394531
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,-560.905151367188,283.830993652344,261.600921630859,-205.878219604492,-0.076435424387455,0.0358079709112644,844.736145019531,-47.9766731262207,22.4758014678955,-352.066650390625,61.4144630432129,70.4524765014648,0.277961194515228,42.3431358337402,-30.1138019561768,11.9388628005981,0.0978442281484604,4.4883828163147,566.261413574219,0.225426197052002,132.376129150391,178.153869628906,1.0,0.902155756950378,5.13268947601318,14.107518196106,1.0,0.335999578237534,0.664000391960144,210.898849487305,-0.89362221956253,416.777069091797,0.452193558216095
InChI%3D1S%2FC20H22N4O6S%2Fc1-28-12-17%2825%2921-16-11-14%2831-13-7-5-4-6-8-13%299-10-15%2816%2922-18%2823-19%2826%2929-2%2924-20%2827%2930-3%2Fh4-11H%2C12H2%2C1-3H3%2C%28H%2C21%2C25%29%28H2%2C22%2C23%2C24%2C26%2C27%29,-827.085815429688,1569.18273925781,190.304336547852,229.954513549805,-0.0646936595439911,0.0483688786625862,2396.2685546875,-48.0372924804688,35.9155731201172,-614.140014648438,176.435211181641,83.952865600586,0.116360925137997,61.9814453125,-35.669361114502,37.3585548400879,0.237612038850784,1.14658415317535,566.099609375,0.0887908041477203,361.053558349609,1165.17272949219,10.0,0.762387931346893,0.463530272245407,26.6685638427734,3.0,0.654844284057617,0.345155745744705,486.244659423828,-1.11386811733246,256.290130615234,2.11327838897705
InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,-453.858459472656,281.936676025391,162.625869750977,-119.973968505859,-0.09075578302145,0.0213978551328182,735.795166015625,-46.600154876709,10.9871053695679,-233.041625976562,73.9585723876953,57.5872611999512,0.194431900978088,37.9251365661621,-23.9276695251465,17.6948623657227,0.144037470221519,4.73984336853027,439.509033203125,0.188113421201706,101.023124694824,144.765365600586,3.0,0.85596251487732,0.0,5.6415228843689,0.0,0.383172810077667,0.616827189922333,196.746826171875,-0.883908689022064,316.720794677734,0.549083709716797
InChI%3D1S%2FC7H12ClN5%2Fc1-3-9-6-11-5%288%2912-7%2813-6%2910-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,-233.537307739258,470.846649169922,82.1677474975586,167.719161987305,-0.0443661920726299,0.0353541895747185,704.383972167969,-22.0866298675537,17.6002235412598,-116.260864257812,42.3231430053711,39.6868515014648,0.185512274503708,29.3351020812988,-10.9952917098999,20.344898223877,0.0850159898400307,2.42045783996582,455.502532958984,0.123441681265831,165.662658691406,234.399551391602,5.0,0.914983987808228,0.0,8.76184272766113,3.0,0.668451726436615,0.331548303365707,332.772430419922,-0.469114631414413,165.053253173828,0.94580626487732
InChI%3D1S%2FC8H6Cl2O3%2Fc9-5-1-2-7%286%2810%293-5%2913-4-8%2811%2912%2Fh1-3H%2C4H2%2C%28H%2C11%2C12%29,-313.546203613281,187.388702392578,99.525016784668,-100.424072265625,-0.112725138664246,0.0416630655527115,500.934906005859,-44.9496994018555,16.6133499145508,-125.028076171875,129.50032043457,61.5630493164062,0.265203535556793,24.8467578887939,-17.9239120483398,10.2732419967651,0.324761748313904,4.56938123703003,269.254547119141,0.227248057723045,59.4804344177246,74.7221603393555,2.0,0.675238251686096,3.16596364974976,6.62465476989746,1.0,0.374077945947647,0.625922083854675,149.165405273438,-0.78631317615509,249.589477539062,0.469934552907944
InChI%3D1S%2FC15H12F3NO4S%2Fc1-24%2821%2C22%2912-6-9%2815%2816%2C17%2918%294-5-10%2812%2913%2820%2911-7-19-23-14%2811%298-2-3-8%2Fh4-8H%2C2-3H2%2C1H3,-602.461120605469,667.181762695312,196.476043701172,32.8014106750488,-0.085065484046936,0.0292745139449835,1269.64294433594,-54.7374382019043,18.8373928070068,-387.668151855469,138.110748291016,73.5748291015625,0.150472268462181,45.9476890563965,-35.2221221923828,29.7903118133545,0.214632958173752,2.7982873916626,505.363372802734,0.210989639163017,217.582901000977,429.314208984375,3.0,0.785367071628571,0.0,12.121374130249,1.0,0.525487720966339,0.474512249231339,338.137756347656,-0.936263144016266,305.336364746094,1.03684318065643
InChI%3D1S%2FC16H12ClF4N3O4%2Fc1-2-22%288-10-11%2817%294-3-5-12%2810%2918%2915-13%2823%2825%2926%296-9%2816%2819%2C20%2921%297-14%2815%2924%2827%2928%2Fh3-7H%2C2%2C8H2%2C1H3,-725.147888183594,521.953125,274.781494140625,-112.006225585938,-0.0729851350188255,0.018000029027462,1247.10107421875,-50.172492980957,12.3738384246826,-498.491638183594,26.9987487792969,62.546329498291,0.146884515881538,47.0775146484375,-34.4902992248535,22.8424835205078,0.0392746552824974,0.0,660.435668945312,0.229747280478477,197.784561157227,358.808532714844,1.0,0.960725367069244,0.0,8.5062026977539,0.0,0.418533146381378,0.581466853618622,287.714080810547,-1.05486118793488,399.720306396484,0.759276986122131
InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3-8H%2C1-2H3,-88.4726028442383,216.292144775391,50.1164588928223,174.261184692383,-0.0266735479235649,0.0340898372232914,304.764739990234,-11.0827856063843,14.164234161377,-36.760124206543,17.372106552124,25.2470207214355,0.475335121154785,26.4035167694092,-4.60486698150635,15.0344839096069,0.041810404509306,8.25757312774658,398.125122070312,0.102505601942539,122.521499633789,89.8687896728516,0.0,0.958189606666565,0.635061621665955,5.88520002365112,0.0,0.709701955318451,0.290298014879227,294.879211425781,-0.212931871414185,120.618026733398,0.520562171936035
InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,-268.742858886719,1317.3486328125,99.1514358520508,505.742156982422,-0.0213876739144325,0.0284551680088043,1586.09143066406,-16.3609561920166,21.7673873901367,-205.580581665039,45.5523338317871,38.128345489502,0.150228843092918,70.7861328125,-12.5156621932983,47.289867401123,0.0595477633178234,0.744432389736176,719.419006347656,0.141805157065392,486.029693603516,1007.73388671875,4.0,0.940452218055725,0.401362270116806,16.6514263153076,0.0,0.830562829971313,0.169437170028687,635.356750488281,-0.351311028003693,129.61457824707,1.72208893299103
InChI%3D1S%2FC15H11BrClF3N2O%2Fc1-2-23-8-22-13%289-3-5-10%2817%296-4-9%2911%287-21%2912%2816%2914%2822%2915%2818%2C19%2920%2Fh3-6H%2C2%2C8H2%2C1H3,-724.200073242188,636.51513671875,268.208312988281,-45.7454986572266,-0.0750543028116226,0.023445250466466,1360.71520996094,-53.2802238464355,16.6435260772705,-514.101684570312,59.2229957580566,69.9237518310547,0.190919011831284,46.3048934936523,-37.8230438232422,26.2731056213379,0.0834257155656815,0.0326229408383369,650.666015625,0.211624026298523,235.734069824219,451.855072021484,3.0,0.91657429933548,0.0,11.815055847168,0.0,0.467779815196991,0.532220184803009,332.071746826172,-1.02015960216522,377.817230224609,0.896640360355377
InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,-232.404937744141,84.5444717407227,65.6647491455078,-139.604873657227,-0.12243214994669,0.0490681864321232,316.949401855469,-36.63818359375,14.6837997436523,-69.5478668212891,108.154846191406,51.3219833374023,0.342811048030853,13.664379119873,-10.9640846252441,4.53962087631226,0.361416131258011,9.80192089080811,191.098114013672,0.298995167016983,23.887580871582,25.3001823425293,2.0,0.638583838939667,0.0,4.39417028427124,2.0,0.266744375228882,0.733255624771118,79.8240432739258,-0.776617050170898,219.428909301758,0.282518416643143
InChI%3D1S%2FC14H16ClN5O5S%2Fc1-9-16-12%2819-14%2817-9%2924-2%2918-13%2821%2920-26%2822%2C23%2911-6-4-3-5-10%2811%2925-8-7-15%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C16%2C17%2C18%2C19%2C20%2C21%29,-744.846313476562,1324.54223632812,189.791107177734,203.415390014648,-0.0688554495573044,0.0449087135493755,2069.388671875,-49.9992980957031,32.6104049682617,-540.869262695312,104.897972106934,82.6097030639648,0.123650789260864,52.565860748291,-36.3069305419922,37.2121391296387,0.144457966089249,2.6974184513092,621.250793457031,0.101201929152012,337.500915527344,961.814697265625,9.0,0.855542004108429,0.264522135257721,23.6800060272217,4.0,0.640064537525177,0.359935462474823,464.782073974609,-1.02574896812439,261.36669921875,1.82406461238861
InChI%3D1S%2FC19H22FN3O%2Fc20-17-8-6-16%287-9-17%2918%2824%294-3-11-22-12-14-23%2815-13-22%2919-5-1-2-10-21-19%2Fh1-2%2C5-10H%2C3-4%2C11-15H2,-328.703002929688,784.002136230469,140.970138549805,282.662689208984,-0.0399688296020031,0.0393271893262863,1112.70520019531,-27.6104316711426,27.1671886444092,-227.067749023438,95.853401184082,54.7776222229004,0.186584338545799,52.7684478759766,-19.073263168335,31.4915542602539,0.138757273554802,0.824304401874542,594.945739746094,0.10095376521349,336.233276367188,541.588012695312,4.0,0.861242711544037,1.76522195339203,18.7670707702637,0.0,0.70459109544754,0.29540890455246,486.730895996094,-0.475830107927322,204.068206787109,1.13492059707642
InChI%3D1S%2FC10H14NO5PS%2Fc1-3-14-17%2818%2C15-4-2%2916-10-7-5-9%286-8-10%2911%2812%2913%2Fh5-8H%2C3-4H2%2C1-2H3,-295.895629882812,601.357971191406,148.171737670898,228.198852539062,-0.0331664048135281,0.0296996962279081,897.253601074219,-22.2315330505371,19.907787322998,-198.339660644531,24.6794033050537,42.1393203735352,0.230430543422699,38.5751037597656,-14.9018583297729,28.6488971710205,0.0368182919919491,1.18123209476471,645.623352050781,0.22258223593235,301.134063720703,403.091918945312,2.0,0.963181734085083,0.637607395648956,13.3442449569702,0.0,0.670220732688904,0.329779267311096,449.250823974609,-0.441435813903809,221.051956176758,0.897143840789795
InChI%3D1S%2FC17H14ClF7O2%2Fc1-6-11%2819%2913%2821%297%2814%2822%2912%286%2920%295-27-15%2826%2910-8%2816%2810%2C2%293%294-9%2818%2917%2823%2C24%2925%2Fh4%2C8%2C10H%2C5H2%2C1-3H3,-879.7734375,1188.08837890625,367.368041992188,138.547637939453,-0.0632960349321365,0.0383137576282024,2067.86181640625,-58.816951751709,35.6025238037109,-817.517150878906,177.232040405273,94.4194717407227,0.139476701617241,46.938102722168,-54.6548309326172,27.0198974609375,0.190728768706322,0.40118595957756,752.003967285156,0.194359228014946,496.111480712891,1104.01452636719,2.0,0.809271216392517,0.0,33.0831451416016,0.0,0.574549198150635,0.425450772047043,533.891784667969,-0.94677072763443,395.344177246094,1.27856469154358
InChI%3D1S%2FC14H12FNO3%2Fc1-7-2-3-8-4-9%2815%295-10-12%288%2916%287%296-11%2813%2810%2917%2914%2818%2919%2Fh4-7H%2C2-3H2%2C1H3%2C%28H%2C18%2C19%29,-289.811462402344,418.020874023438,87.129638671875,83.5564193725586,-0.0872739851474762,0.035297691822052,707.832336425781,-40.2601280212402,16.2830848693848,-133.692153930664,176.168212890625,56.543212890625,0.215743079781532,38.0381011962891,-18.5722923278809,20.4038982391357,0.381889015436172,4.74325942993164,285.139129638672,0.176460385322571,125.674827575684,192.836090087891,4.0,0.618110954761505,0.532746315002441,7.51150608062744,1.0,0.590564787387848,0.409435212612152,272.431884765625,-0.628239452838898,188.875457763672,0.906165659427643
InChI%3D1S%2FC13H15N3O3%2Fc1-7%282%2913%283%2912%2819%2915-10%2816-13%299-8%2811%2817%2918%295-4-6-14-9%2Fh4-7H%2C1-3H3%2C%28H%2C17%2C18%29%28H%2C15%2C16%2C19%29,-333.744384765625,578.913940429688,91.0319595336914,134.03010559082,-0.0744357258081436,0.0380445793271065,912.658325195312,-37.1385955810547,18.9817771911621,-166.516799926758,140.754898071289,56.1203727722168,0.179108411073685,38.5878944396973,-18.529748916626,21.6141052246094,0.282110631465912,5.15691328048706,358.180206298828,0.160100445151329,157.904281616211,288.840484619141,6.0,0.717889368534088,0.996918737888336,9.4706745147705,2.0,0.634316146373749,0.365683823823929,316.482604980469,-0.668913424015045,182.452499389648,1.16029906272888
InChI%3D1S%2FC9H7N3S%2Fc1-6-3-2-4-7-8%286%2912-5-10-11-9%2812%2913-7%2Fh2-5H%2C1H3,-126.907211303711,187.758697509766,52.7389984130859,69.9309005737305,-0.0387853011488914,0.0389783978462219,314.665893554688,-14.0253849029541,14.0952119827271,-45.8916778564453,1.94386041164398,28.1205978393555,0.236001685261726,28.0411376953125,-5.0718035697937,14.7588634490967,0.00537548260763288,0.458754330873489,359.672149658203,0.192812129855156,78.0271301269531,67.8965454101562,3.0,0.994624495506287,1.34613728523254,5.09705400466919,1.0,0.596692204475403,0.403307795524597,215.773452758789,-0.350944668054581,145.842544555664,0.519221186637878
InChI%3D1S%2FC2H7O3P%2Fc1-4-6%283%295-2%2Fh6H%2C1-2H3,,,,,,,,,,,,,,14.2235507965088,,19.9224491119385,,,,,,,3.0,,,,0.0,,,,,,
InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,-506.56787109375,572.289428710938,210.580978393555,40.7959022521973,-0.0574175044894218,0.0381497852504253,1078.85729980469,-38.451831817627,25.5484676361084,-339.242614746094,86.9323883056641,64.0003051757812,0.230252236127853,44.261100769043,-25.7507457733154,19.0188980102539,0.129810199141502,3.56718325614929,582.755981445312,0.188046604394913,237.901519775391,383.255554199219,3.0,0.870189785957336,2.22950720787048,17.1095123291016,1.0,0.530458867549896,0.469541132450104,355.242126464844,-0.75642329454422,314.446228027344,0.854560792446136
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,-135.963775634766,229.167068481445,65.257568359375,106.858924865723,-0.0375254675745964,0.0524942465126514,365.130859375,-15.7092046737671,21.9755516052246,-56.9182205200195,58.3113555908203,37.684757232666,0.412481009960175,28.5899295806885,-6.57630968093872,10.9320697784424,0.139291644096375,9.47982120513916,360.316467285156,0.249726191163063,109.991683959961,95.9357147216797,0.0,0.860708355903625,8.82255458831787,9.19957733154297,1.0,0.627629995346069,0.372370004653931,262.743377685547,-0.324784398078918,155.88444519043,0.547424376010895
InChI%3D1S%2FC11H15NO2%2Fc1-7-5-10%2814-11%2813%2912-4%296-8%282%299%287%293%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,-137.793594360352,378.426910400391,53.8062782287598,209.285949707031,-0.0474956519901752,0.0402119867503643,516.220520019531,-21.3242340087891,18.0540714263916,-61.8655166625977,96.8827667236328,39.378303527832,0.28302600979805,32.0658950805664,-9.57399082183838,19.634105682373,0.215787827968597,9.25317859649658,352.089569091797,0.246369287371635,147.769882202148,169.903213500977,2.0,0.784212172031403,1.10796141624451,8.10577869415283,1.0,0.733072221279144,0.266927778720856,329.129150390625,-0.306908875703812,119.843193054199,0.842873573303223
InChI%3D1S%2FC9H16N4OS%2Fc1-9%282%2C3%296-11-12-8%2815-6%2913%285%297%2814%2910-4%2Fh1-5H3%2C%28H%2C10%2C14%29,-143.482147216797,547.1533203125,54.4096794128418,299.117950439453,-0.0395430065691471,0.0392060615122318,690.635437011719,-20.236400604248,20.0639667510986,-73.4279556274414,67.5729446411133,40.3003692626953,0.248495995998383,35.2774810791016,-10.3561153411865,24.8245182037354,0.132041126489639,6.42581081390381,444.183837890625,0.163386583328247,207.485305786133,280.009429931641,5.0,0.867958843708038,3.78071022033691,10.2678709030151,2.0,0.792246222496033,0.20775380730629,405.437347412109,-0.280371755361557,106.319412231445,1.06916677951813
InChI%3D1S%2FC11H15NO2S%2Fc1-7-5-9%2814-11%2813%2912-3%296-8%282%2910%287%2915-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,-177.647766113281,471.726593017578,82.378646850586,248.509872436523,-0.0386886075139046,0.0379473157227039,649.374389648438,-21.230396270752,20.8236141204834,-97.4843215942383,82.3263473510742,42.0540084838867,0.274993181228638,34.9658966064453,-11.6501932144165,21.9141044616699,0.150025054812431,6.36700439453125,466.424285888672,0.239376842975616,218.748596191406,258.860260009766,2.0,0.849974930286407,1.26471722126007,11.4269704818726,1.0,0.7264324426651,0.273567587137222,398.630249023438,-0.323731333017349,150.120376586914,0.859637498855591
InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,-336.729858398438,1054.89392089844,129.329879760742,377.28662109375,-0.0307593531906605,0.0343020781874657,1391.62377929688,-22.4877891540527,25.0778312683105,-246.179092407227,73.0331344604492,47.5656204223633,0.183012127876282,61.9962043762207,-16.4405479431152,35.463794708252,0.099896527826786,3.67965626716614,658.0546875,0.133283674716949,405.159515380859,771.220153808594,4.0,0.900103449821472,0.0502991005778313,18.3340969085693,1.0,0.758031010627747,0.241969019174576,554.187194824219,-0.460587412118912,176.900604248047,1.44291007518768
InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,-114.643341064453,238.37174987793,36.2919540405273,117.166534423828,-0.0722132548689842,0.0717761367559433,353.015106201172,-24.1403923034668,23.9942665100098,-38.3244781494141,91.2339935302734,48.1346588134766,0.339764535427094,18.8963432312012,-8.06996631622314,7.42565584182739,0.272916167974472,10.4308443069458,243.059097290039,0.206305131316185,75.4599151611328,79.68603515625,2.0,0.727083802223206,4.34026145935059,8.02111721038818,3.0,0.675245225429535,0.324754774570465,225.72981262207,-0.342942595481873,108.563278198242,0.713062167167664
InChI%3D1S%2FC14H16ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C13H%2C1-3H3,-401.951934814453,725.082397460938,147.815933227539,184.57926940918,-0.0466671474277973,0.0351204536855221,1127.03430175781,-30.0436992645264,22.6100883483887,-258.771392822266,60.5510902404785,52.6537857055664,0.18159806728363,45.0598602294922,-19.341739654541,27.1381397247314,0.0940545499324799,0.09309072047472,583.23583984375,0.108415745198727,266.645660400391,466.798553466797,4.0,0.905945420265198,0.0,14.5560789108276,2.0,0.643354296684265,0.356645673513412,414.18310546875,-0.624355554580688,229.603820800781,1.12627696990967
InChI%3D1S%2FC12H10Cl2F3NO%2Fc13-5-7-6-18%2811%2819%2910%287%2914%299-3-1-2-8%284-9%2912%2815%2C16%2917%2Fh1-4%2C7%2C10H%2C5-6H2,-487.210998535156,429.420745849609,197.072280883789,-38.3893966674805,-0.0869829431176186,0.0348901376128197,916.631713867188,-52.9646072387695,21.2448844909668,-296.666656494141,65.8461608886719,74.2094955444336,0.184472918510437,35.7209281921387,-32.2505722045898,18.31907081604,0.108138114213943,7.07131767272949,543.061828613281,0.276807904243469,173.696670532227,261.477722167969,2.0,0.891861855983734,0.0,12.9361791610718,0.0,0.468476861715317,0.531523168087006,285.259307861328,-0.8001389503479,323.648681640625,0.705230951309204
InChI%3D1S%2FC8H10N2O4S%2Fc1-14-8%2811%2910-15%2812%2C13%297-4-2-6%289%293-5-7%2Fh2-5H%2C9H2%2C1H3%2C%28H%2C10%2C11%29,-321.393127441406,455.565521240234,95.9882049560547,83.1868743896484,-0.0748256072402,0.0612394325435162,776.958679199219,-36.0445671081543,29.4999122619629,-154.819686889648,105.456237792969,65.5444793701172,0.20137482881546,29.05592918396,-17.3631858825684,19.9840698242188,0.218918606638908,4.76572370529175,376.258117675781,0.182601541280746,136.060516357422,219.452453613281,6.0,0.78108137845993,1.40118765830994,14.2105312347412,2.0,0.586344599723816,0.413655400276184,282.450622558594,-0.667186141014099,199.263732910156,0.94571715593338
InChI%3D1S%2FC17H9Cl3N4O2%2Fc18-10-3-1-9%282-4-10%2911%287-21%2915-12%2819%295-6-13%2816%2815%2920%2924-17%2826%2923-14%2825%298-22-24%2Fh1-6%2C8%2C11H%2C%28H%2C23%2C25%2C26%29,-794.700134277344,675.281982421875,250.878158569336,-55.3406105041504,-0.092908687889576,0.0414018705487251,1469.98217773438,-63.2910270690918,28.2036800384521,-541.363647460938,162.120559692383,91.4947052001953,0.174460753798485,51.1323089599609,-43.1149559020996,19.0696907043457,0.237986475229263,5.85282754898071,519.096984863281,0.136614233255386,213.179168701172,460.013946533203,6.0,0.762013494968414,0.56281965970993,19.2128429412842,3.0,0.459381103515625,0.540618896484375,312.9384765625,-1.16658782958984,368.279083251953,0.991286873817444
InChI%3D1S%2FC5H5N3O%2Fc6-5%289%294-3-7-1-2-8-4%2Fh1-3H%2C%28H2%2C6%2C9%29,-117.253852844238,264.545806884766,35.1359748840332,130.48893737793,-0.0875906199216843,0.0808478891849518,381.799682617188,-29.627010345459,27.346321105957,-39.6604232788086,132.835327148438,56.973331451416,0.304285764694214,16.2359657287598,-10.0211610794067,8.10603523254395,0.392720341682434,8.13710498809814,205.408752441406,0.194468319416046,79.2730865478516,89.4810562133789,4.0,0.607279658317566,5.63136720657349,9.24973106384277,2.0,0.692891657352448,0.30710831284523,234.366516113281,-0.346654564142227,103.877571105957,0.782115161418915
InChI%3D1S%2FC7H14NO5P%2Fc1-6%285-7%289%298-2%2913-14%2810%2C11-3%2912-4%2Fh5H%2C1-4H3%2C%28H%2C8%2C9%29,-138.639572143555,114.431739807129,65.6508331298828,-33.113956451416,-0.0772407576441765,0.0495913922786713,253.071319580078,-26.7389583587646,17.1673889160156,-47.9938049316406,80.6161804199219,43.9063491821289,0.492988258600235,17.3999652862549,-9.25640773773193,6.72203493118286,0.232875734567642,18.4763050079346,265.560638427734,0.297909945249557,54.1875495910645,39.6136131286621,0.0,0.767124235630035,12.8512382507324,5.94295215606689,1.0,0.452171891927719,0.547828078269958,156.53141784668,-0.400487750768661,189.645385742188,0.330558657646179
InChI%3D1S%2FC4H6O2%2Fc1-3%282%294%285%296%2Fh1H2%2C2H3%2C%28H%2C5%2C6%29,-88.2729797363281,125.815925598145,37.1665458679199,52.6494026184082,-0.0810635760426521,0.0406625755131245,214.088897705078,-24.3380088806152,12.2082710266113,-26.502513885498,103.126564025879,36.5462799072266,0.459915101528168,12.6447582244873,-7.30708789825439,7.51724195480347,0.343487769365311,13.55628490448,197.107025146484,0.400638192892075,52.9736633300781,37.7741661071777,2.0,0.656512200832367,1.7387353181839,3.66533327102661,1.0,0.587680757045746,0.412319272756577,176.441497802734,-0.29401433467865,123.792091369629,0.419060111045837
InChI%3D1S%2FC22H18N2O4%2Fc1-22%2816-12-14-19%2815-13-16%2927-18-10-6-3-7-11-18%2920%2825%2924%2821%2826%2928-22%2923-17-8-4-2-5-9-17%2Fh2-15%2C23H%2C1H3,-827.633361816406,1250.10046386719,386.678771972656,200.333770751953,-0.0407148823142052,0.0559565164148808,2077.73388671875,-40.1147689819336,55.1317520141602,-815.4345703125,131.030792236328,95.2465209960938,0.146949306130409,56.1302757263184,-39.5235023498535,26.7457256317139,0.132991001009941,2.52352452278137,854.229858398438,0.171961560845375,584.059753417969,1231.6748046875,5.0,0.867008984088898,1.18975102901459,54.3191452026367,1.0,0.601665377616882,0.398334622383118,592.797180175781,-0.840014636516571,392.463439941406,1.26880180835724
InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-7-15%2813%2924%2827%2928%2931-16-8-11%2819%2821%2C22%2923%294-6-14%2816%2920%2Fh4-10H%2C3H2%2C1-2H3,-1181.83435058594,1245.67504882812,436.767120361328,24.9094104766846,-0.063541404902935,0.0252638272941113,2427.50952148438,-60.184398651123,23.9290943145752,-1119.39599609375,67.0608749389648,84.1134948730469,0.122467845678329,54.006893157959,-57.0047492980957,29.3471050262451,0.0708014443516731,1.27302694320679,880.107360839844,0.16260176897049,460.360504150391,1179.86376953125,4.0,0.929198563098907,0.0,22.6648788452148,0.0,0.513149440288544,0.486850589513779,486.038818359375,-1.24775552749634,461.12939453125,1.31515717506409
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,-294.030914306641,951.762756347656,96.053810119629,336.811279296875,-0.0415208823978901,0.0306739639490843,1245.79370117188,-26.4880771636963,19.5683307647705,-187.575820922852,84.8704986572266,46.0564079284668,0.166259571909904,44.5110664367676,-16.8979606628418,36.6909332275391,0.133037135004997,0.677088379859924,553.075439453125,0.140999615192413,310.921203613281,607.173156738281,6.0,0.866962850093842,0.0,12.4835367202759,0.0,0.76398104429245,0.236018940806389,487.378601074219,-0.460902571678162,150.567321777344,1.49191761016846
InChI%3D1S%2FC22H17ClF3N3O7%2Fc1-33-18%2830%2921-10-12-9-13%2823%293-8-16%2812%2917%2821%2927-28%2811-35-21%2919%2831%2929%2820%2832%2934-2%2914-4-6-15%287-5-14%2936-22%2824%2C25%2926%2Fh3-9H%2C10-11H2%2C1-2H3,,,,,,,,,,,,,,62.8204803466797,,37.1115188598633,,,,,,,9.0,,,,0.0,,,,,,
InChI%3D1S%2FC15H17N5O6S%2Fc1-9-16-13%2818-14%2817-9%2926-4%2920%282%2915%2822%2919-27%2823%2C24%2911-8-6-5-7-10%2811%2912%2821%2925-3%2Fh5-8H%2C1-4H3%2C%28H%2C19%2C22%29,-671.576721191406,1348.36877441406,185.208419799805,250.073699951172,-0.0607864670455456,0.0393482334911823,2019.94555664062,-45.3690071105957,29.3682193756104,-501.242614746094,101.846206665039,74.7372283935547,0.123610183596611,50.9474792480469,-33.8619270324707,37.1105194091797,0.136455953121185,1.4116313457489,644.520690917969,0.10874131321907,371.855133056641,1006.37786865234,10.0,0.863544046878815,0.0205186065286398,21.9194679260254,1.0,0.667527318000793,0.332472681999207,498.220306396484,-0.899794280529022,248.146606445312,1.80657637119293
InChI%3D1S%2FC11H14ClNO%2Fc1-9%282%2913%2811%2814%298-12%2910-6-4-3-5-7-10%2Fh3-7%2C9H%2C8H2%2C1-2H3,-227.499893188477,270.288787841797,108.920333862305,41.9635620117188,-0.0537291280925274,0.0254356861114502,497.788665771484,-26.2298736572266,12.4173765182495,-111.062538146973,34.0145797729492,38.6472511291504,0.27266526222229,32.7771034240723,-12.8050880432129,18.6628971099854,0.0696752816438675,8.91444683074951,454.172607421875,0.223621264100075,129.406402587891,131.951522827148,2.0,0.930324733257294,0.295368671417236,6.06200408935547,0.0,0.542978942394257,0.457021027803421,265.075378417969,-0.466009557247162,223.11181640625,0.553658068180084
InChI%3D1S%2FC9H9ClO3%2Fc1-6-4-7%2810%292-3-8%286%2913-5-9%2811%2912%2Fh2-4H%2C5H2%2C1H3%2C%28H%2C11%2C12%29,-257.078338623047,209.272918701172,81.8625259399414,-39.5030326843262,-0.100807920098305,0.0279010180383921,466.351257324219,-38.8473205566406,10.7519302368164,-99.0676574707031,102.553977966309,49.599250793457,0.276756376028061,26.4271373748779,-14.9701948165894,13.1328630447388,0.2661252617836,3.21573662757874,282.805816650391,0.235899418592453,66.6396408081055,80.6453628540039,2.0,0.7338747382164,1.29085695743561,4.14336156845093,1.0,0.448745250701904,0.551254749298096,172.928375244141,-0.667112529277802,212.431411743164,0.543058514595032
InChI%3D1S%2FC6H9N3O3%2Fc1-5-7-4-6%289%2811%2912%298%285%292-3-10%2Fh4%2C10H%2C2-3H2%2C1H3,-156.142807006836,330.075714111328,48.7029418945312,139.310104370117,-0.0675428509712219,0.0456434115767479,486.218505859375,-26.3033905029297,17.7750358581543,-60.8071060180664,70.6454086303711,44.078426361084,0.315897226333618,24.9343090057373,-10.2433986663818,18.1076908111572,0.18140597641468,10.6067485809326,318.787231445312,0.168025285005569,102.95484161377,128.542251586914,3.0,0.818594038486481,4.51623201370239,6.92217874526978,2.0,0.678862869739532,0.321137100458145,264.371368408203,-0.400949448347092,125.06127166748,0.847580969333649
InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,-120.226112365723,215.127532958984,63.0756912231445,118.700561523438,-0.0242365729063749,0.0415392965078354,335.353637695312,-10.1660985946655,17.4237747192383,-50.4291839599609,8.98299121856689,27.5898723602295,0.323671162128448,29.554723739624,-4.26419878005981,12.6852769851685,0.0214159768074751,2.90753531455994,410.469818115234,0.16748870909214,112.864974975586,90.2358474731445,1.0,0.978584051132202,2.13048624992371,7.3084511756897,1.0,0.641494512557983,0.358505457639694,269.076690673828,-0.286626070737839,150.376129150391,0.512876570224762
InChI%3D1S%2FC15H15F3N2O2%2Fc1-10%282%2914%2821%2C12-7-19-9-20-8-12%2911-3-5-13%286-4-11%2922-15%2816%2C17%2918%2Fh3-10%2C21H%2C1-2H3,-444.581604003906,523.657958984375,124.321830749512,42.4965133666992,-0.07578095048666,0.0338011644780636,968.239624023438,-39.432056427002,17.5881862640381,-231.334747314453,92.3169174194336,57.0202407836914,0.2040825933218,41.876895904541,-20.5181770324707,24.5631046295166,0.177415654063225,2.05165028572083,428.025665283203,0.28351229429245,146.4345703125,272.481567382812,3.0,0.822584331035614,0.0,9.15188217163086,1.0,0.54083514213562,0.45916485786438,281.419555664062,-0.854401767253876,238.923034667969,1.0063716173172
InChI%3D1S%2FC19H15ClF3NO7%2Fc1-3-29-17%2825%2910%282%2930-18%2826%2913-9-12%285-6-15%2813%2924%2827%2928%2931-16-7-4-11%288-14%2816%2920%2919%2821%2C22%2923%2Fh4-10H%2C3H2%2C1-2H3,-1205.07946777344,1299.81066894531,459.758178710938,36.9705238342285,-0.0665344670414925,0.0255507491528988,2504.89013671875,-65.0426025390625,24.9778385162354,-1178.05859375,88.7589569091797,90.0204391479492,0.122495017945766,54.006893157959,-63.5841865539551,29.3471050262451,0.0907948017120361,2.12799668312073,888.818603515625,0.162629261612892,495.899719238281,1270.66577148438,4.0,0.909205198287964,0.0,24.4177761077881,0.0,0.518909275531769,0.481090754270554,507.274047851562,-1.23272001743317,470.303527832031,1.3296240568161
InChI%3D1S%2FC15H21ClN2O2%2Fc1-4-12-7-6-8-13%285-2%2915%2812%2918%2814%2820%299-16%2910-17-11%283%2919%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3%2C%28H%2C17%2C19%29,-306.055969238281,656.406677246094,108.676460266113,212.803298950195,-0.0460695177316666,0.0342952199280262,962.462646484375,-26.9322681427002,20.0490055084229,-178.920516967773,65.7384262084961,46.981273651123,0.21163721382618,46.3866539001465,-15.7446193695068,27.635347366333,0.112450145184994,5.15324544906616,518.862182617188,0.139324873685837,233.081390380859,383.735748291016,4.0,0.887549877166748,0.0,11.7206611633301,1.0,0.682007431983948,0.317992568016052,398.701934814453,-0.523530066013336,185.898651123047,1.12282931804657
InChI%3D1S%2FC20H33NO%2Fc1-15%2812-21-13-16%282%2922-17%283%2914-21%2911-18-7-9-19%2810-8-18%2920%284%2C5%296%2Fh7-10%2C15-17H%2C11-14H2%2C1-6H3,-116.678695678711,742.416625976562,54.1404075622559,459.871795654297,-0.0137430876493454,0.0282619092613459,859.095275878906,-8.67700672149658,17.8437919616699,-73.6677169799805,14.0159702301025,26.5207996368408,0.273504912853241,59.1061706542969,-5.47842359542847,39.9718322753906,0.022199209779501,2.38346743583679,617.356506347656,0.0502289459109306,344.490783691406,468.741394042969,2.0,0.977800786495209,0.0,11.2660789489746,0.0,0.864184200763702,0.135815784335136,545.622131347656,-0.184801682829857,85.7503433227539,1.17587733268738
InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,-302.166961669922,564.97509765625,84.7068710327148,149.427139282227,-0.05902935937047,0.0326673164963722,867.14208984375,-29.1037559509277,16.1062488555908,-148.979995727539,78.2845611572266,45.2100028991699,0.154014647006989,35.9554824829102,-14.3492755889893,23.6245193481445,0.15877977013588,0.571549355983734,414.754089355469,0.0970291495323181,158.380218505859,278.554565429688,6.0,0.841220200061798,0.0366172306239605,7.94100284576416,4.0,0.65153694152832,0.34846305847168,321.232879638672,-0.612866699695587,171.805755615234,1.14590430259705
InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,-118.256294250488,427.229339599609,61.4073333740234,301.458099365234,-0.0188387855887413,0.0236366335302591,545.485656738281,-10.0263423919678,12.5798444747925,-62.9381408691406,11.6464242935181,22.6061859130859,0.313799649477005,40.6830673217773,-5.33620119094849,33.2229347229004,0.0218828022480011,2.46651744842529,520.571716308594,0.213161021471024,221.848785400391,227.379196166992,2.0,0.978117167949677,0.187882915139198,6.69522094726562,0.0,0.783209145069122,0.216790840029716,416.838104248047,-0.222195163369179,115.380012512207,0.802733600139618
InChI%3D1S%2FC22H28N2O2%2Fc1-7-17-8-10-18%2811-9-17%2920%2825%2923-24%2822%284%2C5%296%2921%2826%2919-13-15%282%2912-16%283%2914-19%2Fh8-14H%2C7H2%2C1-6H3%2C%28H%2C23%2C25%29,-702.568115234375,1163.98449707031,446.942962646484,269.373413085938,-0.0298186745494604,0.0352701842784882,1866.55249023438,-32.493034362793,38.4334754943848,-765.579650878906,115.716156005859,70.926513671875,0.159692153334618,61.1942024230957,-35.4072494506836,33.8457946777344,0.10619205981493,4.270432472229,973.971252441406,0.14474929869175,740.475769042969,1268.37927246094,4.0,0.89380794763565,0.0273130219429731,41.8804740905762,1.0,0.623601198196411,0.376398772001266,679.530395507812,-0.644742786884308,410.157012939453,1.06818199157715
InChI%3D1S%2FC16H16N2O4%2Fc1-11-5-3-6-12%289-11%2918-16%2820%2922-14-8-4-7-13%2810-14%2917-15%2819%2921-2%2Fh3-10H%2C1-2H3%2C%28H%2C17%2C19%29%28H%2C18%2C20%29,-523.239562988281,964.731262207031,185.937484741211,215.753845214844,-0.0530895479023457,0.0523088127374649,1487.97082519531,-38.6046333312988,38.0369148254395,-380.479248046875,177.234954833984,76.6415481567383,0.159031242132187,44.236686706543,-28.0717735290527,23.9633121490479,0.243735611438751,3.84061670303345,549.925720214844,0.141142174601555,342.8251953125,701.5146484375,5.0,0.756264388561249,0.719074428081512,27.6589488983154,2.0,0.648353636264801,0.351646393537521,471.457275390625,-0.719565212726593,255.703430175781,1.32670986652374
InChI%3D1S%2FC18H34O6%2Fc1-2-3-4-5-6-7-8-9-10-11-16%2821%2923-13-15%2820%2918-17%2822%2914%2819%2912-24-18%2Fh14-15%2C17-20%2C22H%2C2-13H2%2C1H3,-328.216094970703,1301.15344238281,76.3207473754883,367.549987792969,-0.0625343695282936,0.0433384142816067,1629.36950683594,-38.4919548034668,26.676212310791,-202.027755737305,159.961395263672,65.1681671142578,0.146346852183342,59.1629638671875,-23.693058013916,41.9590377807617,0.259874701499939,3.47177076339722,455.571350097656,0.0988014787435532,302.559814453125,800.902526855469,6.0,0.740125298500061,0.444325804710388,16.4200820922852,3.0,0.798562526702881,0.20143748819828,491.541381835938,-0.533222794532776,123.991371154785,2.1138653755188
