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

SMILES,nHBAcc,RPCS,WPSA-2,RHSA,THSA,WPSA-3,PNSA-1,PPSA-1,nHBDon,PNSA-2,PPSA-2,WNSA-1,FNSA-1,FPSA-1,DPSA-1,PNSA-3,PPSA-3,WNSA-2,FNSA-2,FPSA-2,DPSA-2,WNSA-3,FNSA-3,FPSA-3,DPSA-3,bpol,RNCG,apol,RPSA,TPSA,RNCS,RPCG,WPSA-1
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InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,5.0,1.08336532115936,365.421875,0.881903946399689,536.588806152344,13.5218000411987,289.629577636719,318.814025878906,2.0,-545.606689453125,600.584594726562,176.223266601562,0.476017147302628,0.523982882499695,29.1844387054443,-31.3297424316406,22.2235870361328,-331.970916748047,-0.896725177764893,0.987083435058594,1146.19128417969,-19.0623817443848,-0.0514916107058525,0.0365253016352654,53.5533294677734,24.7861042022705,0.156257629394531,38.069896697998,0.118096061050892,71.8547897338867,1.89126706123352,0.12481415271759,193.980361938477
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InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,2.0,2.46113848686218,60.9398040771484,0.882175326347351,320.409454345703,6.48320722579956,160.297775268555,202.90608215332,2.0,-132.551010131836,167.784027099609,58.2207679748535,0.441343814134598,0.558656215667725,42.6083068847656,-23.7503147125244,17.8500499725342,-48.1430358886719,-0.364949345588684,0.461955517530441,300.335021972656,-8.62620544433594,-0.0653911381959915,0.0491460934281349,41.6003646850586,6.75244903564453,0.364190459251404,19.607551574707,0.117824696004391,42.7943840026855,7.75511074066162,0.150138646364212,73.6962661743164
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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%2C3-4H2,3.0,3.15318202972412,197.216262817383,0.792925357818604,460.811553955078,12.9248037338257,344.339538574219,236.814239501953,0.0,-493.435913085938,339.352996826172,200.114212036133,0.592510223388672,0.407489806413651,-107.525299072266,-48.528736114502,22.2399044036865,-286.762145996094,-0.849062561988831,0.583929777145386,832.788879394531,-28.202657699585,-0.0835041180253029,0.0382685363292694,70.7686386108398,17.6948623657227,0.194431900978088,37.9251365661621,0.207074642181396,120.342208862305,5.8306713104248,0.188113421201706,137.62548828125
InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,6.0,1.17804801464081,371.422546386719,0.785888910293579,416.599578857422,18.445930480957,170.831146240234,359.268676757812,4.0,-333.164184570312,700.665283203125,90.5575637817383,0.322262227535248,0.677737772464752,188.437515258789,-36.1543922424316,34.7970886230469,-176.610275268555,-0.628493309020996,1.32176101207733,1033.82946777344,-19.1654376983643,-0.0682029873132706,0.0656425207853317,70.9514846801758,12.3944835662842,0.154761627316475,38.6455154418945,0.214111104607582,113.500259399414,2.97188520431519,0.101241655647755,190.448257446289
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InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,3.0,0.119580149650574,200.971008300781,0.871056795120239,413.812896728516,7.48525047302246,96.7915115356445,378.278442382812,1.0,-108.243423461914,423.034576416016,45.982738494873,0.20374159514904,0.796258389949799,281.486938476562,-17.9378204345703,15.7561006546021,-51.4231986999512,-0.227847337722778,0.890467941761017,531.278015136719,-8.52171993255615,-0.0377582721412182,0.0331658534705639,33.693920135498,23.7089328765869,0.298944383859634,33.4130668640137,0.128943234682083,61.2570571899414,7.68777799606323,0.211244091391563,179.708724975586
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InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,16.0,0.0415709801018238,2877.7919921875,0.865059971809387,1011.57415771484,54.6760749816895,598.509826660156,570.859008789062,6.0,-2580.18188476562,2460.97875976562,699.878723144531,0.511822938919067,0.48817703127861,-27.6508178710938,-88.9742202758789,46.7569122314453,-3017.18408203125,-2.20647382736206,2.10453605651855,5041.16064453125,-104.043678283691,-0.0760873854160309,0.0399847440421581,135.731140136719,44.7465896606445,0.0701452046632767,99.1574096679688,0.13493999838829,157.794631958008,1.39657998085022,0.0689190328121185,667.544677734375
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InChI%3D1S%2FC16H23NO6%2Fc1-9-13%2818%2923-11-5-7-17-6-4-10%2812%2811%2917%298-22-14%2819%2916%283%2C21%2915%289%2C2%2920%2Fh4%2C9%2C11-12%2C20-21H%2C5-8H2%2C1-3H3,7.0,0.208989128470421,561.194030761719,0.759234189987183,416.970458984375,12.9229412078857,125.125373840332,424.073394775391,2.0,-301.500396728516,1021.84143066406,68.7186965942383,0.227832585573196,0.772167384624481,298.947998046875,-29.2456703186035,23.5305366516113,-165.583633422852,-0.548982262611389,1.86060404777527,1323.341796875,-16.0616855621338,-0.0532515235245228,0.0428452081978321,52.7762069702148,32.8717613220215,0.159876197576523,49.4082374572754,0.240765810012817,132.228286743164,1.74383449554443,0.123063117265701,232.900573730469
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InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,7.0,0.0,456.754760742188,0.830118417739868,449.654510498047,13.0254364013672,190.483825683594,351.191314697266,5.0,-457.360382080078,843.226379394531,103.180351257324,0.351656943559647,0.648343026638031,160.707489013672,-41.5542335510254,24.0465831756592,-247.740737915039,-0.8443443775177,1.55670130252838,1300.58679199219,-22.5088939666748,-0.0767143070697784,0.0443929992616177,65.6008148193359,27.6799335479736,0.14510703086853,41.1020660400391,0.169881567358971,92.020622253418,2.89273858070374,0.167336493730545,190.231597900391
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InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,2.0,21.0246028900146,30.7204189300537,0.509329438209534,142.621109008789,5.50027227401733,91.103889465332,188.913528442383,0.0,-52.9073448181152,109.708961486816,25.5106754302979,0.325350791215897,0.674649178981781,97.8096313476562,-25.8704452514648,19.6426086425781,-14.814977645874,-0.188943058252335,0.391793340444565,162.616302490234,-7.24417495727539,-0.0923886969685555,0.0701478123664856,45.513053894043,7.24682807922363,0.542436063289642,9.55117225646973,0.490670561790466,137.396301269531,18.2903900146484,0.454169511795044,52.8990745544434
InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,3.0,2.72217440605164,157.3193359375,0.889684557914734,387.651123046875,8.64364719390869,124.801078796387,310.916412353516,3.0,-144.927825927734,361.05810546875,54.3780136108398,0.286426603794098,0.713573396205902,186.115341186523,-17.9926261901855,19.8377323150635,-63.1475868225098,-0.332618772983551,0.82865184545517,505.985931396484,-7.83970212936401,-0.0412942469120026,0.0455288849771023,37.8303604125977,17.7181053161621,0.252102106809616,34.4218940734863,0.110315442085266,48.0663681030273,8.43482303619385,0.161911249160767,135.471725463867
InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,4.0,3.30855751037598,230.262390136719,0.742140114307404,395.136505126953,12.0850973129272,237.177993774414,295.250457763672,2.0,-347.412628173828,432.475738525391,126.280303955078,0.445464551448822,0.554535448551178,58.0724563598633,-38.3347854614258,22.6980686187744,-184.972351074219,-0.6525057554245,0.812270224094391,779.888366699219,-20.410530090332,-0.0719998851418495,0.0426312126219273,61.0328559875488,16.8516902923584,0.237119242548943,38.2123107910156,0.257859885692596,137.291931152344,6.05733966827393,0.149858996272087,157.199737548828
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InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,2.0,6.48050212860107,209.130798339844,0.826378345489502,445.469604492188,13.6281700134277,249.458526611328,289.603973388672,1.0,-334.174041748047,387.952789306641,134.473739624023,0.462763637304306,0.537236392498016,40.1454544067383,-32.6960182189941,25.2812423706055,-180.140701293945,-0.619917035102844,0.719680488109589,722.126831054688,-17.6251983642578,-0.0606534779071808,0.0468985363841057,57.9772605895996,14.9216556549072,0.256904035806656,35.0603446960449,0.173621654510498,93.5929260253906,7.3529167175293,0.163838446140289,156.114654541016
InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,4.0,0.738881587982178,635.917297363281,0.952815473079681,734.107421875,24.0199165344238,272.904174804688,497.557067871094,0.0,-452.706939697266,825.372253417969,210.262100219727,0.354208827018738,0.645791172981262,224.652877807617,-34.4833755493164,31.1760234832764,-348.793151855469,-0.587579131126404,1.07127022743225,1278.07922363281,-26.5681037902832,-0.044756792485714,0.0404641032218933,65.6593933105469,26.4701042175293,0.227870553731918,47.8678932189941,0.0471845231950283,36.3538475036621,5.23702192306519,0.101270936429501,383.348449707031