InChI%3D1S%2FC11H20N3O3PS%2Fc1-6-14%287-2%2911-12-9%283%298-10%2813-11%2917-18%2819%2C15-4%2916-5%2Fh8H%2C6-7H2%2C1-5H3,-295.298461914062,637.368713378906,93.6108474731445,199.427230834961,-0.0592856518924236,0.0383993946015835,932.667175292969,-32.2363204956055,20.8795051574707,-160.567260742188,109.159637451172,53.1158256530762,0.206955119967461,36.96630859375,-17.5283603668213,30.8576908111572,0.200754940509796,4.09032964706421,434.586059570312,0.162674844264984,202.048538208008,346.566497802734,6.0,0.799245059490204,1.18688976764679,11.353141784668,1.0,0.68338280916214,0.31661719083786,371.586456298828,-0.543081879615784,172.159240722656,1.17218160629272
InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,-3800.16040039062,2378.13208007812,707.416076660156,-246.837173461914,-0.12549002468586,0.051282737404108,6178.29248046875,-134.579818725586,54.9973678588867,-4075.4228515625,351.952423095703,189.577178955078,0.0622641332447529,103.355033874512,-144.328018188477,54.0569686889648,0.328180849552155,1.48595154285431,720.48193359375,0.0515727698802948,442.699401855469,2550.39038085938,20.0,0.671819150447845,0.0311079621315002,58.981071472168,10.0,0.384917348623276,0.615082621574402,412.798583984375,-3.54348993301392,659.635803222656,2.21750807762146
InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,-353.066497802734,1169.61804199219,181.768432617188,474.798828125,-0.0309243574738503,0.0412810333073139,1522.68444824219,-27.3802013397217,36.5499267578125,-312.602508544922,102.316963195801,63.9301300048828,0.191387161612511,40.8734817504883,-24.2422313690186,35.2285194396973,0.115561105310917,3.33569931983948,783.075744628906,0.173730850219727,602.15185546875,1035.5712890625,4.0,0.884438872337341,4.46625232696533,32.3610382080078,0.0,0.768128931522369,0.231871068477631,680.095764160156,-0.398768216371536,205.296966552734,1.32101607322693
InChI%3D1S%2FC9H20N2O2%2Fc1-4-8-13-9%2812%2910-6-5-7-11%282%293%2Fh4-8H2%2C1-3H3%2C%28H%2C10%2C12%29,-259.407592773438,432.938537597656,101.875816345215,130.695159912109,-0.044056124985218,0.0313667505979538,692.346130371094,-22.9727039337158,16.355936050415,-135.265960693359,79.6684036254883,39.3286399841309,0.245303764939308,32.9798583984375,-11.978928565979,27.0801391601562,0.152784839272499,8.36220932006836,441.773406982422,0.20958337187767,170.025741577148,225.752243041992,4.0,0.847215175628662,1.06116938591003,8.52866840362549,1.0,0.625320971012115,0.374679058790207,326.068481445312,-0.497481375932693,195.373321533203,0.83027195930481
InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,-299.991546630859,502.468322753906,79.9253234863281,116.667869567871,-0.0748265385627747,0.0457745790481567,802.459838867188,-34.5983200073242,21.1652641296387,-138.710189819336,82.1891479492188,55.7635841369629,0.227257460355759,33.1451034545898,-15.9975833892822,19.1368980407715,0.177752241492271,4.29743099212646,380.191192626953,0.12090639770031,133.870254516602,232.331481933594,3.0,0.822247743606567,0.36375880241394,9.78640270233154,3.0,0.626160085201263,0.373839944601059,289.524108886719,-0.648798227310181,172.856231689453,1.08669912815094
InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,-120.589645385742,154.945236206055,64.0450592041016,47.6976547241211,-0.0460778474807739,0.0445313043892384,275.534881591797,-17.6265888214111,17.0349750518799,-46.1302833557129,7.42201280593872,34.661563873291,0.370110929012299,23.8875503540039,-6.74286365509033,12.8724489212036,0.0194019600749016,2.74696803092957,375.117309570312,0.180335879325867,82.2912826538086,59.2726516723633,1.0,0.980598032474518,3.8417911529541,6.51654815673828,1.0,0.56234347820282,0.43765652179718,215.118499755859,-0.315234631299973,167.420837402344,0.405043959617615
InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,-549.405944824219,246.438461303711,176.487411499023,-192.482894897461,-0.108648732304573,0.0446232184767723,795.844421386719,-54.9349746704102,22.5623912811279,-277.790649414062,86.2587203979492,77.4973678588867,0.170144110918045,38.2267570495605,-27.7762241363525,17.2892417907715,0.17059987783432,1.85583066940308,419.361297607422,0.193659320473671,79.1642074584961,124.604217529297,3.0,0.82940012216568,10.8311195373535,11.4079971313477,0.0,0.309656590223312,0.69034343957901,156.568572998047,-1.08659851551056,349.051452636719,0.487398535013199
InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,-830.523254394531,1115.06750488281,220.034103393555,105.000953674316,-0.0789917185902596,0.0441001355648041,1945.5908203125,-56.7121887207031,31.6617412567139,-596.275085449219,239.574127197266,88.3739318847656,0.138440653681755,54.0342750549316,-40.7165794372559,35.5637245178223,0.333691447973251,4.38420724868774,478.376953125,0.108842618763447,295.419647216797,800.56396484375,10.0,0.666308581829071,0.0,22.7315807342529,2.0,0.573125422000885,0.426874577999115,411.476013183594,-1.1567964553833,306.475067138672,1.55312466621399
InChI%3D1S%2FC14H20N3O5PS%2Fc1-5-19-14%2818%2911-9-17-12%2815-10%2811%294%298-13%2816-17%2922-23%2824%2C20-6-2%2921-7-3%2Fh8-9H%2C5-7H2%2C1-4H3,-279.910858154297,1255.72985839844,74.3482894897461,405.835571289062,-0.0407614447176456,0.035706777125597,1535.64074707031,-26.0327472686768,22.8045291900635,-178.768157958984,95.6630172729492,48.8372764587402,0.131339818239212,57.150203704834,-16.6261024475098,47.5517959594727,0.149786829948425,1.66074156761169,542.998046875,0.122472636401653,333.539672851562,801.985778808594,8.0,0.850213170051575,0.809617400169373,14.5643644332886,2.0,0.817723751068115,0.182276248931885,522.248291015625,-0.43827760219574,116.412750244141,1.96619141101837
InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,-160.05712890625,393.080078125,69.2719421386719,206.121566772461,-0.0495177023112774,0.0400404147803783,553.13720703125,-24.2280292510986,19.5909805297852,-78.3127746582031,90.944221496582,43.8190116882324,0.286701619625092,28.3591022491455,-11.8542947769165,20.8208980560303,0.185873508453369,8.05879306793213,398.3359375,0.268463432788849,170.123138427734,192.326278686523,2.0,0.814126491546631,2.21201705932617,9.58547878265381,1.0,0.71063756942749,0.28936243057251,347.700866699219,-0.327127754688263,141.579299926758,0.80338442325592
InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,-224.777740478516,569.962097167969,70.7146835327148,217.178466796875,-0.0499778240919113,0.0393617525696754,794.739868164062,-24.9901008605957,19.6818103790283,-112.39421081543,81.9524307250977,44.6719131469727,0.236302256584167,37.8394813537598,-12.495644569397,26.4425182342529,0.163897067308426,6.04319858551025,418.071350097656,0.179376974701881,179.30908203125,284.994598388672,6.0,0.836102962493896,1.04361534118652,9.84137344360352,2.0,0.717168152332306,0.282831847667694,358.601104736328,-0.449534118175507,141.422653198242,1.13987004756927
InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,,,,,,,,,,,,,,5.45599985122681,,6.74399995803833,,,,,,,3.0,,,,0.0,,,,,,
InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,-222.074325561523,499.584991455078,73.8811950683594,188.421890258789,-0.0507456436753273,0.0545838922262192,721.659301757812,-24.8646678924561,26.7453556060791,-108.813362121582,63.4405364990234,51.6100234985352,0.212946712970734,34.8618965148926,-12.1833457946777,17.7181053161621,0.129474118351936,4.50315141677856,426.545715332031,0.127654105424881,166.205337524414,244.789779663086,5.0,0.870525896549225,4.84875679016113,13.1048564910889,3.0,0.692272663116455,0.307727366685867,339.204071044922,-0.453225612640381,150.782180786133,1.01958978176117
InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,-310.490417480469,841.437744140625,121.565933227539,309.542724609375,-0.0526826791465282,0.0389571078121662,1151.92810058594,-35.3803749084473,26.1626205444336,-208.517608642578,118.016563415527,61.5429954528809,0.206955119967461,36.96630859375,-23.7605762481689,30.8576908111572,0.175731018185616,5.92331647872925,553.558471679688,0.162674844264984,329.447082519531,565.088562011719,6.0,0.824268996715546,1.18688976764679,17.5701637268066,1.0,0.730460286140442,0.26953974366188,490.558868408203,-0.462331682443619,181.016159057617,1.25293183326721
InChI%3D1S%2FC8H11NO2%2Fc1-10-6-3-4-7%289%298%285-6%2911-2%2Fh3-5H%2C9H2%2C1-2H3,-81.6966857910156,304.390777587891,27.8070888519287,209.09391784668,-0.0485332533717155,0.0509858876466751,386.087463378906,-17.5937252044678,18.4828262329102,-29.6157569885254,50.7307891845703,36.0765495300293,0.327276051044464,24.1187229156494,-6.37787771224976,15.1972770690918,0.139943659305573,6.18877935409546,311.777862548828,0.116597458720207,103.605445861816,110.344291687012,1.0,0.860056340694427,2.80893898010254,6.70018434524536,1.0,0.788398504257202,0.211601495742798,285.801300048828,-0.225364789366722,76.7073745727539,0.839678645133972
InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,-118.404502868652,265.934326171875,33.0284729003906,125.684829711914,-0.120624482631683,0.0855411812663078,384.338836669922,-39.4959678649902,28.0086727142334,-38.7690811157227,195.067825317383,67.504638671875,0.334810435771942,13.0203437805176,-12.9321298599243,8.74565601348877,0.595755875110626,15.5134792327881,132.361282348633,0.179192587733269,74.1813430786133,87.0746459960938,3.0,0.404244095087051,4.28916358947754,9.17085456848145,3.0,0.691926777362823,0.308073222637177,226.55696105957,-0.361618757247925,100.872138977051,0.812189042568207
InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,-145.448501586914,136.729309082031,100.803413391113,-13.6646194458008,-0.0405026003718376,0.0304615795612335,282.177795410156,-17.9113082885742,13.4709072113037,-64.3211288452148,0.0,31.3822154998779,0.204338550567627,29.3011379241943,-7.92084932327271,10.2588634490967,0.0,14.5371370315552,442.226165771484,0.114716917276382,94.7605590820312,60.4652786254883,0.0,1.0,0.58444619178772,5.95718765258789,0.0,0.484550178050995,0.515449821949005,214.280776977539,-0.328900694847107,227.945388793945,0.3091841340065
InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,-84.6670303344727,154.117736816406,44.3943557739258,102.915336608887,-0.0218659825623035,0.0305160600692034,238.784774780273,-7.73711395263672,10.7978792190552,-29.9587955474854,7.39256000518799,18.5349941253662,0.419594079256058,23.4679298400879,-2.73772001266479,18.3120708465576,0.0208922326564789,3.0277259349823,346.449951171875,0.146410778164864,80.810173034668,54.5334129333496,2.0,0.979107797145844,0.497277528047562,3.82074904441833,0.0,0.645425319671631,0.354574650526047,228.378921508789,-0.239278852939606,125.463592529297,0.435554623603821
InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,-1322.51867675781,1280.26831054688,531.714416503906,-16.6054363250732,-0.0651929527521133,0.031427588313818,2602.78686523438,-66.6896209716797,32.1490898132324,-1352.88049316406,135.461669921875,98.8387145996094,0.121905036270618,66.5182418823242,-68.2206573486328,34.9157600402832,0.132421597838402,1.72197163105011,887.495910644531,0.137503206729889,514.727783203125,1309.66015625,3.0,0.867578387260437,0.618373572826385,32.8871536254883,0.0,0.491883605718613,0.508116364479065,503.176055908203,-1.29283833503723,519.781494140625,1.25153601169586
InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,-241.973709106445,1158.58813476562,88.1002883911133,467.347717285156,-0.0341440364718437,0.0260527487844229,1400.56188964844,-24.3820686340332,18.6041259765625,-172.792114257812,88.9371490478516,42.9861946105957,0.160772353410721,69.9333038330078,-17.4111022949219,51.6626930236816,0.124545335769653,0.0274716839194298,625.157409667969,0.13330814242363,421.830749511719,827.341491699219,4.0,0.875454664230347,0.448582649230957,13.2851047515869,0.0,0.827230989933014,0.172769024968147,590.721130371094,-0.338853895664215,123.373420715332,1.62245762348175
InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,-194.059051513672,317.422515869141,61.9889602661133,97.490379333496,-0.0962453559041023,0.0474328361451626,511.481567382812,-38.9031715393066,19.1727447509766,-78.4402770996094,147.697219848633,58.0759162902832,0.274479508399963,24.9851379394531,-15.7249841690063,12.7768630981445,0.365398794412613,13.7967672348022,256.511077880859,0.198022246360779,101.395378112793,128.304809570312,5.0,0.634601235389709,1.40742230415344,7.74978256225586,2.0,0.620594263076782,0.37940576672554,250.849334716797,-0.48009666800499,153.358963012695,0.78529441356659
InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,-309.383880615234,244.815353393555,116.878768920898,-53.3097763061523,-0.092120110988617,0.0496852286159992,554.19921875,-42.1508560180664,22.7341766357422,-141.562957763672,133.63981628418,64.8850326538086,0.270457625389099,27.9979648590088,-19.2867183685303,8.58403491973877,0.29206794500351,7.04762840270996,323.924285888672,0.243359208106995,92.4861297607422,112.018714904785,3.0,0.70793205499649,5.40324306488037,10.4023427963257,1.0,0.441746115684509,0.558253884315491,202.127151489258,-0.67615419626236,255.436935424805,0.535040557384491
InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,-286.147399902344,314.880249023438,104.00025177002,22.3436126708984,-0.0665799155831337,0.027229780331254,601.027648925781,-31.1180763244629,12.7266368865967,-133.739395141602,29.3528003692627,43.8447113037109,0.242245644330978,34.8903427124023,-14.5439462661743,22.093656539917,0.0628029480576515,3.51153016090393,438.026550292969,0.231343492865562,114.44319152832,147.168518066406,2.0,0.937197029590607,0.254886478185654,5.948166847229,0.0,0.523903071880341,0.476096928119659,244.861480712891,-0.612238049507141,222.517868041992,0.673714518547058
InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,-474.219024658203,409.305847167969,237.224716186523,-48.844310760498,-0.0484678819775581,0.0239932052791119,883.52490234375,-32.2221069335938,15.9510087966919,-315.267242431641,13.1769847869873,48.1731147766113,0.145919770002365,40.7893104553223,-21.4216938018799,28.9706916809082,0.0198205709457397,0.614569962024689,651.636596679688,0.280433714389801,204.752365112305,272.112091064453,4.0,0.98017942905426,3.69527077674866,10.6044473648071,0.0,0.463264644145966,0.536735355854034,307.984619140625,-0.713311314582825,356.828948974609,0.615670144557953
InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,-104.502174377441,136.99348449707,65.6380386352539,52.3995742797852,-0.024473050609231,0.0351202450692654,241.495651245117,-9.53142642974854,13.6781482696533,-40.700065612793,0.0,23.2095756530762,0.0995416045188904,27.7879295349121,-3.71216869354248,10.9320697784424,0.0,1.34609317779541,389.466217041016,0.100572310388088,86.0458984375,53.3543357849121,0.0,1.0,1.41056478023529,5.32717657089233,0.0,0.567270994186401,0.432728976011276,220.932891845703,-0.268321514129639,168.533325195312,0.351746767759323
InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,-450.924041748047,213.338302612305,234.930206298828,-210.410919189453,-0.0856339484453201,0.0265708584338427,664.262329101562,-50.377140045166,15.6312294006348,-265.271697998047,75.2333526611328,66.0083694458008,0.19281043112278,38.3447570800781,-29.636100769043,14.7152423858643,0.127885967493057,5.97972297668457,513.051330566406,0.184768676757812,111.148681640625,125.503662109375,2.0,0.872114062309265,2.40855479240417,9.19561290740967,0.0,0.32116574048996,0.67883425951004,188.936889648438,-0.766506493091583,399.347808837891,0.362644672393799
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,-98.466941833496,207.999649047852,32.6020278930664,113.849029541016,-0.0819663405418396,0.09063059091568,306.466583251953,-26.1098384857178,28.8697776794434,-31.3659954071045,85.9421920776367,54.9796142578125,0.288775503635406,11.9207582473755,-8.31711673736572,7.21924209594727,0.269797414541245,16.4829616546631,232.601226806641,0.196890890598297,68.8678894042969,66.2569198608398,4.0,0.730202555656433,8.46734428405762,9.1962776184082,4.0,0.678702533245087,0.321297466754913,216.196228027344,-0.309116214513779,102.347198486328,0.652971088886261
InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,-198.565155029297,98.7788467407227,101.876510620117,-131.077117919922,-0.09565931558609,0.0426672697067261,297.343994140625,-37.3630523681641,16.6651782989502,-77.5564880371094,69.0100173950195,54.0282325744629,0.46854367852211,19.9023780822754,-14.593433380127,4.53962087631226,0.17668391764164,13.4903717041016,321.574554443359,0.286295801401138,50.6798095703125,38.5814933776855,0.0,0.823316097259521,11.5142116546631,6.50916147232056,1.0,0.332203924655914,0.667796075344086,129.75373840332,-0.508379399776459,260.830841064453,0.252900004386902
InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,-389.932586669922,901.396240234375,238.888473510742,352.289093017578,-0.0225340723991394,0.028291204944253,1291.32885742188,-20.0429172515869,25.163595199585,-346.825286865234,44.2910652160645,45.2065124511719,0.179410561919212,50.4982376098633,-17.8271617889404,33.6617622375488,0.0497960485517979,0.0,845.158386230469,0.198905199766159,552.231811523438,801.746337890625,4.0,0.950203955173492,3.25275611877441,22.3817443847656,0.0,0.69803774356842,0.30196225643158,620.869262695312,-0.43839767575264,268.580169677734,1.01343166828156
InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,-407.952056884766,860.101257324219,251.657531738281,315.364929199219,-0.0287180915474892,0.0362401753664017,1268.05334472656,-25.3994750976562,32.052318572998,-360.809753417969,9.33277988433838,57.451789855957,0.239826425909996,50.4314460754395,-22.4643516540527,28.3665542602539,0.0105521725490689,1.05864751338959,875.108825683594,0.0527256280183792,530.579406738281,760.709289550781,1.0,0.989447832107544,0.358160376548767,28.3484020233154,0.0,0.678284764289856,0.321715235710144,599.903259277344,-0.461253821849823,284.538330078125,0.972479462623596
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,-156.392044067383,100.338119506836,94.909065246582,-86.181510925293,-0.0620265901088715,0.0192850716412067,256.730163574219,-24.4829006195068,7.61213064193726,-61.7304763793945,0.0,32.0950317382812,0.194819450378418,21.7287578582764,-9.66379737854004,9.0712423324585,0.0,8.66079711914062,394.716217041016,0.202244848012924,60.8918228149414,39.6050796508789,0.0,1.0,0.604231178760529,3.00463151931763,0.0,0.390831053256989,0.609168946743011,154.267349243164,-0.396213889122009,240.448867797852,0.254203170537949
InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,-557.063720703125,489.234039306641,293.725769042969,-48.1515998840332,-0.0659401565790176,0.0376331619918346,1046.29772949219,-48.9774551391602,27.9522609710693,-413.762481689453,83.9859466552734,76.9297180175781,0.200257673859596,34.9871368408203,-36.378303527832,16.4908638000488,0.113073386251926,2.00749516487122,658.770141601562,0.250377357006073,257.960876464844,363.381561279297,4.0,0.886926591396332,1.13386034965515,20.7617111206055,0.0,0.467585861682892,0.532414138317108,347.30224609375,-0.749995470046997,395.453857421875,0.658673882484436
InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,-216.707122802734,439.630310058594,75.9291229248047,162.876815795898,-0.0573295541107655,0.0376464538276196,656.33740234375,-27.4922161102295,18.053243637085,-103.921249389648,88.4561996459961,45.5454597473145,0.230232909321785,27.4759292602539,-13.1838102340698,16.6800708770752,0.184457823634148,2.07849669456482,391.0908203125,0.214623674750328,154.036209106445,210.823394775391,4.0,0.815542161464691,0.283484250307083,8.65737915039062,0.0,0.669823586940765,0.330176383256912,321.2119140625,-0.451899617910385,158.335098266602,0.916761636734009
InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,-571.157470703125,880.2412109375,258.157806396484,172.483489990234,-0.0454215109348297,0.0228746496140957,1451.39868164062,-36.7891426086426,18.5273170471191,-462.608856201172,101.316101074219,55.3164596557617,0.166620895266533,54.4178237915039,-29.7973556518555,34.1001739501953,0.12508936226368,0.170826256275177,708.633666992188,0.148996785283089,397.860778808594,712.951171875,5.0,0.874910652637482,0.477946281433105,15.0061950683594,0.0,0.606477916240692,0.39352211356163,491.216613769531,-0.705176413059235,318.733123779297,1.08678495883942
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,-326.345733642578,821.036926269531,136.120544433594,298.265411376953,-0.038994736969471,0.030120175331831,1147.38269042969,-26.97633934021,20.8369674682617,-225.764144897461,77.385383605957,47.813304901123,0.18797579407692,46.0374450683594,-18.6620788574219,29.7985534667969,0.11186183989048,3.16917562484741,614.408935546875,0.177267998456955,342.458892822266,567.988708496094,4.0,0.888138175010681,0.735878825187683,14.4148969650269,0.0,0.715573728084564,0.284426242113113,495.029876708984,-0.47173810005188,196.764465332031,1.1868222951889
InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,-44.0935516357422,127.876319885254,32.2387008666992,172.754638671875,-0.0155078442767262,0.0305081643164158,171.969863891602,-5.49893808364868,10.8179121017456,-15.6351652145386,0.0,16.3168506622314,0.127306953072548,23.841516494751,-1.94987261295319,13.118483543396,0.0,1.74958717823029,354.590759277344,0.127917096018791,93.4958953857422,45.3437576293945,0.0,1.0,1.72617089748383,3.83593153953552,0.0,0.743597209453583,0.256402790546417,263.672698974609,-0.124350547790527,90.9180526733398,0.360630720853806
InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,-508.991394042969,1015.86596679688,220.02180480957,269.875549316406,-0.043093603104353,0.032506886869669,1524.85729980469,-34.9868698120117,26.391716003418,-413.240325927734,76.3054504394531,61.3785858154297,0.171221300959587,51.893482208252,-28.4051647186279,33.0725173950195,0.0939860269427299,1.40434217453003,735.575317382812,0.128920406103134,439.128570556641,824.762023925781,5.0,0.90601396560669,0.291914850473404,21.4269275665283,0.0,0.666203916072845,0.333796083927155,540.878173828125,-0.626928746700287,271.002624511719,1.25125014781952
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,-308.920257568359,65.988883972168,119.89640045166,-247.17268371582,-0.12006713449955,0.0293107107281685,374.909149169922,-45.800163269043,11.1807069778442,-117.839065551758,57.0122413635254,56.9808692932129,0.362385421991348,22.9287929534912,-17.4706840515137,3.19320702552795,0.149460092186928,10.0623168945312,324.4423828125,0.221260190010071,25.611234664917,25.1717643737793,0.0,0.850539922714233,6.47083139419556,4.26493215560913,1.0,0.176012992858887,0.823987007141113,67.1409759521484,-0.809848010540009,314.313659667969,0.172992751002312
InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,-424.563018798828,806.631530761719,197.968826293945,235.128463745117,-0.0359577760100365,0.0292724315077066,1231.19458007812,-27.2447910308838,22.1793823242188,-321.686492919922,32.4495506286621,49.4241714477539,0.164218008518219,57.6602401733398,-20.6430625915527,32.0377616882324,0.0428270362317562,1.590092420578,725.238891601562,0.201191753149033,376.122955322266,611.175415039062,3.0,0.957172989845276,1.66405594348907,16.805061340332,0.0,0.655161738395691,0.344838291406631,496.408447265625,-0.560339868068695,261.279998779297,1.06459522247314
InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,-218.874206542969,576.339111328125,92.1164245605469,260.053558349609,-0.0260550379753113,0.0300745666027069,795.213256835938,-15.0731754302979,17.3985252380371,-126.621551513672,31.5481510162354,32.4717025756836,0.242067709565163,46.626651763916,-8.72002696990967,27.8113460540771,0.0545331835746765,0.372265934944153,546.964782714844,0.168674886226654,242.560775756836,333.419616699219,2.0,0.945466816425323,0.0954827591776848,10.0652713775635,0.0,0.724760353565216,0.275239616632462,419.283233642578,-0.378339350223541,159.229675292969,0.99624240398407
InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,-427.893005371094,935.901428222656,141.714569091797,250.343383789062,-0.057621244341135,0.0396270528435707,1363.79443359375,-38.7254753112793,26.6321277618408,-287.573791503906,85.8995666503906,65.3576049804688,0.186276659369469,58.1174468994141,-26.0262050628662,33.1565551757812,0.127813547849655,4.50920534133911,586.169799804688,0.111945398151875,309.962677001953,628.99072265625,3.0,0.872186481952667,0.211231902241707,17.8986377716064,0.0,0.686248183250427,0.313751816749573,461.206390380859,-0.636679828166962,210.862991333008,1.3925666809082
InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,-250.874526977539,538.846496582031,95.0674667358398,199.480773925781,-0.0455191656947136,0.0292291659861803,789.721008300781,-24.9011173248291,15.9897232055664,-137.240127563477,38.7882118225098,40.8908386230469,0.264784634113312,45.9534454345703,-13.6220779418945,29.3245544433594,0.0709047392010689,2.51861572265625,508.258636474609,0.158021047711372,204.192794799805,294.774291992188,3.0,0.929095268249512,0.0,8.74712753295898,0.0,0.682325124740601,0.317674875259399,373.263824462891,-0.458597868680954,173.78303527832,0.985009789466858
InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,-408.777587890625,282.776397705078,131.390823364258,-85.9014739990234,-0.0849924013018608,0.024894542992115,691.553955078125,-40.0711822509766,11.7369756698608,-192.725463867188,77.3136215209961,51.8081550598145,0.195450514554977,29.0055503845215,-18.8922710418701,25.2584495544434,0.163984954357147,4.18578910827637,394.154174804688,0.310289740562439,90.8910446166992,133.319961547852,4.0,0.836015045642853,1.01420485973358,5.53360557556152,0.0,0.408899962902069,0.591100037097931,192.783157348633,-0.867031872272491,278.684631347656,0.599778831005096
InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,-1337.30395507812,695.561706542969,642.156494140625,-311.897338867188,-0.0643406510353088,0.0192746259272099,2032.86560058594,-63.5689659118652,19.0434513092041,-1321.26477050781,152.927505493164,82.612419128418,0.149161353707314,59.1452751159668,-62.8065376281738,27.170726776123,0.154783949255943,1.97954297065735,835.078796386719,0.129923895001411,333.999969482422,687.219360351562,3.0,0.845216035842896,0.539342939853668,18.8150501251221,0.0,0.342158228158951,0.657841801643372,338.054473876953,-1.35353791713715,649.951843261719,0.704005300998688
InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,-536.397277832031,610.040405273438,188.451934814453,40.7674674987793,-0.0730293318629265,0.0365500040352345,1146.43774414062,-46.3478469848633,23.1963520050049,-340.422943115234,129.788131713867,69.5441970825195,0.185599327087402,41.6143074035645,-29.4145221710205,22.2476902008057,0.204504430294037,4.96323299407959,504.85888671875,0.163991138339043,214.324890136719,387.160308837891,6.0,0.795495569705963,1.23259472846985,14.7214946746826,1.0,0.532118201255798,0.467881768941879,337.707244873047,-0.845189988613129,296.939758300781,0.9612278342247
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,-274.767333984375,982.728088378906,147.768020629883,462.981536865234,-0.0174515694379807,0.0300558898597956,1257.49548339844,-14.3514375686646,24.7166996002197,-225.957092285156,38.6055908203125,39.0681381225586,0.201694160699844,46.2586517333984,-11.8020181655884,37.6853485107422,0.0469449982047081,1.55088555812836,783.752380371094,0.195726349949837,528.504577636719,808.154296875,4.0,0.953055024147034,1.32262086868286,20.3259754180908,0.0,0.781496345996857,0.218503639101982,642.669738769531,-0.334121316671371,179.688201904297,1.19501256942749
InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,-146.065277099609,255.851806640625,89.3479995727539,135.440856933594,-0.0222394242882729,0.0263238102197647,401.917083740234,-11.0270843505859,13.0522661209106,-72.4242706298828,8.34430694580078,24.0793495178223,0.420945674180984,37.8338966369629,-5.467613697052,24.6541042327881,0.0168287996202707,3.51250004768372,487.490661621094,0.125902980566025,156.504302978516,126.86026763916,1.0,0.983171224594116,0.110972538590431,6.4717698097229,0.0,0.636578559875488,0.363421440124512,315.637908935547,-0.294584482908249,180.197052001953,0.51600193977356
InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,,,,,,,,,,,,,,35.3923072814941,,19.7276916503906,,,,,,,3.0,,,,1.0,,,,,,
InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,-406.145172119141,964.374633789062,126.578979492188,266.201354980469,-0.0564371533691883,0.0360098890960217,1370.51977539062,-36.8848419189453,23.5344791412354,-265.438629150391,154.408538818359,60.419319152832,0.157860830426216,55.7060317993164,-24.1063079833984,35.2959671020508,0.236259073019028,3.35828590393066,499.1474609375,0.129117384552956,300.556457519531,630.272827148438,6.0,0.763740956783295,0.389814496040344,15.3811006546021,1.0,0.703656077384949,0.296343892812729,459.878662109375,-0.621438980102539,193.677322387695,1.47558069229126
InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,-12.1748828887939,305.568634033203,6.74927568435669,387.532989501953,-0.00506427185609937,0.0325787626206875,317.743499755859,-2.12545323371887,13.6731672286987,-5.10974597930908,6.33227252960205,15.798620223999,0.364110440015793,36.6558609008789,-0.892043590545654,25.8241405487061,0.0150877712294459,1.14746129512787,413.363433837891,0.0588592812418938,169.395202636719,128.245834350586,2.0,0.98491221666336,1.16146242618561,5.73856925964355,0.0,0.96168327331543,0.0383167006075382,403.614349365234,-0.0290088336914778,16.0813541412354,0.728071868419647
InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,-657.178527832031,507.097564697266,298.295166015625,-93.7085113525391,-0.0494612269103527,0.026108069345355,1164.27612304688,-35.956241607666,18.9794750213623,-477.741302490234,59.5814247131348,54.9357147216797,0.231605246663094,49.0946884155273,-26.1386833190918,22.9453125,0.0819599106907845,3.47601532936096,667.376770019531,0.189310237765312,230.173004150391,368.638702392578,3.0,0.918040096759796,0.0,13.7972841262817,1.0,0.435547530651093,0.564452469348907,316.624816894531,-0.904011487960815,410.333343505859,0.697560846805573
InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,-184.640441894531,566.95751953125,51.7628707885742,233.494506835938,-0.060984380543232,0.0412772856652737,751.597961425781,-27.9934978485107,18.9474029541016,-84.755012512207,113.238792419434,46.9408988952637,0.192818626761436,29.4303092956543,-12.849781036377,31.2716903686523,0.246692895889282,3.67365002632141,345.788543701172,0.279719978570938,158.943237304688,260.2490234375,6.0,0.753307104110718,0.184911638498306,8.6973762512207,0.0,0.754336178302765,0.245663836598396,346.260925292969,-0.402242809534073,112.766418457031,1.23512804508209
InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,-243.905868530273,1013.00158691406,85.3718872070312,405.858856201172,-0.0441297851502895,0.0485881380736828,1256.90747070312,-29.2704753875732,32.2276191711426,-161.778274536133,139.624053955078,61.4980926513672,0.166773527860641,51.9745826721191,-19.4145679473877,36.7634162902832,0.210504934191704,2.95895147323608,523.657531738281,0.136126726865768,354.570587158203,671.905334472656,5.0,0.789495050907135,5.2271032333374,21.3759860992432,3.0,0.805947601795197,0.194052368402481,534.570251464844,-0.367725968360901,128.711364746094,1.52725720405579
InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,-409.508911132812,864.154418945312,216.79167175293,293.113067626953,-0.0426463969051838,0.0301859322935343,1273.66333007812,-35.0186386108398,24.7868614196777,-336.263946533203,57.9616470336914,59.8055000305176,0.198096320033073,51.8490333557129,-28.7551879882812,30.0689678192139,0.0705868452787399,1.00983893871307,763.177856445312,0.171487107872963,457.478393554688,709.59130859375,3.0,0.929413139820099,0.0647164583206177,20.3534698486328,0.0,0.678479433059692,0.321520537137985,557.126281738281,-0.498708099126816,264.013214111328,1.05238437652588
InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,-985.432373046875,1340.99975585938,442.022766113281,156.129730224609,-0.0470494851469994,0.0362950079143047,2326.43212890625,-48.0627899169922,37.0766944885254,-1006.65563964844,86.7972564697266,85.1394882202148,0.145881503820419,52.7548599243164,-49.0979194641113,33.4991416931152,0.084967315196991,1.16742563247681,934.73974609375,0.183580607175827,601.515075683594,1369.880859375,3.0,0.915032684803009,3.06565546989441,37.8752136230469,0.0,0.576419055461884,0.423580974340439,588.833374023438,-0.964656591415405,432.70361328125,1.31272757053375
InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,-1101.357421875,1346.72619628906,367.905731201172,90.6379928588867,-0.0761319473385811,0.0386202223598957,2448.08374023438,-68.8468704223633,34.9246482849121,-995.968383789062,194.709701538086,103.771514892578,0.123649261891842,50.6938934326172,-62.2588996887207,32.7041053771973,0.215313032269478,3.33123540878296,709.600158691406,0.108797632157803,449.870544433594,1217.85778808594,9.0,0.784686982631683,1.65602481365204,31.5827026367188,2.0,0.550114452838898,0.449885547161102,497.473907470703,-1.21789836883545,406.835906982422,1.48923099040985
InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,-709.183471679688,1530.3857421875,184.693298339844,280.036193847656,-0.0571804009377956,0.0441533848643303,2239.56909179688,-43.669246673584,33.7203826904297,-541.610534667969,117.180046081543,77.3896255493164,0.120164826512337,50.521068572998,-33.350643157959,36.6569328308105,0.153435260057449,1.39281833171844,646.530029296875,0.100263960659504,398.559753417969,1168.77099609375,11.0,0.846564769744873,0.340541988611221,25.7525959014893,4.0,0.683339357376099,0.316660672426224,521.873107910156,-0.928602993488312,241.836944580078,2.00388312339783
InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,-155.575561523438,315.092529296875,70.7462844848633,156.79443359375,-0.0328945331275463,0.0461092814803123,470.668090820312,-15.2181625366211,21.3317680358887,-71.9747009277344,27.1256885528564,36.5499305725098,0.323155164718628,32.655101776123,-7.04045486450195,15.3048982620239,0.0586330220103264,7.06213712692261,435.509338378906,0.125547036528587,143.284881591797,145.772842407227,2.0,0.941366970539093,1.44422590732574,9.86882305145264,2.0,0.669458031654358,0.330541968345642,309.714721679688,-0.336281418800354,152.920288085938,0.681082308292389
InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,-407.929931640625,549.415161132812,134.732040405273,83.1035232543945,-0.0562912039458752,0.0299849081784487,957.345092773438,-31.6531867980957,16.8608570098877,-229.383666992188,31.4976234436035,48.5140419006348,0.178589627146721,49.0152740478516,-17.7989482879639,26.2247257232666,0.0560145564377308,0.0,530.813781738281,0.244504541158676,181.462097167969,308.942413330078,2.0,0.94398546218872,0.0,9.48105239868164,0.0,0.573894560337067,0.426105439662933,322.707458496094,-0.72545200586319,239.603958129883,0.977065563201904
InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,-721.523864746094,671.181274414062,337.88037109375,-29.1918830871582,-0.0606393367052078,0.0243930816650391,1392.705078125,-48.971134185791,19.6993732452393,-582.6884765625,19.052360534668,68.6705093383789,0.199034810066223,41.8937225341797,-39.5481262207031,21.142276763916,0.0235919076949358,2.13127541542053,788.527954101562,0.241636574268341,314.305572509766,542.032775878906,0.0,0.976408064365387,0.0,15.9088249206543,0.0,0.481926321983337,0.518073678016663,389.194213867188,-0.89343911409378,418.386077880859,0.831101596355438
InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,-460.286071777344,185.264862060547,136.674835205078,-186.522521972656,-0.121835857629776,0.0430542938411236,645.550903320312,-53.3421783447266,18.8500328063965,-201.522445678711,147.266815185547,72.1922073364258,0.223618224263191,25.0331726074219,-23.3542728424072,9.82682800292969,0.336363822221756,8.56548881530762,290.553192138672,0.193657428026199,55.0115394592285,81.1126708984375,3.0,0.663636207580566,3.94040131568909,8.25292110443115,1.0,0.286987215280533,0.713012754917145,125.648750305176,-1.05131340026855,312.171264648438,0.423153042793274
InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,-357.144012451172,384.482452392578,63.1828727722168,13.3523826599121,-0.160705074667931,0.0791161209344864,741.62646484375,-58.2103462219238,28.6573219299316,-129.364166259766,273.685302734375,86.8676681518555,0.191934525966644,20.7063446044922,-21.0848636627197,11.6196556091309,0.75558078289032,4.84294462203979,88.5331573486328,0.155998602509499,68.0193481445312,139.266647338867,6.0,0.24441921710968,1.40310049057007,10.3802118301392,4.0,0.51843136548996,0.481568604707718,187.785430908203,-0.985990643501282,174.433044433594,1.06146562099457
InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,-162.669876098633,211.185165405273,50.0839729309082,44.0273666381836,-0.0806389823555946,0.0605681352317333,373.855041503906,-27.358512878418,20.5490455627441,-55.1892623901367,115.653930664062,47.9075584411621,0.297334164381027,19.6915512084961,-9.2819652557373,7.95044898986816,0.340888977050781,8.15443325042725,223.617614746094,0.265142470598221,65.0212097167969,71.6491165161133,3.0,0.659111022949219,2.48483514785767,6.97170639038086,2.0,0.564885139465332,0.435114860534668,191.649459838867,-0.479468107223511,147.622085571289,0.622466444969177
InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,-477.117797851562,482.51611328125,192.296875,3.49846601486206,-0.0643421187996864,0.0278833210468292,959.633911132812,-40.0148735046387,17.3408584594727,-296.723358154297,15.409839630127,57.3557319641113,0.175284057855606,43.4876861572266,-24.8855686187744,25.5923118591309,0.0247783288359642,0.0,606.498107910156,0.270110368728638,194.472610473633,300.080596923828,1.0,0.975221693515778,4.16235733032227,10.7844181060791,0.0,0.502812683582306,0.497187316417694,312.703216552734,-0.7671839594841,309.204742431641,0.77586418390274
InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,-532.387634277344,302.810729980469,132.756225585938,-125.44312286377,-0.126942425966263,0.0478072986006737,835.198303222656,-57.9315414428711,21.8173751831055,-242.960815429688,149.003601074219,79.7489166259766,0.180160999298096,25.176965713501,-26.4376831054688,11.0430345535278,0.326503962278366,4.54074096679688,307.357147216797,0.156022682785988,75.5089111328125,138.190933227539,4.0,0.673496007919312,0.471043467521667,9.95659351348877,2.0,0.36256143450737,0.637438535690308,165.45881652832,-1.16659379005432,290.901947021484,0.663533627986908
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,-84.9788589477539,120.566909790039,50.3584251403809,60.426929473877,-0.0497585795819759,0.0472857728600502,205.545776367188,-17.3661231994629,16.5030937194824,-29.6582698822021,19.5269622802734,33.8692169189453,0.51353257894516,17.8407573699951,-6.06090927124023,6.31924200057983,0.0559499599039555,10.0277309417725,329.480651855469,0.210716232657433,71.447883605957,42.0787696838379,1.0,0.944050014019012,6.49809551239014,5.75970554351807,1.0,0.586569666862488,0.413430362939835,204.717269897461,-0.243487119674683,144.290344238281,0.345456391572952
InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,-44.583309173584,0.677779376506805,105.724075317383,-317.802673339844,-0.0340211540460587,0.00103441555984318,45.2610893249512,-11.145827293396,0.338889688253403,-14.6061449050903,0.0,11.4847173690796,0.25,24.9200000762939,-3.65153622627258,14.3599996566772,0.0,20.1342144012451,327.614654541016,0.5,1.60727405548096,0.222050443291664,0.0,1.0,0.849113583564758,0.111025221645832,0.0,0.0149748791009188,0.985025107860565,4.90598964691162,-0.136084616184235,322.708648681641,0.00206883111968637
InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,-214.494110107422,410.603271484375,78.6122665405273,150.162521362305,-0.0505889877676964,0.0314394719898701,625.097351074219,-24.2140426635742,15.0482692718506,-102.666007995605,68.5417785644531,39.2623138427734,0.267842322587967,32.8611030578613,-11.5898723602295,20.094898223877,0.14320033788681,3.82917809486389,410.100799560547,0.225141242146492,150.486434936523,196.532196044922,3.0,0.85679966211319,0.594752609729767,7.20274209976196,0.0,0.656862914562225,0.343137115240097,314.402557373047,-0.448130011558533,164.240020751953,0.857849478721619
InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,-1265.70202636719,1546.79516601562,294.770233154297,80.8872756958008,-0.0832909047603607,0.0529121905565262,2812.4970703125,-67.4092788696289,42.8230743408203,-1024.3623046875,287.723175048828,110.232353210449,0.107488229870796,62.6722373962402,-54.5559120178223,29.337760925293,0.355510741472244,2.17953372001648,521.600280761719,0.0630701333284378,360.234222412109,1251.85754394531,9.0,0.644489228725433,2.07751321792603,34.6577186584473,6.0,0.549972176551819,0.450027853250504,445.105377197266,-1.56390130519867,364.218078613281,1.91121995449066
InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,,,,,,,,,,,,,,14.2235507965088,,18.0064487457275,,,,,,,3.0,,,,1.0,,,,,,
InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,-75.5567779541016,320.402191162109,42.0119705200195,290.146057128906,-0.0221017189323902,0.0245602037757635,395.958953857422,-10.370530128479,11.5240955352783,-35.4526176452637,27.1913509368896,21.894624710083,0.316909849643707,33.3110656738281,-4.866042137146,25.9889335632324,0.0579503290355206,7.02163124084473,442.026885986328,0.309442311525345,178.153793334961,150.33854675293,2.0,0.94204968214035,1.28456366062164,5.40731573104858,0.0,0.80918025970459,0.190819725394249,379.682159423828,-0.161026939749718,89.5360946655273,0.682842552661896
InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,-631.156860351562,486.458770751953,312.166900634766,-96.2590026855469,-0.0595101602375507,0.0122488178312778,1117.61560058594,-44.2447891235352,9.10678672790527,-469.254364013672,0.0,53.3515739440918,0.176739528775215,41.7276878356934,-32.8952445983887,25.5923118591309,0.0,0.0,743.48291015625,0.277267694473267,240.599960327148,361.673797607422,1.0,1.0,0.0,6.7707405090332,0.0,0.435264825820923,0.564735174179077,323.611968994141,-0.848919153213501,419.870971679688,0.654297173023224
InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,-425.78466796875,252.07014465332,262.637084960938,-165.710800170898,-0.0630123019218445,0.0244131200015545,677.854797363281,-40.7452239990234,15.7860927581787,-275.322296142578,0.0,56.5313148498535,0.124397866427898,41.5411376953125,-26.3468112945557,11.9388628005981,0.0,8.82912158966064,646.623291015625,0.265073329210281,155.484619140625,162.994430541992,0.0,1.0,0.0,10.2076559066772,0.0,0.371864497661591,0.628135502338409,240.456253051758,-0.658474028110504,406.167053222656,0.389825314283371
InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,-21.3735160827637,129.168762207031,11.2996129989624,202.005950927734,-0.030004320666194,0.0337147675454617,150.542282104492,-8.46460723876953,9.51137256622314,-6.02974605560303,22.9139919281006,17.975980758667,0.617441117763519,18.5683097839355,-2.38797545433044,13.5516910552979,0.0812227502465248,14.1480407714844,259.198974609375,0.221564680337906,68.2881088256836,36.4401817321777,1.0,0.918777227401733,3.66629552841187,2.68328166007996,1.0,0.858023166656494,0.141976833343506,242.059448242188,-0.0757622644305229,40.0535049438477,0.457861840724945
InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,-749.406311035156,820.080749511719,403.83203125,41.4119186401367,-0.0418696515262127,0.023419925943017,1569.48706054688,-38.5052452087402,21.5380363464355,-689.188354492188,65.9786834716797,60.043285369873,0.181991517543793,60.2226181030273,-35.4111862182617,33.2133827209473,0.0717435777187347,2.10426211357117,853.667114257812,0.15588952600956,441.916320800781,754.183776855469,2.0,0.928256392478943,0.411811292171478,19.8073635101318,0.0,0.522515118122101,0.477484852075577,480.528839111328,-0.814885795116425,439.116943359375,0.891735434532166
InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,-211.460739135742,437.098327636719,56.8180923461914,145.232955932617,-0.0614093169569969,0.0525917075574398,648.55908203125,-25.6352462768555,21.954345703125,-88.2740325927734,85.5824508666992,47.5895919799805,0.209595710039139,28.0787239074707,-10.7014026641846,16.58127784729,0.205013036727905,7.0375075340271,331.866363525391,0.1807641685009,117.445411682129,182.466186523438,5.0,0.794986963272095,1.09147953987122,9.16481590270996,3.0,0.673952996730804,0.326047003269196,281.340881347656,-0.506554901599884,136.107925415039,1.04707050323486
InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,-595.804321289062,861.071716308594,142.062530517578,107.315032958984,-0.0693014338612556,0.0417778119444847,1456.87609863281,-40.8452415466309,24.6232242584229,-351.158264160156,69.551139831543,65.4684677124023,0.142557471990585,45.5766868591309,-24.0735816955566,30.9233112335205,0.118006244301796,0.389748007059097,519.834106445312,0.116432093083858,205.312423706055,507.502990722656,9.0,0.881993770599365,0.117050305008888,14.512565612793,4.0,0.591039776802063,0.408960193395615,348.350128173828,-1.01089119911194,241.035110473633,1.46096587181091
InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,-169.160217285156,317.847381591797,58.938289642334,125.763694763184,-0.0748775079846382,0.0379913561046124,487.007598876953,-30.8438720703125,15.6495666503906,-69.6812210083008,117.917961120605,46.4934387207031,0.304835230112076,28.0075168609619,-12.7053442001343,15.9924840927124,0.286261171102524,10.6433486938477,294.006439208984,0.248006895184517,110.743423461914,130.929092407227,2.0,0.713738799095154,0.327578246593475,6.44643831253052,1.0,0.652653872966766,0.347346156835556,268.844055175781,-0.41065838932991,143.080352783203,0.771615862846375
InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,-121.9248046875,31.2886753082275,107.438430786133,-217.363525390625,-0.0777724608778954,0.0851539671421051,153.213485717773,-28.5764408111572,31.2886753082275,-44.7996215820312,75.0364837646484,59.8651161193848,0.405199259519577,8.85700035095215,-10.5000267028809,2.46300005912781,0.204216197133064,20.6753559112549,292.399993896484,1.0,27.5711421966553,11.4966011047363,0.0,0.795783817768097,75.0364837646484,11.4966011047363,0.0,0.204216197133064,0.795783817768097,75.0364837646484,-0.331825524568558,292.399993896484,0.0851539671421051
InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,-458.666412353516,334.210723876953,167.753982543945,-84.527847290039,-0.05933678150177,0.0292524360120296,792.877136230469,-31.953239440918,15.7526254653931,-246.994827270508,64.6110992431641,47.7058639526367,0.227770626544952,29.607723236084,-17.2070255279541,18.9342765808105,0.119982033967972,5.59797763824463,473.895355224609,0.283025085926056,122.235198974609,179.974624633789,3.0,0.880017936229706,0.0,8.48289012908936,1.0,0.421516388654709,0.578483581542969,226.989303588867,-0.851738035678864,311.517150878906,0.62062531709671
InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,-131.972122192383,360.430816650391,71.7011108398438,239.976791381836,-0.0262015517801046,0.0215563662350178,492.402923583984,-13.5521812438965,11.1495590209961,-68.2596969604492,24.5982608795166,24.7017402648926,0.326492071151733,37.7830657958984,-7.00956964492798,31.1249332427979,0.0475578531622887,3.1706600189209,492.629913330078,0.316086024045944,195.823867797852,186.42497253418,2.0,0.952442169189453,0.0696505904197693,5.7668662071228,0.0,0.731983482837677,0.268016517162323,378.602478027344,-0.255152612924576,138.625686645508,0.696850717067719
InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,-370.165283203125,478.100219726562,133.628646850586,70.4122314453125,-0.0780152678489685,0.0556494928896427,848.265502929688,-43.1715316772461,30.7949180603027,-204.839416503906,122.728370666504,73.9664459228516,0.205211356282234,32.7059288024902,-23.8899536132812,18.4900703430176,0.22178241610527,2.78627157211304,430.644470214844,0.323438435792923,172.592864990234,264.567687988281,2.0,0.778217554092407,6.27594041824341,17.041072845459,1.0,0.563620984554291,0.436379045248032,311.892547607422,-0.668925642967224,241.480316162109,0.863974869251251
InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,-48.5590553283691,201.64485168457,25.1958503723145,220.453628540039,-0.036811500787735,0.0285300072282553,250.203903198242,-13.2635555267334,10.2796497344971,-17.49631690979,42.3792190551758,23.5432052612305,0.444196999073029,24.2238941192627,-4.77899312973022,19.3361053466797,0.117618732154369,1.94931948184967,317.930877685547,0.192425072193146,104.627517700195,72.6546783447266,2.0,0.88238126039505,0.43570864200592,3.70386147499084,0.0,0.805922091007233,0.194077923893929,290.381866455078,-0.134770169854164,69.9282379150391,0.559642493724823
InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,-870.710388183594,458.045074462891,305.542419433594,-212.067596435547,-0.0969970896840096,0.0431852340698242,1328.75549316406,-66.2338714599609,29.4887752532959,-594.559265136719,154.313491821289,95.7226486206055,0.168365985155106,38.2685508728027,-45.2273979187012,15.8114490509033,0.225986480712891,4.39210271835327,528.530395507812,0.214147239923477,160.733367919922,312.773284912109,2.0,0.774013519287109,0.0,20.13623046875,1.0,0.344717353582382,0.655282616615295,235.388153076172,-1.27512359619141,447.455749511719,0.670790314674377
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,-49.5961494445801,128.468475341797,38.6772117614746,165.059097290039,-0.031094329431653,0.0222117472440004,178.064636230469,-11.5870695114136,8.27704238891602,-18.4816341400146,0.0,19.8641128540039,0.265893131494522,20.5987224578857,-4.31783533096313,13.2812767028809,0.0,10.6012678146362,372.642547607422,0.208365708589554,100.185256958008,47.8728218078613,0.0,1.0,0.471803069114685,3.0843780040741,0.0,0.721471071243286,0.278528928756714,268.850830078125,-0.13309308886528,103.791725158691,0.34474989771843
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,-55.7806816101074,53.2003173828125,40.611270904541,-6.66940498352051,-0.0465525686740875,0.0308095030486584,108.980995178223,-13.1129503250122,8.67843627929688,-15.712329864502,0.0,21.7913875579834,0.337058454751968,16.0739650726318,-3.69366240501404,5.88603496551514,0.0,23.8549060821533,281.680511474609,0.187653392553329,38.7326316833496,14.9854917526245,0.0,1.0,0.920625567436218,2.44454622268677,0.0,0.488161414861679,0.511838614940643,137.505554199219,-0.198028191924095,144.174957275391,0.188867583870888
InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,-244.398147583008,916.809387207031,82.2300720214844,361.948181152344,-0.0518992058932781,0.0362597666680813,1161.20751953125,-32.4400863647461,22.6645069122314,-152.763366699219,136.23828125,55.1045951843262,0.211255982518196,71.3177185058594,-20.2769813537598,44.686279296875,0.21796053647995,7.08723735809326,488.821105957031,0.13934063911438,308.469177246094,573.060302734375,3.0,0.78203946352005,0.705514132976532,14.1666631698608,2.0,0.78953105211258,0.210468962788582,493.503784179688,-0.390999883413315,131.555603027344,1.46675562858582
InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,-623.242736816406,1265.74719238281,244.75617980957,292.9541015625,-0.0427680872380733,0.0398195907473564,1888.98999023438,-36.8360366821289,34.296501159668,-536.797241210938,80.7789306640625,71.1325378417969,0.162616550922394,56.7974472045898,-31.7267742156982,33.1565551757812,0.093787521123886,0.745612740516663,780.518310546875,0.167861729860306,497.076721191406,1090.1845703125,5.0,0.906212508678436,0.786574721336365,29.5394821166992,1.0,0.670065641403198,0.329934388399124,577.125671386719,-0.723609387874603,284.171569824219,1.46958243846893
InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,-338.301086425781,264.498291015625,81.8326950073242,-46.7517929077148,-0.0995505079627037,0.0300818309187889,602.799377441406,-38.0138282775879,11.4868879318237,-129.181854248047,83.660659790039,49.5007171630859,0.237977474927902,25.7523441314697,-14.5157585144043,22.27565574646,0.219090312719345,4.94067239761353,298.194030761719,0.221727967262268,63.9803047180176,100.999908447266,4.0,0.780909657478333,0.293150901794434,4.38632202148438,1.0,0.438783258199692,0.561216711997986,167.55143737793,-0.885941982269287,214.303237915039,0.692667365074158
InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,-345.037872314453,860.799926757812,85.2227401733398,233.426025390625,-0.0571143738925457,0.0468082204461098,1205.83776855469,-31.1698150634766,25.545295715332,-188.302291870117,121.546813964844,56.7151107788086,0.151823908090591,44.7818603515625,-17.0107326507568,29.0601406097412,0.222717717289925,3.62332153320312,424.196990966797,0.127113193273544,212.613555908203,469.776214599609,7.0,0.777282297611237,0.455719351768494,13.9411869049072,3.0,0.71386045217514,0.28613954782486,389.584899902344,-0.632234215736389,156.158889770508,1.5772967338562
InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,-673.9248046875,375.736999511719,280.501281738281,-187.770294189453,-0.081895463168621,0.0169080905616283,1049.66174316406,-54.1310272216797,11.1758594512939,-445.448852539062,0.0,65.306884765625,0.169446989893913,40.1473083496094,-35.779369354248,22.7326908111572,0.0,0.0,660.97705078125,0.262456744909286,156.389419555664,248.353530883789,1.0,1.0,0.0,7.38698720932007,0.0,0.357960045337677,0.642039954662323,236.603393554688,-1.01958870887756,424.373687744141,0.568456888198853
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,-113.661880493164,168.744003295898,78.0569076538086,85.8958206176758,-0.0287505425512791,0.0296598095446825,282.405883789062,-12.6613836288452,13.0618133544922,-50.055290222168,17.6125545501709,25.7231979370117,0.471282511949539,25.6083087921143,-5.57591676712036,13.5516910552979,0.0399932973086834,8.30048847198486,422.775085449219,0.19353649020195,115.884368896484,74.3127746582031,1.0,0.960006713867188,4.09304094314575,5.7522611618042,1.0,0.597522974014282,0.402477025985718,263.141723632812,-0.25809508562088,177.245910644531,0.383171528577805
InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,-125.759460449219,37.9427452087402,96.6391143798828,-190.263748168945,-0.0820790603756905,0.106978215277195,163.702209472656,-29.1115779876709,37.9427452087402,-44.6040267944336,82.206771850586,67.0543212890625,0.345452934503555,7.23400020599365,-10.325216293335,3.24600005149841,0.23177906870842,18.1401920318604,272.470520019531,1.0,29.1568775177002,13.4574298858643,0.0,0.768220901489258,82.206771850586,13.4574298858643,0.0,0.23177906870842,0.768220901489258,82.206771850586,-0.354574292898178,272.470520019531,0.106978215277195
InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,-407.445343017578,465.183898925781,153.336730957031,37.9174766540527,-0.0653906613588333,0.0422849059104919,872.629211425781,-37.4730491638184,24.2319679260254,-233.49235534668,81.1685485839844,61.7050170898438,0.24654084444046,45.2835159301758,-21.4744644165039,16.5984840393066,0.141639530658722,2.98401141166687,491.895690917969,0.139135599136353,175.065887451172,266.580261230469,3.0,0.858360469341278,1.99144291877747,13.886474609375,1.0,0.533083081245422,0.466916918754578,305.490844726562,-0.710994184017181,267.573394775391,0.811748266220093
InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,-190.649826049805,325.996368408203,76.424446105957,119.219825744629,-0.0476227477192879,0.0284636504948139,516.646179199219,-21.6724987030029,12.9534406661987,-86.7622833251953,37.9090270996094,34.6259422302246,0.254872262477875,35.3391036987305,-9.86287593841553,19.2588977813721,0.0833005905151367,2.56224083900452,417.178100585938,0.20617114007473,130.67985534668,148.356750488281,1.0,0.916699409484863,0.194514125585556,5.894944190979,0.0,0.630985736846924,0.369014292955399,287.153472900391,-0.418930381536484,167.933654785156,0.716338336467743
InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,-355.270050048828,857.458435058594,100.74681854248,242.840576171875,-0.0612051971256733,0.0384714677929878,1212.72839355469,-35.8927268981934,22.5609264373779,-208.34196472168,154.525054931641,58.4536552429199,0.160077944397926,54.372444152832,-21.0486679077148,33.1095542907715,0.263500064611435,3.2732458114624,431.907623291016,0.130930811166763,243.156463623047,502.841644287109,6.0,0.736499905586243,0.395289331674576,13.2304639816284,1.0,0.707048952579498,0.292951017618179,414.636627197266,-0.605815589427948,171.796051025391,1.46215999126434
InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,-164.990692138672,445.879943847656,82.6264572143555,254.325729370117,-0.0167690552771091,0.0388663224875927,610.870666503906,-9.27498149871826,21.4970016479492,-91.2565231323242,3.15141010284424,30.7719821929932,0.207017943263054,44.1222724914551,-5.13000154495239,22.3177261352539,0.00569771183654666,0.542649209499359,549.949584960938,0.0632284507155418,223.294281005859,246.616653442383,2.0,0.994302272796631,0.0,11.8900136947632,0.0,0.72990894317627,0.27009105682373,403.71337890625,-0.298301219940186,149.387634277344,0.80614560842514
InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,-368.003234863281,558.762451171875,108.863471984863,107.774436950684,-0.0912983268499374,0.0474766492843628,926.765686035156,-47.8038711547852,24.8588085174561,-192.686767578125,197.705490112305,72.6626815795898,0.202075392007828,29.6115169525146,-25.0301418304443,15.9924840927124,0.377588272094727,7.15331315994263,325.895233154297,0.165758773684502,165.294250488281,292.568420410156,2.0,0.622411727905273,0.71937882900238,13.0160903930664,3.0,0.602916598320007,0.39708337187767,315.687591552734,-0.70283180475235,207.913146972656,1.06715369224548
InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,-147.48095703125,95.554428100586,92.257194519043,-83.3079986572266,-0.0638893991708755,0.0263845212757587,243.035385131836,-24.9112606048584,10.2876482009888,-57.5046348571777,0.0,35.1989097595215,0.203294321894646,18.6351718902588,-9.71320533752441,6.88482809066772,0.0,9.14176559448242,389.912261962891,0.203030183911324,59.7743797302246,37.2578430175781,0.0,1.0,1.40470564365387,4.01128005981445,0.0,0.393170833587646,0.606829166412354,153.302124023438,-0.378241419792175,236.610137939453,0.245066478848457
InChI%3D1S%2FC16H13ClF3NO4%2Fc1-9%2815%2822%2923-2%2924-11-3-5-12%286-4-11%2925-14-13%2817%297-10%288-21-14%2916%2818%2C19%2920%2Fh3-9H%2C1-2H3,-765.776489257812,1094.58154296875,289.417938232422,148.201278686523,-0.0686184242367744,0.0416250228881836,1860.35803222656,-57.537467956543,34.9031372070312,-642.11376953125,113.221282958984,92.4406051635742,0.149744272232056,44.9873085021973,-48.2459335327148,26.2666912078857,0.135026216506958,1.04907846450806,725.292053222656,0.188470810651779,413.686706542969,917.821228027344,3.0,0.864973783493042,2.66129183769226,29.2667465209961,0.0,0.588371455669403,0.411628544330597,493.357299804688,-0.913254916667938,345.156036376953,1.30538356304169
InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,-562.352600097656,422.391998291016,201.206634521484,-84.3647003173828,-0.101976864039898,0.0317510515451431,984.744567871094,-60.5313339233398,18.8467597961426,-333.800750732422,127.794662475586,79.3780975341797,0.189888775348663,33.5287590026855,-35.9301338195801,13.9872417449951,0.2152950912714,3.07163977622986,465.784423828125,0.179058328270912,151.129516601562,250.723052978516,4.0,0.78470492362976,0.501171708106995,11.1870431900024,0.0,0.428935587406158,0.571064412593842,254.607208251953,-0.94739282131195,338.971893310547,0.711601853370667
InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,-148.039611816406,313.677673339844,42.8346252441406,131.123519897461,-0.0774731934070587,0.0683491080999374,461.71728515625,-28.3170528411865,24.9821281433105,-54.1096267700195,117.549308776855,53.2991828918457,0.305978894233704,24.1187229156494,-10.3501024246216,11.3652772903442,0.321605503559113,6.35245656967163,247.958450317383,0.172405213117599,90.7612915039062,114.651626586914,2.0,0.678394496440887,3.72242140769958,9.1311616897583,3.0,0.67937171459198,0.320628255605698,248.315643310547,-0.40502455830574,117.192115783691,0.858197093009949
InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,-196.579528808594,415.730560302734,80.3149185180664,179.013916015625,-0.0460443198680878,0.0423591323196888,612.31005859375,-23.0298309326172,21.1866245269775,-98.322509765625,44.9396476745605,44.2164535522461,0.302229881286621,37.3391036987305,-11.5187520980835,19.1368980407715,0.0898493602871895,11.370062828064,455.226959228516,0.0859557464718819,169.851699829102,207.934539794922,1.0,0.910150647163391,0.0162191540002823,10.5968418121338,0.0,0.678954303264618,0.321045696735382,339.590270996094,-0.393028080463409,160.57633972168,0.831184148788452
InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,-116.661514282227,151.258178710938,59.220043182373,47.6214408874512,-0.0517682917416096,0.0353012941777706,267.919708251953,-19.0913543701172,13.0185766220093,-43.0229797363281,18.4961261749268,32.1099319458008,0.415920585393906,21.4583435058594,-7.04059886932373,9.34165573120117,0.0501542687416077,7.69291973114014,350.28857421875,0.176108047366142,76.7821044921875,55.7817039489746,1.0,0.949845731258392,1.15751731395721,4.8010516166687,1.0,0.564565360546112,0.435434639453888,208.203063964844,-0.316340446472168,160.581619262695,0.410153090953827
InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,-401.368408203125,656.595520019531,151.191864013672,152.294418334961,-0.0574605911970139,0.0319468416273594,1057.9638671875,-36.274227142334,20.1676826477051,-253.379364013672,98.2484130859375,56.4419097900391,0.191894248127937,47.0398941040039,-22.8995113372803,31.8441047668457,0.155631497502327,1.75970757007599,533.040344238281,0.20893207192421,247.333618164062,414.501373291016,4.0,0.844368517398834,1.34040892124176,12.7316312789917,0.0,0.620621860027313,0.379378169775009,391.791595458984,-0.635792076587677,239.497161865234,1.04008746147156
InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5%2C9H%2C1H3,-141.600921630859,242.4150390625,45.7103385925293,92.4317016601562,-0.0765115991234779,0.0509365685284138,384.015960693359,-26.9386653900146,17.9340553283691,-49.8557090759277,108.681968688965,44.8727226257324,0.330432623624802,21.8203449249268,-9.48472881317139,11.6196556091309,0.30868011713028,11.4335708618164,243.404083251953,0.268591731786728,78.2542495727539,85.350959777832,2.0,0.69131988286972,1.82451915740967,6.31433057785034,1.0,0.631262958049774,0.368737071752548,222.258880615234,-0.402177006006241,129.827178955078,0.688510775566101
InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,-302.950286865234,1035.38500976562,121.695999145508,401.272094726562,-0.0200119316577911,0.0303065255284309,1338.33532714844,-14.6731700897217,22.2213840484619,-222.129531860352,34.1390228271484,36.8945541381836,0.174070820212364,53.2410316467285,-10.758677482605,39.9429664611816,0.0465603433549404,0.565136671066284,699.08203125,0.162064149975777,415.917144775391,759.166137695312,4.0,0.95343965291977,0.183481156826019,16.2931861877441,1.0,0.773636519908905,0.226363509893417,567.24658203125,-0.413177281618118,165.974502563477,1.412104845047
InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,-146.188415527344,579.740051269531,50.1641082763672,298.080780029297,-0.0257528014481068,0.0336118154227734,725.928466796875,-12.8532056808472,16.7756328582764,-72.9625396728516,55.2260894775391,29.6288394927979,0.171136468648911,37.3662757873535,-6.41502666473389,29.151725769043,0.11065150052309,1.11392509937286,443.873229980469,0.237855464220047,198.93603515625,289.347869873047,5.0,0.88934850692749,0.493695437908173,8.37270736694336,0.0,0.798618733882904,0.201381295919418,398.590057373047,-0.29290446639061,100.509269714355,1.16157245635986
InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,-464.235870361328,1930.35791015625,126.348945617676,494.277313232422,-0.0505071617662907,0.0395331345498562,2394.59375,-40.7741928100586,31.9149112701416,-374.775390625,171.658477783203,72.6891021728516,0.13060274720192,77.724479675293,-32.9168128967285,55.077522277832,0.212634071707726,2.60731220245361,635.636779785156,0.0881723538041115,525.376647949219,1558.36877441406,6.0,0.787365913391113,0.280063062906265,25.7647552490234,3.0,0.806131660938263,0.193868309259415,650.786254882812,-0.575050890445709,156.508972167969,2.39114236831665
InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,-94.0791702270508,175.176574707031,36.4573822021484,97.290512084961,-0.0460689626634121,0.0366856642067432,269.255737304688,-14.8811645507812,11.8501787185669,-30.3893890380859,15.5722856521606,26.7313423156738,0.382344335317612,19.0383434295654,-4.80690336227417,12.641655921936,0.0482085272669792,1.67788457870483,307.447021484375,0.249167785048485,67.8840942382812,56.5854187011719,2.0,0.95179146528244,0.893302917480469,3.82783651351929,1.0,0.650595486164093,0.349404484033585,210.154907226562,-0.291249364614487,112.864402770996,0.542309939861298