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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,0.0,0.0,9.29520702362061,1.0,477.282928466797,0.211671128869057,465.491882324219,11.791051864624,0.0,-768.851989746094,19.4752559661865,222.171325683594,0.97529548406601,0.0247045326977968,-453.700836181641,-69.8559036254883,0.44349193572998,-366.959930419922,-1.6108934879303,0.040804423391819,788.327209472656,-33.3410301208496,-0.146361619234085,0.000929201312828809,70.2993927001953,5.71320676803589,0.0970427170395851,42.2467918395996,0.0,0.0,4.16572570800781,0.136416077613831,5.62766790390015
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InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,4.0,0.0607468597590923,122.310546875,0.924470603466034,355.895690917969,4.94157600402832,64.4248123168945,320.547607421875,0.0,-63.8549957275391,317.712493896484,24.8017768859863,0.16734915971756,0.83265084028244,256.122802734375,-7.68980836868286,12.836181640625,-24.5824127197266,-0.165869012475014,0.825286328792572,381.567474365234,-2.96036410331726,-0.0199749581515789,0.0333431176841259,20.5259895324707,34.0557250976562,0.265562266111374,30.2942733764648,0.0755294114351273,29.0767402648926,7.14695119857788,0.275679409503937,123.401992797852
InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,7.0,1.08122885227203,241.105133056641,0.823199272155762,363.756011962891,11.2396020889282,92.0949249267578,349.785949707031,3.0,-143.659576416016,545.6337890625,40.6949844360352,0.208415731787682,0.791584253311157,257.691009521484,-22.531042098999,25.4358196258545,-63.4804191589355,-0.325109302997589,1.23479843139648,689.293395996094,-9.95603656768799,-0.0509889535605907,0.0575626194477081,47.9668617248535,18.9028987884521,0.186314940452576,27.2971019744873,0.176800698041916,78.1248474121094,1.1797970533371,0.139759227633476,154.563705444336
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InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,2.0,7.40283679962158,61.862865447998,0.765014410018921,358.513031005859,8.87494850158691,339.098663330078,129.537002563477,0.0,-345.562774658203,132.006317138672,158.913726806641,0.723586976528168,0.276413023471832,-209.561676025391,-57.2201309204102,18.9378433227539,-161.943054199219,-0.737380504608154,0.281682193279266,477.569091796875,-26.815393447876,-0.12209939211607,0.0404105894267559,76.1579742431641,3.0,0.25131094455719,25.0,0.234985619783401,110.12264251709,13.7671957015991,0.15365169942379,60.7056541442871
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InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,3.0,0.5514235496521,328.100891113281,0.90580815076828,562.993408203125,12.4052095413208,200.471496582031,421.065673828125,0.0,-251.329299926758,527.88623046875,124.600486755371,0.322541445493698,0.677458524703979,220.594161987305,-21.524751663208,19.9589176177979,-156.210494995117,-0.404367297887802,0.849323630332947,779.215515136719,-13.3784332275391,-0.0346314795315266,0.0321121886372566,41.4836692810059,26.7821407318115,0.229445099830627,46.2578582763672,0.09419184923172,58.5437355041504,8.74947643280029,0.153807818889618,261.707946777344
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InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,4.0,0.283418327569962,305.940216064453,0.860500395298004,476.661560058594,11.8054294586182,155.234970092773,398.700347900391,3.0,-215.040603637695,552.303161621094,85.9901275634766,0.28024023771286,0.71975976228714,243.465377807617,-22.8762378692627,21.3119277954102,-119.118583679199,-0.388205260038376,0.997053563594818,767.34375,-12.6719560623169,-0.0412976704537868,0.0384736768901348,44.1881637573242,22.3889331817627,0.198432177305222,37.8910675048828,0.139499619603157,77.2737655639648,9.22828388214111,0.16689071059227,220.854202270508
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InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,1.0,0.916633725166321,302.473968505859,0.831334292888641,455.640502929688,11.6825160980225,129.552276611328,418.531097412109,0.0,-170.827865600586,551.875854492188,71.0054397583008,0.236373290419579,0.76362669467926,288.978820800781,-26.0737075805664,21.3152179718018,-93.6279067993164,-0.311682254076004,1.00691962242126,722.703735351562,-14.2905654907227,-0.047572523355484,0.0388904698193073,47.3889274597168,19.82448387146,0.260506629943848,32.329517364502,0.168665692210197,92.4428634643555,3.94687223434448,0.202409699559212,229.389923095703
InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,3.0,1.68193423748016,57.6056480407715,0.707884132862091,227.761688232422,4.93849849700928,142.032592773438,179.717361450195,2.0,-141.496139526367,179.038558959961,45.6989822387695,0.441437810659409,0.558562159538269,37.6847610473633,-27.8656196594238,15.3488702774048,-45.5263748168945,-0.439770489931107,0.556452453136444,320.534698486328,-8.9657621383667,-0.0866064429283142,0.0477043427526951,43.2144927978516,9.27044868469238,0.335732817649841,16.61155128479,0.292115867137909,93.9882736206055,10.1732120513916,0.23456983268261,57.8240547180176
InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,3.0,2.93302989006042,73.6974411010742,0.8732750415802,304.095489501953,3.80374073982239,96.21142578125,252.012771606445,0.0,-80.7974319458008,211.637924194336,33.5031433105469,0.276291608810425,0.723708391189575,155.801345825195,-15.5320749282837,10.9232521057129,-28.1356220245361,-0.232027053833008,0.607763409614563,292.435363769531,-5.40864419937134,-0.0446036644279957,0.0313684456050396,26.4553279876709,15.4240703582764,0.359111726284027,20.0739307403564,0.126724973320961,44.1287002563477,0.552263081073761,0.431778222322464,87.7569427490234
InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,3.0,,,,,,,,1.0,,,,,,,,,,,,,,,,,18.364070892334,,33.9739303588867,,,,,
InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,6.0,0.775791168212891,840.672729492188,0.796342492103577,604.838745117188,19.7219619750977,342.723358154297,416.797546386719,3.0,-910.134948730469,1106.84606933594,260.305572509766,0.451236248016357,0.548763751983643,74.0741882324219,-47.6084213256836,25.9663181304932,-691.266479492188,-1.19830131530762,1.45729506015778,2016.98095703125,-36.1595916748047,-0.0626821741461754,0.0341877602040768,73.5747375488281,25.2497253417969,0.135113060474396,55.2942733764648,0.203657537698746,154.682159423828,0.415569573640823,0.11162219196558,316.566467285156
InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,3.0,3.75145578384399,85.6901321411133,0.676061451435089,232.514297485352,6.3122730255127,112.184089660645,231.740692138672,2.0,-120.61360168457,249.153686523438,38.5828895568848,0.3261878490448,0.6738121509552,119.556602478027,-31.6388874053955,18.3536434173584,-41.482006072998,-0.350697606801987,0.724442362785339,369.767303466797,-10.8813972473145,-0.091993622481823,0.0533652864396572,49.9925308227539,12.55006980896,0.365571349859238,18.3139305114746,0.323938518762589,111.410491943359,16.8242683410645,0.195593938231468,79.7013702392578
InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,5.0,3.57984781265259,194.643218994141,0.807917535305023,372.134857177734,9.97348499298096,141.120147705078,319.489837646484,2.0,-186.654266357422,422.577056884766,65.001350402832,0.306376665830612,0.69362336397171,178.369689941406,-24.1590175628662,21.6527767181396,-85.9748153686523,-0.405232787132263,0.917429268360138,609.231323242188,-11.1278839111328,-0.0524500533938408,0.0470089204609394,45.8117942810059,17.3052768707275,0.210286468267441,32.1947212219238,0.192082479596138,88.4751052856445,7.07911062240601,0.143205851316452,147.160202026367
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,2.0,7.85290241241455,79.168342590332,0.681762635707855,260.308929443359,7.90694904327393,188.905578613281,192.911956787109,2.0,-203.039886474609,207.346008300781,72.1274642944336,0.494753569364548,0.505246460437775,4.00636529922485,-40.4145164489746,20.7087097167969,-77.5241851806641,-0.531772017478943,0.543049991130829,410.385894775391,-15.4309711456299,-0.105847723782063,0.0542371906340122,61.1232261657715,13.5120697021484,0.367468804121017,23.1719303131104,0.318237364292145,121.508605957031,6.76045083999634,0.195151627063751,73.6571655273438
InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,5.0,2.17865538597107,477.189453125,0.822079122066498,508.411041259766,18.0600891113281,242.303115844727,376.142272949219,2.0,-497.045745849609,771.595153808594,149.85124206543,0.391793876886368,0.60820609331131,133.839141845703,-39.6577339172363,29.2023983001709,-307.395629882812,-0.803701877593994,1.24763667583466,1268.64086914062,-24.5261421203613,-0.0641248747706413,0.0472190417349339,68.8601303100586,26.7405185699463,0.192262098193169,50.0034828186035,0.177920877933502,110.03434753418,7.1727819442749,0.10226733237505,232.623443603516
InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,4.0,,,,,,,,3.0,,,,,,,,,,,,,,,,,11.6472415924072,,22.168758392334,,,,,
InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,4.0,,,,,,,,1.0,,,,,,,,,,,,,,,,,15.2176561355591,,27.0223445892334,,,,,
InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,8.0,0.0626083388924599,792.601623535156,0.785573899745941,505.593933105469,13.0789632797241,182.032363891602,461.565826416016,0.0,-485.685455322266,1231.51623535156,117.155708312988,0.282835423946381,0.717164576053619,279.533477783203,-39.3776359558105,20.321626663208,-312.586273193359,-0.754640758037567,1.91348600387573,1717.20166015625,-25.343376159668,-0.0611835718154907,0.0315750204026699,59.6992645263672,41.076587677002,0.115610256791115,61.6774101257324,0.21442611515522,138.004257202148,0.217301622033119,0.110600642859936,297.062957763672
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,1.0,9.56480884552002,15.9315586090088,0.773172378540039,214.438507080078,2.91013550758362,110.932479858398,166.416412353516,0.0,-38.2907981872559,57.4423027038574,30.7670021057129,0.399974495172501,0.600025534629822,55.4839286804199,-20.4081745147705,10.4926881790161,-10.6199102401733,-0.138060033321381,0.207112058997154,95.7331008911133,-5.66018486022949,-0.0735830366611481,0.0378320887684822,30.9008617401123,3.93962097167969,0.745722830295563,8.38037872314453,0.226827636361122,62.9103927612305,46.9137153625488,0.416630834341049,46.1554069519043
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,5.9479193687439,22.4106941223145,1.0,356.175018310547,3.72813415527344,174.857513427734,181.317504882812,0.0,-60.6787185668945,62.9204559326172,62.2798805236816,0.490931421518326,0.509068548679352,6.45999813079834,-17.0932464599609,10.4671401977539,-21.6122436523438,-0.170362085103989,0.176656007766724,123.599174499512,-6.0881872177124,-0.0479911416769028,0.0293876323848963,27.5603866577148,5.88603496551514,0.377663969993591,12.5539646148682,0.0,0.0,26.2731113433838,0.187073335051537,64.5807723999023
InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,2.0,,,,,,,,2.0,,,,,,,,,,,,,,,,,13.7644491195679,,25.5935516357422,,,,,
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InChI%3D1S%2FC23H31NO2%2Fc1-6-22%2826-19%283%2925%2923%2817-18%282%2924%284%295%2C20-13-9-7-10-14-20%2921-15-11-8-12-16-21%2Fh7-16%2C18%2C22H%2C6%2C17H2%2C1-5H3,3.0,0.0280046984553337,559.798950195312,0.962956130504608,625.283447265625,13.9108085632324,154.59733581543,494.740081787109,0.0,-269.393157958984,862.107971191406,100.385833740234,0.238084748387337,0.761915266513824,340.142730712891,-13.8933935165405,21.4230823516846,-174.927047729492,-0.41487392783165,1.32767331600189,1131.50109863281,-9.02149963378906,-0.0213962625712156,0.0329922176897526,35.3164749145508,38.7434158325195,0.1786098331213,63.8545837402344,0.037043884396553,24.0539798736572,0.0305196307599545,0.148414939641953,321.253234863281
InChI%3D1S%2FC5H11N3O2%2Fc1-4%282%293-8%287-10%295%286%299%2Fh4H%2C3H2%2C1-2H3%2C%28H2%2C6%2C9%29,3.0,0.99083948135376,73.8206558227539,0.775496661663055,254.100250244141,4.9729151725769,97.2545318603516,230.406768798828,2.0,-95.0971221923828,225.295623779297,31.8665447235107,0.296814203262329,0.703185796737671,133.152236938477,-19.316780090332,15.1769990921021,-31.1596450805664,-0.290229946374893,0.687586903572083,320.392730712891,-6.32936143875122,-0.0589535050094128,0.0463191717863083,34.4937782287598,13.6432771682739,0.342060387134552,21.0387229919434,0.224503323435783,73.5610427856445,4.83177995681763,0.238686218857765,75.4953765869141
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InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,16.0,0.122179463505745,5815.41845703125,0.762782156467438,1022.49792480469,55.9264907836914,577.598693847656,762.886108398438,8.0,-3284.62329101562,4338.294921875,774.262268066406,0.430887907743454,0.569112122058868,185.287460327148,-97.8617935180664,41.7210922241211,-4402.9873046875,-2.45032477378845,3.23636269569397,7622.91845703125,-131.182250976562,-0.073004774749279,0.0311238840222359,139.582885742188,73.4192123413086,0.0690142884850502,112.31078338623,0.237217828631401,317.986877441406,0.011792691424489,0.0462505519390106,1022.63726806641
InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,3.0,2.41691994667053,121.799713134766,0.776100039482117,299.289733886719,7.17129135131836,132.012420654297,253.620513916016,2.0,-164.400283813477,315.843658447266,50.908332824707,0.342326611280441,0.657673358917236,121.608100891113,-29.6211395263672,18.5961589813232,-63.3981628417969,-0.426312863826752,0.81902664899826,480.243927001953,-11.4228868484497,-0.076811745762825,0.0482224375009537,48.2173004150391,14.7364835739136,0.315609008073807,23.167516708374,0.223899960517883,86.3432006835938,9.68027687072754,0.168862283229828,97.8044204711914
InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,1.0,4.63410377502441,319.042175292969,0.974563777446747,649.453674316406,10.9848785400391,352.379364013672,314.025115966797,0.0,-537.225036621094,478.751525878906,234.827194213867,0.528777003288269,0.471222996711731,-38.354248046875,-43.1173706054688,16.4838008880615,-358.009185791016,-0.806154608726501,0.718409836292267,1015.9765625,-28.7336101531982,-0.0647014975547791,0.0247354283928871,59.6011734008789,25.5923118591309,0.177592813968658,41.7276878356934,0.0254362374544144,16.9508228302002,0.0,0.273385167121887,209.267761230469
InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,0.0,,,,,,,,0.0,,,,,,,,,,,,,,,,,9.88482761383057,,34.1111717224121,,,,,
InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,3.0,0.754255592823029,157.350143432617,0.860834181308746,460.073425292969,9.35785579681396,310.608856201172,223.841812133789,1.0,-408.537719726562,294.414733886719,166.005111694336,0.58117401599884,0.418825954198837,-86.7670440673828,-40.8120040893555,17.5092964172363,-218.343246459961,-0.764406740665436,0.550873517990112,702.952453613281,-21.8120040893555,-0.0763625279068947,0.0327612943947315,58.3213005065918,11.4884490966797,0.228440493345261,38.1115493774414,0.139165803790092,74.3772583007812,4.46074867248535,0.148967191576958,119.63240814209
InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,2.0,9.89346885681152,44.8999443054199,0.681380271911621,209.230728149414,6.13271522521973,140.415588378906,166.653381347656,1.0,-123.200103759766,146.221038818359,43.1172676086426,0.457277029752731,0.542722940444946,26.2377891540527,-28.0862102508545,19.9717845916748,-37.8309288024902,-0.4012131690979,0.476183086633682,269.421142578125,-8.62440299987793,-0.0914654806256294,0.0650400593876839,48.0579948425293,9.29282760620117,0.39274725317955,15.6091718673706,0.318619757890701,97.8382339477539,14.2384996414185,0.250124216079712,51.1740798950195
InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,8.0,0.346109837293625,504.323059082031,0.590819895267487,333.381561279297,18.9431209564209,249.618881225586,314.650421142578,5.0,-709.041259765625,893.763061523438,140.852279663086,0.442375421524048,0.557624578475952,65.0315475463867,-67.6038589477539,33.5710639953613,-400.090209960938,-1.25656533241272,1.58392989635468,1602.80432128906,-38.1467819213867,-0.119807787239552,0.0594947524368763,101.174919128418,22.7653121948242,0.138348758220673,37.6026878356934,0.409180074930191,230.887771606445,4.23945713043213,0.083375409245491,177.547592163086
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,1.0,12.3852586746216,53.796703338623,0.859255433082581,327.736358642578,6.392991065979,138.279525756836,243.139465332031,0.0,-80.2150268554688,141.043579101562,52.7424430847168,0.362539708614349,0.637460291385651,104.859939575195,-20.7760009765625,16.7610702514648,-30.5955371856689,-0.210306853055954,0.369786441326141,221.258605957031,-7.92436170578003,-0.054470282047987,0.0439439825713634,37.5370712280273,9.70365619659424,0.513765335083008,16.6963443756104,0.140744581818581,53.6826591491699,27.5802917480469,0.245679840445518,92.7380142211914
InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,2.0,6.23883295059204,20.5836238861084,0.731523513793945,200.114807128906,2.16709089279175,115.949317932129,157.609649658203,0.0,-55.3549308776855,75.2438278198242,31.7189769744873,0.423854947090149,0.576145052909851,41.6603240966797,-20.8672542572021,7.92184209823608,-15.1428375244141,-0.202351003885269,0.275055259466171,130.598770141602,-5.70842456817627,-0.0762806460261345,0.0289584454149008,28.7890968322754,7.74403476715088,0.504935622215271,12.7159652709961,0.268476486206055,73.4441528320312,30.6057147979736,0.486229360103607,43.1155319213867
InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,1.0,2.57689356803894,19.4739456176758,1.0,265.785583496094,1.87657904624939,54.4170570373535,211.368515014648,0.0,-18.8632831573486,73.2693862915039,14.4632682800293,0.204740449786186,0.795259535312653,156.951461791992,-6.70016574859619,7.0605001449585,-5.01358842849731,-0.0709718093276024,0.275671035051346,92.1326675415039,-1.78080725669861,-0.0252089146524668,0.0265646483749151,13.7606658935547,10.3636560440063,0.479591101408005,13.6163444519043,0.0,0.0,2.01989269256592,0.128855422139168,56.1786994934082
InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,3.0,2.41535997390747,151.213333129883,0.902305901050568,421.364440917969,9.68372631072998,229.953552246094,237.03271484375,3.0,-314.136077880859,323.806823730469,107.385147094727,0.492420375347137,0.507579624652863,7.07915353775024,-30.629825592041,20.7366409301758,-146.697235107422,-0.672688066959381,0.693396866321564,637.94287109375,-14.3037071228027,-0.0655904188752174,0.044405248016119,51.3664665222168,15.9944839477539,0.20823435485363,32.7455177307129,0.0976941287517548,45.6218147277832,0.110394142568111,0.104883171617985,110.691017150879
InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,1.0,4.01581907272339,101.036506652832,0.894052982330322,376.611907958984,8.16984081268311,160.580429077148,260.660736083984,1.0,-147.762619018555,239.854309082031,67.6430892944336,0.381207853555679,0.618792176246643,100.080291748047,-19.0939960479736,19.3946876525879,-62.2436943054199,-0.350779145956039,0.569399058818817,387.616943359375,-8.04317665100098,-0.0453279465436935,0.0460417680442333,38.4886817932129,11.0948629379272,0.335337489843369,29.023136138916,0.10594704002142,44.6292533874512,8.00292587280273,0.134866386651993,109.801025390625
InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,1.0,1.19537198543549,18.4417610168457,1.0,273.42138671875,1.82619524002075,95.7683181762695,177.653076171875,0.0,-36.3595962524414,67.448127746582,26.1851062774658,0.350259065628052,0.649740934371948,81.8847503662109,-11.1173696517944,6.67905044555664,-9.94149112701416,-0.132980063557625,0.246681973338127,103.807723999023,-3.0397264957428,-0.0406602025032043,0.024427680298686,17.7964191436768,8.47524166107178,0.405615746974945,11.3247575759888,0.0,0.0,3.07021713256836,0.281850904226303,48.5741500854492
InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,3.0,3.03933548927307,735.294494628906,0.946662664413452,742.928405761719,27.0661449432373,224.537933349609,560.248901367188,0.0,-375.507263183594,936.935302734375,176.214416503906,0.286113291978836,0.713886737823486,335.7109375,-28.3422737121582,34.4885292053223,-294.693145751953,-0.478483110666275,1.19387233257294,1312.44250488281,-22.2426433563232,-0.036114614456892,0.0439463667571545,62.8308029174805,35.6897621154785,0.204955026507378,50.0242385864258,0.0533373169600964,41.8584251403809,2.51569819450378,0.182491928339005,439.675964355469
InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,3.0,0.0,314.957305908203,0.974678754806519,518.588134765625,11.0860786437988,116.655448913574,415.405151367188,0.0,-166.235504150391,591.957641601562,62.0677680969238,0.219252198934555,0.780747830867767,298.749694824219,-8.9542760848999,20.8361206054688,-88.4473571777344,-0.312437176704407,1.11257553100586,758.193115234375,-4.76421785354614,-0.0168294310569763,0.039161179214716,29.790397644043,29.2665538787842,0.254213362932205,47.5914459228516,0.0253212247043848,13.4724254608154,0.781888484954834,0.0930694490671158,221.020706176758
InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,4.0,0.154931992292404,115.843002319336,0.767170488834381,296.374176025391,5.58423471450806,125.811172485352,260.509948730469,1.0,-144.815887451172,299.861938476562,48.603515625,0.325664728879929,0.674335241317749,134.698791503906,-25.5409984588623,14.4549026489258,-55.9454383850098,-0.374858826398849,0.776198625564575,444.677825927734,-9.86702728271484,-0.0661133900284767,0.0374168083071709,39.9959030151367,15.9212770462036,0.290560126304626,23.6007232666016,0.232829496264458,89.9469528198242,5.38690948486328,0.205271109938622,100.640502929688
InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,4.0,1.58721709251404,250.757522583008,0.660694003105164,310.464050292969,12.6965761184692,191.653427124023,278.252532958984,4.0,-367.553436279297,533.633422851562,90.0590896606445,0.407854855060577,0.592145144939423,86.5990982055664,-44.8554878234863,27.0193977355957,-172.715545654297,-0.782185077667236,1.13561737537384,901.186828613281,-21.0778617858887,-0.0954563096165657,0.0574995838105679,71.874885559082,18.3141040802002,0.190218016505241,35.0678939819336,0.339305967092514,159.44189453125,5.83431720733643,0.114248722791672,130.752517700195
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,36.1973991394043,6.16369867324829,1.0,323.579528808594,3.08184933662415,178.978622436523,144.60090637207,0.0,-23.5771083831787,19.0484809875488,57.913818359375,0.553120970726013,0.446878999471664,-34.3777275085449,-11.7885541915894,9.52424049377441,-7.62906932830811,-0.072863407433033,0.0588680058717728,42.6255874633789,-3.81453466415405,-0.0364317037165165,0.0294340029358864,21.3127937316895,0.839999973773956,0.5,7.88000011444092,0.0,0.0,42.0889625549316,0.5,46.7898902893066
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InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,2.0,2.9080855846405,255.748123168945,0.677567422389984,321.692047119141,11.3414373397827,143.335876464844,331.439117431641,4.0,-232.957015991211,538.672302246094,68.0522918701172,0.301902770996094,0.698097229003906,188.103225708008,-36.4773216247559,23.8880271911621,-110.602157592773,-0.490668267011642,1.13458442687988,771.629272460938,-17.3185195922852,-0.0768307596445084,0.0503144189715385,60.365348815918,21.4309329986572,0.237814456224442,37.2950668334961,0.322432607412338,153.082931518555,6.07509899139404,0.134002491831779,157.358993530273
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InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,2.0,1.14022278785706,291.25390625,0.971898972988129,604.052551269531,12.236346244812,190.307083129883,431.210784912109,0.0,-206.815673828125,468.617095947266,118.279251098633,0.306197285652161,0.693802714347839,240.903701782227,-10.5688352584839,19.6878433227539,-128.539642333984,-0.332759022712708,0.753988146781921,675.432800292969,-6.5687198638916,-0.0170048773288727,0.031677033752203,30.2566776275635,28.0105533599854,0.258293598890305,46.7894477844238,0.0281010288745165,17.4652919769287,2.54847049713135,0.0585708767175674,268.005218505859
InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,1.0,1.88814032077789,111.520500183105,1.0,435.538543701172,6.05785274505615,123.24959564209,312.288940429688,0.0,-101.054817199707,256.051971435547,53.6799468994141,0.28298208117485,0.717017948627472,189.039337158203,-16.4821224212646,13.908878326416,-44.0132675170898,-0.232022687792778,0.587897419929504,357.106781005859,-7.17859983444214,-0.0378430895507336,0.0319348983466625,30.3910026550293,16.3544845581055,0.208086460828781,28.7455158233643,0.0,0.0,10.2757987976074,0.10408665984869,136.013870239258
InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,3.0,,,,,,,,1.0,,,,,,,,,,,,,,,,,13.5580348968506,,26.821964263916,,,,,
InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,1.0,1.37178456783295,16.5941467285156,0.90208637714386,210.427276611328,2.10299205780029,92.3404541015625,140.926864624023,0.0,-46.6121559143066,71.1378936767578,21.5400123596191,0.39585679769516,0.60414320230484,48.5864143371582,-18.1790561676025,9.01537322998047,-10.8730936050415,-0.199822917580605,0.304962962865829,117.750053405762,-4.2405800819397,-0.07793228328228,0.038648247718811,27.194429397583,7.80203485488892,0.717675685882568,9.83596515655518,0.0979136228561401,22.8400497436523,16.3917484283447,0.29079881310463,32.8736343383789
InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,3.0,0.559846520423889,71.4334411621094,0.821502685546875,293.332366943359,3.22554612159729,130.566497802734,226.501571655273,0.0,-115.321731567383,200.055541992188,46.6211318969727,0.365662783384323,0.634337186813354,95.93505859375,-25.3883571624756,9.03342056274414,-41.1777076721191,-0.322968482971191,0.560272812843323,315.377258300781,-9.0653715133667,-0.0711022838950157,0.0252988766878843,34.4217758178711,14.4660701751709,0.337355077266693,21.8339290618896,0.178497329354286,63.7356986999512,11.0966510772705,0.164832636713982,80.8764801025391
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,2.0,11.2147340774536,17.1031703948975,0.532720923423767,152.189483642578,4.25280427932739,215.962219238281,69.7211074829102,1.0,-185.440780639648,59.8675804138184,61.6968078613281,0.755949676036835,0.244050309062004,-146.241119384766,-42.6541328430176,14.8864278793335,-52.9773406982422,-0.649113059043884,0.209559246897697,245.308364868164,-12.1855745315552,-0.149305641651154,0.0521081425249577,57.5405616760254,3.98441410064697,0.382776528596878,10.8175859451294,0.467279106378555,133.493850708008,14.1604518890381,0.354477733373642,19.9181575775146
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.0,4.47254991531372,133.268463134766,0.884075939655304,392.678375244141,8.33852767944336,122.123458862305,322.044708251953,0.0,-113.77921295166,300.040588378906,54.243350982666,0.274948716163635,0.725051283836365,199.921234130859,-19.7007007598877,18.7733573913574,-50.5371055603027,-0.256162464618683,0.675511240959167,413.819793701172,-8.7504243850708,-0.0443541519343853,0.0422663278877735,38.4740600585938,16.9504833221436,0.338667839765549,27.2055168151855,0.115924082696438,51.4897880554199,8.71896743774414,0.170934543013573,143.0419921875