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,-350.372192382812,420.922973632812,129.039581298828,48.7515296936035,-0.0578276328742504,0.0226175561547279,771.295166015625,-30.8206920623779,12.0545959472656,-186.739669799805,65.8910446166992,42.8752861022949,0.251945078372955,34.0294799804688,-16.4266624450684,23.4725189208984,0.123628735542297,4.85037422180176,467.084106445312,0.157146871089935,155.022933959961,224.341491699219,4.0,0.876371264457703,0.296523451805115,6.42479991912842,2.0,0.54573529958725,0.454264730215073,290.863342285156,-0.657389342784882,242.11181640625,0.789760947227478
InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,-985.295471191406,752.975891113281,392.389434814453,-111.199394226074,-0.074359692633152,0.0294158402830362,1738.27136230469,-61.8688125610352,24.4745903015137,-819.786315917969,145.474472045898,86.3433990478516,0.148322567343712,67.0950698852539,-51.4761390686035,31.3809337615967,0.174844741821289,2.15004563331604,686.546325683594,0.127829790115356,299.869201660156,626.491638183594,3.0,0.825155258178711,0.430147975683212,20.3633689880371,0.0,0.43317511677742,0.566824913024902,360.410705566406,-1.18421971797943,471.610107421875,0.904996454715729
InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,-308.084045410156,477.640441894531,102.074806213379,110.104148864746,-0.0678797960281372,0.059546984732151,785.724487304688,-34.6338157653809,30.3822269439697,-157.191497802734,136.757720947266,65.0160446166992,0.233461573719978,33.7207221984863,-17.6709613800049,14.2392768859863,0.26803532242775,8.51701068878174,373.465026855469,0.195346176624298,158.252456665039,243.703033447266,2.0,0.731964707374573,3.27441811561584,15.5017032623291,2.0,0.607898116111755,0.392101883888245,310.163452148438,-0.603822648525238,200.059310913086,0.936141014099121
InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,-34.1873321533203,81.9769134521484,25.7666072845459,121.728698730469,-0.0171505082398653,0.0344059467315674,116.164245605469,-5.0746865272522,10.1804218292236,-10.1157360076904,0.0,15.2551078796387,0.157267838716507,17.6543445587158,-1.50155568122864,8.74565601348877,0.0,2.24542117118835,295.891326904297,0.157976180315018,61.7850723266602,24.2562580108643,0.0,1.0,3.38641929626465,3.01229858398438,0.0,0.705698311328888,0.294301688671112,208.810012817383,-0.11554016917944,87.0813140869141,0.277050763368607
InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,-326.814086914062,1164.57849121094,133.830307006836,438.988098144531,-0.0204320382326841,0.0480698943138123,1491.392578125,-15.9674129486084,37.566089630127,-255.401596069336,57.2469291687012,53.533504486084,0.161730065941811,46.6918601989746,-12.4783563613892,35.9321403503418,0.0732536613941193,2.06343817710876,724.242004394531,0.154849767684937,476.894653320312,910.105163574219,6.0,0.926746308803558,4.11165952682495,29.3574848175049,2.0,0.780866503715515,0.219133526086807,610.238525390625,-0.418194144964218,171.250427246094,1.49020457267761
InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,-364.748443603516,108.96369934082,166.381958007812,-251.000030517578,-0.128369942307472,0.0321134552359581,473.712158203125,-59.6728782653809,14.9279670715332,-169.553634643555,110.652786254883,74.6008453369141,0.25131094455719,25.0,-27.7389888763428,3.0,0.238039314746857,13.900426864624,354.198089599609,0.15365169942379,49.7043724060059,50.6518669128418,2.0,0.761960685253143,7.10807609558105,6.9392786026001,0.0,0.230020895600319,0.769979119300842,106.925415039062,-0.784656941890717,357.925445556641,0.234405711293221
InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,-173.035797119141,393.961944580078,67.4079437255859,183.123474121094,-0.0485448092222214,0.0369648188352585,566.997741699219,-22.8150291442871,17.3726806640625,-81.3231506347656,82.5619125366211,40.1877098083496,0.268659442663193,34.546272277832,-10.7225790023804,25.1937255859375,0.175671592354774,8.14843845367432,387.416839599609,0.251579195261002,153.472091674805,185.153747558594,2.0,0.824328422546387,2.07289862632751,8.16479015350342,1.0,0.694821000099182,0.305178970098495,326.551116943359,-0.36817792057991,143.427642822266,0.838254809379578
InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,,,,,,,,,,,,,,47.9558944702148,,36.5841064453125,,,,,,,3.0,,,,0.0,,,,,,
InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,-539.916564941406,157.609436035156,261.519561767578,-318.581817626953,-0.113492585718632,0.0149213541299105,697.526000976562,-65.9684753417969,8.67315673828125,-313.830841064453,1.32084333896637,74.6416320800781,0.13970097899437,39.0407562255859,-38.3447074890137,9.9192419052124,0.0022723872680217,8.45933437347412,579.937194824219,0.191200703382492,76.3413314819336,91.6117477416992,0.0,0.997727632522583,0.252546161413193,5.04134225845337,0.0,0.225954920053482,0.77404510974884,131.338104248047,-0.928875923156738,449.919921875,0.271152257919312
InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,-337.975891113281,206.969451904297,130.071929931641,-110.094360351562,-0.0831534266471863,0.0325892977416515,544.9453125,-38.0807571411133,14.9245204925537,-154.778671264648,96.8894271850586,53.0052757263184,0.229636758565903,30.6511726379395,-17.4393768310547,11.8088283538818,0.211568489670753,7.62540006637573,361.068328857422,0.277622014284134,79.6533660888672,94.7832641601562,3.0,0.788431525230408,0.0,6.83479976654053,0.0,0.37979856133461,0.620201408863068,173.931686401367,-0.738006711006165,284.026062011719,0.451940089464188
InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,-30.1997909545898,116.142311096191,22.3863220214844,193.425109863281,-0.0466240383684635,0.033381711691618,146.342102050781,-15.3562068939209,10.9946813583374,-9.94667625427246,47.8729705810547,26.350887298584,0.673323392868042,18.0299301147461,-5.05775737762451,11.8900699615479,0.145350441336632,32.2339935302734,281.489440917969,0.298523545265198,86.0932846069336,38.2529106140137,1.0,0.854649543762207,9.42571640014648,3.62123489379883,0.0,0.793635666370392,0.206364348530769,261.393768310547,-0.0916916728019714,67.9686584472656,0.352627694606781
InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,-367.626586914062,442.640197753906,120.061622619629,47.6238708496094,-0.0712304338812828,0.0469047911465168,810.266784667969,-36.6419219970703,24.128475189209,-189.112213134766,138.594009399414,60.7703971862793,0.238341644406319,43.660514831543,-18.8491134643555,17.3814830780029,0.269421190023422,2.7625937461853,375.819854736328,0.134508371353149,144.559997558594,227.700256347656,3.0,0.730578780174255,3.2195999622345,12.4120225906372,1.0,0.546289443969727,0.453710556030273,281.018859863281,-0.71465140581131,233.395004272461,0.86047488451004
InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,-529.908569335938,628.578002929688,184.856674194336,54.1444969177246,-0.0616551972925663,0.0293694324791431,1158.48657226562,-39.1951446533203,18.6705951690674,-336.870941162109,58.5672721862793,57.8657417297363,0.186596125364304,49.8462753295898,-24.9169502258301,28.4317264556885,0.0921281576156616,1.43479239940643,577.14794921875,0.155044466257095,219.277160644531,399.596588134766,4.0,0.907871842384338,0.258424788713455,11.8691816329956,1.0,0.542585492134094,0.457414507865906,344.929870605469,-0.833562791347504,290.785369873047,0.988772928714752
InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,-546.171630859375,1160.77404785156,139.68928527832,237.903793334961,-0.054434958845377,0.0473265051841736,1706.94567871094,-35.967041015625,31.27024269104,-360.874298095703,114.207443237305,67.2372817993164,0.137586772441864,57.3654823303223,-23.7646579742432,30.506519317627,0.172849297523499,1.66136562824249,546.526794433594,0.114425502717495,296.880462646484,766.963134765625,6.0,0.827150702476501,0.0215911660343409,20.661319732666,0.0,0.68002986907959,0.31997013092041,449.319030761719,-0.826613128185272,211.415222167969,1.75679409503937
InChI%3D1S%2FC15H17Cl2N3O%2Fc1-15%282%2C3%2914%2821%2913%2820-9-18-8-19-20%296-10-4-5-11%2816%297-12%2810%2917%2Fh4-9%2C14%2C21H%2C1-3H3,-348.376068115234,606.05419921875,117.48193359375,153.167587280273,-0.052335012704134,0.0374528355896473,954.430297851562,-29.691068649292,21.2480068206787,-197.643173217773,55.056884765625,50.9390754699707,0.229582443833351,48.8646545410156,-16.8445472717285,25.7773475646973,0.0970461145043373,2.88990545272827,512.270141601562,0.125223264098167,204.378036499023,343.830963134766,4.0,0.902953863143921,1.77015471458435,12.0545682907104,3.0,0.634990572929382,0.36500945687294,360.247314453125,-0.614065706729889,207.079727172852,1.0682624578476
InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,-426.835571289062,181.723449707031,121.774795532227,-167.827011108398,-0.125451251864433,0.0484006106853485,608.559020996094,-52.2726821899414,20.1674308776855,-177.852661132812,128.25944519043,72.4401092529297,0.223513722419739,22.9043788909912,-21.780834197998,6.15762090682983,0.307814866304398,8.3768892288208,288.417785644531,0.213192000985146,51.8451042175293,75.7200164794922,4.0,0.692185163497925,1.96444809436798,8.4033088684082,2.0,0.298612684011459,0.701387345790863,124.425102233887,-1.02437949180603,292.252105712891,0.436125218868256
InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,-286.14404296875,260.063049316406,106.913948059082,-21.5709934234619,-0.0784631669521332,0.0270997863262892,546.207092285156,-35.4461708068848,12.2424793243408,-129.267150878906,87.8145523071289,47.6886520385742,0.230439200997353,33.3183441162109,-16.0130062103271,16.1816558837891,0.194385096430779,7.92767715454102,363.941009521484,0.273214757442474,97.1691360473633,117.484931945801,3.0,0.80561488866806,0.0,5.53060817718506,0.0,0.476125359535217,0.523874640464783,215.09228515625,-0.633404552936554,236.663269042969,0.575672030448914
InChI%3D1S%2FC21H28O2%2Fc1-13%282%2917-11-15%287-9-19%2817%2922%2921%285%2C6%2916-8-10-20%2823%2918%2812-16%2914%283%294%2Fh7-14%2C22-23H%2C1-6H3,-366.670837402344,676.793518066406,175.060363769531,209.773406982422,-0.0371417887508869,0.0330191776156425,1043.46435546875,-26.2154502868652,23.305627822876,-258.803955078125,93.7609558105469,49.5210762023926,0.243584915995598,57.234203338623,-18.5034141540527,30.6097965240479,0.132839575409889,6.18088674545288,612.059997558594,0.147323623299599,323.122833251953,477.695037841797,0.0,0.867160439491272,3.19065928459167,16.4495983123779,2.0,0.648602426052094,0.351397573947906,457.797180175781,-0.51949554681778,248.02375793457,0.9588742852211
InChI%3D1S%2FC24H17N5O7%2Fc1-36-21-10-9-17%2829%2834%2935%2913-20%2821%2926-27-22-18-8-3-2-5-14%2818%2911-19%2823%2822%2930%2924%2831%2925-15-6-4-7-16%2812-15%2928%2832%2933%2Fh2-13%2C30H%2C1H3%2C%28H%2C25%2C31%29,-1100.04162597656,1111.58166503906,375.821838378906,4.53565788269043,-0.0648544728755951,0.034732460975647,2211.62329101562,-56.3744049072266,30.1910076141357,-956.205261230469,83.0858383178711,86.565414428711,0.140498638153076,64.6894836425781,-49.0031509399414,25.6525192260742,0.0955839529633522,2.20468425750732,786.158813476562,0.0862621292471886,379.764434814453,966.236450195312,4.0,0.904416024684906,0.721335530281067,26.243371963501,2.0,0.502608954906464,0.497391045093536,436.890167236328,-1.26551425457001,432.3544921875,1.2787903547287
InChI%3D1S%2FC14H17Cl2N3O%2Fc1-2-3-6-14%2820%2C8-19-10-17-9-18-19%2912-5-4-11%2815%297-13%2812%2916%2Fh4-5%2C7%2C9-10%2C20H%2C2-3%2C6%2C8H2%2C1H3,-309.681243896484,678.65185546875,107.385360717773,218.552200317383,-0.0442589819431305,0.0403564758598804,988.333068847656,-25.9100475311279,23.6254463195801,-181.293258666992,38.8232688903809,49.5354919433594,0.226943075656891,47.1046524047852,-15.1682319641113,25.7773475646973,0.0663170740008354,2.32024598121643,546.595642089844,0.125015407800674,235.329956054688,397.295623779297,4.0,0.933682918548584,0.71075838804245,13.8307828903198,3.0,0.686663091182709,0.313336908817291,401.985565185547,-0.528990864753723,183.433364868164,1.15925848484039
InChI%3D1S%2FC10H13ClO%2Fc1-10%282%2C3%297-4-5-9%2812%298%2811%296-7%2Fh4-6%2C12H%2C1-3H3,-159.059600830078,190.519912719727,81.9970779418945,38.2040328979492,-0.058208666741848,0.0245335176587105,349.579528808594,-24.7104053497314,10.4148273468018,-67.523063659668,47.6980743408203,35.1252326965332,0.435182571411133,29.2503089904785,-10.4899187088013,14.6316909790039,0.112359188497066,15.0581092834473,376.816131591797,0.26457804441452,98.215232849121,80.8784103393555,0.0,0.887640833854675,3.46498107910156,4.42124223709106,1.0,0.544997334480286,0.455002635717392,231.359115600586,-0.374686181545258,193.155090332031,0.448795139789581
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,-232.613876342773,531.061279296875,85.1474227905273,206.624313354492,-0.0434247963130474,0.0315764285624027,763.675109863281,-22.9593753814697,16.6949577331543,-122.986625671387,70.2220306396484,39.6543312072754,0.216043516993523,33.6631011962891,-12.1389837265015,21.0528984069824,0.132816225290298,1.17516076564789,458.493743896484,0.203545659780502,194.392959594727,280.780487060547,4.0,0.867183804512024,0.422481626272202,8.8268871307373,0.0,0.695402085781097,0.304597944021225,367.670043945312,-0.439960151910782,161.04573059082,1.00443613529205
InChI%3D1S%2FC8H5Cl3O3%2Fc9-4-1-6%2811%297%282-5%284%2910%2914-3-8%2812%2913%2Fh1-2H%2C3H2%2C%28H%2C12%2C13%29,-216.263870239258,152.772430419922,110.704132080078,-74.7774505615234,-0.0921981260180473,0.0454214289784431,369.036285400391,-40.0725135803223,19.7417316436768,-93.9958038330078,100.855773925781,59.8142471313477,0.420676082372665,22.3223781585693,-17.4169082641602,6.51962089538574,0.232047185301781,11.7647304534912,333.778991699219,0.256668001413345,78.203254699707,66.4002075195312,1.0,0.767952799797058,2.92418122291565,8.58044338226318,1.0,0.413976699113846,0.586023330688477,179.928665161133,-0.497576087713242,254.706115722656,0.351496070623398
InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3,-57.8262825012207,165.208450317383,36.0907859802246,179.631057739258,-0.0375853888690472,0.0278198234736919,223.034729003906,-14.0229969024658,10.3794937133789,-21.5748138427734,2.82743334770203,24.4024906158447,0.584441304206848,20.7483081817627,-5.23193836212158,17.2716903686523,0.00757827935740352,1.65246880054474,370.269592285156,0.10148011893034,103.110595703125,61.6387786865234,0.0,0.992421746253967,0.0574454292654991,3.87255811691284,0.0,0.740729689598083,0.259270310401917,276.364044189453,-0.154989928007126,96.7329788208008,0.442802906036377
InChI%3D1S%2FC9H9ClO3%2Fc1-6%289%2811%2912%2913-8-4-2-3-7%2810%295-8%2Fh2-6H%2C1H3%2C%28H%2C11%2C12%29,-266.375061035156,247.213775634766,92.4157409667969,-15.7486400604248,-0.0811558961868286,0.0345264449715614,513.588806152344,-34.2573738098145,14.5742378234863,-112.441734313965,101.539909362793,48.8316116333008,0.273010402917862,26.4271373748779,-14.4606580734253,13.1328630447388,0.240548580884933,1.72605586051941,320.578186035156,0.236988395452499,85.767951965332,104.353408813477,2.0,0.759451448917389,0.491895735263824,6.15204954147339,1.0,0.481345683336258,0.51865428686142,203.184722900391,-0.631043910980225,218.933364868164,0.585650742053986
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,-162.328094482422,601.948486328125,63.2502250671387,313.896697998047,-0.0419274233281612,0.0450155101716518,764.276550292969,-22.8800849914551,24.5652751922607,-88.5835647583008,110.279998779297,47.4453620910645,0.240300014615059,34.6278953552246,-12.4858207702637,21.5501041412354,0.202086493372917,1.30710315704346,435.426940917969,0.202323764562607,234.545822143555,328.487457275391,2.0,0.797913491725922,2.06155037879944,13.4054412841797,1.0,0.787605583667755,0.212394446134567,429.801818847656,-0.297463864088058,115.905120849609,1.10306179523468
InChI%3D1S%2FC16H17NO%2Fc1-17%282%2916%2818%2915%2813-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh3-12%2C15H%2C1-2H3,-306.067993164062,446.093505859375,158.287414550781,116.108985900879,-0.0252286233007908,0.0322887003421783,752.161499023438,-15.7348766326904,20.1381855010986,-190.891998291016,28.210054397583,35.8730621337891,0.231572359800339,41.3974800109863,-9.81370830535889,21.522518157959,0.0452307835221291,5.48037672042847,595.481384277344,0.17748561501503,230.703598022461,278.224700927734,2.0,0.95476919412613,0.435371309518814,12.5600137710571,0.0,0.593082070350647,0.406917929649353,369.900207519531,-0.490736246109009,253.791229248047,0.715247094631195
InChI%3D1S%2FC9H13N%2Fc1-8%2810%297-9-5-3-2-4-6-9%2Fh2-6%2C8H%2C7%2C10H2%2C1H3,-59.8702926635742,201.038314819336,28.7460403442383,191.502944946289,-0.0251380819827318,0.0423152893781662,260.908599853516,-8.89732933044434,14.9770002365112,-21.1903877258301,15.5214309692383,23.8743305206299,0.443858057260513,25.6083087921143,-3.14910531044006,13.5516910552979,0.0438534989953041,6.88931226730347,338.416839599609,0.160715565085411,96.5262603759766,71.1551513671875,1.0,0.956146478652954,3.74023604393005,5.30093383789062,1.0,0.770531535148621,0.229468435049057,272.720611572266,-0.169154614210129,81.2176666259766,0.56800389289856
InChI%3D1S%2FC31H42O2%2Fc1-24%2814-9-10-15-25%282%2918-12-19-28%285%2930%2832%2933-8%2916-11-17-26%283%2921-22-29-27%284%2920-13-23-31%2829%2C6%297%2Fh9-12%2C14-19%2C21-22H%2C13%2C20%2C23H2%2C1-8H3,-470.198394775391,1659.53552246094,251.791580200195,596.379028320312,-0.0305007211863995,0.0487253963947296,2129.73388671875,-32.5726280212402,52.0353050231934,-502.138885498047,160.267181396484,84.6079330444336,0.158144548535347,84.169303894043,-34.7852821350098,48.7886924743652,0.150072768330574,9.83174514770508,907.662658691406,0.144716680049896,888.682495117188,1772.267578125,2.0,0.849927246570587,11.6782360076904,55.5700531005859,0.0,0.779222011566162,0.220777988433838,832.154418945312,-0.440289586782455,235.775405883789,1.55397439002991
InChI%3D1S%2FC7H5NO3S%2Fc9-7-5-3-1-2-4-6%285%2912%2810%2C11%298-7%2Fh1-4H%2C%28H%2C8%2C9%29,-227.79817199707,171.714263916016,77.0728378295898,-51.6117630004883,-0.102692969143391,0.0483357645571232,399.512451171875,-37.7556037902832,17.7708950042725,-83.7511825561523,71.5217437744141,55.526496887207,0.3162781894207,22.059965133667,-13.8810434341431,13.262035369873,0.194534838199615,11.7994890213013,296.133453369141,0.262807488441467,58.0975074768066,63.1316413879395,4.0,0.805465161800385,0.369884043931961,6.53356218338013,1.0,0.4298095703125,0.5701904296875,158.021713256836,-0.619597315788269,209.633483886719,0.467052459716797
InChI%3D1S%2FC8H6Cl2O3%2Fc1-13-7-5%2810%293-2-4%289%296%287%298%2811%2912%2Fh2-3H%2C1H3%2C%28H%2C11%2C12%29,-294.824920654297,292.392181396484,109.527603149414,-1.9349592924118,-0.0901618376374245,0.0358880311250687,587.217102050781,-42.1116065979004,16.7621116638184,-137.702941894531,104.094184875488,58.8737144470215,0.274989813566208,24.8467578887939,-19.6689357757568,10.2732419967651,0.222867846488953,2.38857626914978,362.972686767578,0.234850436449051,108.623847961426,136.566711425781,2.0,0.777132153511047,0.753344416618347,7.82902669906616,1.0,0.497928619384766,0.502071380615234,232.565948486328,-0.631226360797882,234.500915527344,0.626017868518829
InChI%3D1S%2FC17H27NO3S%2Fc1-3-6-14%2818-21-4-2%2917-15%2819%299-13%2810-16%2817%2920%2912-7-5-8-22-11-12%2Fh12-13%2C18H%2C3-11H2%2C1-2H3,-233.584121704102,768.54052734375,98.0775756835938,346.274688720703,-0.0319782681763172,0.0251968707889318,1002.12469482422,-20.7433547973633,16.3444633483887,-151.519104003906,36.2535934448242,37.087818145752,0.192325428128242,54.3294105529785,-13.4556007385254,34.9685897827148,0.0558890849351883,0.684651255607605,612.416809082031,0.108553983271122,322.695709228516,498.529510498047,2.0,0.944110929965973,0.204832583665848,10.6021699905396,1.0,0.766911089420319,0.233088880777359,497.472534179688,-0.360096782445908,151.197860717773,1.18479359149933
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-4%288%296-5-3%2Fh1-2H%2C%28H%2C5%2C7%29%28H%2C6%2C8%29,-159.280990600586,136.82389831543,52.8087043762207,-23.7630157470703,-0.117281094193459,0.0726942121982574,296.104888916016,-36.7469749450684,22.7768363952637,-49.9065475463867,152.741271972656,59.523811340332,0.363418102264404,13.5111722946167,-11.5137071609497,5.69282817840576,0.487486749887466,12.8647203445435,160.582672119141,0.232274770736694,45.3631858825684,42.8702049255371,2.0,0.512513279914856,9.5008897781372,7.13652801513672,2.0,0.462079167366028,0.537920832633972,144.780456542969,-0.508358836174011,168.543472290039,0.436685115098953
InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,-105.20401763916,365.953430175781,60.0234031677246,286.935607910156,-0.0175130181014538,0.0291043408215046,471.157470703125,-9.08004856109619,15.0898504257202,-54.5455741882324,19.096155166626,24.1698989868164,0.380395710468292,38.5442733764648,-4.70777130126953,22.9137268066406,0.0368314422667027,4.13829708099365,499.378082275391,0.0838930830359459,208.792129516602,189.737426757812,1.0,0.963168561458588,0.538218200206757,7.8236985206604,0.0,0.776711523532867,0.22328844666481,402.704925537109,-0.202910795807838,115.769309997559,0.705827653408051
InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,-557.039367675781,513.633850097656,177.507247924805,-23.6799831390381,-0.0806966200470924,0.0369955152273178,1070.67321777344,-47.1355857849121,21.6093978881836,-325.371459960938,73.1771850585938,68.744987487793,0.170876055955887,37.7413101196289,-27.532299041748,21.1786918640137,0.125280112028122,1.98288989067078,510.931396484375,0.227331206202507,163.675567626953,300.017944335938,4.0,0.8747199177742,0.0,12.6222343444824,2.0,0.479729801416397,0.520270168781281,280.214294433594,-0.9536572098732,303.894287109375,0.879346549510956
InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,-385.198394775391,765.077697753906,118.574974060059,196.516418457031,-0.0475914478302002,0.0374058932065964,1150.27612304688,-28.3194122314453,22.258472442627,-229.213302612305,38.662296295166,50.5778846740723,0.176680400967598,49.6666526794434,-16.8515396118164,29.6093463897705,0.0649729073047638,0.724558651447296,556.390258789062,0.109845764935017,235.512573242188,455.261413574219,5.0,0.935027062892914,0.0,13.2449617385864,2.0,0.665125250816345,0.334874749183655,395.784484863281,-0.647335112094879,199.26806640625,1.28573131561279
InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,-460.143280029297,525.327453613281,167.851211547852,39.6584587097168,-0.0560654141008854,0.0322092063724995,985.470703125,-33.6149597167969,19.3115692138672,-275.886627197266,58.405143737793,52.9265289306641,0.225677773356438,47.3546867370605,-20.154411315918,21.2053127288818,0.0974122434854507,3.30992913246155,541.16162109375,0.1844652146101,191.629104614258,314.968872070312,3.0,0.90258777141571,0.0,11.5785751342773,1.0,0.533072590827942,0.466927409172058,319.612609863281,-0.767459630966187,279.954162597656,0.87617838382721
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,-212.503952026367,495.925750732422,75.4894256591797,200.698654174805,-0.0505301393568516,0.0306766927242279,708.4296875,-25.3488616943359,15.3892164230347,-106.604354858398,43.6011428833008,40.7380752563477,0.260415077209473,42.8598594665527,-12.7164649963379,27.1381397247314,0.0869140326976776,3.54500365257263,458.057098388672,0.162676706910133,176.171569824219,248.785247802734,3.0,0.9130859375,0.0,7.72012710571289,0.0,0.700035214424133,0.299964755773544,351.178436279297,-0.423603028059006,150.479797363281,0.98857295513153
InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,-313.032989501953,275.400177001953,141.139175415039,-32.9417762756348,-0.0771234109997749,0.0184658691287041,588.433166503906,-39.724967956543,9.5114574432373,-161.238006591797,72.3009872436523,49.2364234924316,0.244082674384117,37.2787246704102,-20.4616603851318,16.7612762451172,0.140367612242699,8.56387519836426,442.782135009766,0.193198636174202,124.171432495117,141.853973388672,3.0,0.85963237285614,0.145820081233978,4.89919137954712,0.0,0.468022853136063,0.531977117061615,241.070663452148,-0.607733011245728,274.012451171875,0.534671306610107
InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,-434.118286132812,113.549827575684,179.698013305664,-278.6953125,-0.11204544454813,0.0126268286257982,547.668090820312,-53.3482933044434,6.01202249526978,-206.69709777832,0.0,59.3603172302246,0.143333062529564,36.1939659118652,-25.4007682800293,8.40603542327881,0.0,9.07792949676514,476.130859375,0.199757322669029,47.0025787353516,54.0645790100098,0.0,1.0,0.0,2.86250948905945,0.0,0.207333296537399,0.792666733264923,98.7177734375,-0.911762535572052,377.4130859375,0.238484501838684
InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,-247.247512817383,412.59228515625,121.196754455566,142.511779785156,-0.0343540832400322,0.040997963398695,659.839782714844,-19.5378665924072,23.3163757324219,-140.614700317383,29.4756240844727,42.8542442321777,0.258827358484268,46.1138954162598,-11.1115827560425,24.8361053466797,0.0518279746174812,7.6290979385376,539.244750976562,0.142039716243744,202.246109008789,234.649627685547,1.0,0.9481720328331,1.81012058258057,13.260498046875,0.0,0.625291585922241,0.374708384275436,355.616088867188,-0.43474355340004,213.104293823242,0.725474774837494
InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,-241.210983276367,182.764755249023,72.8398590087891,-49.3255577087402,-0.098071128129959,0.0648527890443802,423.975738525391,-35.0911560058594,23.2051906585693,-86.3085021972656,59.7295303344727,58.2963485717773,0.23834852874279,17.7207584381104,-12.5560836791992,11.1192417144775,0.166929304599762,7.2235221862793,298.083801269531,0.159442588686943,55.1905174255371,65.3956604003906,4.0,0.833070695400238,5.27668619155884,8.30312728881836,4.0,0.431073606014252,0.568926393985748,154.243881225586,-0.674125194549561,203.569442749023,0.510782420635223
InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,,,,,,,,,,,,,,153.224227905273,,110.647766113281,,,,,,,18.0,,,,5.0,,,,,,
InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,-257.506805419922,693.496826171875,89.5068588256836,263.584136962891,-0.0561999455094337,0.0388715602457523,951.003601074219,-32.3117713928223,22.3489379882812,-148.0517578125,133.225158691406,54.6607093811035,0.188477098941803,38.5234794616699,-18.5774307250977,25.6525192260742,0.231718853116035,1.21844840049744,441.717987060547,0.188497796654701,241.052749633789,398.721221923828,5.0,0.768281161785126,2.50754451751709,12.8493680953979,0.0,0.729226291179657,0.270773738622665,419.263641357422,-0.447882205247879,155.679504394531,1.2062007188797
InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,-252.32795715332,501.440582275391,69.8881607055664,151.006576538086,-0.0814252123236656,0.0569386817514896,753.7685546875,-37.2046318054199,26.016300201416,-115.293151855469,134.715423583984,63.2209320068359,0.190349236130714,28.6815166473389,-16.9994602203369,15.7584838867188,0.294835090637207,3.21237993240356,322.202423095703,0.114171490073204,138.885757446289,229.117156982422,6.0,0.705164909362793,2.75049519538879,11.8873119354248,4.0,0.66524475812912,0.334755212068558,303.962219238281,-0.552239239215851,152.955642700195,1.09744143486023
InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,-74.2494430541992,271.335906982422,22.091178894043,182.869781494141,-0.048742238432169,0.0563831962645054,345.585357666016,-15.6295318603516,18.0796566009521,-23.8085918426514,57.22607421875,33.7091903686523,0.257808536291122,21.2015151977539,-5.01171636581421,13.7784843444824,0.178465157747269,9.53691864013672,263.430755615234,0.175761759281158,80.729621887207,87.0057067871094,4.0,0.821534812450409,3.79489302635193,5.79736518859863,4.0,0.785148739814758,0.214851260185242,251.763305664062,-0.231554225087166,68.8935241699219,0.846187829971313
InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,-480.886016845703,733.756225585938,178.91618347168,139.951385498047,-0.0486409664154053,0.0271686781197786,1214.64233398438,-32.698673248291,18.2640228271484,-323.273498535156,91.3869171142578,50.9626960754395,0.171502381563187,57.5622406005859,-21.9815368652344,30.5937614440918,0.13594277203083,2.45186495780945,580.858642578125,0.147920623421669,272.997894287109,493.264373779297,3.0,0.864057242870331,0.027911426499486,12.277907371521,0.0,0.604092478752136,0.395907521247864,406.098480224609,-0.715342819690704,266.147064208984,1.09150040149689
InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,-83.3787841796875,19.4246025085449,65.9949340820312,-177.456848144531,-0.0974323302507401,0.0306878555566072,102.80339050293,-27.7929286956787,8.75382328033447,-23.7841053009033,20.6932125091553,36.5467529296875,0.333333343267441,8.96679306030273,-7.92803478240967,2.35320711135864,0.0725431963801384,22.7199974060059,264.560455322266,0.712559044361115,15.3747186660767,5.54093885421753,0.0,0.927456796169281,14.745135307312,2.49706029891968,0.0,0.188949048519135,0.811050951480865,53.8984069824219,-0.292296975851059,231.355255126953,0.0680958852171898
InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,-481.099761962891,213.746017456055,286.173278808594,-247.365432739258,-0.0852377712726593,0.0155992656946182,694.845764160156,-54.7990760803223,10.0287160873413,-309.297424316406,8.08230304718018,64.8277969360352,0.142608597874641,39.5343437194824,-35.2301445007324,11.2656564712524,0.0125716989859939,7.17306900024414,634.814392089844,0.212239563465118,127.142852783203,137.416595458984,0.0,0.987428307533264,1.7153844833374,6.44742822647095,0.0,0.307616472244263,0.692383527755737,197.765609741211,-0.748331427574158,445.131042480469,0.332473367452621
InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,-233.46696472168,175.99235534668,97.5699310302734,-58.0652046203613,-0.0649041756987572,0.0270516201853752,409.459320068359,-26.8487033843994,11.1903562545776,-96.5775299072266,97.0026626586914,38.0390586853027,0.275543302297592,30.4027576446533,-11.1064167022705,14.7172422409058,0.234494686126709,14.0307235717773,316.664123535156,0.261026412248611,73.5502853393555,72.8021926879883,3.0,0.765505313873291,1.77312862873077,4.62907886505127,0.0,0.429816454648972,0.570183575153351,177.800796508789,-0.56438410282135,235.865997314453,0.425444722175598
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,-67.3128356933594,8.23350143432617,50.132137298584,-185.497497558594,-0.093928575515747,0.010512113571167,75.5463333129883,-22.2799205780029,2.49348020553589,-15.9666481018066,0.56607574224472,24.7733993530273,0.406662255525589,10.7067928314209,-5.28481149673462,4.09320688247681,0.00238648476079106,26.8186893463135,236.634582519531,0.706184029579163,6.13201093673706,1.95299196243286,0.0,0.997613489627838,0.399753630161285,0.591455161571503,0.0,0.108986109495163,0.891013860702515,25.8515777587891,-0.283780157566071,211.349075317383,0.0347111262381077
InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,-205.220794677734,505.418731689453,69.1718826293945,206.746017456055,-0.0407211966812611,0.0350060872733593,710.639526367188,-19.9296340942383,17.1325626373291,-100.438484191895,38.1998023986816,37.0621948242188,0.18077327311039,32.4286880493164,-9.75389575958252,22.5313129425049,0.0780516937375069,2.13500928878784,451.216918945312,0.120288386940956,170.356842041016,247.360382080078,5.0,0.921948313713074,0.0,8.3849630355835,3.0,0.711216747760773,0.288783252239227,348.081359863281,-0.419317096471786,141.335342407227,1.03269612789154
InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,-380.138092041016,456.904174804688,149.170135498047,52.5612754821777,-0.0587155781686306,0.0314951129257679,837.042297363281,-33.6509475708008,18.0504131317139,-217.86393737793,38.8166923522949,51.701358795166,0.238722547888756,46.3058967590332,-19.2859592437744,21.490104675293,0.0677289888262749,4.71139335632324,534.301147460938,0.190260201692581,179.2939453125,261.859954833984,0.0,0.932271003723145,0.0,10.3450136184692,0.0,0.545855581760406,0.454144448041916,312.839569091797,-0.663280844688416,260.278289794922,0.797225534915924
InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,-445.358093261719,191.593078613281,177.505813598633,-200.738327026367,-0.109131008386612,0.0158808398991823,636.951171875,-54.9860916137695,8.00162410736084,-224.395446777344,32.5228652954102,62.9877166748047,0.291356205940247,40.3363456726074,-27.7049617767334,13.1816558837891,0.0645481944084167,9.47573852539062,471.331115722656,0.181461408734322,76.3630142211914,96.5349349975586,1.0,0.935451805591583,0.0,4.03165006637573,0.0,0.30079710483551,0.69920289516449,151.557830810547,-0.883903086185455,352.296142578125,0.380255162715912
InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,-108.803611755371,137.693298339844,75.0504608154297,48.3272514343262,-0.0324093624949455,0.0229399353265762,246.496917724609,-13.3638401031494,9.45916843414307,-44.8646278381348,0.0,22.8230075836182,0.584441304206848,20.7483081817627,-5.5105128288269,17.2716903686523,0.0,0.0,412.345031738281,0.10148011893034,94.9779663085938,56.7771492004395,0.0,1.0,0.24893020093441,3.90044093132019,0.0,0.55860048532486,0.441399484872818,230.336135864258,-0.26386547088623,182.008895874023,0.333927392959595
InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,-74.7688751220703,291.591766357422,41.3652954101562,266.445465087891,-0.0232429038733244,0.0259666759520769,366.360626220703,-10.4641132354736,11.6903743743896,-33.6614570617676,29.7277126312256,22.1544876098633,0.328635334968567,31.977481842041,-4.71101474761963,23.8025188446045,0.066031239926815,7.44989252090454,420.479064941406,0.320891827344894,161.320861816406,131.276596069336,2.0,0.933968782424927,1.14035248756409,5.26308584213257,0.0,0.79591453075409,0.204085454344749,358.326141357422,-0.166076749563217,91.8806533813477,0.647684097290039
InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,-296.7138671875,1137.75219726562,97.1405487060547,401.792663574219,-0.0397164411842823,0.0421967357397079,1434.46606445312,-27.2174110412598,28.9171409606934,-203.336013793945,91.5815048217773,56.1345520019531,0.166146785020828,55.7582054138184,-18.6519088745117,37.3157958984375,0.13363841176033,1.38164818286896,593.711791992188,0.113800436258316,372.486358642578,779.693908691406,2.0,0.866361618041992,1.94690537452698,19.816722869873,2.0,0.793153762817383,0.206846207380295,543.54296875,-0.43297353386879,141.75032043457,1.66024112701416
InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,-339.889862060547,798.216125488281,141.796340942383,277.489685058594,-0.0541654415428638,0.0305338483303785,1138.10595703125,-37.3230438232422,21.0395431518555,-234.203277587891,70.2004013061523,58.3625869750977,0.177692741155624,55.8426170349121,-25.7176818847656,34.2953834533691,0.10187903791666,5.54629421234131,618.856018066406,0.101528771221638,333.002380371094,550.015930175781,2.0,0.898120939731598,1.50387620925903,14.4974317550659,1.0,0.70135486125946,0.298645168542862,483.273040771484,-0.493268549442291,205.783355712891,1.15841925144196
InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,-524.296142578125,895.626281738281,231.785308837891,207.196533203125,-0.0393115095794201,0.0387486331164837,1419.92236328125,-31.1463108062744,30.7003479003906,-415.397216796875,60.621711730957,61.8466606140137,0.18944451212883,56.8846168518066,-24.6770668029785,38.5493812561035,0.0765140652656555,0.582677781581879,731.673278808594,0.170791789889336,395.946075439453,709.600219726562,3.0,0.923485934734344,5.23680830001831,24.3237323760986,0.0,0.630757212638855,0.369242817163467,499.745788574219,-0.661743581295013,292.549224853516,1.13042020797729
InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,-333.287322998047,724.233032226562,115.019958496094,223.331146240234,-0.049948513507843,0.0302233509719372,1057.52038574219,-30.1747817993164,18.2584609985352,-201.344772338867,87.5679244995117,48.4332427978516,0.176204532384872,48.0286865234375,-18.2291202545166,32.8733139038086,0.14495176076889,0.0602172613143921,516.5498046875,0.180602863430977,249.938262939453,437.522033691406,3.0,0.85504823923111,1.56192195415497,11.0302600860596,0.0,0.684840738773346,0.315159231424332,413.724426269531,-0.55169266462326,190.393280029297,1.19882774353027
InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,-703.448608398438,900.921447753906,253.70231628418,93.6270141601562,-0.0635992735624313,0.0330924987792969,1604.36999511719,-48.3782844543457,25.1725902557373,-535.0947265625,107.062866210938,73.5508728027344,0.180640920996666,49.6386871337891,-36.8000831604004,27.8533115386963,0.140747457742691,3.39019131660461,653.610656738281,0.149669989943504,324.921905517578,685.307067871094,3.0,0.859252512454987,0.0564830303192139,19.1481227874756,0.0,0.561542153358459,0.438457816839218,427.150268554688,-0.924770653247833,333.523254394531,1.18437325954437
InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,-214.782257080078,516.045593261719,123.517585754395,267.241516113281,-0.0192727204412222,0.031107634305954,730.827819824219,-12.4944105148315,20.1669273376465,-139.242279052734,7.39256000518799,32.6613388061523,0.270503222942352,48.3558616638184,-8.10006523132324,28.1041393280029,0.0114030791446567,1.47389078140259,640.902526855469,0.0564989633858204,296.768951416016,334.5498046875,2.0,0.98859691619873,1.04614353179932,13.0741205215454,0.0,0.706111013889313,0.293888986110687,457.768310546875,-0.331303209066391,190.526794433594,0.796004116535187
InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,-440.384399414062,1262.85729980469,164.158111572266,384.767791748047,-0.0249535273760557,0.0319476649165154,1703.24169921875,-19.8831558227539,25.4561347961426,-350.901550292969,44.1850509643555,45.3392906188965,0.145988583564758,75.2233734130859,-15.8430452346802,41.0926246643066,0.055452611297369,0.399128586053848,752.622375488281,0.137307420372963,470.743927001953,1006.25408935547,4.0,0.944547414779663,0.0,20.2836360931396,2.0,0.741443395614624,0.258556604385376,590.78759765625,-0.552686095237732,206.019805908203,1.58489656448364
InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,-146.322860717773,445.895629882812,58.9316825866699,247.047058105469,-0.0355421863496304,0.0328351818025112,592.218505859375,-17.3581504821777,16.0361003875732,-71.4613952636719,38.6369094848633,33.3942489624023,0.256897121667862,39.4378967285156,-8.47740173339844,30.7661056518555,0.0791121274232864,4.55063819885254,449.744720458984,0.245280534029007,179.584930419922,217.767227172852,2.0,0.920887887477875,0.27024182677269,7.83173656463623,0.0,0.752924203872681,0.247075796127319,367.714324951172,-0.299607634544373,120.667282104492,0.913006544113159
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,,,,,,,,,,,,,13.0711717605591,,7.24682807922363,,,,,,,1.0,,,,0.0,,,,,,
InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,-518.890502929688,148.415222167969,183.260604858398,-269.521575927734,-0.120825208723545,0.0166029501706362,667.305725097656,-58.6565704345703,8.06017303466797,-251.903884887695,26.3224067687988,66.7167434692383,0.266569197177887,36.995964050293,-28.4757919311523,10.3220348358154,0.0542208701372147,4.90416574478149,459.143920898438,0.166993767023087,52.4169578552246,72.0505905151367,1.0,0.945779144763947,1.32343566417694,3.91294288635254,0.0,0.222409620881081,0.777590394020081,107.972381591797,-1.06884968280792,377.493957519531,0.305716812610626
InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,-57.1691436767578,172.189987182617,36.9206695556641,193.006744384766,-0.0417492911219597,0.0238155741244555,229.359130859375,-16.0679721832275,9.16585540771484,-22.0025825500488,47.5312232971191,25.2338275909424,0.49388512969017,25.9771022796631,-6.18405055999756,16.2628974914551,0.123500026762486,23.4749660491943,337.3369140625,0.261582762002945,111.202819824219,66.2704467773438,1.0,0.876499950885773,0.641661167144775,3.52764582633972,0.0,0.750743985176086,0.249256014823914,288.937438964844,-0.148542150855064,95.9307022094727,0.447399944067001
InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,-74.0500259399414,207.753082275391,33.0093154907227,168.160537719727,-0.0445856265723705,0.0499685890972614,281.803100585938,-15.8024129867554,17.7102870941162,-26.245433807373,42.9733390808105,33.5126991271973,0.438508450984955,20.2231369018555,-5.60082387924194,11.0948629379272,0.121246881783009,9.4161205291748,311.455078125,0.156082570552826,92.6101837158203,73.6335983276367,1.0,0.878753125667572,3.55645203590393,6.27702903747559,1.0,0.73722779750824,0.26277220249176,261.294464111328,-0.208928018808365,93.1339340209961,0.586163759231567
InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,-237.020141601562,530.8154296875,66.0713272094727,177.020904541016,-0.0577789358794689,0.0372199937701225,767.835571289062,-26.731143951416,17.2196483612061,-109.656211853027,80.6367492675781,43.9507904052734,0.209964796900749,39.8202743530273,-12.3670330047607,35.5477256774902,0.174295037984848,4.04218196868896,382.008361816406,0.224417462944984,147.969177246094,245.579162597656,5.0,0.825704991817474,0.296706736087799,7.96658611297607,1.0,0.691313922405243,0.308686077594757,319.8330078125,-0.512315213680267,142.812103271484,1.14734899997711
InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,-1394.08776855469,2560.599609375,466.212280273438,339.218780517578,-0.0495709776878357,0.0394563786685467,3954.68725585938,-57.0072860717773,45.3753623962402,-1603.21948242188,106.327903747559,102.38264465332,0.0869698524475098,111.224098205566,-65.5591354370117,65.89990234375,0.0924579799175262,0.414958745241165,1043.68542480469,0.0857325345277786,856.318420410156,2944.72387695312,9.0,0.907542049884796,0.0517126470804214,52.1822700500488,2.0,0.647484719753265,0.352515280246735,744.616088867188,-1.21223616600037,405.397277832031,2.22658252716064
InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,-218.245910644531,353.209869384766,51.1501579284668,86.4324722290039,-0.115049168467522,0.0507433712482452,571.455749511719,-42.1041831970215,18.5703907012939,-79.8707656860352,182.825637817383,60.6745758056641,0.218828082084656,24.7395153045654,-15.4087352752686,21.8544845581055,0.499568819999695,5.63370561599731,183.141220092773,0.176452904939651,82.7815780639648,129.263107299805,5.0,0.500431180000305,0.527174532413483,6.79614782333374,3.0,0.618087828159332,0.381912171840668,226.199661254883,-0.596354305744171,139.767196655273,0.965141654014587
InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,,,,,,,,,,,,,,40.3363456726074,,13.1816558837891,,,,,,,1.0,,,,0.0,,,,,,
InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,-96.6865921020508,193.370849609375,39.1419410705566,114.222549438477,-0.0555273480713367,0.0590065494179726,290.057434082031,-19.0277309417725,20.2199592590332,-33.1318969726562,83.1758880615234,39.2476921081543,0.423157691955566,22.4095516204834,-6.52029275894165,8.97244930267334,0.242726609110832,14.2684440612793,259.497253417969,0.257407873868942,78.2829437255859,66.2630004882812,1.0,0.757273375988007,8.78074836730957,6.92883729934692,1.0,0.666664004325867,0.333335995674133,228.447845458984,-0.282153964042664,114.225296020508,0.564301192760468
InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,-303.503112792969,1029.80883789062,128.190704345703,408.7900390625,-0.0212292056530714,0.0332774072885513,1333.31201171875,-15.9311218261719,24.9725036621094,-227.759094238281,48.3729820251465,40.9036254882812,0.18924942612648,64.0433731079102,-11.9552574157715,46.012622833252,0.0644599944353104,0.0,702.061157226562,0.200254559516907,434.960723876953,772.803771972656,3.0,0.935540020465851,3.17405891418457,18.7402191162109,0.0,0.772369027137756,0.227630972862244,579.612121582031,-0.404436677694321,170.822052001953,1.37228417396545
InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,-26.7452354431152,206.301712036133,14.0131425857544,269.230316162109,-0.0184313785284758,0.0280525255948305,233.046951293945,-6.44056701660156,9.80253124237061,-9.34571838378906,15.698145866394,16.2430973052979,0.487777382135391,27.8490676879883,-2.25055885314941,20.110933303833,0.0449243783950806,7.65720081329346,333.736755371094,0.178148671984673,108.091606140137,72.0890197753906,1.0,0.95507562160492,2.77841448783875,3.4253466129303,1.0,0.88523668050766,0.114763289690018,309.332611083984,-0.0765385329723358,40.1022987365723,0.590386688709259
InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,-184.157989501953,60.2987480163574,61.0573043823242,-144.245056152344,-0.14242148399353,0.0529550202190876,244.456726074219,-40.5461883544922,15.0758457183838,-52.4282188415527,126.479614257812,55.6220359802246,0.382776528596878,10.8175859451294,-11.5431566238403,3.98441410064697,0.444268971681595,13.026743888855,158.2119140625,0.354477733373642,19.9919605255127,17.1665420532227,2.0,0.555730998516083,8.27170276641846,4.29196548461914,1.0,0.246664300560951,0.75333571434021,70.2232360839844,-0.646868526935577,214.468292236328,0.211803808808327
InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,-871.270385742188,560.474060058594,214.310089111328,-128.821365356445,-0.102002359926701,0.0428955554962158,1431.74450683594,-60.5323905944824,25.4559841156006,-517.047607421875,150.983673095703,85.9883728027344,0.145358383655548,46.019100189209,-35.9224052429199,24.424898147583,0.254420667886734,5.74168300628662,442.457397460938,0.125199198722839,137.862197875977,332.608337402344,6.0,0.745579361915588,0.0,15.1066255569458,2.0,0.391462385654449,0.608537614345551,232.309844970703,-1.46816670894623,361.131225585938,0.944447755813599
InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,-309.919921875,868.516235351562,118.581809997559,318.294616699219,-0.0367086231708527,0.0363314710557461,1178.43615722656,-24.6493453979492,24.3960933685303,-208.107055664062,113.514175415039,49.0454406738281,0.181520789861679,57.2810325622559,-16.5517044067383,43.5449676513672,0.169049084186554,1.88686966896057,557.972351074219,0.13701120018959,332.312347412109,583.196960449219,5.0,0.830950915813446,2.47470498085022,16.381649017334,1.0,0.737007439136505,0.262992560863495,494.890563964844,-0.461543053388596,176.595962524414,1.29342317581177
InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,-48.8815460205078,30.6591644287109,50.8782730102539,-65.9180068969727,-0.0628566592931747,0.0363927260041237,79.5407104492188,-18.0858840942383,10.4713592529297,-14.064793586731,0.0,28.557243347168,0.398324877023697,9.21358585357666,-5.20389080047607,3.0264139175415,0.0,28.8183193206787,287.732177734375,0.589040040969849,31.9115390777588,8.82162857055664,0.0,1.0,23.1741695404053,3.01294708251953,0.0,0.385452479124069,0.614547491073608,110.907089233398,-0.169885560870171,176.825103759766,0.10655452311039
InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,-874.567199707031,0.0,235.382583618164,-485.162445068359,-0.150055900216103,0.0,874.567199707031,-72.8014831542969,0.0,-424.30712890625,0.0,72.8014831542969,0.0877137333154678,43.7599983215332,-35.3205451965332,5.03999996185303,0.0,3.46251368522644,485.162445068359,0.126115366816521,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,1.0,0.0,-1.80262756347656,485.162445068359,0.0
InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,-314.326934814453,479.890777587891,249.11735534668,165.389114379883,-0.0291596688330173,0.0184226613491774,794.217712402344,-23.1346855163574,14.6161623001099,-249.380554199219,26.1587409973145,37.750846862793,0.28009632229805,52.2554092407227,-18.354585647583,37.95458984375,0.0329712852835655,4.00436639785767,767.220764160156,0.235120132565498,380.333709716797,380.735534667969,1.0,0.967028737068176,2.78907752037048,11.5961637496948,0.0,0.604230761528015,0.395769238471985,479.384307861328,-0.396187365055084,313.995208740234,0.60486912727356
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,-70.4660263061523,187.474060058594,36.345329284668,165.459121704102,-0.0492675602436066,0.0355875007808208,257.940093994141,-17.9702816009521,12.9804983139038,-25.7023963928223,59.5478019714355,30.9507808685303,0.441959112882614,15.7383441925049,-6.55463838577271,11.6196556091309,0.163257017731667,4.36751317977905,305.200988769531,0.403482526540756,96.6963424682617,68.3809356689453,2.0,0.836742997169495,3.40064716339111,4.73462104797363,0.0,0.726812422275543,0.273187577724457,265.103942871094,-0.193190559744835,99.6448287963867,0.513981342315674
InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,-51.3328475952148,157.866027832031,17.3484020233154,135.405792236328,-0.0965280756354332,0.0811401978135109,209.198867797852,-25.6664237976074,21.5748500823975,-13.6491966247559,128.602630615234,47.2412757873535,0.5,9.12475776672363,-6.82459831237793,6.559241771698,0.483657717704773,17.9701633453369,137.293319702148,0.266700953245163,53.3522529602051,41.9759368896484,2.0,0.516342282295227,9.73495292663574,5.73666524887085,2.0,0.754621744155884,0.245378240942955,200.65087890625,-0.193056151270866,65.2450790405273,0.593713521957397
InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,-833.257080078125,832.740539550781,354.192749023438,-0.260907620191574,-0.0580328404903412,0.0335253700613976,1665.99755859375,-48.8361434936523,28.2124691009521,-701.207458496094,174.176895141602,77.0486068725586,0.165490463376045,46.9614791870117,-41.0968818664551,23.8005199432373,0.206977441906929,4.00603342056274,667.349060058594,0.147938370704651,353.973175048828,700.772766113281,6.0,0.793022572994232,0.279147744178772,23.7415237426758,2.0,0.499844968318939,0.500155031681061,420.632507324219,-0.990173935890198,420.893432617188,0.9895601272583
InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,-186.856887817383,674.285522460938,60.9779090881348,300.058044433594,-0.0335809141397476,0.0349395126104355,861.142395019531,-17.8017101287842,18.5219211578369,-99.055435180664,75.9222717285156,36.3236312866211,0.172782838344574,41.7934455871582,-9.43693351745605,32.5665550231934,0.143218785524368,0.213732734322548,454.191619873047,0.176959216594696,220.042846679688,357.448150634766,6.0,0.85678118467331,0.656685173511505,9.81872844696045,1.0,0.783012807369232,0.216987207531929,415.085968017578,-0.352484405040741,115.027931213379,1.2719634771347
InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,-310.087127685547,612.855529785156,117.722969055176,194.183349609375,-0.0578351393342018,0.0348287709057331,922.942687988281,-34.234806060791,20.6164665222168,-183.552291870117,85.235336303711,54.8512725830078,0.185629174113274,46.9826545715332,-20.2648773193359,26.0173473358154,0.143993720412254,4.44485855102539,506.702514648438,0.091624528169632,232.667434692383,362.772399902344,4.0,0.856006264686584,0.873603463172913,12.2036666870117,2.0,0.664023399353027,0.33597657084465,393.060607910156,-0.523850798606873,198.877243041992,1.0353376865387
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,-201.418441772461,494.906585693359,68.4511489868164,205.033752441406,-0.0417480319738388,0.0388344116508961,696.325012207031,-20.3087310791016,18.8913726806641,-97.98193359375,73.6267700195312,39.2001037597656,0.237805634737015,32.8678932189941,-9.8793773651123,21.5501041412354,0.151352271437645,2.3094003200531,412.832824707031,0.197957754135132,168.191787719727,240.752059936523,2.0,0.848647713661194,0.560295403003693,9.1898889541626,1.0,0.710740804672241,0.289259225130081,345.746673583984,-0.414049655199051,140.712921142578,1.01736426353455
InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,-378.622894287109,414.634857177734,142.802810668945,24.8315906524658,-0.0724102556705475,0.0336955599486828,793.257751464844,-39.6070213317871,18.4308242797852,-207.099456787109,94.8662338256836,58.0378456115723,0.255750954151154,38.3207244873047,-21.6642799377441,15.3192768096924,0.173436120152473,6.13998746871948,452.114593505859,0.208745092153549,156.385208129883,226.797317504883,3.0,0.826563894748688,0.0787770226597786,10.0813074111938,1.0,0.522698760032654,0.477301210165024,285.906188964844,-0.69220507144928,261.074615478516,0.758042752742767
InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,-131.096221923828,152.65495300293,64.9599914550781,28.4893283843994,-0.107718713581562,0.0791256427764893,283.751159667969,-40.3913040161133,29.6697540283203,-49.157169342041,159.07795715332,70.0610580444336,0.436360239982605,9.3043794631958,-15.1455335617065,4.65762090682983,0.424241632223129,17.323299407959,215.892211914062,0.369782209396362,75.6426391601562,57.2410507202148,2.0,0.575758337974548,6.82631206512451,11.1252727508545,1.0,0.537988781929016,0.462011218070984,201.729751586914,-0.349617719650269,173.240417480469,0.407112240791321
InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,-823.203002929688,502.829345703125,218.141845703125,-143.217391967773,-0.104427263140678,0.0519652329385281,1326.03234863281,-61.9023246765137,30.803918838501,-487.977752685547,253.128860473633,92.7062454223633,0.153782457113266,39.0327568054199,-36.6944198608398,14.8512420654297,0.427020341157913,4.30071783065796,339.650512695312,0.119678124785423,133.245529174805,298.066864013672,4.0,0.572979629039764,1.1479332447052,18.2599277496338,2.0,0.379198402166367,0.620801568031311,224.780990600586,-1.38871729373932,367.998382568359,0.848257184028625
InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,-207.024322509766,173.469146728516,56.7652130126953,-28.4850082397461,-0.158879488706589,0.0715984106063843,380.493469238281,-51.3182563781738,23.1263675689697,-66.8690948486328,260.230865478516,74.4446258544922,0.278557449579239,12.91517162323,-16.575855255127,6.28882789611816,0.805665493011475,7.9567985534668,62.770263671875,0.240680664777756,47.5645217895508,56.0307350158691,4.0,0.194334506988525,3.1638765335083,7.4698429107666,2.0,0.455905705690384,0.544094264507294,147.258071899414,-0.640939950942993,175.743072509766,0.537054300308228
InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,-1264.50354003906,709.555236816406,706.055419921875,-295.142578125,-0.0648615956306458,0.0290110055357218,1974.05883789062,-68.0968551635742,30.4580574035645,-1327.57629394531,147.219619750977,98.5549087524414,0.190818324685097,66.9191055297852,-71.4934844970703,25.602897644043,0.140225276350975,3.18449354171753,902.659790039062,0.126416519284248,396.191314697266,744.947387695312,3.0,0.859774708747864,0.023853775113821,31.9772872924805,2.0,0.359439760446548,0.640560209751129,377.368408203125,-1.20442748069763,672.510986328125,0.675844490528107
InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,-413.972290039062,1131.53210449219,143.693939208984,340.060791015625,-0.0291900765150785,0.0488238036632538,1545.50451660156,-21.3798141479492,35.7602310180664,-303.207550048828,61.0700836181641,57.1400451660156,0.183797463774681,58.1074104309082,-15.6593112945557,33.4125900268555,0.0833795964717865,2.06756567955017,671.3642578125,0.0996808037161827,392.766143798828,828.773010253906,4.0,0.916620373725891,1.80821764469147,26.1920223236084,3.0,0.732144236564636,0.267855793237686,536.24755859375,-0.565200567245483,196.186782836914,1.5448921918869
InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,-34.4235038757324,134.285461425781,25.9238090515137,210.985641479492,-0.0222442038357258,0.0254917200654745,168.708969116211,-7.9288067817688,9.08636379241943,-12.2700414657593,0.0,17.0151710510254,0.344212561845779,21.5635166168213,-2.82617354393005,14.7364835739136,0.0,2.12895846366882,356.443725585938,0.0949890539050102,101.128318786621,47.8652114868164,1.0,1.0,2.20011615753174,3.23877716064453,0.0,0.795959234237671,0.204040735960007,283.714691162109,-0.0965748652815819,72.7290420532227,0.37673681974411
InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,-256.806182861328,359.650939941406,60.8530158996582,63.7630500793457,-0.113322302699089,0.0579320266842842,616.457092285156,-43.3116912841797,22.1415729522705,-98.151107788086,206.822067260742,65.4532623291016,0.230950638651848,24.7579307556152,-16.5536937713623,14.7640695571899,0.541136860847473,5.93264484405518,175.37712097168,0.164570897817612,85.2231979370117,137.458297729492,5.0,0.458863139152527,1.05063319206238,8.46249103546143,2.0,0.583415985107422,0.416584014892578,222.981109619141,-0.671917140483856,159.218063354492,0.941003918647766
InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,-95.4623107910156,49.3422317504883,53.4174919128418,-90.661880493164,-0.111809693276882,0.0183328203856945,144.804534912109,-31.8270454406738,5.21850538253784,-27.1737022399902,0.0,37.0455513000488,0.336679548025131,15.1539649963379,-9.0596866607666,6.72603511810303,0.0,21.8762626647949,284.653717041016,0.192337721586227,27.6102504730225,14.0454502105713,0.0,1.0,0.0,1.48546695709229,0.0,0.340750575065613,0.659249424934387,96.9959182739258,-0.335362941026688,187.657806396484,0.173341244459152
InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,-458.957427978516,840.478942871094,160.483383178711,197.911193847656,-0.0465240217745304,0.0409754700958729,1299.43640136719,-31.3605442047119,27.620418548584,-309.370391845703,103.997955322266,58.9809608459473,0.178386002779007,46.8970680236816,-21.1392669677734,27.8389339447021,0.154283136129379,0.391177773475647,570.074096679688,0.144389986991882,293.889801025391,566.543395996094,3.0,0.845716834068298,0.43592357635498,18.6181526184082,1.0,0.646802663803101,0.353197306394577,435.991638183594,-0.680872917175293,238.080444335938,1.24686801433563
InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,-288.638488769531,709.246215820312,96.9913940429688,244.076843261719,-0.046771377325058,0.0296480432152748,997.884704589844,-27.0838146209717,17.1682376861572,-167.141342163086,80.9806365966797,44.2520523071289,0.182858094573021,46.1018600463867,-15.6833744049072,27.676139831543,0.139846473932266,2.5569269657135,498.087493896484,0.170403689146042,238.328521728516,410.701904296875,5.0,0.860153555870056,0.385845571756363,9.94157886505127,1.0,0.710749685764313,0.289250314235687,411.572479248047,-0.498453378677368,167.495651245117,1.22480618953705
InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,-732.169311523438,1402.27661132812,182.489685058594,228.9892578125,-0.0585754849016666,0.0410106964409351,2134.44580078125,-42.7239952087402,29.9125270843506,-534.032287597656,54.1086959838867,72.6365203857422,0.120415985584259,53.0148582458496,-31.1621799468994,38.4851417541504,0.0741841495037079,0.528113842010498,675.274841308594,0.133031189441681,349.510681152344,1022.79748535156,9.0,0.925815880298615,0.0,21.8177051544189,4.0,0.656974494457245,0.343025475740433,479.186401367188,-1.00381934642792,250.197143554688,1.92255032062531
InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,-170.429779052734,209.818054199219,71.3769302368164,41.3370742797852,-0.0652334094047546,0.0321433916687965,380.247833251953,-26.0321273803711,12.8271827697754,-68.0119247436523,25.8588085174561,38.8593101501465,0.363700062036514,25.3783435821533,-10.3884134292603,13.4176559448242,0.0647990927100182,4.76457166671753,373.202453613281,0.110492341220379,87.8729629516602,83.7302627563477,0.0,0.935200929641724,0.555973589420319,5.11883163452148,0.0,0.551792919635773,0.44820711016655,220.199172973633,-0.427076756954193,178.862091064453,0.525779068470001
InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,-415.584045410156,475.028778076172,187.240783691406,42.2804527282715,-0.0646680742502213,0.0503357574343681,890.612854003906,-40.9642677307129,31.8854007720947,-263.253509521484,93.2240295410156,72.8496704101562,0.231354102492332,32.4251365661621,-25.9489898681641,13.9148626327515,0.14716774225235,5.91006565093994,540.230224609375,0.202693626284599,214.023513793945,300.908996582031,3.0,0.85283225774765,1.63823139667511,20.1979427337646,1.0,0.533372938632965,0.466627061367035,337.867370605469,-0.656060099601746,295.5869140625,0.749902248382568
InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,-259.502349853516,393.590942382812,131.439208984375,118.085357666016,-0.0516145601868629,0.0349071361124516,653.093322753906,-29.685998916626,20.0767631530762,-149.252197265625,40.312858581543,49.7627601623535,0.232245922088623,40.0035171508789,-17.0738353729248,17.1944847106934,0.0700913071632385,6.7102427482605,534.834899902344,0.0737694799900055,199.355743408203,226.372955322266,1.0,0.929908692836761,2.02196383476257,11.5471048355103,0.0,0.602656543254852,0.397343456745148,346.616577148438,-0.45119246840477,228.531204223633,0.684330105781555
InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,-608.094116210938,235.857055664062,229.367126464844,-248.851989746094,-0.097192831337452,0.0313633531332016,843.951171875,-54.8369216918945,17.6954383850098,-343.091247558594,68.8345794677734,72.5323638916016,0.239022552967072,41.5647583007812,-30.9394016265869,9.07924175262451,0.122002243995667,2.89301347732544,495.372894287109,0.145342662930489,88.9629669189453,133.072311401367,0.0,0.877997756004333,3.03843712806702,9.98389911651611,2.0,0.279467672109604,0.720532357692719,157.677749633789,-1.07778453826904,406.529724121094,0.418032467365265
InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,-30.103588104248,34.2031097412109,27.3239002227783,15.4016580581665,-0.12460283190012,0.0674133151769638,64.3067016601562,-30.103588104248,16.2868099212646,-7.27291631698608,113.09733581543,46.3903961181641,1.0,3.52679300308228,-7.27291631698608,1.7532069683075,0.468125224113464,113.09733581543,128.498992919922,0.62640368938446,31.044885635376,8.26334571838379,1.0,0.531874775886536,32.6617317199707,3.93483352661133,0.0,0.531874775886536,0.468125224113464,128.498992919922,-0.12460283190012,113.09733581543,0.141571313142776
InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,-136.30046081543,410.58203125,74.0338973999023,273.348205566406,-0.0277832336723804,0.0229679755866528,546.882507324219,-15.1424598693848,12.5180406570435,-74.2866821289062,17.5490264892578,27.6605014801025,0.320509254932404,37.5894813537598,-8.25296592712402,31.0365180969238,0.0321987792849541,2.83872699737549,527.472473144531,0.218497395515442,223.014556884766,223.776031494141,2.0,0.967801213264465,0.144439846277237,6.82260179519653,0.0,0.750768303871155,0.249231725931168,409.184875488281,-0.250082701444626,135.836654663086,0.753331780433655
InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,-483.973083496094,421.750335693359,178.687072753906,-39.7271308898926,-0.0702411830425262,0.030896233394742,905.723388671875,-40.6186599731445,17.8664932250977,-279.869110107422,16.9508228302002,58.4851531982422,0.170457869768143,40.394100189209,-23.4887199401855,23.4058971405029,0.0293127819895744,0.0,561.323303222656,0.266108602285385,155.713897705078,243.887313842773,1.0,0.970687210559845,4.51075983047485,10.3317308425903,0.0,0.465650260448456,0.534349739551544,269.273498535156,-0.836926698684692,309.000640869141,0.729325950145721
InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,-91.2184295654297,80.1175003051758,62.1064529418945,-22.1290187835693,-0.0746516957879066,0.0257790964096785,171.335922241211,-25.4971084594727,8.80478954315186,-31.1554393768311,0.0,34.3018989562988,0.340854078531265,15.4007577896118,-8.70847702026367,7.39924192428589,0.0,20.9710292816162,341.547637939453,0.193016529083252,54.5483360290527,27.3639430999756,0.0,1.0,0.0,3.00725507736206,0.0,0.467604786157608,0.532395243644714,159.70930480957,-0.267073810100555,181.838333129883,0.23457196354866
InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,-216.668319702148,403.483978271484,60.1182975769043,124.959632873535,-0.072316013276577,0.0683664679527283,620.152282714844,-29.9977912902832,28.3594589233398,-89.8773422241211,112.567192077637,58.357250213623,0.186088606715202,23.8279304504395,-12.4435443878174,14.2320699691772,0.271366983652115,6.59335660934448,302.248138427734,0.126693531870842,111.953468322754,167.371353149414,6.0,0.728632986545563,5.28032541275024,11.7639389038086,5.0,0.650620818138123,0.3493792116642,269.887481689453,-0.522324740886688,144.927856445312,0.972683370113373
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,-260.341705322266,453.0673828125,129.373748779297,160.850158691406,-0.0402517542243004,0.031895786523819,713.409118652344,-23.9665412902832,18.9912624359131,-155.011627197266,46.232234954834,42.9578018188477,0.268412441015244,46.1426887512207,-14.2700624465942,30.3633117675781,0.077646940946579,2.01039361953735,549.183837890625,0.182991549372673,225.146514892578,269.763580322266,2.0,0.922353088855743,4.90593862533569,11.3077020645142,0.0,0.635073781013489,0.364926248788834,378.133117675781,-0.437243342399597,217.282943725586,0.760925769805908
InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,-500.762115478516,338.349548339844,199.955703735352,-112.036842346191,-0.110834866762161,0.0448263064026833,839.111694335938,-64.1560287475586,25.9474086761475,-289.862823486328,235.333389282227,90.1034317016602,0.197985962033272,36.9111709594727,-37.136287689209,12.1688280105591,0.406558007001877,7.82612085342407,343.509948730469,0.138943001627922,135.103912353516,195.85139465332,4.0,0.593442022800446,3.52624320983887,15.0194854736328,0.0,0.403223514556885,0.596776485443115,233.403259277344,-0.86510819196701,345.440093994141,0.584527015686035
InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,,,,,,,,,,,,,,7.51800012588501,,14.0319995880127,,,,,,,4.0,,,,0.0,,,,,,
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,-67.0573348999023,115.844749450684,33.4780349731445,80.6037673950195,-0.0537246242165565,0.0599197149276733,182.902084350586,-16.2345237731934,18.1065578460693,-20.26340675354,72.5693588256836,34.3410835266113,0.595431268215179,15.3627576828003,-4.90575361251831,6.559241771698,0.240152508020401,20.5012626647949,229.610961914062,0.35981348156929,57.8349075317383,35.0060043334961,0.0,0.759847521781921,13.7227153778076,5.47144556045532,1.0,0.633370339870453,0.36662968993187,191.392044067383,-0.221911653876305,110.788276672363,0.383363008499146
InChI%3D1S%2FCBrN%2Fc2-1-3,-18.8719444274902,50.0102233886719,22.4361610412598,129.362106323242,-0.0659473463892937,0.0598488673567772,68.8821640014648,-18.8719444274902,17.1267623901367,-5.40052509307861,149.319076538086,35.998706817627,1.0,5.90999984741211,-5.40052509307861,1.95000004768372,0.521790266036987,78.4023742675781,136.847778320312,0.996429562568665,59.4553108215332,14.3112678527832,1.0,0.478209733963013,70.6635055541992,4.9011116027832,0.0,0.726025700569153,0.27397432923317,207.76448059082,-0.0659473463892937,78.4023742675781,0.174758955836296
InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,-1049.75439453125,833.903015136719,307.097290039062,-85.0644302368164,-0.085430957376957,0.0267565008252859,1883.65734863281,-63.4176788330078,19.8620662689209,-779.2607421875,88.8935089111328,83.2797470092773,0.123779602348804,50.9133071899414,-47.0766372680664,27.1606903076172,0.119749844074249,1.28666245937347,653.433227539062,0.164221227169037,243.951675415039,619.028503417969,4.0,0.88025015592575,0.0,14.7441415786743,0.0,0.442704170942307,0.557295799255371,328.631134033203,-1.41414070129395,413.695587158203,1.12336385250092
InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,-566.726013183594,1227.478515625,345.567230224609,385.196655273438,-0.0240744799375534,0.0455765947699547,1794.20446777344,-25.1809768676758,47.6713600158691,-592.773559570312,45.3003578186035,72.8523406982422,0.199832320213318,51.3750686645508,-26.3383312225342,27.8389339447021,0.0433097779750824,2.69184184074402,1000.66107177734,0.0975745990872383,748.468078613281,1283.89514160156,1.0,0.956690192222595,0.33140766620636,49.8624038696289,0.0,0.68413519859314,0.315864771604538,715.579040527344,-0.541823089122772,330.382385253906,1.17354083061218
InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,-419.425903320312,856.419799804688,160.593338012695,239.393539428711,-0.0445614531636238,0.0385147966444492,1275.845703125,-31.1454448699951,26.9192409515381,-293.150390625,102.370971679688,58.0646858215332,0.170793071389198,49.9838600158691,-21.7685623168945,27.6121406555176,0.146467626094818,2.18393278121948,596.561462402344,0.161237567663193,327.913238525391,598.57958984375,4.0,0.853532373905182,1.88123118877411,18.8147296905518,0.0,0.671256542205811,0.328743427991867,469.162994384766,-0.60009503364563,229.769454956055,1.22532558441162
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,-39.7346878051758,105.808586120605,29.6940269470215,149.721267700195,-0.016327140852809,0.0321821495890617,145.543273925781,-5.38462972640991,10.6135520935059,-13.1043510437012,0.0,15.9981813430786,0.139904662966728,20.7479305267334,-1.77583074569702,10.9320697784424,0.0,4.71219968795776,329.796234130859,0.140554934740067,79.0715408325195,34.8952751159668,0.0,1.0,2.75489544868469,3.50030946731567,0.0,0.726990580558777,0.273009449243546,239.758758544922,-0.120482534170151,90.0374908447266,0.320830166339874
InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,-772.896850585938,1121.55029296875,336.733825683594,167.199615478516,-0.0561899244785309,0.0401240922510624,1894.44714355469,-51.0484199523926,36.4526481628418,-702.175048828125,194.139434814453,87.5010681152344,0.1882134526968,53.0266189575195,-46.3773727416992,31.2973823547363,0.213692799210548,7.82575416564941,714.358337402344,0.142104625701904,488.634307861328,1018.92590332031,3.0,0.786307215690613,0.902737736701965,33.1171493530273,3.0,0.592019855976105,0.407980173826218,537.848693847656,-0.850741684436798,370.649047851562,1.2345107793808
InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,-402.074890136719,749.064331054688,266.846160888672,263.468872070312,-0.023915147408843,0.0309740640223026,1151.13928222656,-20.9032573699951,27.073169708252,-351.437316894531,40.0258522033691,47.9764289855957,0.18506233394146,52.0762405395508,-18.2706890106201,29.7637615203857,0.0457930639386177,5.35242605209351,834.033508300781,0.0738453194499016,497.133575439453,654.726684570312,3.0,0.954206943511963,2.40303993225098,23.6635570526123,0.0,0.65071564912796,0.349284321069717,568.764099121094,-0.460008680820465,305.295227050781,0.856994867324829
InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,-770.730041503906,844.548217773438,225.240081787109,31.3986797332764,-0.0875801742076874,0.0298190843313932,1615.27819824219,-60.1729316711426,20.4875335693359,-529.538635253906,127.375549316406,80.6604614257812,0.133786827325821,48.8056869506836,-41.3424797058105,29.0723114013672,0.185391873121262,1.82503628730774,559.685546875,0.128960177302361,246.812896728516,580.256225585938,6.0,0.814608097076416,0.121668711304665,14.0761871337891,1.0,0.522849977016449,0.477150022983551,359.229888916016,-1.12177801132202,327.831207275391,1.22921848297119
InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,-511.516967773438,1277.56298828125,162.016174316406,322.321380615234,-0.0320501364767551,0.0342544354498386,1789.07995605469,-24.1264781951904,25.7858142852783,-385.05615234375,65.8776245117188,49.9122924804688,0.136676371097565,69.418586730957,-18.1617603302002,41.9154167175293,0.0875132754445076,0.537149548530579,686.895385742188,0.123581647872925,404.651000976562,961.71484375,4.0,0.912486732006073,0.0932754278182983,19.4108638763428,1.0,0.714089393615723,0.2859106361866,537.547180175781,-0.679510235786438,215.225799560547,1.6971423625946
InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,-505.970367431641,549.262145996094,160.169525146484,23.7114734649658,-0.0855490192770958,0.0476157106459141,1055.23254394531,-49.4443321228027,27.5202102661133,-292.433135986328,187.179321289062,76.9645462036133,0.190706938505173,37.2053108215332,-28.5770893096924,26.2766914367676,0.323859304189682,6.49561595916748,390.785583496094,0.280305474996567,173.873916625977,317.454254150391,5.0,0.676140666007996,0.687587916851044,15.9057159423828,2.0,0.520512878894806,0.479487091302872,300.838195800781,-0.875434398651123,277.126708984375,0.950338184833527
InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,-800.2919921875,491.488983154297,286.689392089844,-162.618026733398,-0.0910608619451523,0.0261111222207546,1291.78100585938,-61.9452171325684,17.7623977661133,-544.408020019531,42.7324600219727,79.7076110839844,0.148298472166061,50.9798965454102,-42.1389579772949,38.324104309082,0.0628176778554916,0.836227655410767,637.529235839844,0.239105775952339,176.066589355469,334.341125488281,4.0,0.937182307243347,2.10750961303711,12.0830783843994,0.0,0.380473911762238,0.619526088237762,258.821838378906,-1.17644727230072,421.439880371094,0.722499847412109
InChI%3D1S%2FC8H14N4OS%2Fc1-8%282%2C3%295-6%2813%2912%289%297%2814-4%2911-10-5%2Fh9H2%2C1-4H3,-292.681243896484,434.960388183594,95.6509246826172,95.3519592285156,-0.0504361838102341,0.0339638255536556,727.641662597656,-24.5950736999512,16.562370300293,-142.725250244141,55.4758377075195,41.1574440002441,0.185682743787766,34.1842727661133,-11.9937238693237,22.9157257080078,0.113762192428112,3.82324838638306,432.171569824219,0.158848136663437,142.149063110352,212.107299804688,5.0,0.886237800121307,0.329706937074661,8.07659721374512,3.0,0.597767293453217,0.402232676744461,291.499664306641,-0.600190341472626,196.147720336914,0.891956806182861
InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,,,,,,,,,,,,,,40.0155143737793,,15.9924840927124,,,,,,,2.0,,,,5.0,,,,,,
InChI%3D1S%2FC8H7N3O5%2Fc1-4-6%288%289%2912%292-5%2810%2813%2914%293-7%284%2911%2815%2916%2Fh2-3H%2C1H3%2C%28H2%2C9%2C12%29,-311.726806640625,174.788833618164,106.232368469238,-114.608497619629,-0.0985659137368202,0.0359982177615166,486.515625,-40.1343765258789,14.6578674316406,-126.929893493652,79.5109939575195,54.7922439575195,0.288455873727798,26.0575504302979,-16.342041015625,10.1644487380981,0.195270851254463,7.52484512329102,327.672119140625,0.183672919869423,59.5657234191895,71.1710662841797,2.0,0.804729163646698,4.27857208251953,5.9684362411499,2.0,0.359266638755798,0.640733361244202,146.287307739258,-0.765569031238556,260.895812988281,0.429263472557068
InChI%3D1S%2FC10H23O2PS2%2Fc1-6-9%284%2914-13%2811%2C12-8-3%2915-10%285%297-2%2Fh9-10H%2C6-8H2%2C1-5H3,-200.531341552734,435.686859130859,116.841293334961,225.039688110352,-0.0272226687520742,0.0195230692625046,636.218200683594,-16.5745124816895,11.8866138458252,-122.093444824219,34.8702239990234,28.4611263275146,0.297245770692825,43.9702377319336,-10.0913867950439,35.4977607727051,0.0572723001241684,2.88664054870605,573.979431152344,0.288928955793381,253.856628417969,265.267791748047,2.0,0.94272768497467,0.381998628377914,7.23716115951538,0.0,0.684807300567627,0.315192729234695,416.944671630859,-0.329361021518707,191.904983520508,0.715590178966522
InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,-578.527465820312,575.675048828125,207.535980224609,-1.59021854400635,-0.0714441761374474,0.0447537936270237,1154.20251464844,-45.9719085693359,28.7975521087646,-372.262847900391,107.903739929199,74.7694625854492,0.199650287628174,44.4695167541504,-29.5813674926758,20.9144840240479,0.16769140958786,6.93669271469116,535.562438964844,0.164366856217384,206.512725830078,370.427429199219,5.0,0.83230859041214,0.132191672921181,18.5302505493164,2.0,0.498764336109161,0.501235663890839,320.937957763672,-0.899079918861389,322.528198242188,0.894647002220154
InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,-157.101181030273,441.110260009766,53.0331916809082,213.348236083984,-0.0724431499838829,0.0425775237381458,598.21142578125,-32.5543365478516,19.1333904266357,-70.5977630615234,122.10311126709,51.6877288818359,0.261304616928101,29.7375164031982,-14.6291942596436,24.6104831695557,0.271715998649597,12.3754787445068,327.274597167969,0.164815425872803,148.907135009766,198.225112915039,4.0,0.728284001350403,3.96326160430908,8.59811878204346,1.0,0.737381875514984,0.262618154287338,331.362976074219,-0.349597156047821,118.014739990234,0.981602430343628
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,-61.3177642822266,120.032844543457,26.827033996582,91.1975860595703,-0.0573814325034618,0.0442513041198254,181.350601196289,-16.1630783081055,12.4646129608154,-17.2718563079834,35.7257995605469,28.6276912689209,0.413182497024536,14.3807582855225,-4.5527811050415,10.8192415237427,0.126832127571106,4.73382997512817,245.952041625977,0.206047922372818,52.5153770446777,33.8105926513672,2.0,0.873167872428894,1.34782528877258,3.51100516319275,1.0,0.661882758140564,0.338117212057114,186.437713623047,-0.21768756210804,95.2401275634766,0.426135182380676
InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,-269.247009277344,506.558868408203,74.8620758056641,142.06867980957,-0.0629272758960724,0.0604629069566727,775.805908203125,-29.2261028289795,28.0815467834473,-125.049774169922,91.685417175293,57.3076515197754,0.166862040758133,33.1018943786621,-13.5738458633423,17.05810546875,0.197409600019455,4.64911031723022,372.757141113281,0.113383643329144,140.844818115234,235.267486572266,5.0,0.802590429782867,2.56596899032593,13.0422658920288,5.0,0.652945399284363,0.34705463051796,303.255615234375,-0.579720854759216,161.186935424805,1.09068143367767
InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,-684.221557617188,1194.94763183594,334.248504638672,260.400268554688,-0.0384512096643448,0.0202161855995655,1879.16918945312,-36.8408241271973,19.3695049285889,-655.5654296875,88.8731842041016,56.2103271484375,0.160772353410721,69.9333038330078,-35.2978782653809,51.6626930236816,0.0927580147981644,0.0274716839194298,869.245483398438,0.13330814242363,583.742858886719,1144.90161132812,4.0,0.907242000102997,0.398274302482605,18.5582828521729,0.0,0.635891437530518,0.36410853266716,609.259460449219,-0.714130282402039,348.859191894531,1.24718129634857
InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,-336.880310058594,59.600944519043,171.540283203125,-314.232788085938,-0.107067659497261,0.0170113425701857,396.481262207031,-48.1077346801758,7.64355134963989,-151.36735534668,0.0,55.7512855529785,0.143447697162628,24.1639995574951,-21.6158084869385,3.35599994659424,0.0,5.79693746566772,449.320861816406,0.203607723116875,30.348949432373,26.7799472808838,0.0,1.0,1.10134840011597,3.43440723419189,0.0,0.150324746966362,0.849675238132477,67.5440444946289,-0.749754428863525,381.776824951172,0.13264673948288
InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,-430.859527587891,692.941528320312,143.882125854492,142.86572265625,-0.0571429766714573,0.0498020127415657,1123.80102539062,-35.0060539245605,30.5089435577393,-263.946533203125,121.238708496094,65.5149993896484,0.177508667111397,44.2058944702148,-21.4448699951172,23.2341041564941,0.197906941175461,6.70831060409546,491.365936279297,0.153090953826904,231.402328491211,424.499206542969,5.0,0.802093088626862,1.09770691394806,18.689920425415,3.0,0.616605162620544,0.383394837379456,377.735198974609,-0.70332396030426,234.86946105957,1.13113987445831
InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,-369.864501953125,199.780044555664,188.199493408203,-160.74983215332,-0.0955814942717552,0.0369753465056419,569.64453125,-51.4592781066895,19.9068298339844,-199.128082275391,77.7491226196289,71.3661041259766,0.343726724386215,33.9695510864258,-27.7047061920166,11.6684494018555,0.144412785768509,14.6932096481323,460.632049560547,0.255542010068893,101.654808044434,107.557823181152,1.0,0.855587244033813,8.94457054138184,10.7174634933472,0.0,0.3507100045681,0.649289965629578,188.815673828125,-0.686993718147278,349.565521240234,0.371075451374054
InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,-193.316024780273,763.172058105469,86.7957992553711,390.427886962891,-0.0200848337262869,0.0303749833256006,956.488098144531,-13.1620483398438,19.9054164886475,-126.684379577637,26.3273639678955,33.0674667358398,0.201108053326607,47.5854454040527,-8.6253890991211,39.260555267334,0.0401746556162834,0.378003716468811,628.995361328125,0.269239515066147,342.652069091797,500.123992919922,3.0,0.959825336933136,0.0,13.0444717407227,1.0,0.797889769077301,0.202110216021538,522.875305175781,-0.294993609189987,132.447418212891,1.16457438468933
InChI%3D1S%2FC26H22ClF3N2O3%2Fc1-16%282%2924%2832-22-12-11-18%2814-21%2822%2927%2926%2828%2C29%2930%2925%2833%2935-23%2815-31%2917-7-6-10-20%2813-17%2934-19-8-4-3-5-9-19%2Fh3-14%2C16%2C23-24%2C32H%2C1-2H3,-1070.30920410156,1094.86352539062,319.154327392578,9.11229610443115,-0.0718805864453316,0.0296071786433458,2165.17260742188,-57.7568664550781,23.7897052764893,-860.005554199219,99.471092224121,81.5465698242188,0.114997953176498,68.8864440917969,-46.4082984924316,34.1895523071289,0.123795501887798,1.15935397148132,704.040283203125,0.154644533991814,326.476165771484,879.735229492188,4.0,0.876204490661621,0.0,19.1152973175049,1.0,0.505670309066772,0.494329690933228,406.311828613281,-1.33203983306885,397.199523925781,1.36259865760803
InChI%3D1S%2FC22H26O3%2Fc1-15%282%2910-19-20%2822%2819%2C3%294%2921%2823%2925-14-17-12-18%2824-13-17%2911-16-8-6-5-7-9-16%2Fh5-10%2C12-13%2C19-20H%2C11%2C14H2%2C1-4H3,-354.9453125,908.306396484375,153.006744384766,323.249786376953,-0.0358522348105907,0.0299303736537695,1263.25170898438,-26.4567050933838,22.086742401123,-261.927429199219,62.9315986633301,48.5434455871582,0.220047265291214,61.1297912597656,-19.5233917236328,37.5862083435059,0.0852804034948349,4.38042068481445,675.005798339844,0.155232846736908,391.544860839844,670.273254394531,3.0,0.914719581604004,0.644406020641327,16.2986335754395,0.0,0.719022512435913,0.280977487564087,530.593566894531,-0.480996489524841,207.343811035156,1.23087191581726
InChI%3D1S%2FC15H13N3O3S%2Fc1-21-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2922%2820%2910-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,-505.590057373047,821.882263183594,170.717178344727,159.519989013672,-0.0577604547142982,0.0486886128783226,1327.47229003906,-38.6707572937012,32.5971412658691,-338.493713378906,139.300384521484,71.2678985595703,0.164231076836586,45.0078964233398,-25.8901634216309,25.3321056365967,0.208065569400787,3.58266973495483,530.201965332031,0.141639798879623,277.516174316406,550.252075195312,6.0,0.791934430599213,2.42763757705688,21.8238620758057,3.0,0.619133234024048,0.38086673617363,414.511169433594,-0.755172967910767,254.991165161133,1.2276017665863
InChI%3D1S%2FC10H10ClNO2%2Fc1-7%2813%2912-9-4-2-8%283-5-9%2910%2814%296-11%2Fh2-5H%2C6H2%2C1H3%2C%28H%2C12%2C13%29,-234.793060302734,321.273498535156,90.0404281616211,71.8175582885742,-0.0849275812506676,0.0407958924770355,556.066528320312,-39.2182579040527,18.8389186859131,-108.423843383789,98.1453170776367,58.0571784973145,0.289340764284134,29.1519298553467,-18.1103916168213,13.630069732666,0.212534800171852,9.02290630340576,363.639373779297,0.182179838418961,123.204681396484,148.359176635742,3.0,0.787465214729309,2.24481654167175,8.69952487945557,1.0,0.577760875225067,0.422239124774933,266.801116943359,-0.508446991443634,194.98356628418,0.695721387863159
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,-275.79541015625,264.549224853516,115.136528015137,-9.88515186309814,-0.0717399418354034,0.0357423238456249,540.344604492188,-34.0729293823242,16.9758396148682,-130.989196777344,77.5330047607422,51.048770904541,0.294774770736694,29.869930267334,-16.1829605102539,15.0720701217651,0.163244336843491,10.342456817627,397.417633056641,0.19381158053875,110.441566467285,125.647811889648,3.0,0.836755633354187,4.28322172164917,8.06268501281738,1.0,0.489593505859375,0.510406494140625,232.532730102539,-0.580682277679443,242.417892456055,0.557003617286682
InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,-144.99299621582,395.654510498047,68.3305435180664,234.02619934082,-0.0222100559622049,0.0358362346887589,540.647521972656,-11.2109050750732,18.0889530181885,-73.1876907348633,34.9548988342285,29.2998580932617,0.211505696177483,37.94189453125,-5.65889596939087,19.6981048583984,0.0692495554685593,1.38291728496552,469.812194824219,0.191964387893677,186.459274291992,199.71337890625,3.0,0.93075042963028,1.5877366065979,9.13070774078369,1.0,0.731816053390503,0.268183976411819,369.396636962891,-0.287247329950333,135.37043762207,0.783835828304291
InChI%3D1S%2FC14H20ClNO2%2Fc1-4-12-8-6-7-11%283%2914%2812%2916%2810-18-5-2%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,-243.083343505859,483.017333984375,89.8315200805664,171.170974731445,-0.0478819571435452,0.0288572274148464,726.100646972656,-24.803165435791,14.9482316970825,-125.918746948242,36.2535934448242,39.7513961791992,0.260256469249725,42.8598594665527,-12.8481998443604,27.1381397247314,0.0699867606163025,2.61636853218079,481.752899169922,0.163890078663826,178.49919128418,250.206100463867,3.0,0.930013239383698,0.0,7.74328088760376,0.0,0.665220856666565,0.334779113531113,344.588745117188,-0.469266980886459,173.417755126953,0.93245416879654
InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,-139.421569824219,465.88916015625,46.9816780090332,243.58479309082,-0.0486094057559967,0.0474544912576675,605.310729980469,-21.9537525177002,21.4321517944336,-62.9677886962891,88.4177017211914,43.3859062194824,0.259790599346161,30.7391014099121,-9.9151029586792,17.8808975219727,0.195772081613541,6.59210014343262,363.218200683594,0.163485750555992,156.993316650391,210.41227722168,3.0,0.804227888584137,3.47920727729797,9.67952919006348,2.0,0.769669413566589,0.230330571532249,347.6103515625,-0.308703482151031,104.02555847168,1.03155922889709
InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,-157.681045532227,82.4386978149414,51.0220108032227,-87.3448791503906,-0.118918165564537,0.0297390017658472,240.119750976562,-33.1475296020508,8.28951930999756,-43.9523887634277,91.6397705078125,41.4370498657227,0.381202846765518,13.911171913147,-9.23962020874023,6.17082786560059,0.328761547803879,8.76097297668457,187.102584838867,0.356867551803589,26.6752910614014,22.9791564941406,2.0,0.671238481998444,1.01007032394409,2.31064033508301,1.0,0.343323260545731,0.656676709651947,95.6987380981445,-0.565687417984009,183.04362487793,0.295752316713333
InChI%3D1S%2FC12H14Cl3O4P%2Fc1-3-17-20%2816%2C18-4-2%2919-12%288-13%2910-6-5-9%2814%297-11%2810%2915%2Fh5-8H%2C3-4H2%2C1-2H3,-561.290954589844,784.32666015625,292.946533203125,138.90364074707,-0.0460488498210907,0.0336190760135651,1345.61755371094,-38.5904426574707,28.173885345459,-470.380187988281,52.7085189819336,66.7643280029297,0.176493629813194,43.8331031799316,-32.3400535583496,30.7508983612061,0.0628955364227295,3.15654039382935,785.32421875,0.285794585943222,409.352325439453,657.291381835938,4.0,0.93710446357727,3.32721996307373,23.6106376647949,0.0,0.582874834537506,0.417125165462494,488.468200683594,-0.669772148132324,349.564544677734,0.935914099216461
InChI%3D1S%2FC12H13N5O6S2%2Fc1-6-13-10%2816-12%2814-6%2923-3%2915-11%2819%2917-25%2820%2C21%297-4-5-24-8%287%299%2818%2922-2%2Fh4-5H%2C1-3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%2C19%29,-614.491088867188,1565.36450195312,157.267150878906,325.814239501953,-0.0646257922053337,0.0427688620984554,2179.85571289062,-48.2704086303711,31.9449920654297,-458.976715087891,165.937805175781,80.2154006958008,0.120742648839951,51.2346534729004,-36.0542144775391,41.123348236084,0.222162261605263,1.27572560310364,580.98388671875,0.0951560586690903,400.624877929688,1169.20471191406,11.0,0.777837753295898,0.553618013858795,23.8604068756104,4.0,0.718104660511017,0.281895309686661,536.367980957031,-0.82269811630249,210.553726196289,2.09575438499451
InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,-467.107879638672,769.556457519531,96.7209854125977,123.759170532227,-0.0928866118192673,0.0501969642937183,1236.66442871094,-47.0035667419434,25.401252746582,-236.371383666992,187.077926635742,72.4048156738281,0.142010137438774,42.8522758483887,-23.7852916717529,24.1697254180908,0.369696080684662,1.88868224620819,318.953735351562,0.117212854325771,159.347045898438,389.419952392578,7.0,0.630303919315338,0.353873878717422,12.8538379669189,3.0,0.62228399515152,0.377715975046158,314.895416259766,-0.923080384731293,191.136245727539,1.52076745033264
InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,-209.983123779297,540.161376953125,84.7506408691406,242.189483642578,-0.0310264639556408,0.0276615303009748,750.144470214844,-17.071985244751,15.2204656600952,-115.541007995605,26.9410057067871,32.2924499511719,0.286376029253006,34.6754455566406,-9.39368057250977,27.8825531005859,0.0489623248577118,2.73214745521545,523.298461914062,0.154194787144661,218.01286315918,297.218109130859,3.0,0.951037645339966,0.0,8.37490177154541,1.0,0.720076441764832,0.279923588037491,396.214477539062,-0.381621330976486,154.025009155273,0.98168408870697
InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,-3472.57788085938,5403.6015625,1013.61596679688,350.175170898438,-0.0528375990688801,0.0378340668976307,8876.1796875,-85.0485382080078,60.8985252380371,-5589.5361328125,280.616241455078,145.947067260742,0.0711168125271797,110.226028442383,-136.895950317383,68.7759704589844,0.174336791038513,1.03089094161987,1329.00524902344,0.0518570058047771,1577.26550292969,8697.75390625,14.0,0.825663208961487,0.273979932069778,98.023582458496,7.0,0.608775615692139,0.391224384307861,979.898376464844,-2.15738773345947,629.723205566406,3.35706353187561
InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,-676.739379882812,1349.18933105469,363.539276123047,346.268341064453,-0.0270744673907757,0.0180654879659414,2025.9287109375,-28.2446975708008,18.8463268280029,-705.989868164062,46.7587928771973,47.0910224914551,0.174398750066757,91.6392364501953,-29.4655075073242,61.6367645263672,0.0448214896023273,0.293034046888351,996.4638671875,0.135615482926369,724.774291992188,1407.5048828125,1.0,0.955178499221802,0.0767686367034912,19.6609153747559,0.0,0.665960907936096,0.334039092063904,694.745483398438,-0.648700833320618,348.477142333984,1.29328989982605
InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,-351.534545898438,1062.41369628906,143.918594360352,382.519378662109,-0.0250612013041973,0.0345646776258945,1413.9482421875,-19.0674705505371,26.298059463501,-267.460235595703,40.3632659912109,45.3655319213867,0.166080102324486,44.2586517333984,-14.5072231292725,37.4453468322754,0.0530511848628521,1.60812270641327,720.473022460938,0.159015119075775,434.953216552734,808.322814941406,6.0,0.946948826313019,0.875987589359283,20.0085182189941,2.0,0.751380860805511,0.248619109392166,571.677795410156,-0.462037056684494,189.158432006836,1.39637625217438
InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,-194.308746337891,159.090759277344,72.4459991455078,-36.1736793518066,-0.0996629074215889,0.0598866753280163,353.399505615234,-36.1765823364258,21.7382297515869,-70.5320281982422,174.013809204102,57.9148139953613,0.266473144292831,19.1531715393066,-13.1317176818848,8.2048282623291,0.479390829801559,13.2956695556641,188.975631713867,0.309746861457825,59.3153343200684,57.7482643127441,3.0,0.520609200000763,3.08793520927429,7.89074802398682,0.0,0.450172543525696,0.549827456474304,163.40788269043,-0.535301387310028,199.581558227539,0.438279300928116
InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,-111.72151184082,83.8003234863281,83.1261444091797,-54.4674110412598,-0.0598486661911011,0.0286812502890825,195.521835327148,-22.8271942138672,10.9394655227661,-42.6122894287109,0.0,33.766658782959,0.254386872053146,18.1111717224121,-8.70664024353027,6.048828125,0.0,18.10622215271,381.415252685547,0.246834740042686,62.3514442443848,31.9627208709717,0.0,1.0,1.44384729862213,4.17247915267944,0.0,0.428598284721375,0.571401715278625,163.473922729492,-0.29291307926178,217.941329956055,0.219708889722824
InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,-590.038208007812,628.905029296875,261.563568115234,23.4388084411621,-0.0405332148075104,0.0280699487775564,1218.94323730469,-29.7955455780029,20.6339282989502,-433.730987548828,39.6487579345703,50.4294738769531,0.232919707894325,47.3514442443848,-21.9023971557617,26.450553894043,0.0539373084902763,2.30175137519836,695.440856933594,0.127043545246124,278.793212890625,462.301544189453,4.0,0.946062684059143,0.421569496393204,15.1677875518799,3.0,0.515942811965942,0.484057188034058,379.264221191406,-0.802675187587738,355.825408935547,0.855548739433289
InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,-138.524505615234,523.883850097656,69.3310165405273,334.968109130859,-0.0364110954105854,0.0413336418569088,662.408325195312,-20.9651107788086,23.7994575500488,-79.7608871459961,101.864486694336,44.7645683288574,0.282865166664124,32.0658950805664,-12.0714797973633,19.634105682373,0.176912873983383,9.87626266479492,473.924530029297,0.246237322688103,262.201995849609,301.646545410156,2.0,0.823087155818939,2.276686668396,13.7034664154053,1.0,0.79087746143341,0.209122523665428,455.378570556641,-0.240582048892975,120.410453796387,0.90985381603241
InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,-578.620971679688,783.594177246094,188.734649658203,100.30046081543,-0.0642839148640633,0.0309470351785421,1362.21520996094,-42.8503036499023,20.62864112854,-385.696563720703,114.686645507812,63.4789428710938,0.151633962988853,64.3554458618164,-28.5631084442139,29.9205532073975,0.172052606940269,2.12031626701355,551.892272949219,0.132530823349953,255.592819213867,522.327392578125,3.0,0.82794737815857,0.22506745159626,13.750617980957,0.0,0.575235247612,0.424764752388,383.439697265625,-0.868045687675476,283.139251708984,1.17554593086243
InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,-178.895401000977,233.30891418457,64.4550857543945,50.8720893859863,-0.10318149626255,0.0749767050147057,412.204315185547,-39.763729095459,28.8942642211914,-68.9420928955078,181.745391845703,68.6579895019531,0.300515115261078,15.7367582321167,-15.3240079879761,15.4172420501709,0.47160467505455,6.75252199172974,203.631164550781,0.292862862348557,84.0599975585938,89.9117813110352,3.0,0.528395295143127,9.13146018981934,11.1351718902588,2.0,0.566003084182739,0.433996915817261,218.124313354492,-0.464209347963333,167.252227783203,0.605405032634735
InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,-226.215072631836,479.531524658203,126.030067443848,225.068801879883,-0.022285345941782,0.0228009726852179,705.74658203125,-13.9739789962769,14.2973022460938,-141.847686767578,4.29887676239014,28.2712802886963,0.285534173250198,47.7230682373047,-8.76235389709473,33.2229347229004,0.00685573928058147,0.146370410919189,622.7490234375,0.198510691523552,267.158996582031,300.689208984375,1.0,0.993144273757935,0.174969911575317,8.96509265899658,0.0,0.679467022418976,0.320533007383347,426.058349609375,-0.360762029886246,200.989547729492,0.764744639396667
InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,-329.674774169922,341.779663085938,69.3846893310547,6.77707004547119,-0.142742201685905,0.0784286633133888,671.454467773438,-53.6598701477051,29.4830265045166,-123.931854248047,286.929748535156,83.1428985595703,0.185113176703453,19.3543434143066,-20.1719017028809,18.8016567230225,0.763270199298859,6.62666940689087,88.991828918457,0.181984648108482,71.9323348999023,128.482345581055,6.0,0.236729770898819,0.360908210277557,11.0833053588867,4.0,0.509013950824738,0.490986049175262,191.349319458008,-0.876977503299713,184.572250366211,0.909178137779236
InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,-318.387512207031,278.208892822266,192.592529296875,-40.4572601318359,-0.0545152388513088,0.0281864423304796,596.596435546875,-32.7491416931152,16.9325466156006,-191.266128540039,99.2382888793945,49.6816902160645,0.362886160612106,28.5391025543213,-19.6735153198242,15.3048982620239,0.165195137262344,11.6780824661255,501.495452880859,0.219309434294701,168.288497924805,167.129470825195,0.0,0.834804892539978,4.66721391677856,10.1719522476196,2.0,0.466326802968979,0.533673226833344,280.138244628906,-0.529997706413269,320.595489501953,0.463115155696869
InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,-154.552871704102,169.305267333984,55.3026733398438,15.5067129135132,-0.0712477490305901,0.0493197441101074,323.858123779297,-24.2539844512939,16.789306640625,-52.6125068664551,41.7046432495117,41.0432891845703,0.317841172218323,20.1315517425537,-8.25648212432861,7.58844900131226,0.122510261833668,7.04897975921631,298.712890625,0.152903541922569,60.581428527832,57.6344833374023,2.0,0.877489745616913,1.00019085407257,5.71537399291992,2.0,0.522776007652283,0.477223992347717,177.962127685547,-0.454009711742401,162.455413818359,0.497345894575119
InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,-413.956176757812,281.703887939453,217.252349853516,-114.87084197998,-0.0817791074514389,0.0418308340013027,695.660095214844,-49.4135360717773,25.2755222320557,-250.125503540039,69.3977966308594,74.6890563964844,0.198216676712036,36.1203422546387,-29.8572311401367,17.9776554107666,0.11485293507576,6.24335432052612,534.834045410156,0.262347221374512,147.843734741211,170.214447021484,2.0,0.885147035121918,9.94300556182861,15.272274017334,0.0,0.404944717884064,0.595055282115936,244.68049621582,-0.685095012187958,359.551330566406,0.466218203306198
InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,,,,,,,,,,,,,,55.3830337524414,,47.8105545043945,,,,,,,0.0,,,,0.0,,,,,,
InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,-353.981597900391,571.266784667969,197.542098999023,168.748687744141,-0.0235251765698195,0.0227655731141567,925.248413085938,-16.904468536377,16.3586406707764,-254.360305786133,13.1002779006958,33.263111114502,0.287156075239182,50.6206169128418,-12.1470317840576,32.2553825378418,0.0182310566306114,1.51290762424469,705.468994140625,0.0722443535923958,318.799713134766,410.494750976562,2.0,0.98176896572113,0.0,11.7548170089722,0.0,0.617419898509979,0.382580101490021,443.658996582031,-0.492620021104813,274.910308837891,0.795005857944489
InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,-223.423065185547,154.16178894043,177.930709838867,-100.587646484375,-0.0122147714719176,0.0169048793613911,377.584869384766,-6.69813776016235,9.27002334594727,-122.517112731934,1.5904313325882,15.9681615829468,0.389582335948944,32.361515045166,-3.673015832901,21.6384830474854,0.00290032173506916,0.481914192438126,546.773315429688,0.156112372875214,122.772094726562,84.536735534668,2.0,0.997099697589874,0.584233283996582,5.08334493637085,0.0,0.408283829689026,0.591716170310974,223.888061523438,-0.407435864210129,324.475708007812,0.281130522489548
InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,-127.33277130127,509.117004394531,45.9657821655273,287.529998779297,-0.0331603549420834,0.0436260402202606,636.449768066406,-15.8945579528809,20.9110145568848,-61.0336685180664,80.3045654296875,36.8055725097656,0.24507962167263,36.9262733459473,-7.61864519119263,24.893726348877,0.167537078261375,5.50689601898193,399.019561767578,0.213337615132332,183.785842895508,244.03205871582,3.0,0.832462906837463,0.925866842269897,10.023154258728,1.0,0.799932718276978,0.200067281723022,383.427062988281,-0.265650659799576,95.897071838379,1.06215596199036
InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,-252.526153564453,218.743270874023,78.4960021972656,-27.4367561340332,-0.0946730375289917,0.0616195015609264,471.269439697266,-36.2352714538574,23.584321975708,-96.6521682739258,135.255874633789,59.8195953369141,0.266094893217087,21.7287578582764,-13.8687314987183,8.11324214935303,0.353387296199799,7.20675468444824,247.485321044922,0.237287178635597,67.9948272705078,83.7220611572266,3.0,0.646612703800201,3.43268656730652,9.02669143676758,2.0,0.464157551527023,0.535842418670654,177.652221679688,-0.659783065319061,205.088973999023,0.571517467498779
InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,-362.457489013672,550.538024902344,150.201583862305,126.71216583252,-0.0520615130662918,0.0346226133406162,912.995544433594,-32.0228385925293,21.2962379455566,-222.946228027344,27.7262077331543,53.3190765380859,0.247503951191902,44.0042724609375,-19.6971263885498,25.0737266540527,0.0450762137770653,3.11549520492554,587.369995117188,0.0831072181463242,228.141754150391,338.633850097656,3.0,0.954923808574677,1.74657678604126,13.099235534668,1.0,0.603001892566681,0.396998107433319,370.904174804688,-0.589269578456879,244.192016601562,0.895043790340424
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,-33.4741859436035,38.0868453979492,49.0724143981934,20.877420425415,-0.0530903302133083,0.0275636222213507,71.5610275268555,-17.1956043243408,8.92767333984375,-10.8420648574829,0.0,26.1232776641846,0.631549954414368,7.70037889480591,-5.56954145431519,3.69962096214294,0.0,52.8239517211914,323.893341064453,0.369666755199432,55.83447265625,12.3360748291016,0.0,1.0,10.6474771499634,2.89161396026611,0.0,0.532228827476501,0.467771142721176,172.385375976562,-0.103349409997463,151.507949829102,0.117590703070164
InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,-135.361373901367,126.450759887695,85.9835205078125,-13.8794584274292,-0.0442755818367004,0.0302119590342045,261.812133789062,-18.0559101104736,12.3206615447998,-55.2013702392578,0.0,30.3765716552734,0.197343394160271,24.9715518951416,-7.36333465576172,8.90844917297363,0.0,9.40807342529297,407.807434082031,0.208939373493195,80.323371887207,51.5675621032715,0.0,1.0,1.14332985877991,5.02445697784424,0.0,0.482982814311981,0.517017185688019,196.963989257812,-0.331924736499786,210.843444824219,0.310074687004089
InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,-234.279327392578,386.634979248047,84.8892440795898,116.386367797852,-0.0513994991779327,0.0531082823872566,620.914306640625,-24.3800201416016,25.1905364990234,-111.124328613281,81.2895126342773,49.570556640625,0.256106972694397,29.94313621521,-11.5640306472778,15.4188632965088,0.171379685401917,4.71168899536133,393.034576416016,0.168443113565445,140.094100952148,183.390289306641,5.0,0.828620314598083,5.842848777771,11.9484786987305,2.0,0.622686564922333,0.37731346487999,295.355224609375,-0.493922472000122,178.968856811523,0.815128326416016
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,-246.523635864258,92.1445083618164,147.011260986328,-204.855407714844,-0.091426931321621,0.0341731496155262,338.668151855469,-41.087272644043,15.3574180603027,-110.787750244141,0.0,56.4446907043457,0.16666667163372,23.6399993896484,-18.4646244049072,2.51999998092651,0.0,9.8576192855835,449.400115966797,0.16666667163372,54.9492111206055,41.4097518920898,0.0,1.0,0.849113583564758,6.90162563323975,0.0,0.272079050540924,0.727920949459076,122.272354125977,-0.548561573028564,327.127746582031,0.205038905143738
InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,-1316.60852050781,1516.68188476562,309.711029052734,57.6492576599121,-0.0898140668869019,0.0466850437223911,2833.29028320312,-73.3229522705078,38.1130142211914,-1074.86071777344,194.806442260742,111.435966491699,0.0964939370751381,49.543514251709,-59.8598289489746,35.7324829101562,0.238620519638062,2.10499691963196,621.579528808594,0.101156875491142,356.775085449219,1238.19787597656,9.0,0.761379480361938,0.171787366271019,31.114933013916,2.0,0.535307586193085,0.464692413806915,437.017639160156,-1.61272799968719,379.368377685547,1.85780000686646
InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,-1405.66735839844,1015.95361328125,619.520812988281,-166.256759643555,-0.0688302218914032,0.056813683360815,2421.62109375,-71.1080703735352,58.6938629150391,-1452.18627929688,212.870895385742,129.801940917969,0.13219778239727,60.5060653686523,-73.461311340332,30.2499332427979,0.206051856279373,2.40949940681458,820.222900390625,0.184516087174416,447.761962890625,1049.57543945312,3.0,0.793948113918304,12.6268539428711,60.6362648010254,0.0,0.419534534215927,0.580465495586395,433.418518066406,-1.36063873767853,599.67529296875,0.98340892791748
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,-80.508041381836,60.1124267578125,70.0765533447266,-50.7433662414551,-0.059131383895874,0.02847545966506,140.620468139648,-20.6875495910645,9.96234893798828,-28.1663303375244,0.0,30.6498985290527,0.324440598487854,17.5871715545654,-7.23769092559814,5.21282815933228,0.0,23.2880554199219,349.857360839844,0.180951297283173,52.3236122131348,21.0307731628418,0.0,1.0,0.921889185905457,3.48540091514587,0.0,0.427479922771454,0.572520077228546,149.556991577148,-0.23011676967144,200.300354003906,0.171819821000099
InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,-414.636505126953,212.540512084961,143.559051513672,-150.156509399414,-0.110353901982307,0.0263435188680887,627.177001953125,-51.4238128662109,12.2758159637451,-193.216461181641,115.665618896484,63.6996269226074,0.245290100574493,29.4535503387451,-23.9629802703857,11.786449432373,0.248214825987816,0.461048513650894,350.324371337891,0.214238375425339,73.5876159667969,99.041748046875,2.0,0.751785159111023,0.323400378227234,5.72040748596191,1.0,0.33888441324234,0.66111558675766,157.916732788086,-0.889797031879425,308.0732421875,0.456105321645737
InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,-593.681091308594,817.516723632812,197.212554931641,108.599021911621,-0.0600459724664688,0.0319631509482861,1411.19775390625,-41.1119918823242,21.8843784332275,-406.478759765625,107.044540405273,62.9963684082031,0.161188200116158,52.3634796142578,-28.1483631134033,28.3505191802979,0.156343519687653,0.959405541419983,577.630676269531,0.141150578856468,271.567626953125,559.733459472656,4.0,0.843656480312347,0.18643781542778,14.9836921691895,0.0,0.579306960105896,0.420693039894104,396.637145996094,-0.867098808288574,288.038116455078,1.1940211057663
InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,-26.2776584625244,158.302474975586,15.477915763855,235.844635009766,-0.0147376181557775,0.0390850305557251,184.580123901367,-4.85940027236938,12.8874158859253,-8.66447067260742,8.98299121856689,17.7468166351318,0.58500200510025,20.3283081054688,-1.60227870941162,13.5516910552979,0.0272436700761318,5.25506830215454,320.744659423828,0.211803749203682,93.2424087524414,52.1967010498047,1.0,0.972756326198578,5.46333122253418,4.2493371963501,1.0,0.857635498046875,0.142364501953125,282.7861328125,-0.079695038497448,46.9415130615234,0.48010066151619
InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,-502.506408691406,386.926483154297,230.382949829102,-82.9812927246094,-0.0726997181773186,0.0360083691775799,889.432922363281,-46.4241218566895,22.9939918518066,-320.887329101562,96.2568664550781,69.4181137084961,0.217134490609169,27.2959308624268,-29.6452178955078,18.0040702819824,0.150737315416336,12.6559791564941,542.316711425781,0.2974873483181,177.393280029297,247.081039428711,4.0,0.849262654781342,0.418693661689758,14.6833562850952,3.0,0.435026049613953,0.564973950386047,277.796142578125,-0.786920130252838,360.777435302734,0.605923116207123
InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,-215.2841796875,399.422332763672,73.4163665771484,137.151397705078,-0.0790180712938309,0.039303932338953,614.706481933594,-36.1785125732422,17.9953498840332,-98.5681076049805,130.851028442383,54.1738624572754,0.234716936945915,27.4759292602539,-16.5643730163574,16.6800708770752,0.285793840885162,5.02672290802002,327.000091552734,0.218195930123329,136.211288452148,182.875961303711,4.0,0.714206159114838,1.22829222679138,8.23919105529785,0.0,0.649777293205261,0.350222706794739,297.501251220703,-0.470205634832382,160.349868774414,0.87238472700119
InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,-923.223266601562,596.891723632812,277.144378662109,-145.017532348633,-0.0937147587537766,0.0310362260788679,1520.11499023438,-63.3061447143555,20.965576171875,-623.655334472656,116.102493286133,84.2717208862305,0.152720645070076,46.8309288024902,-42.7645378112793,25.929069519043,0.171871408820152,3.98396849632263,559.4169921875,0.185181498527527,179.182220458984,403.212005615234,4.0,0.828128576278687,0.0,14.162654876709,1.0,0.392662227153778,0.607337772846222,265.2509765625,-1.36668634414673,410.268524169922,0.883603990077972
InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,-320.053741455078,947.764343261719,121.40242767334,343.346954345703,-0.021819518879056,0.0361689664423466,1267.81811523438,-15.1312875747681,25.0822677612305,-221.94921875,23.3241901397705,40.2135543823242,0.20518159866333,65.0762023925781,-10.4931669235229,36.357795715332,0.0336337946355343,0.771320760250092,670.150634765625,0.0453237965703011,359.504913330078,657.250732421875,1.0,0.966366231441498,0.136835739016533,17.3939208984375,0.0,0.747555434703827,0.252444535493851,518.410888671875,-0.461521804332733,175.063934326172,1.36668884754181
InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,-212.188720703125,84.8960952758789,93.8738021850586,-155.336700439453,-0.0923226177692413,0.0279187709093094,297.084808349609,-33.4702835083008,10.1215629577637,-76.9260787963867,17.9659824371338,43.5918464660645,0.365066587924957,21.3911724090576,-12.1341876983643,5.80882787704468,0.0495563931763172,6.55878019332886,344.570129394531,0.15909019112587,37.5586395263672,30.7779026031494,1.0,0.950443625450134,1.05066609382629,3.6694324016571,1.0,0.285763829946518,0.714236199855804,103.599708557129,-0.585289895534515,258.936401367188,0.234172791242599
InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,-634.50146484375,1247.11096191406,138.396865844727,208.576522827148,-0.074732780456543,0.0486746430397034,1881.61242675781,-47.8765716552734,31.182767868042,-406.485015869141,176.083450317383,79.0593414306641,0.113970197737217,53.0762748718262,-30.6714935302734,37.4797248840332,0.274856895208359,3.86243271827698,464.553344726562,0.0998442396521568,272.018676757812,798.945190429688,9.0,0.725143074989319,0.207237794995308,19.9768295288086,2.0,0.662788450717926,0.337211579084396,424.606658935547,-0.99042308330536,216.030151367188,1.94667387008667
InChI%3D1S%2FCClN%2Fc2-1-3,-38.8036727905273,19.051441192627,31.7725219726562,-74.307861328125,-0.0789391025900841,0.0875321328639984,57.8551139831543,-17.1811599731445,19.051441192627,-8.44565105438232,133.875015258789,36.2326011657715,0.887264966964722,5.03999996185303,-3.73949337005615,1.08000004291534,0.615090787410736,55.1910171508789,83.7758026123047,1.0,15.5993556976318,4.14656162261963,1.0,0.384909212589264,71.6714782714844,4.14656162261963,0.0,0.329295694828033,0.670704305171967,71.6714782714844,-0.178284078836441,145.979339599609,0.0875321328639984
InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,,,,,,,,,,,,,,44.8623085021973,,30.7776908874512,,,,,,,3.0,,,,0.0,,,,,,
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,-75.0106353759766,95.7862167358398,55.8944244384766,43.3946228027344,-0.0284716002643108,0.0333030298352242,170.796859741211,-10.1572141647339,11.8808212280273,-26.7599697113037,0.0,22.0380363464355,0.20497927069664,19.4143447875977,-3.62357592582703,8.74565601348877,0.0,4.93143606185913,356.748992919922,0.130218967795372,71.3754119873047,34.1716346740723,0.0,1.0,1.80908608436584,4.23847103118896,0.0,0.560819566249847,0.439180463552475,200.071807861328,-0.210261672735214,156.677185058594,0.268497496843338
InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,-423.097229003906,871.746704101562,194.274688720703,267.169219970703,-0.0468228496611118,0.0303045958280563,1294.84387207031,-36.1039390563965,23.3671207427979,-326.239776611328,91.0835037231445,59.4710578918457,0.187507718801498,48.5154457092285,-27.8388500213623,30.2825546264648,0.118125319480896,3.54576444625854,679.99169921875,0.164692342281342,400.282257080078,672.182250976562,4.0,0.881874680519104,1.49165332317352,18.0178070068359,0.0,0.673244595527649,0.326755404472351,519.122192382812,-0.548710763454437,251.952972412109,1.13055992126465
InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,-331.826843261719,684.968200683594,116.18962097168,207.233413696289,-0.0502330139279366,0.0386362746357918,1016.79504394531,-29.9732513427734,23.0536594390869,-197.995864868164,92.9960021972656,53.026912689209,0.191090866923332,40.2594795227051,-17.8845691680908,25.4205188751221,0.155854612588882,3.93460273742676,503.688323974609,0.164804816246033,239.842544555664,408.709777832031,5.0,0.84414541721344,0.98993182182312,13.7557573318481,3.0,0.673654139041901,0.326345860958099,401.958862304688,-0.55611789226532,194.725448608398,1.14795744419098
InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,-293.596801757812,325.070404052734,108.324180603027,24.3055286407471,-0.0780422315001488,0.0361342541873455,618.667175292969,-37.2859573364258,17.2637329101562,-140.270690917969,77.2025680541992,54.549690246582,0.257811635732651,30.6719303131104,-17.8139781951904,15.6680698394775,0.161590620875359,9.00151634216309,400.563842773438,0.187083840370178,119.936546325684,155.307723999023,2.0,0.83840936422348,0.353012084960938,8.24803161621094,1.0,0.525436639785767,0.474563390016556,251.03596496582,-0.614519536495209,226.730438232422,0.680396139621735
InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,-31.3813419342041,272.412231445312,15.005425453186,302.39306640625,-0.0236481372267008,0.0342285186052322,303.793579101562,-9.013108253479,13.0456514358521,-11.9604969024658,41.9245223999023,22.0587596893311,0.492011576890945,31.7378597259521,-3.43520212173462,21.8641395568848,0.109999425709248,9.80835151672363,339.20947265625,0.263627767562866,130.257690429688,103.825561523438,1.0,0.890000581741333,5.79699420928955,4.97214126586914,1.0,0.896701753139496,0.103298239409924,341.763519287109,-0.0823367685079575,39.3704719543457,0.714741349220276
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,-366.686248779297,507.688049316406,140.158676147461,93.2263412475586,-0.0502092242240906,0.0298368576914072,874.374328613281,-29.0265140533447,17.2490215301514,-211.985427856445,27.6816120147705,46.2755355834961,0.203916251659393,39.7507247924805,-16.7805519104004,26.6932773590088,0.0478828512132168,0.975626945495605,550.429565429688,0.197927236557007,194.05387878418,293.500152587891,3.0,0.952117145061493,1.04673397541046,9.97185230255127,0.0,0.580630123615265,0.419369876384735,335.668762207031,-0.634283244609833,242.442428588867,0.878184080123901
InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,-533.292114257812,906.2275390625,227.01252746582,202.799652099609,-0.0422648042440414,0.033745639026165,1439.51965332031,-33.0849151611328,26.4161052703857,-417.461364746094,44.7465286254883,59.5010185241699,0.187189534306526,44.9636878967285,-25.898889541626,24.336311340332,0.0571621097624302,4.11015892028809,738.054016113281,0.226950168609619,385.764190673828,709.395446777344,2.0,0.94283789396286,0.0,20.6785411834717,1.0,0.629534661769867,0.370465308427811,492.800109863281,-0.681261777877808,290.000457763672,1.15767359733582
InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,-558.933166503906,465.173645019531,180.610290527344,-52.6664695739746,-0.0832969024777412,0.0495481714606285,1024.10681152344,-47.9173469543457,28.5030651092529,-321.53173828125,183.030517578125,76.42041015625,0.193226426839828,37.7391357421875,-27.5649185180664,15.6028633117676,0.318170249462128,5.75600099563599,392.229156494141,0.183146074414253,150.313400268555,267.595642089844,4.0,0.681829750537872,3.51917481422424,16.3966636657715,2.0,0.45422375202179,0.54577624797821,261.296600341797,-0.971618950366974,313.963073730469,0.808632433414459
InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,-242.124740600586,707.268920898438,87.8938751220703,287.623382568359,-0.0223350040614605,0.0303325895220041,949.393676757812,-13.1119995117188,17.8070678710938,-142.141876220703,16.552267074585,30.9190673828125,0.175758108496666,41.336238861084,-7.69753789901733,31.3837604522705,0.028195159509778,0.186354130506516,570.50830078125,0.0939654260873795,256.746215820312,415.209686279297,5.0,0.971804857254028,0.508274793624878,10.4538269042969,4.0,0.744969069957733,0.255030900239944,437.341949462891,-0.412435710430145,149.71858215332,1.20476317405701
InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,-276.437530517578,888.946594238281,100.641586303711,342.348327636719,-0.0379454009234905,0.0361088439822197,1165.38415527344,-24.7163276672363,23.5200576782227,-180.061874389648,69.314208984375,48.236385345459,0.209462150931358,44.7106513977051,-16.099365234375,30.6853466033936,0.106413684785366,2.8513867855072,582.051330566406,0.156036093831062,323.635498046875,579.029174804688,5.0,0.893586337566376,0.323870241641998,15.3201551437378,0.0,0.762792766094208,0.23720720410347,496.856964111328,-0.424396902322769,154.508605957031,1.36474299430847
InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,-203.400192260742,579.557373046875,70.5564270019531,250.376098632812,-0.0375686623156071,0.0472099296748638,782.957580566406,-19.5788631439209,24.6033973693848,-106.001762390137,92.8330154418945,44.182258605957,0.21660353243351,34.2658958435059,-10.2035007476807,22.9341049194336,0.178131505846977,4.75600814819336,428.315765380859,0.18855020403862,201.039627075195,302.03564453125,4.0,0.821868479251862,0.818291664123535,12.8220310211182,1.0,0.740215539932251,0.259784430265427,385.762451171875,-0.39029198884964,135.386352539062,1.11207664012909
InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,-397.536895751953,678.571594238281,195.995986938477,190.224624633789,-0.0350911319255829,0.0398721694946289,1076.10852050781,-25.559965133667,29.0424156188965,-289.561157226562,80.2711639404297,54.6023788452148,0.200762391090393,43.1050682067871,-18.6175765991211,34.1209335327148,0.110203824937344,2.22410178184509,648.117004394531,0.265532582998276,334.553344726562,494.263519287109,3.0,0.889796197414398,5.37325763702393,21.1541519165039,1.0,0.630579173564911,0.369420826435089,459.306396484375,-0.545776128768921,269.081756591797,0.931607067584991
InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,-465.012115478516,713.902954101562,177.061111450195,141.448089599609,-0.052894402295351,0.0414157472550869,1178.9150390625,-35.4389152526855,27.7482891082764,-311.55517578125,75.7516555786133,63.1872024536133,0.164487555623055,54.0226516723633,-23.7438488006592,26.0173473358154,0.113063231110573,2.37867832183838,594.242065429688,0.081189252436161,271.830444335938,478.310455322266,4.0,0.886936783790588,0.183199405670166,18.591178894043,2.0,0.605559289455414,0.394440740346909,405.720886230469,-0.694054484367371,264.272796630859,1.06553685665131
InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,-997.109985351562,599.432067871094,319.713104248047,-178.217361450195,-0.0900551825761795,0.033290408551693,1596.5419921875,-64.4328842163086,23.8186950683594,-713.414489746094,135.823760986328,88.251579284668,0.148889571428299,41.8937225341797,-46.1005859375,22.1642761230469,0.189835250377655,0.686913371086121,579.658508300781,0.187391191720963,192.201751708984,428.882995605469,3.0,0.810164749622345,2.71676540374756,17.0418548583984,1.0,0.375456482172012,0.62454354763031,268.632446289062,-1.39361941814423,446.849792480469,0.837801396846771
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,-206.208221435547,188.162307739258,86.8162002563477,-18.6455001831055,-0.0804985910654068,0.0287960413843393,394.370544433594,-32.8010597229004,11.7336311340332,-84.0244369506836,65.9130859375,44.5346908569336,0.359549582004547,28.1031360626221,-13.3655710220337,11.9988632202148,0.161760315299034,12.4308309555054,341.560668945312,0.226403653621674,79.2186508178711,76.6712036132812,2.0,0.838239669799805,3.74135875701904,4.78114652633667,1.0,0.477120608091354,0.522879362106323,194.414123535156,-0.50606507062912,213.059616088867,0.461777746677399
InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,-683.782958984375,951.850891113281,211.072555541992,116.455116271973,-0.057492658495903,0.0329434797167778,1635.63391113281,-40.8518905639648,23.4082660675049,-485.867736816406,52.6717376708984,64.2601547241211,0.136350870132446,54.9480667114258,-29.0276546478271,31.0859336853027,0.0741272419691086,0.368896216154099,657.886657714844,0.181009367108345,293.820709228516,676.345703125,2.0,0.92587274312973,0.0,16.6329402923584,0.0,0.581946194171906,0.418053805828094,413.506774902344,-0.962317764759064,297.051635742188,1.33958148956299
InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,-125.553314208984,644.454895019531,45.8955421447754,357.526702880859,-0.0315516255795956,0.0402981527149677,770.008239746094,-16.7394256591797,21.3798160552979,-66.6111679077148,65.6694259643555,38.1192436218262,0.259942978620529,38.7982406616211,-8.88094997406006,27.7837600708008,0.123778253793716,6.8624701499939,464.871459960938,0.145979359745979,235.578063964844,341.90966796875,4.0,0.876221716403961,3.10987591743469,11.3428659439087,3.0,0.836945474147797,0.163054510951042,444.033782958984,-0.236651539802551,86.507080078125,1.21471297740936
InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,-339.376251220703,948.908081054688,176.25700378418,387.010711669922,-0.0241090729832649,0.0238530021160841,1288.28430175781,-19.7205410003662,19.5110816955566,-277.600219726562,45.6457633972168,39.2316246032715,0.20419605076313,52.5774459838867,-16.1308460235596,44.3945541381836,0.0558035895228386,1.00604200363159,772.326049804688,0.139213547110558,492.820831298828,776.179992675781,4.0,0.94419640302658,1.31396222114563,15.9595146179199,0.0,0.736567258834839,0.263432741165161,602.491271972656,-0.414899706840515,215.480545043945,1.16007435321808
InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,-1199.16040039062,1696.95629882812,512.678405761719,191.261352539062,-0.0456979721784592,0.0317506864666939,2896.11669921875,-50.8497505187988,35.3301124572754,-1334.34826660156,168.387191772461,86.1798629760742,0.132708176970482,73.2429656982422,-56.5823211669922,42.9170379638672,0.151327252388,0.767213761806488,944.348205566406,0.101643837988377,725.501708984375,1888.26342773438,4.0,0.848672747612,0.882251024246216,39.3130683898926,2.0,0.585941970348358,0.414058029651642,651.998413085938,-1.07766890525818,460.737030029297,1.52503132820129
InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,-563.523315429688,296.680114746094,351.372161865234,-227.186889648438,-0.0531273186206818,0.0235327556729317,860.203430175781,-38.9086532592773,17.2345962524414,-412.705444335938,9.43459510803223,56.1432495117188,0.110368110239506,38.7343444824219,-28.4953861236572,12.2256555557251,0.0128823462873697,6.85696506500244,722.931640625,0.17470882833004,184.988159179688,217.278503417969,4.0,0.987117648124695,0.593390583992004,12.6220359802246,0.0,0.344895303249359,0.655104696750641,252.58967590332,-0.76945561170578,479.776580810547,0.405098021030426
InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,-550.039794921875,482.138549804688,214.333755493164,-41.7204246520996,-0.06257014721632,0.0247353687882423,1032.17834472656,-39.6819305419922,15.6871480941772,-348.834747314453,86.393180847168,55.3690795898438,0.163239359855652,45.2342758178711,-25.1662445068359,29.985725402832,0.136224076151848,0.0,547.805908203125,0.146517500281334,187.874710083008,305.771820068359,4.0,0.863775908946991,0.117836363613605,9.94877529144287,1.0,0.467107772827148,0.532892227172852,296.239318847656,-0.867298364639282,337.959747314453,0.760232150554657
InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,-725.978454589844,680.29052734375,348.577728271484,-26.6965599060059,-0.0558328628540039,0.0277635660022497,1406.26904296875,-45.8787994384766,22.8137874603271,-596.548706054688,68.5451278686523,68.6925888061523,0.181485533714294,57.0618591308594,-37.6993789672852,27.494140625,0.0834169760346413,3.24581933021545,753.171630859375,0.155457153916359,326.640716552734,559.006164550781,2.0,0.916583001613617,0.0880005210638046,18.7464714050293,0.0,0.483755618333817,0.516244351863861,397.510101318359,-0.883489906787872,424.206665039062,0.827889323234558
InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,-519.958374023438,856.329956054688,239.006271362305,194.394927978516,-0.0374469198286533,0.0354058295488358,1376.28833007812,-29.7845573425293,28.1611156463623,-413.564880371094,41.4399566650391,57.945671081543,0.223851352930069,51.7786178588867,-23.6900634765625,30.8233814239502,0.0521007776260376,3.20664143562317,753.940795898438,0.121711544692516,393.624237060547,681.108337402344,4.0,0.947899222373962,0.339256107807159,22.3988075256348,3.0,0.622202455997467,0.377797573804855,494.887817382812,-0.653722643852234,300.492889404297,1.07662904262543
InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,-348.427947998047,597.669799804688,102.497482299805,138.980239868164,-0.0586936846375465,0.0462009310722351,946.097778320312,-30.9641723632812,24.3735523223877,-183.815063476562,49.6509971618652,55.3377265930176,0.190614104270935,40.3858947753906,-16.3353176116943,23.0501041412354,0.0941152274608612,1.23769187927246,477.904449462891,0.118254959583282,175.817260742188,315.303955078125,5.0,0.905884802341461,0.0,12.8584003448486,2.0,0.631720960140228,0.368279010057449,333.267852783203,-0.660457491874695,194.28759765625,1.13290429115295
InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,-46.7890014648438,104.49747467041,31.3684864044189,121.482696533203,-0.039111502468586,0.0280097611248493,151.286483764648,-12.4560251235962,8.92040061950684,-14.9011144638062,16.3753471374512,21.3764247894287,0.455862015485764,15.7451372146606,-3.96692895889282,11.3928632736206,0.0514180473983288,7.46489906311035,302.099365234375,0.215010657906532,70.0576553344727,33.2798042297363,0.0,0.94858193397522,6.09828090667725,2.84092211723328,0.0,0.690725803375244,0.309274196624756,219.978698730469,-0.146915912628174,98.4960098266602,0.328118592500687
InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,-89.5520095825195,368.386535644531,49.549934387207,306.497436523438,-0.0210888274013996,0.025067787617445,457.938568115234,-10.6154870986938,12.6183776855469,-45.0778121948242,28.6351585388184,23.2338638305664,0.293951064348221,38.1646537780762,-5.34351968765259,28.1753463745117,0.0568868778645992,6.56317186355591,474.735046386719,0.28730434179306,203.831619262695,185.434814453125,2.0,0.943113148212433,1.35530006885529,6.35171508789062,0.0,0.804445385932922,0.195554628968239,404.933807373047,-0.177904859185219,98.4363708496094,0.731840193271637
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,-79.7253799438477,18.9705429077148,68.2801284790039,-178.969955444336,-0.0901385545730591,0.0297142062336206,98.6959228515625,-26.2065029144287,8.63898277282715,-23.1790218353271,22.0140552520752,34.8454856872559,0.36738058924675,9.83679294586182,-7.61916828155518,3.22320699691772,0.0757184252142906,24.3019962310791,268.721710205078,0.710292398929596,16.2471618652344,5.51541566848755,0.0,0.924281597137451,15.6364164352417,2.51166152954102,0.0,0.192212015390396,0.807787954807281,55.8829116821289,-0.274219363927841,234.852874755859,0.0652501136064529
InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,-228.005889892578,60.636100769043,109.694396972656,-216.080963134766,-0.0806915685534477,0.0151340449228883,288.641998291016,-30.0695629119873,5.63967370986938,-84.9659729003906,8.42339515686035,35.7092361450195,0.294045507907867,22.3803787231445,-11.2053661346436,6.27962112426758,0.0226041525602341,2.47686171531677,364.224731445312,0.399980425834656,29.1722297668457,22.5959281921387,1.0,0.977395832538605,0.0,2.10161375999451,0.0,0.210073724389076,0.789926290512085,78.283576965332,-0.611853063106537,294.364562988281,0.162716761231422
InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,-345.039093017578,706.365661621094,137.512313842773,222.45979309082,-0.0459563620388508,0.029440013691783,1051.40478515625,-29.748649597168,19.057222366333,-223.352035522461,79.9272537231445,48.8058700561523,0.149421900510788,45.9102745056152,-19.2570095062256,36.2257270812988,0.12347336858511,5.62559366226196,567.396606445312,0.230469509959221,281.515838623047,457.247314453125,4.0,0.876526653766632,1.65253388881683,12.3361940383911,0.0,0.671830356121063,0.328169614076614,434.891815185547,-0.533023953437805,212.432022094727,1.09120905399323
InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,-138.493896484375,248.230560302734,41.7576217651367,96.8954696655273,-0.0732987150549889,0.0467076376080513,386.724456787109,-25.0293598175049,15.9492874145508,-47.2916030883789,86.1106491088867,40.978645324707,0.317501068115234,21.8203449249268,-8.54679107666016,11.6196556091309,0.252175837755203,10.7691049575806,255.360000610352,0.260947048664093,74.8445816040039,84.7634506225586,2.0,0.747824192047119,2.00236940383911,5.446213722229,1.0,0.641879618167877,0.3581203520298,219.183059692383,-0.405580669641495,122.287590026855,0.726945519447327
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,-83.3787841796875,19.4246025085449,65.9949340820312,-177.456848144531,-0.0974323302507401,0.0306878555566072,102.80339050293,-27.7929286956787,8.75382328033447,-23.7841053009033,20.6932125091553,36.5467529296875,0.333333343267441,8.96679306030273,-7.92803478240967,2.35320711135864,0.0725431963801384,22.7199974060059,264.560455322266,0.712559044361115,15.3747186660767,5.54093885421753,0.0,0.927456796169281,14.745135307312,2.49706029891968,0.0,0.188949048519135,0.811050951480865,53.8984069824219,-0.292296975851059,231.355255126953,0.0680958852171898
InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,-281.364837646484,505.539764404297,93.6719589233398,145.812896728516,-0.0566502511501312,0.041591715067625,786.904602050781,-28.9956455230713,21.288143157959,-144.012680053711,123.136566162109,50.2837867736816,0.196721315383911,39.3591003417969,-14.8410196304321,24.4208984375,0.240578100085258,3.81240010261536,388.699584960938,0.160878926515579,168.304275512695,258.753509521484,6.0,0.75942188501358,0.485199421644211,10.8960409164429,2.0,0.642440974712372,0.357559025287628,328.824523925781,-0.549716591835022,183.011627197266,0.987698435783386
InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,-994.253540039062,766.693908691406,394.06591796875,-107.958778381348,-0.0680299922823906,0.0170526225119829,1760.94738769531,-56.8341636657715,14.2462396621704,-830.627319335938,119.660293579102,71.0804061889648,0.133343547582626,48.3576889038086,-47.4808540344238,31.3023128509521,0.143232315778732,2.79493999481201,715.767761230469,0.205865442752838,303.874145507812,640.517578125,3.0,0.85676771402359,0.0,11.9017086029053,0.0,0.435387134552002,0.564612865447998,363.734649658203,-1.19011270999908,471.693420410156,0.917725801467896
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,-303.913208007812,67.7914505004883,114.71044921875,-237.937942504883,-0.135229870676994,0.0105708846822381,371.704650878906,-50.6522026062012,3.95946979522705,-113.834861755371,0.0,54.6116714477539,0.16666667163372,27.6407585144043,-18.9724769592285,9.07924175262451,0.0,8.7852897644043,374.563720703125,0.108260042965412,25.5875282287598,25.3922176361084,0.0,1.0,0.0,1.48307371139526,0.0,0.182379886507988,0.817620098590851,68.3128814697266,-0.811379194259644,306.250823974609,0.180987775325775
InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,-445.89697265625,606.280883789062,164.991424560547,95.110740661621,-0.062003917992115,0.0266654565930367,1052.17785644531,-38.6880760192871,16.6382255554199,-278.222686767578,98.164810180664,55.326301574707,0.198829129338264,52.8066520690918,-24.1398811340332,29.9153461456299,0.15732504427433,6.84021282196045,525.796997070312,0.159634932875633,224.336898803711,378.296081542969,4.0,0.842674970626831,0.80826884508133,10.3816165924072,1.0,0.576215207576752,0.423784792423248,359.536254882812,-0.714622259140015,264.425537109375,0.97166347503662
InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,-303.339752197266,594.7880859375,87.2410736083984,164.925689697266,-0.0885360687971115,0.0611055940389633,898.127868652344,-44.9971656799316,31.0560264587402,-154.168014526367,199.217620849609,76.0531921386719,0.193743988871574,25.7939300537109,-22.8691520690918,16.1480693817139,0.391979038715363,6.67078876495361,309.017791748047,0.148540437221527,171.062149047852,302.292358398438,5.0,0.608020961284637,0.616624355316162,15.7837724685669,2.0,0.662253260612488,0.337746739387512,336.580535888672,-0.596848964691162,171.654861450195,1.17030036449432
InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,-55.4523429870605,309.074920654297,36.99609375,343.115936279297,-0.0228774100542068,0.0238771047443151,364.527252197266,-11.2820978164673,11.7751016616821,-27.3465709686279,34.544864654541,23.0571994781494,0.405153214931488,34.8314476013184,-5.56381702423096,25.0085544586182,0.0700487643480301,13.9959621429443,458.609619140625,0.175294801592827,206.205261230469,152.421676635742,1.0,0.929951250553131,0.589868009090424,5.80694437026978,0.0,0.847878754138947,0.152121245861053,418.135223388672,-0.112444154918194,75.0192794799805,0.626730382442474
InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,-384.269287109375,709.678833007812,189.575164794922,218.52685546875,-0.0332104787230492,0.0350757502019405,1093.94812011719,-24.3975601196289,25.7678508758545,-282.297424316406,38.4354209899902,50.165412902832,0.174198925495148,35.522274017334,-17.9232864379883,24.7177257537842,0.0523191168904305,1.38525712490082,696.198974609375,0.117292188107967,350.112518310547,521.3544921875,5.0,0.94768089056015,2.33862376213074,18.9299488067627,3.0,0.648731708526611,0.351268291473389,476.580627441406,-0.523075520992279,258.053771972656,0.966029942035675
InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,-682.488037109375,694.319274902344,263.395660400391,6.26397562026978,-0.0621508732438087,0.0278529059141874,1376.80737304688,-45.3044242858887,20.3031711578369,-497.494659423828,105.668449401855,65.6075973510742,0.164063066244125,60.9950675964355,-33.0243263244629,28.8009338378906,0.144961267709732,2.29411387443542,623.274230957031,0.141532972455025,267.961730957031,506.118957519531,3.0,0.85503876209259,0.427298009395599,14.7998476028442,0.0,0.504296600818634,0.495703369379044,367.603332519531,-0.936271250247955,361.33935546875,0.952501893043518
InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,-527.010925292969,558.1875,175.540130615234,17.2723693847656,-0.0713273137807846,0.0225632395595312,1085.19848632812,-42.8833656311035,13.5654573440552,-316.849182128906,19.8803901672363,56.4488220214844,0.166205540299416,43.4944801330566,-25.7823104858398,26.0255184173584,0.0330667831003666,3.3042311668396,581.338989257812,0.231726557016373,185.924621582031,335.593139648438,2.0,0.966933190822601,0.0,8.15581607818604,1.0,0.514364421367645,0.485635548830032,309.245880126953,-0.876570105552673,291.973510742188,0.92842561006546
InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,-305.303863525391,683.594543457031,112.097122192383,230.505294799805,-0.0544911101460457,0.0425966940820217,988.8984375,-32.8346633911133,25.6674537658691,-183.966705322266,124.1708984375,58.5021171569824,0.197826385498047,41.0995178222656,-19.78515625,27.1864833831787,0.206069111824036,1.41410160064697,478.398284912109,0.14735908806324,250.99250793457,411.913024902344,5.0,0.793930888175964,0.778553068637848,15.4664173126221,0.0,0.691268742084503,0.308731257915497,416.537231445312,-0.506670236587524,186.031951904297,1.13446652889252
InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,-99.7701263427734,157.168792724609,39.3267822265625,71.0936431884766,-0.083755686879158,0.059483990073204,256.938903808594,-26.6546630859375,18.9303646087646,-31.7511463165283,94.3027038574219,45.5850257873535,0.446386635303497,17.1295509338379,-8.4826602935791,6.9924488067627,0.296322911977768,22.5902633666992,223.940322875977,0.269748449325562,61.9518356323242,50.0178680419922,1.0,0.70367705821991,5.93158388137817,6.02445650100708,2.0,0.61169707775116,0.388302892446518,194.668334960938,-0.313502937555313,123.574684143066,0.493864059448242
InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,-295.883636474609,332.390777587891,97.5143661499023,26.4409446716309,-0.06645717471838,0.0294138453900814,628.2744140625,-30.2405986785889,13.3844432830811,-134.638565063477,81.4758377075195,43.6250419616699,0.22805443406105,34.6139297485352,-13.760648727417,19.44407081604,0.179052472114563,0.428652256727219,373.563049316406,0.200327754020691,109.546028137207,151.250732421875,4.0,0.820947527885437,0.674104034900665,6.09044218063354,0.0,0.529053509235382,0.470946490764618,240.73991394043,-0.65023809671402,214.298980712891,0.730466723442078
InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,-300.180206298828,848.367004394531,108.224479675293,307.132598876953,-0.0474633723497391,0.0358224399387836,1148.54724121094,-30.5425128936768,23.0516128540039,-193.164901733398,94.9380264282227,53.5941276550293,0.209937706589699,42.0502738952637,-19.6539993286133,28.0657253265381,0.147534653544426,2.21813011169434,548.558410644531,0.198774933815002,305.863220214844,545.921142578125,6.0,0.852465331554413,0.150028884410858,14.8336315155029,0.0,0.73864358663559,0.261356443166733,475.314514160156,-0.466483056545258,168.181945800781,1.31837093830109
InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,-557.113220214844,530.470031738281,257.899566650391,-17.3823661804199,-0.0670951455831528,0.0269697401672602,1087.58325195312,-47.6075592041016,19.1364593505859,-395.301330566406,95.5557327270508,66.7440185546875,0.233754083514214,43.0394821166992,-33.780086517334,20.7445182800293,0.134670317173004,12.1091756820679,613.997253417969,0.142971158027649,245.565856933594,376.396575927734,2.0,0.865329682826996,0.113861337304115,13.5783319473267,2.0,0.487751185894012,0.512248814105988,346.085296630859,-0.785160839557648,363.467681884766,0.747611522674561
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,-59.7777786254883,150.572906494141,29.8332195281982,139.852661132812,-0.0453966297209263,0.0406124927103519,210.350677490234,-14.7087497711182,13.1586637496948,-19.3683185577393,56.3760185241699,27.8674144744873,0.555112063884735,21.5499305725098,-4.76571321487427,10.9320697784424,0.173997208476067,19.1130332946777,267.629302978516,0.335458278656006,75.1462249755859,48.7864227294922,0.0,0.826002776622772,7.36165571212769,4.26347732543945,1.0,0.715818464756012,0.284181535243988,231.929000854492,-0.184496283531189,92.0763244628906,0.46472355723381
InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,-196.034713745117,329.228973388672,81.9685745239258,118.837646484375,-0.0536717213690281,0.0511359348893166,525.263671875,-25.1530933380127,23.9647045135498,-91.8710861206055,72.5707931518555,49.1177978515625,0.269789904356003,33.5147247314453,-11.7879228591919,12.0252771377563,0.154851689934731,5.13309574127197,396.076263427734,0.110724419355392,137.661483764648,154.292190551758,3.0,0.84514832496643,3.31410717964172,11.2309885025024,2.0,0.626788020133972,0.37321200966835,293.742340087891,-0.41829925775528,174.904708862305,0.702509462833405
InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,-207.592498779297,307.326507568359,81.8788681030273,87.2878494262695,-0.0569503642618656,0.0356638357043266,514.919006347656,-25.6652812957764,16.0722827911377,-93.5537490844727,62.5709953308105,41.7375640869141,0.256584703922272,30.0287227630615,-11.5663299560547,17.50927734375,0.138842850923538,3.93129563331604,388.089538574219,0.264469027519226,121.21605682373,138.499923706055,2.0,0.86115711927414,0.748547494411469,7.24314403533936,1.0,0.596844375133514,0.403155654668808,268.974182128906,-0.460640519857407,181.686340332031,0.681946754455566
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,-99.730094909668,452.844085693359,33.8987426757812,276.948059082031,-0.0446017757058144,0.035785648971796,552.574157714844,-19.3297443389893,15.5089673995972,-43.2215347290039,74.5704803466797,34.8387107849121,0.273766398429871,26.6231021881104,-8.37722301483154,22.0108985900879,0.172065168619156,2.47150826454163,358.814605712891,0.204412758350372,153.923904418945,196.255874633789,4.0,0.827934861183167,1.87712359428406,6.72135543823242,0.0,0.819517254829407,0.180482730269432,355.166564941406,-0.230118870735168,78.2185211181641,1.04489994049072
InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,-23.5599842071533,171.006591796875,14.7535266876221,264.521575927734,-0.00439725071191788,0.0302427839487791,194.56657409668,-1.53488481044769,10.5564117431641,-8.2237434387207,0.0,12.0912961959839,0.624312400817871,24.0886878967285,-0.535760045051575,20.131311416626,0.0,0.0,349.055541992188,0.0744587928056717,107.086250305176,59.6907997131348,0.0,1.0,1.05254864692688,3.68477416038513,0.0,0.878910422325134,0.121089570224285,306.78857421875,-0.0674963742494583,42.2669868469238,0.489912241697311
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,-131.683212280273,22.0980529785156,63.5803642272949,-194.176345825195,-0.120815426111221,0.0117880180478096,153.781265258789,-32.9208030700684,3.21209812164307,-35.8821449279785,0.0,36.1329002380371,0.25,13.5735864639282,-8.97053623199463,3.86641407012939,0.0,13.8313856124878,272.488403320312,0.354643374681473,10.6695623397827,6.02146291732788,0.0,1.0,0.0,0.875259459018707,0.0,0.143697962164879,0.85630202293396,39.1560249328613,-0.483261704444885,233.332366943359,0.0810972228646278
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,-146.99169921875,243.962921142578,58.2546653747559,97.6334686279297,-0.0601407885551453,0.0404749810695648,390.954620361328,-23.6728897094727,15.9319438934326,-57.8595314025879,88.677131652832,39.6048316955566,0.326332598924637,22.1719303131104,-9.31822967529297,16.448070526123,0.225283563137054,11.9515466690063,304.947387695312,0.305621832609177,96.6855926513672,96.02978515625,2.0,0.774716436862946,2.65274477005005,6.27120351791382,1.0,0.624018549919128,0.375981479883194,245.628982543945,-0.373431235551834,147.995513916016,0.619785904884338
InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,-521.029602050781,742.316345214844,187.33918762207,118.053092956543,-0.0394958071410656,0.0320028178393841,1263.34594726562,-26.6192150115967,21.5691223144531,-351.161315917969,48.9329986572266,48.1883354187012,0.206901207566261,46.3934478759766,-17.9407043457031,28.3665542602539,0.0726035013794899,1.79715502262115,625.042724609375,0.112210899591446,266.904113769531,500.303192138672,4.0,0.927396476268768,1.69047009944916,14.5370645523071,3.0,0.587579607963562,0.412420362234116,396.014404296875,-0.773068785667419,277.961334228516,1.10139918327332
InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,-1022.78558349609,714.394592285156,477.002563476562,-159.789154052734,-0.062544085085392,0.0263525694608688,1737.18017578125,-56.2958946228027,23.719934463501,-920.608764648438,116.78978729248,80.0158309936523,0.160559579730034,59.2550659179688,-50.6719017028809,27.0609321594238,0.129752099514008,1.8061591386795,783.309631347656,0.138510793447495,333.176452636719,643.026184082031,3.0,0.870247900485992,0.0261358674615622,21.3502998352051,0.0,0.411238044500351,0.588761925697327,370.155151367188,-1.13630294799805,529.944274902344,0.793684065341949
InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,-258.286163330078,733.975830078125,85.224006652832,274.309539794922,-0.03741804510355,0.0490005351603031,992.261962890625,-21.4103946685791,28.0378303527832,-147.789886474609,69.965690612793,49.4482269287109,0.18721716105938,42.071102142334,-12.2509069442749,27.094898223877,0.122276090085506,1.02369260787964,502.228668212891,0.144377589225769,242.182388305664,419.976837158203,6.0,0.877723932266235,1.00798666477203,16.0430889129639,2.0,0.739699602127075,0.260300368070602,423.251953125,-0.451395839452744,148.942413330078,1.28273856639862
InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,-89.1369857788086,472.362731933594,31.5055694580078,304.049713134766,-0.0342537388205528,0.0484775044023991,561.499755859375,-15.2597503662109,21.5963172912598,-39.709774017334,50.2163963317871,36.8560676574707,0.234623789787292,34.0022735595703,-6.7980899810791,22.977725982666,0.112721316516399,2.14908504486084,395.275146484375,0.149167090654373,166.957153320312,210.433609008789,4.0,0.88727867603302,5.70879507064819,9.6209774017334,3.0,0.841251969337463,0.158748045563698,374.770629882812,-0.200086817145348,70.7209167480469,1.06031811237335
InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,-742.364929199219,889.391540527344,227.339157104492,63.6937141418457,-0.0871603563427925,0.0503319762647152,1631.75646972656,-61.6133842468262,35.579517364502,-524.775451660156,210.456420898438,97.1929016113281,0.136571735143661,48.9844818115234,-43.5543098449707,32.3935203552246,0.297718703746796,2.20918369293213,496.440460205078,0.187957257032394,272.364044189453,628.708068847656,4.0,0.702281296253204,5.51496505737305,25.151050567627,0.0,0.545051634311676,0.454948365688324,385.295288085938,-1.0501743555069,321.601593017578,1.25816309452057
InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,-239.458038330078,119.380958557129,147.982131958008,-157.579681396484,-0.0754006505012512,0.0229279696941376,358.838989257812,-35.5070724487305,10.7970561981201,-112.763656616211,0.0,46.304126739502,0.166287913918495,20.6723785400391,-16.7207050323486,7.04762077331543,0.0,7.39241361618042,470.911987304688,0.171776577830315,73.7759704589844,56.2179222106934,0.0,1.0,1.1560583114624,5.08446311950684,0.0,0.332686692476273,0.667313277721405,156.666152954102,-0.50849848985672,314.245849609375,0.253510117530823
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,-264.473358154297,292.770874023438,92.993782043457,22.4781932830811,-0.0723671689629555,0.0416450649499893,557.244201660156,-32.033203125,18.4341163635254,-117.06867980957,66.2688827514648,50.4673194885254,0.227560520172119,22.9055519104004,-14.1794424057007,22.6784496307373,0.149710029363632,3.13664197921753,376.37939453125,0.363705605268478,102.943717956543,129.594512939453,4.0,0.85029000043869,0.320574879646301,8.15983009338379,0.0,0.525390565395355,0.474609404802322,232.563232421875,-0.597479701042175,210.085037231445,0.661407470703125
InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,-1163.90844726562,1195.5615234375,422.000885009766,12.408145904541,-0.0619680769741535,0.0409227646887302,2359.46997070312,-57.315559387207,37.8503112792969,-1076.52294921875,60.6140213012695,95.165870666504,0.0881693810224533,65.7446517944336,-53.0123481750488,33.4753456115723,0.0655342862010002,0.682959079742432,864.306701660156,0.163326501846313,433.477447509766,1105.79968261719,4.0,0.934465706348419,2.70688199996948,35.0085372924805,1.0,0.506707668304443,0.493292331695557,468.664428710938,-1.25838720798492,456.256286621094,1.29260981082916
InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,,,,,,,,,,,,,,14.5200004577637,,0.0,,,,,,,0.0,,,,0.0,,,,,,
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,-66.3063125610352,67.9079513549805,70.8231887817383,4.51829767227173,-0.0680654942989349,0.0292602945119143,134.214263916016,-25.7713184356689,11.0786876678467,-25.1052474975586,0.0,36.8500061035156,0.476484477519989,12.3071718215942,-9.7576732635498,5.21282815933228,0.0,36.1017227172852,378.625305175781,0.231378927826881,72.5339279174805,25.7116680145264,0.0,1.0,11.6038112640381,4.19467163085938,0.0,0.50596672296524,0.49403327703476,191.571792602539,-0.175123825669289,187.053497314453,0.179353967308998
InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,,,,,,,,,,,,,,147.243896484375,,101.242111206055,,,,,,,15.0,,,,3.0,,,,,,
InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,-230.581344604492,82.581169128418,113.939926147461,-185.910202026367,-0.0859759747982025,0.0131748272106051,313.162506103516,-33.8211097717285,5.18269538879395,-90.7057723999023,0.0,39.0038070678711,0.159170120954514,23.7659645080566,-13.3045024871826,9.23403453826904,0.0,7.23917579650879,393.378631591797,0.168065756559372,40.8068237304688,32.4856643676758,0.0,1.0,0.475689738988876,2.03876161575317,0.0,0.263700664043427,0.736299335956573,103.734214782715,-0.586156249046326,289.644409179688,0.209927946329117
InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,-238.527648925781,746.550964355469,104.717811584473,339.147888183594,-0.0431370697915554,0.0227896831929684,985.07861328125,-28.3678894042969,14.9869976043701,-156.861038208008,67.950569152832,43.3548851013184,0.198898956179619,55.6629981994629,-18.6553497314453,37.8150024414062,0.103327699005604,4.37292957305908,589.671447753906,0.0994701981544495,327.748962402344,490.948394775391,2.0,0.896672308444977,0.0375384427607059,9.85578060150146,0.0,0.757859289646149,0.242140710353851,498.384979248047,-0.362712353467941,159.237075805664,1.13522803783417
InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,-136.861282348633,889.6298828125,55.7132339477539,474.048492431641,-0.023955937474966,0.0301252603530884,1026.4912109375,-15.4856576919556,19.4736480712891,-88.4702224731445,50.4299087524414,34.9593048095703,0.238029047846794,58.516960144043,-10.0102777481079,41.9590377807617,0.0780138447880745,2.14887881278992,595.992614746094,0.180373340845108,362.148864746094,575.076782226562,3.0,0.921986162662506,0.640992283821106,12.5882043838501,0.0,0.866670787334442,0.13332924246788,560.235534667969,-0.21172109246254,86.187026977539,1.37623584270477
InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,-190.222183227539,258.666931152344,84.2811279296875,67.9994049072266,-0.0467348694801331,0.0328027941286564,448.889099121094,-20.8422756195068,14.6290111541748,-84.8330841064453,43.6207275390625,35.4712867736816,0.259276390075684,28.3567237854004,-9.294997215271,16.0432777404785,0.0978112444281578,7.06638956069946,402.347686767578,0.276717275381088,114.606712341309,115.357276916504,3.0,0.902188777923584,1.75788176059723,6.52407693862915,1.0,0.576237916946411,0.423762083053589,256.983917236328,-0.426537334918976,188.984512329102,0.58001172542572
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,-54.6762466430664,41.8850288391113,59.5121383666992,-42.9451141357422,-0.0843264386057854,0.0443972088396549,96.561279296875,-27.3381233215332,14.3933076858521,-17.7257099151611,0.0,41.7314300537109,0.5,7.45358610153198,-8.86285495758057,3.0264139175415,0.0,40.5810012817383,324.193969726562,0.500762104988098,45.5895919799805,13.5788745880127,0.0,1.0,26.362642288208,4.66622352600098,0.0,0.433766335248947,0.566233694553375,140.624435424805,-0.168652877211571,183.569549560547,0.129197433590889
InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,-491.169555664062,419.591857910156,176.266662597656,-44.9308776855469,-0.0780456811189651,0.0329349376261234,910.761413574219,-44.6190757751465,18.8290557861328,-280.803894042969,57.2686653137207,63.4481315612793,0.17981643974781,39.1591377258301,-25.5089302062988,25.7048625946045,0.100171774625778,0.768145203590393,514.435913085938,0.287738502025604,150.579483032227,239.882583618164,4.0,0.8998281955719,2.51503014564514,10.7646579742432,0.0,0.460704475641251,0.539295554161072,263.386871337891,-0.859131753444672,308.317749023438,0.733931243419647
InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,-56.3936920166016,167.060363769531,29.825647354126,170.255981445312,-0.0364189594984055,0.0446937046945095,223.454040527344,-12.5199127197266,15.3645610809326,-19.38671875,54.0341567993164,27.8844738006592,0.553626418113708,21.5499305725098,-4.30402803421021,10.9320697784424,0.157179027795792,14.899486541748,289.740447998047,0.335092812776566,88.3553314208984,57.4311103820801,0.0,0.842821002006531,9.08826351165771,5.28194570541382,1.0,0.747627317905426,0.252372652292252,257.015289306641,-0.164042636752129,86.7593078613281,0.485958963632584
InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,-371.987884521484,628.605041503906,126.435958862305,149.564270019531,-0.0547937676310539,0.0256076958030462,1000.59289550781,-31.9544086456299,14.9337930679321,-216.93440246582,67.8981552124023,46.8882026672363,0.198552131652832,48.7018585205078,-18.6350421905518,28.8141403198242,0.11642824858427,1.96212518215179,515.27783203125,0.209912270307541,213.658248901367,366.587341308594,4.0,0.883571743965149,0.712957441806793,8.70902919769287,1.0,0.628232538700104,0.371767461299896,366.3701171875,-0.637865602970123,216.805847167969,1.07789945602417
InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,-1290.20825195312,546.699584960938,373.108032226562,-295.005249023438,-0.123513005673885,0.0497599318623543,1836.90783691406,-90.0209884643555,36.2669372558594,-940.352966308594,163.873901367188,126.287925720215,0.124273128807545,42.2583427429199,-65.610725402832,22.5016555786133,0.22484265267849,2.29857158660889,564.964233398438,0.187083646655083,158.096969604492,398.455505371094,5.0,0.775157332420349,6.51894950866699,26.4327259063721,2.0,0.297619491815567,0.702380478382111,216.916442871094,-1.7702260017395,511.921691894531,0.750097393989563
InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,-1627.18310546875,1104.57165527344,413.795104980469,-159.452926635742,-0.10771132260561,0.0633297935128212,2731.75463867188,-89.775260925293,52.7841377258301,-1356.22497558594,364.7822265625,142.55940246582,0.105015479028225,47.9651374816895,-74.8259048461914,26.3548622131348,0.437661498785019,1.77050709724426,468.698028564453,0.160280674695969,280.894226074219,920.638671875,5.0,0.562338471412659,0.0252030566334724,43.9945373535156,2.0,0.404345095157623,0.595654904842377,337.013671875,-1.95227551460266,496.466613769531,1.32525229454041
InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,-400.481109619141,1707.23754882812,129.794006347656,512.418273925781,-0.0489593110978603,0.0547437928617001,2107.71850585938,-40.4648475646973,45.245719909668,-330.997436523438,143.580596923828,85.710563659668,0.124129474163055,66.7185134887695,-33.4441757202148,45.4814872741699,0.173721343278885,0.0,682.9189453125,0.0743748992681503,553.307434082031,1411.03100585938,7.0,0.826278686523438,3.34659123420715,37.395565032959,7.0,0.809993088245392,0.190006911754608,669.458923339844,-0.484550923109055,157.040618896484,2.06562423706055
InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,-60.2926635742188,191.47248840332,27.4109840393066,176.278472900391,-0.0577768720686436,0.0494300350546837,251.765151977539,-19.5470809936523,16.7231769561768,-20.3982238769531,95.8530197143555,36.2702598571777,0.467983245849609,19.7967224121094,-6.61317157745361,13.3452768325806,0.28332045674324,16.6595401763916,242.467132568359,0.294441163539886,87.0495452880859,64.7789993286133,2.0,0.716679573059082,10.6823720932007,5.65778827667236,1.0,0.760520219802856,0.239479795098305,257.29931640625,-0.178211852908134,81.0208435058594,0.565950572490692
InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,-327.513305664062,335.960906982422,105.268218994141,5.87971162796021,-0.0678005963563919,0.0280364565551281,663.474243164062,-31.3097591400146,12.9470052719116,-151.242950439453,39.2436714172363,44.256763458252,0.216799408197403,33.5635528564453,-14.458589553833,22.3204498291016,0.0849813148379326,3.17971348762512,422.548095703125,0.208002269268036,107.983421325684,155.143981933594,3.0,0.915018677711487,0.183335930109024,5.97882032394409,0.0,0.506366193294525,0.493633806705475,233.835739135742,-0.709222912788391,227.956039428711,0.727515995502472
InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,-759.096740722656,635.993774414062,245.051483154297,-59.2171478271484,-0.0905376151204109,0.0380657166242599,1395.09057617188,-60.7589645385742,25.5455532073975,-509.422882080078,143.87532043457,86.3045196533203,0.124809250235558,42.5415153503418,-40.7747840881348,27.7584838867188,0.214390233159065,4.75937604904175,527.215515136719,0.145843312144279,205.311401367188,426.8095703125,7.0,0.785609781742096,0.353166311979294,17.1433849334717,2.0,0.455879926681519,0.544120073318481,305.936828613281,-1.13113868236542,365.153991699219,0.947701513767242
InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,-160.75862121582,186.149185180664,61.9889602661133,26.7691917419434,-0.0965991839766502,0.0191975776106119,346.907806396484,-35.3305587768555,7.02139616012573,-58.7964820861816,156.719192504883,42.3519554138184,0.23528091609478,26.2359294891357,-12.9219360351562,23.884069442749,0.428494364023209,9.09932422637939,209.024688720703,0.185918897390366,71.7796249389648,68.0829238891602,4.0,0.571505606174469,0.0373812131583691,2.56803274154663,0.0,0.536595523357391,0.463404446840286,196.256530761719,-0.439538776874542,169.487350463867,0.508960485458374
InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,-227.077239990234,369.006134033203,96.4941329956055,119.834251403809,-0.0481572560966015,0.0386457405984402,596.083374023438,-24.2370014190674,19.4499626159668,-114.285400390625,64.5099868774414,43.6869659423828,0.274749398231506,30.4855155944824,-12.1982088088989,16.7744846343994,0.128176912665367,7.12034130096436,438.778686523438,0.239617377519608,156.805358886719,185.716598510742,3.0,0.871823072433472,0.85906332731247,9.7889461517334,1.0,0.619051218032837,0.380948781967163,311.561462402344,-0.451186865568161,191.727203369141,0.733189821243286
InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,-216.759307861328,347.382019042969,115.998443603516,127.22191619873,-0.0378933064639568,0.0258158799260855,564.141357421875,-20.8206195831299,14.1846332550049,-119.099220275879,24.4186668395996,35.0052528381348,0.260456949472427,38.7706871032715,-11.4399681091309,23.1293125152588,0.0444417148828506,4.52468633651733,525.035095214844,0.254628509283066,185.901000976562,190.870361328125,2.0,0.95555830001831,0.856826364994049,7.79379987716675,0.0,0.615771293640137,0.384228736162186,338.337860107422,-0.394499629735947,211.115921020508,0.632231593132019
InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,-396.809692382812,794.755859375,116.929992675781,197.896072387695,-0.0592999383807182,0.0452088713645935,1191.56555175781,-35.1386451721191,26.7888736724854,-235.132720947266,143.207778930664,61.9275207519531,0.15619558095932,40.1206893920898,-20.8216819763184,26.1133117675781,0.241677284240723,1.59248173236847,449.350128173828,0.146454155445099,234.194869995117,470.938873291016,6.0,0.758322715759277,2.72201943397522,15.8739576339722,0.0,0.666984558105469,0.333015412092209,395.226989746094,-0.669655561447144,197.330917358398,1.34122908115387
InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,-272.579559326172,183.913772583008,118.194175720215,-86.4152297973633,-0.0676553100347519,0.0333475880324841,456.493347167969,-30.1002769470215,14.8365535736084,-121.272384643555,0.0,44.9368286132812,0.112718388438225,20.6927585601807,-13.3918046951294,12.3072423934937,0.0,0.63740748167038,444.906372070312,0.106836728751659,79.7474899291992,81.8244094848633,3.0,1.0,2.44490933418274,6.6008768081665,0.0,0.402883797883987,0.597116231918335,179.245559692383,-0.612667262554169,265.660797119141,0.413376361131668
InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,-155.660064697266,344.065643310547,54.8882331848145,158.262832641602,-0.0423478037118912,0.0422575697302818,499.725708007812,-17.7765617370605,17.7386837005615,-65.3422470092773,29.746955871582,35.5152473449707,0.253031075000763,32.4683074951172,-7.46216154098511,18.4716911315918,0.0708639994263649,3.4280948638916,390.0283203125,0.108870349824429,121.323059082031,144.430252075195,3.0,0.929135978221893,0.332364052534103,7.44626092910767,3.0,0.688508987426758,0.311491012573242,289.019073486328,-0.370817601680756,130.756225585938,0.819642424583435
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,-231.337478637695,608.474243164062,87.888412475586,253.659255981445,-0.0515058003365993,0.0368540287017822,839.811706542969,-29.0930938720703,20.8170299530029,-130.671173095703,106.330184936523,49.9101219177246,0.217999920248985,29.5943088531494,-16.4332580566406,22.6656913757324,0.188244700431824,7.31969165802002,458.520660400391,0.204176470637321,231.168060302734,343.697174072266,4.0,0.811755299568176,1.72726905345917,11.7585163116455,1.0,0.72453647851944,0.27546352148056,409.255035400391,-0.409554988145828,155.595794677734,1.07722997665405
InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,-631.756408691406,723.9638671875,141.084716796875,37.423641204834,-0.0692941546440125,0.0490032471716404,1355.72021484375,-38.1282424926758,26.9634246826172,-347.616088867188,123.398216247559,65.091667175293,0.132010400295258,43.8631019592285,-20.9795894622803,28.9768981933594,0.224263548851013,1.84215795993805,426.839294433594,0.115948215126991,161.676605224609,398.352081298828,8.0,0.775736451148987,0.0437569804489613,14.8362884521484,2.0,0.534006834030151,0.465993195772171,293.83056640625,-1.1481522321701,256.406921386719,1.3157297372818
InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,-33.5208015441895,55.7363739013672,31.8446559906006,72.4764785766602,-0.115114949643612,0.0642285570502281,89.2571716308594,-33.5208015441895,18.7029800415039,-9.76106071472168,109.358840942383,52.2237815856934,1.0,3.89558601379395,-9.76106071472168,3.14441394805908,0.375553011894226,109.358840942383,181.835311889648,0.347584366798401,52.9493827819824,16.2301063537598,1.0,0.624446988105774,27.6555805206299,5.44619846343994,0.0,0.624446988105774,0.375553011894226,181.835311889648,-0.115114949643612,109.358840942383,0.191406220197678
InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,-139.435317993164,471.817016601562,72.3788146972656,306.299438476562,-0.0209374092519283,0.0220382288098335,611.252319335938,-11.7937669754028,12.4138450622559,-78.5420761108398,13.0283651351929,24.207612991333,0.296367108821869,43.7766532897949,-6.64327430725098,35.4093475341797,0.0231291819363832,2.05940842628479,550.258483886719,0.202039510011673,244.913269042969,265.768310546875,2.0,0.976870834827423,0.0890401378273964,6.99255561828613,0.0,0.771885812282562,0.228114157915115,434.793151855469,-0.247538730502129,128.493713378906,0.837614119052887
InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,-433.301544189453,705.994506835938,177.228698730469,163.39079284668,-0.0429791249334812,0.021852795034647,1139.29602050781,-29.3391666412354,14.9175405502319,-295.787933349609,22.3737277984619,44.256706237793,0.161645844578743,54.6950302124023,-20.028018951416,31.6229686737061,0.0327754095196724,1.07721662521362,660.263916015625,0.174224615097046,288.765411376953,481.938415527344,1.0,0.967224597930908,0.0328747741878033,10.183274269104,0.0,0.619676113128662,0.38032391667366,423.014221191406,-0.634746074676514,259.623413085938,1.03421568870544
InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,-67.3214874267578,86.6607131958008,47.9593811035156,41.5971755981445,-0.0754476115107536,0.0215050131082535,153.982208251953,-24.9885292053223,7.12253999710083,-22.2971267700195,0.0,32.1110687255859,0.373046219348907,19.8279304504395,-8.27629375457764,11.7720699310303,0.0,26.8394298553467,331.203704833984,0.107733801007271,61.7365188598633,28.7023506164551,0.0,1.0,2.25221109390259,2.35901165008545,0.0,0.562796950340271,0.437203049659729,186.400451660156,-0.203263074159622,144.803268432617,0.261653810739517