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InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,2.0,3.28197312355042,170.285202026367,0.92272162437439,476.159790039062,11.805079460144,242.412033081055,273.626342773438,2.0,-292.341979980469,329.985534667969,125.093910217285,0.469755828380585,0.530244171619415,31.2143077850342,-31.7275867462158,22.8763599395752,-150.859680175781,-0.566512107849121,0.639459311962128,622.327514648438,-16.372652053833,-0.0614829994738102,0.0443307347595692,54.603946685791,12.6384840011597,0.249430686235428,37.4415168762207,0.077278345823288,39.8785934448242,5.23794031143188,0.102954588830471,141.201690673828
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InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,1.0,0.746717870235443,120.880699157715,1.0,455.310607910156,4.87727451324463,84.8198852539062,370.49072265625,0.0,-60.7812347412109,265.490631103516,38.6193962097168,0.186290144920349,0.813709855079651,285.670867919922,-8.50973129272461,10.7119722366333,-27.6743412017822,-0.133493989706039,0.583097815513611,326.271850585938,-3.87457132339478,-0.0186899472028017,0.0235267356038094,19.2217044830322,25.6685543060303,0.227353751659393,35.2714462280273,0.0,0.0,0.0,0.0627406388521194,168.688369750977
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,2.0,2.40755867958069,61.9214286804199,0.88392698764801,316.246185302734,6.64994716644287,149.959808349609,207.814331054688,2.0,-124.891075134277,173.074081420898,53.6517372131348,0.419146567583084,0.580853402614594,57.8545227050781,-22.2427272796631,18.5869979858398,-44.6827964782715,-0.349077999591827,0.483752369880676,297.965148925781,-7.95787191390991,-0.0621697455644608,0.0519517660140991,40.8297233581543,6.75244903564453,0.363095372915268,19.607551574707,0.116073034703732,41.5279273986816,7.79595613479614,0.149083182215691,74.3505859375
InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,0.0,4.97719097137451,55.2563095092773,0.668871760368347,206.639663696289,4.95454740524292,113.517692565918,195.419952392578,2.0,-103.897644042969,178.859100341797,35.0698890686035,0.367445319890976,0.632554650306702,81.9022598266602,-24.7950191497803,16.0373687744141,-32.0978927612305,-0.336306184530258,0.578948855400085,282.756744384766,-7.66011476516724,-0.0802589729428291,0.0519113466143608,40.8323860168457,8.74565601348877,0.390879392623901,19.2583446502686,0.331128269433975,102.297988891602,13.4583473205566,0.238082319498062,60.3725814819336
InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,3.0,,,,,,,,0.0,,,,,,,,,,,,,,,,,16.9592418670654,,13.5567579269409,,,,,
InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,4.0,2.30035495758057,224.044708251953,0.855375528335571,484.611114501953,12.9037675857544,261.634246826172,304.913513183594,2.0,-339.325164794922,395.455993652344,148.228302001953,0.461804389953613,0.538195610046387,43.2792663574219,-24.7171249389648,22.7761325836182,-192.243927001953,-0.598934769630432,0.69800990819931,734.781127929688,-14.0034322738647,-0.0436276085674763,0.0402016080915928,47.4932594299316,17.078483581543,0.214430093765259,35.2815170288086,0.144624456763268,81.9366607666016,8.38696765899658,0.146045953035355,172.748077392578
InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,2.0,10.8689489364624,86.693244934082,0.798667550086975,303.936462402344,7.88238716125488,115.119499206543,265.434936523438,1.0,-98.800537109375,227.807754516602,43.8092346191406,0.302504688501358,0.697495341300964,150.3154296875,-22.4128894805908,20.7129020690918,-37.5989837646484,-0.259622603654861,0.598620653152466,326.608276367188,-8.52932453155518,-0.0588953569531441,0.0544282272458076,43.1257934570312,12.55006980896,0.459469020366669,19.2719306945801,0.201332449913025,76.6179580688477,14.7731409072876,0.244436547160149,101.012435913086
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InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,4.0,0.0261548198759556,142.639282226562,0.724462389945984,296.151489257812,6.76776170730591,182.981674194336,225.806259155273,3.0,-282.756561279297,348.932250976562,74.8006973266602,0.447620034217834,0.552379965782166,42.8245887756348,-38.4415512084961,16.5556793212891,-115.587471008301,-0.691695034503937,0.853577613830566,631.688781738281,-15.7144412994385,-0.0940378829836845,0.0404994338750839,54.9972305297852,15.694483757019,0.250213623046875,23.9695167541504,0.275537580251694,112.636436462402,6.09255886077881,0.138611242175102,92.3068695068359
InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,4.0,1.82117080688477,208.61457824707,0.761903762817383,383.190185546875,10.8893814086914,228.374221801758,274.563537597656,1.0,-345.012329101562,414.792022705078,114.858024597168,0.454080492258072,0.54591953754425,46.189323425293,-38.2025489807129,21.6515483856201,-173.519729614258,-0.685994029045105,0.824738264083862,759.804321289062,-19.2135047912598,-0.0759587958455086,0.043050155043602,59.8540954589844,17.4040699005127,0.221331477165222,30.115930557251,0.238096222281456,119.747581481934,9.23428916931152,0.155670285224915,138.08837890625
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,2.0,2.24998354911804,55.7003173828125,0.414259552955627,120.973403930664,7.2181077003479,113.956497192383,178.066711425781,2.0,-122.066535949707,190.739349365234,33.2779426574707,0.39023095369339,0.60976904630661,64.110221862793,-32.729061126709,24.7175827026367,-35.6462631225586,-0.418002873659134,0.65316504240036,312.805877685547,-9.55764484405518,-0.112076908349991,0.0846425294876099,57.4466400146484,7.01282787322998,0.32166463136673,13.5111722946167,0.585740447044373,171.0498046875,11.4508047103882,0.249284565448761,51.9996147155762
InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,3.0,4.31987953186035,182.945129394531,0.874322950839996,437.878265380859,9.57864570617676,169.392547607422,331.427276611328,1.0,-186.700439453125,365.291320800781,84.8351440429688,0.338230490684509,0.661769509315491,162.034744262695,-23.3394508361816,19.1259307861328,-93.503288269043,-0.372789651155472,0.729386687278748,551.991760253906,-11.6888599395752,-0.0466024912893772,0.0381892435252666,42.4653816223145,19.3361053466797,0.351813137531281,32.5058937072754,0.125677064061165,62.9415626525879,5.63081216812134,0.191071271896362,165.985366821289
InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,6.0,5.31384134292603,92.9169158935547,0.5443195104599,186.250961303711,10.6241645812988,155.921173095703,186.250961303711,6.0,-227.329986572266,271.550231933594,53.351879119873,0.455680519342422,0.5443195104599,30.3297863006592,-41.1795845031738,31.0491809844971,-77.7859878540039,-0.664373219013214,0.7936070561409,498.880218505859,-14.0905065536499,-0.120347574353218,0.0907414108514786,72.2287673950195,8.53924179077148,0.190814688801765,15.8807582855225,0.455680519342422,155.921173095703,6.85634708404541,0.129911124706268,63.7298851013184
InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,3.0,5.80898952484131,219.421279907227,0.906705439090729,450.542449951172,12.2467041015625,128.722137451172,368.178436279297,3.0,-154.384674072266,441.579833984375,63.9621086120605,0.259050101041794,0.740949869155884,239.456283569336,-17.7858276367188,24.6461868286133,-76.7138290405273,-0.310695290565491,0.888668417930603,595.964477539062,-8.83778762817383,-0.0357935316860676,0.0495998375117779,42.432014465332,19.9045181274414,0.244077041745186,37.5154800415039,0.0932945758104324,46.3581275939941,8.34603691101074,0.156769096851349,182.94807434082
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,4.24905776977539,38.7869644165039,1.0,386.349609375,4.87775611877441,172.855407714844,213.494186401367,0.0,-81.2834701538086,100.393440246582,66.7826156616211,0.447406709194183,0.552593290805817,40.6387901306152,-26.6452217102051,12.6252384185791,-31.4038352966309,-0.210388392210007,0.259851306676865,181.676910400391,-10.2943706512451,-0.0689666047692299,0.0326782763004303,39.2704582214355,7.39924192428589,0.359306991100311,15.4007577896118,0.0,0.0,26.5011253356934,0.142974570393562,82.4833984375
InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,0.0,0.693982303142548,56.7891235351562,1.0,501.810150146484,4.47088003158569,380.174774169922,121.635398864746,0.0,-353.711364746094,113.168533325195,190.77555847168,0.757606744766235,0.242393255233765,-258.539367675781,-44.4929733276367,8.90950393676758,-177.495956420898,-0.704870820045471,0.225520610809326,466.8798828125,-22.3270263671875,-0.0886649563908577,0.0177547316998243,53.4024772644043,6.8928279876709,0.137276440858841,36.8671722412109,0.0,0.0,8.94274520874023,0.131352126598358,61.0378799438477
InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,2.0,0.66756284236908,94.638069152832,1.0,434.946258544922,7.58337116241455,163.417541503906,271.528747558594,0.0,-130.952301025391,217.585647583008,71.0778503417969,0.375718891620636,0.624281108379364,108.111206054688,-10.4094686508179,17.4351921081543,-56.9572105407715,-0.301076948642731,0.500258684158325,348.537933349609,-4.52755975723267,-0.0239327680319548,0.0400858521461487,27.8446598052979,12.2520704269409,0.187132000923157,29.9879302978516,0.0,0.0,1.78021204471588,0.10720743983984,118.100410461426
InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,1.0,0.348211467266083,725.197692871094,0.994011104106903,850.824768066406,25.7047424316406,265.016693115234,590.934265136719,0.0,-379.963256835938,847.242126464844,226.84130859375,0.309616684913635,0.690383315086365,325.917572021484,-23.8628845214844,30.0306243896484,-325.229919433594,-0.443907737731934,0.989825546741486,1227.20532226562,-20.4254589080811,-0.0278787985444069,0.0350845158100128,53.8935089111328,28.3665542602539,0.239826425909996,50.4314460754395,0.0059888893738389,5.12619543075562,1.22939717769623,0.0527256280183792,505.810760498047
InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,2.0,13.4286870956421,47.2450485229492,0.62893944978714,198.523590087891,4.88094329833984,94.1985092163086,221.449661254883,0.0,-63.6681251525879,149.676300048828,29.7335872650146,0.29842883348465,0.70157116651535,127.25114440918,-24.2496185302734,15.4632396697998,-20.0967273712158,-0.201705977320671,0.474187105894089,213.344421386719,-7.65434789657593,-0.0768248364329338,0.0489888489246368,39.7128601074219,11.6196556091309,0.464630216360092,15.7383441925049,0.37106055021286,117.124580383301,15.2698907852173,0.398696184158325,69.9001770019531
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,5.8033504486084,18.6899890899658,1.0,281.622711181641,3.11499810218811,102.522605895996,179.10009765625,0.0,-37.9896392822266,66.365348815918,28.8726940155029,0.364042401313782,0.635957598686218,76.5774993896484,-6.33160638809204,11.0608911514282,-10.6987447738647,-0.134895518422127,0.235653400421143,104.354988098145,-1.78312420845032,-0.0224825851619244,0.0392755679786205,17.3924980163574,6.559241771698,0.16666667163372,14.5607576370239,0.0,0.0,2.88803458213806,0.16666667163372,50.4386558532715
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,10.2631206512451,5.79837226867676,1.0,221.852035522461,1.49313461780548,103.556579589844,118.295463562012,0.0,-22.8798027038574,26.1362113952637,22.9742393493652,0.466782182455063,0.533217787742615,14.7388801574707,-12.9726419448853,6.73031711578369,-5.07593107223511,-0.103130906820297,0.11780920624733,49.0160140991211,-2.87800717353821,-0.0584742985665798,0.0303369630128145,19.7029590606689,3.69962096214294,0.631549954414368,7.70037889480591,0.0,0.0,49.3531455993652,0.369666755199432,26.2440891265869
InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,11.0486373901367,5.17138385772705,1.0,227.379013061523,1.38145816326141,110.831199645996,116.547821044922,0.0,-21.6278953552246,22.7434520721436,25.2006893157959,0.487429320812225,0.512570679187775,5.71661853790283,-11.5717744827271,6.07557439804077,-4.91772985458374,-0.0951182544231415,0.100024409592152,44.3713455200195,-2.631178855896,-0.0508920066058636,0.0267200320959091,17.6473484039307,4.56962108612061,0.561984598636627,8.57037925720215,0.0,0.0,48.7474060058594,0.394191086292267,26.5005283355713
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,0.921889185905457,21.1328659057617,1.0,350.766204833984,3.50297594070435,200.872619628906,149.893600463867,0.0,-80.7380523681641,60.2477226257324,70.4593276977539,0.572668075561523,0.427331924438477,-50.9790153503418,-20.7173023223877,9.98663997650146,-28.3201808929443,-0.230176255106926,0.171760335564613,140.985778808594,-7.26692962646484,-0.0590629912912846,0.028470927849412,30.7039413452148,5.21282815933228,0.324440598487854,17.5871715545654,0.0,0.0,23.2771835327148,0.180951297283173,52.5776100158691
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,1.12166857719421,12.0751676559448,1.0,384.243408203125,2.01252794265747,342.542510986328,41.7009124755859,0.0,-258.140197753906,31.4258270263672,131.619705200195,0.891472697257996,0.108527325093746,-300.841583251953,-43.023365020752,5.23763799667358,-99.1886749267578,-0.671814262866974,0.0817862451076508,289.566040039062,-16.5314464569092,-0.111969038844109,0.013631041161716,48.2610054016113,2.51999998092651,0.16666667163372,23.6399993896484,0.0,0.0,9.41639995574951,0.16666667163372,16.0233001708984
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,2.0,7.9897665977478,25.987850189209,0.632141649723053,163.740005493164,3.72827506065369,100.150131225586,158.874099731445,2.0,-63.2453155517578,100.329803466797,25.9413108825684,0.38664385676384,0.613356113433838,58.7239761352539,-22.7978782653809,14.3935375213623,-16.3820686340332,-0.244167566299438,0.387337535619736,163.575119018555,-5.90520286560059,-0.0880144611001015,0.0555683076381683,37.1914138793945,5.46603488922119,0.552041709423065,8.75596523284912,0.367858350276947,95.2842254638672,19.8405609130859,0.346942931413651,41.1522445678711
InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,2.0,,,,,,,,0.0,,,,,,,,,,,,,,,,,27.5409336090088,,51.3750686645508,,,,,
InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,3.0,2.32576060295105,87.2343215942383,0.747004806995392,250.486389160156,5.69600200653076,101.262252807617,234.058731079102,2.0,-112.551002502441,260.151672363281,33.9553565979004,0.301986038684845,0.698013961315155,132.796478271484,-24.4180870056152,16.9867153167725,-37.7407150268555,-0.33565154671669,0.775828838348389,372.702697753906,-8.18789672851562,-0.0728200376033783,0.0506580732762814,41.4048042297363,14.7364835739136,0.354784846305847,21.4075164794922,0.252995222806931,84.834602355957,5.08224630355835,0.189088404178619,78.4848022460938
InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,2.0,12.8542509078979,899.834777832031,0.800665080547333,685.375854492188,35.6231842041016,161.732376098633,694.275817871094,0.0,-244.877975463867,1051.19873046875,138.444244384766,0.188937872648239,0.811062097549438,532.54345703125,-30.4847927093506,41.6154708862305,-209.617568969727,-0.28606966137886,1.22802412509918,1296.07666015625,-26.0952339172363,-0.0356127358973026,0.0486157350242138,72.1002655029297,37.8566246032715,0.205830737948418,61.661376953125,0.199334934353828,170.632339477539,7.01660537719727,0.170805588364601,594.305847167969
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,18.1458721160889,13.3319625854492,0.736091554164886,202.449340820312,6.66598129272461,202.449340820312,72.5834884643555,0.0,-135.203536987305,48.4740791320801,55.6802139282227,0.736091554164886,0.263908445835114,-129.865844726562,-33.8008842468262,24.23703956604,-37.1854133605957,-0.491590589284897,0.176248341798782,183.677627563477,-9.29635334014893,-0.122897647321224,0.0881241708993912,58.0379257202148,4.81199979782104,0.25,5.7480001449585,0.263908445835114,72.5834884643555,11.8067922592163,0.5,19.9628410339355
InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,2.0,0.491510897874832,70.5696182250977,0.893934190273285,364.356231689453,4.85575532913208,186.935180664062,220.652114868164,0.0,-146.68310546875,173.139892578125,76.1924057006836,0.458638370037079,0.541361629962921,33.7169380187988,-23.4187355041504,11.9134111404419,-59.7861671447754,-0.359881430864334,0.424792170524597,319.822998046875,-9.54517841339111,-0.0574569776654243,0.0292291045188904,35.332145690918,11.3216562271118,0.347589910030365,23.2183437347412,0.106065802276134,43.231071472168,14.5019855499268,0.325604110956192,89.9349975585938
InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,3.0,2.21427822113037,38.8340797424316,0.626524865627289,224.47346496582,5.21634864807129,274.995727539062,83.2876815795898,1.0,-357.875122070312,108.389274597168,98.5264129638672,0.767536878585815,0.232463121414185,-191.708053588867,-50.1163215637207,14.5592794418335,-128.220733642578,-0.998860478401184,0.302523851394653,466.264404296875,-17.955846786499,-0.139878988265991,0.040636207908392,64.6756057739258,7.4136209487915,0.279274672269821,19.7463798522949,0.373475134372711,133.809951782227,5.18563365936279,0.2411278039217,29.8405933380127
InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,0.0,3.4053041934967,339.754608154297,0.779561042785645,475.164154052734,16.585205078125,197.84716796875,411.680694580078,2.0,-267.880523681641,557.406188964844,120.593360900879,0.324590861797333,0.675409138202667,213.833511352539,-35.1794357299805,27.2099227905273,-163.280654907227,-0.439488589763641,0.91448849439621,825.286743164062,-21.4428462982178,-0.0577158778905869,0.0446409806609154,62.3893585205078,21.8641395568848,0.266177982091904,46.6198616027832,0.220438987016678,134.363693237305,13.334005355835,0.160849094390869,250.930847167969
InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,2.0,,,,,,,,0.0,,,,,,,,,,,,,,,,,15.6508626937866,,29.3071365356445,,,,,
InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,2.0,1.86498737335205,207.733520507812,0.959383726119995,539.852294921875,11.509617805481,218.71728515625,343.990081787109,2.0,-234.725982666016,369.167938232422,123.073829650879,0.388687431812286,0.611312568187714,125.272804260254,-13.5729694366455,20.4540004730225,-132.082046508789,-0.41713684797287,0.656056702136993,603.893920898438,-7.63760995864868,-0.0241208299994469,0.0363492667675018,34.026969909668,16.1713123321533,0.281612873077393,37.5086898803711,0.0406162887811661,22.8550872802734,1.4929530620575,0.115643985569477,193.565765380859
InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,3.0,0.705592572689056,61.0282173156738,0.753166735172272,253.710479736328,5.20755434036255,129.507568359375,207.350738525391,2.0,-113.154792785645,181.168792724609,43.6257019042969,0.38445708155632,0.615542888641357,77.8431777954102,-24.8294353485107,15.4591827392578,-38.1171340942383,-0.335912138223648,0.537819027900696,294.323608398438,-8.3640022277832,-0.0737088397145271,0.0458922423422337,40.2886199951172,9.27044868469238,0.382809549570084,14.8515510559082,0.246833264827728,83.147834777832,12.5917892456055,0.267099261283875,69.8478240966797
InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,2.0,0.637042939662933,102.737457275391,0.969385147094727,507.322418212891,5.84538984298706,260.159698486328,263.184844970703,1.0,-194.052978515625,196.309417724609,136.153167724609,0.497109800577164,0.502890169620514,3.02512454986572,-14.5750226974487,11.1692962646484,-101.556564331055,-0.37079393863678,0.375105500221252,390.362396240234,-7.62775850296021,-0.0278497654944658,0.021342147141695,25.7443180084229,17.3784847259521,0.35941955447197,21.9015159606934,0.0306148659437895,16.022123336792,2.32887148857117,0.177689522504807,137.736343383789
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,1.7399491071701,35.9097785949707,1.0,358.068542480469,4.42743062973022,148.594879150391,209.473678588867,0.0,-71.1411590576172,100.287445068359,53.2071533203125,0.414990037679672,0.58500999212265,60.8787956237793,-10.5186834335327,12.3647565841675,-25.4734134674072,-0.198680281639099,0.280078887939453,171.428604125977,-3.7664098739624,-0.0293761715292931,0.0345318131148815,22.8834400177002,8.74565601348877,0.20497927069664,19.4143447875977,0.0,0.0,9.71460723876953,0.130218967795372,75.0059356689453
InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,6.0,,,,,,,,0.0,,,,,,,,,,,,,,,,,29.4133129119873,,42.7606887817383,,,,,
InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,3.0,0.380713582038879,245.396621704102,0.894685447216034,514.912170410156,10.5868253707886,138.735488891602,436.787658691406,0.0,-135.432525634766,426.388793945312,79.8454895019531,0.24105978012085,0.75894021987915,298.052185058594,-23.9676990509033,18.395133972168,-77.9445571899414,-0.235320717096329,0.740871667861938,561.8212890625,-13.793966293335,-0.0416450649499893,0.0319624543190002,42.3628311157227,18.1076908111572,0.300791144371033,31.1723098754883,0.105314575135708,60.6109771728516,8.05221843719482,0.168137207627296,251.381423950195
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,1.0,0.411999017000198,84.0791625976562,0.996319770812988,430.564300537109,4.38852119445801,158.683258056641,273.471496582031,0.0,-112.893295288086,194.557998657227,68.5757217407227,0.367190808057785,0.632809162139893,114.788230895996,-14.100266456604,10.1549758911133,-48.7873725891113,-0.261233508586884,0.450204491615295,307.451293945312,-6.09349679946899,-0.0326278172433376,0.0234984718263149,24.255241394043,21.1248989105225,0.370579421520233,32.4951019287109,0.00368023570626974,1.5904313325882,0.589381098747253,0.136465519666672,118.181999206543
InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,8.0,0.0,973.665405273438,0.876979053020477,567.901062011719,13.8309488296509,134.646392822266,512.918762207031,2.0,-394.704833984375,1503.5791015625,87.1923065185547,0.20792718231678,0.792072832584381,378.272338867188,-25.3558216094971,21.3583908081055,-255.597076416016,-0.609521448612213,2.32189631462097,1898.28393554688,-16.4195461273193,-0.0391556322574615,0.0329826138913631,46.7142105102539,45.7198295593262,0.131751582026482,65.6781692504883,0.123020932078362,79.6640625,2.82535791397095,0.102167271077633,332.148284912109
InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,4.0,1.36675357818604,147.096725463867,0.875317454338074,357.782409667969,5.99699735641479,85.9029235839844,322.842956542969,2.0,-95.7560577392578,359.873291015625,35.1124649047852,0.210162177681923,0.789837837219238,236.940032958984,-16.3797550201416,14.6717014312744,-39.1398963928223,-0.234267950057983,0.880432844161987,455.629364013672,-6.69515705108643,-0.0400731973350048,0.0358944348990917,31.051456451416,13.9912424087524,0.339600324630737,28.5887584686279,0.124682538211346,50.9634704589844,3.81054401397705,0.258689552545547,131.960723876953
InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,5.0,0.671187281608582,176.069061279297,0.809143602848053,316.812774658203,6.93347501754761,72.3041839599609,319.236663818359,0.0,-101.848976135254,449.682525634766,28.3100395202637,0.184665754437447,0.815334260463715,246.932464599609,-21.1533298492432,17.7081775665283,-39.8780326843262,-0.260123521089554,1.14849460124969,551.531494140625,-8.28239154815674,-0.0540258586406708,0.0452269017696381,38.8615074157715,31.4708976745605,0.268623769283295,27.833101272583,0.190856382250786,74.7280654907227,5.90587759017944,0.276905447244644,124.994186401367
InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,2.0,8.12959289550781,65.2269821166992,0.848462820053101,292.545104980469,5.16159629821777,77.0371322631836,267.757110595703,1.0,-54.4284973144531,189.176544189453,26.5619583129883,0.223429277539253,0.776570737361908,190.720001220703,-16.611307144165,14.9700765609741,-18.7666320800781,-0.157857894897461,0.54866498708725,243.605041503906,-5.72748327255249,-0.0481774471700191,0.0434174202382565,31.5813846588135,12.55006980896,0.560007393360138,17.5119304656982,0.151537165045738,52.2491455078125,13.9229307174683,0.296840280294418,92.3211135864258
InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,4.0,1.22014999389648,379.960021972656,0.828845679759979,472.089813232422,14.9941730499268,135.09782409668,434.477233886719,2.0,-207.428421020508,667.093872070312,76.9483489990234,0.237190544605255,0.762809455394745,299.37939453125,-27.5265522003174,26.3251934051514,-118.146049499512,-0.364181011915207,1.1712132692337,874.522277832031,-15.6784362792969,-0.0483282245695591,0.0462190061807632,53.8517456054688,25.3321056365967,0.227035135030746,42.4458961486816,0.171154320240021,97.4852294921875,2.4311044216156,0.0847240909934044,247.467376708984
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InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,2.0,3.51953148841858,161.090469360352,0.900205969810486,445.544952392578,12.1485319137573,186.0830078125,308.853668212891,2.0,-196.098449707031,325.476928710938,92.0993118286133,0.375973373651505,0.624026656150818,122.770660400391,-22.5633640289307,24.5456275939941,-97.0563125610352,-0.39620915055275,0.657613277435303,521.575378417969,-11.1674365997314,-0.0455883853137493,0.0495934709906578,47.1089935302734,14.078483581543,0.286995559930801,34.2215156555176,0.0997940301895142,49.3917274475098,6.12821960449219,0.117761731147766,152.863006591797
InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,2.0,0.101378425955772,422.559204101562,0.854921460151672,515.941772460938,13.5097436904907,172.870895385742,430.625244140625,1.0,-281.083587646484,700.185424804688,104.326919555664,0.286449044942856,0.713550925254822,257.754333496094,-23.6275787353516,22.3858013153076,-169.632858276367,-0.465758711099625,1.16021525859833,981.26904296875,-14.2591524124146,-0.039151169359684,0.0370935276150703,46.0133781433105,26.9245548248291,0.2025196403265,52.275447845459,0.145078539848328,87.5543365478516,0.968944907188416,0.179089859127998,259.880676269531
InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,6.0,1.81648206710815,1060.20678710938,0.788820087909698,621.454406738281,20.9705848693848,280.661437988281,507.166351318359,2.0,-744.717590332031,1345.73425292969,221.112884521484,0.356247186660767,0.643752813339233,226.504913330078,-49.2319412231445,26.6182346343994,-586.709228515625,-0.945279717445374,1.70815789699554,2090.45190429688,-38.7862930297852,-0.062490738928318,0.0337868705391884,75.8501739501953,45.1034507751465,0.14790241420269,74.576545715332,0.211179912090302,166.373397827148,0.808721780776978,0.0793351083993912,399.559753417969
InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,3.0,3.81402516365051,161.844619750977,0.733559310436249,306.513519287109,10.1090726852417,132.214599609375,285.629608154297,3.0,-179.291656494141,387.332427978516,55.2451095581055,0.316420823335648,0.683579206466675,153.415008544922,-24.2159156799316,24.1934013366699,-74.9159774780273,-0.429087311029434,0.926978051662445,566.624084472656,-10.1184797286987,-0.0579544119536877,0.0579005293548107,48.4093170166016,15.694483757019,0.255200922489166,27.6455154418945,0.266440689563751,111.330703735352,2.78358006477356,0.162802949547768,119.348678588867
InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,3.0,0.455763429403305,61.5980186462402,0.73469603061676,251.626129150391,4.56622123718262,149.029067993164,193.461044311523,1.0,-138.546691894531,179.853424072266,51.0409812927246,0.435133934020996,0.564866065979004,44.4319801330566,-21.8886051177979,13.3324184417725,-47.450870513916,-0.404527574777603,0.52513462305069,318.400115966797,-7.49663066864014,-0.063910186290741,0.0389278940856457,35.2210235595703,15.6548633575439,0.241771131753922,23.9251365661621,0.26530396938324,90.8639831542969,4.00186014175415,0.256616741418839,66.2584915161133
InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,2.0,3.57292485237122,126.720634460449,0.411908745765686,172.445190429688,12.2722578048706,213.976623535156,204.672409057617,3.0,-316.449401855469,302.689422607422,89.5811004638672,0.511112213134766,0.488887816667557,-9.30421161651611,-50.0788040161133,29.3139533996582,-132.481231689453,-0.755882322788239,0.723014771938324,619.138793945312,-20.9654426574707,-0.119620017707348,0.070020355284214,79.3927612304688,9.70365619659424,0.241906017065048,24.3823432922363,0.588091254234314,246.203826904297,8.86641216278076,0.191587507724762,85.685905456543
InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,3.0,10.6589765548706,41.450065612793,0.838837385177612,263.934661865234,4.81695890426636,120.722221374512,193.92121887207,0.0,-82.0102996826172,131.736633300781,37.9844551086426,0.383679449558258,0.616320550441742,73.1990051269531,-25.1159572601318,15.3092632293701,-25.8040027618408,-0.26064521074295,0.418685436248779,213.746932983398,-7.90257120132446,-0.0798235535621643,0.0486559085547924,40.425220489502,14.9512424468994,0.397013247013092,14.5867576599121,0.161162629723549,50.7087669372559,9.39568996429443,0.394151657819748,61.016040802002
InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.0,0.529414594173431,1.96940517425537,0.996866583824158,240.12043762207,0.609803199768066,213.397003173828,27.4782028198242,0.0,-63.4955062866211,8.17603969573975,51.4020462036133,0.885923504829407,0.114076510071754,-185.918792724609,-21.165168762207,2.53161478042603,-15.2944927215576,-0.263603329658508,0.0339430533349514,71.6715469360352,-5.09816455841064,-0.0878677815198898,0.0105100683867931,23.6967830657959,4.96320676803589,0.333333343267441,11.57679271698,0.00313343852758408,0.754767656326294,23.9483604431152,0.701427280902863,6.61881732940674
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0,0.796945035457611,27.7878303527832,1.0,317.913970947266,2.65761733055115,149.96435546875,167.949615478516,0.0,-78.0466156005859,87.4067611694336,47.6757621765137,0.4717136323452,0.528286337852478,17.985258102417,-14.0791721343994,8.35954856872559,-24.8121070861816,-0.245496019721031,0.274938404560089,165.453369140625,-4.47596549987793,-0.0442861095070839,0.0262950044125319,22.438720703125,8.90844917297363,0.243461221456528,19.6915512084961,0.0,0.0,9.86636924743652,0.24844266474247,53.3935241699219
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,1.0,5.75311088562012,27.9474124908447,0.913152515888214,291.095306396484,4.00401449203491,105.206214904785,213.574371337891,0.0,-43.1859016418457,87.6697463989258,33.5376968383789,0.330027043819427,0.669972956180573,108.368156433105,-10.9693813323975,12.5604085922241,-13.7668266296387,-0.135472178459167,0.275015950202942,130.855651855469,-3.49682569503784,-0.0344104431569576,0.0394014231860638,23.5297889709473,6.78603506088257,0.643164932727814,13.2339649200439,0.0868474617600441,27.6852855682373,17.8062038421631,0.203332528471947,68.0833587646484
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,0.0,13.8781290054321,1.0,283.464630126953,1.46594774723053,187.22216796875,96.2424621582031,0.0,-95.2406997680664,48.9589424133301,53.0708618164062,0.660478055477142,0.339521944522858,-90.9797058105469,-31.753288269043,5.17153644561768,-26.9973697662354,-0.335987955331802,0.172716230154037,144.199645996094,-9.00093460083008,-0.112018525600433,0.0182440280914307,36.9248237609863,6.72603511810303,0.336679548025131,15.1539649963379,0.0,0.0,21.7295932769775,0.192337721586227,27.2813339233398
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,4.50170278549194,13.6758985519409,1.0,314.330444335938,2.27538275718689,160.938690185547,153.39176940918,0.0,-45.6486396789551,43.5080299377441,50.5879287719727,0.512004733085632,0.487995237112045,-7.54692363739014,-22.8243198394775,7.23882389068604,-14.3487567901611,-0.145225003361702,0.138414934277534,89.1566696166992,-7.17437839508057,-0.072612501680851,0.0230293441563845,30.0631427764893,6.95282793045044,0.5,12.2871723175049,0.0,0.0,40.1812171936035,0.168603703379631,48.2157020568848
InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,5.0,3.55279922485352,173.513519287109,0.812064945697784,325.636871337891,7.37017822265625,106.321311950684,294.677276611328,2.0,-156.122024536133,432.703582763672,42.6346969604492,0.265141367912292,0.734858632087708,188.35595703125,-22.486234664917,18.3795623779297,-62.6047134399414,-0.389333128929138,1.0790650844574,588.825622558594,-9.01694774627686,-0.0560755953192711,0.045834481716156,40.865795135498,21.9761047363281,0.236307725310326,29.425895690918,0.187935069203377,75.3616943359375,6.40001678466797,0.14925642311573,118.165168762207
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,1.0,1.54392027854919,88.2694320678711,0.980751633644104,450.202301025391,6.83923149108887,232.807098388672,226.230926513672,1.0,-197.881820678711,192.292190551758,106.867317199707,0.507162988185883,0.492837011814117,-6.57617139816284,-16.4842929840088,14.8990526199341,-90.8352813720703,-0.431079357862473,0.418902546167374,390.174011230469,-7.56691741943359,-0.0359105169773102,0.0324571207165718,31.3833465576172,12.55006980896,0.30444672703743,30.7899303436279,0.0192483607679605,8.83572959899902,2.69000887870789,0.157541796565056,103.848602294922
InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,3.0,0.432815730571747,158.362228393555,0.925824344158173,491.481719970703,7.39831876754761,223.245071411133,307.613433837891,0.0,-216.49577331543,298.313446044922,118.51155090332,0.420535922050476,0.579464077949524,84.3683547973633,-19.835901260376,13.9365167617798,-114.928619384766,-0.407821983098984,0.56194531917572,514.809204101562,-10.5300569534302,-0.0373657010495663,0.0262527912855148,33.7724189758301,18.9028987884521,0.287227511405945,31.6971015930176,0.0741756781935692,39.3767890930176,10.6666078567505,0.229376956820488,163.299209594727
InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,3.0,0.711578965187073,79.8644866943359,0.756698131561279,276.975372314453,5.87436819076538,130.989135742188,235.042373657227,2.0,-121.597412109375,218.190185546875,47.9461517333984,0.357863008975983,0.642136991024017,104.053237915039,-25.295503616333,16.0488052368164,-44.5084838867188,-0.332204759120941,0.596096694469452,339.78759765625,-9.25895118713379,-0.0691074430942535,0.0438454188406467,41.3443069458008,11.4568634033203,0.360305935144424,17.9451370239258,0.243301838636398,89.0561447143555,9.8198766708374,0.251407712697983,86.0329208374023
InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,3.0,0.429298520088196,70.2342758178711,0.929743826389313,345.329467773438,4.75226449966431,170.292678833008,201.131637573242,2.0,-160.101119995117,189.094451904297,63.2508430480957,0.458485543727875,0.541514456272125,30.8389530181885,-23.7623844146729,12.7947044372559,-59.4654502868652,-0.431046426296234,0.509106278419495,349.195556640625,-8.825927734375,-0.0639763846993446,0.0344476774334908,36.5570907592773,12.0528631210327,0.293269574642181,20.9471378326416,0.0702561810612679,26.0948543548584,7.65282678604126,0.206829950213432,74.7051773071289
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.0,3.18329691886902,94.5902786254883,0.91327303647995,340.713409423828,6.57243156433105,78.6789703369141,294.389556884766,1.0,-67.7632446289062,253.546661376953,29.3526477813721,0.210896834731102,0.789103150367737,215.710586547852,-12.2890329360962,17.617223739624,-25.2803325653076,-0.181637525558472,0.679624915122986,321.309906005859,-4.58465147018433,-0.0329404175281525,0.0472224876284599,29.9062557220459,13.2812767028809,0.402958989143372,23.316722869873,0.0867269858717918,32.3551063537598,5.01493120193481,0.144185394048691,109.827476501465
InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,2.0,5.31699800491333,124.726219177246,0.783872842788696,345.802276611328,9.46533298492432,158.364501953125,282.781372070312,1.0,-158.337066650391,282.732391357422,69.8618469238281,0.358984440565109,0.641015529632568,124.416862487793,-32.5920257568359,21.4562435150146,-69.8497467041016,-0.358922243118286,0.640904545783997,441.069458007812,-14.3778381347656,-0.0738803893327713,0.0486375279724598,54.0482711791992,15.8520698547363,0.344647526741028,24.8899307250977,0.216127142310143,95.3435974121094,17.8930568695068,0.219496220350266,124.747833251953
InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,1.0,1.36587476730347,118.266082763672,0.890755593776703,392.668090820312,8.09867000579834,160.492340087891,280.33349609375,0.0,-153.593368530273,268.282989501953,70.7491760253906,0.364071995019913,0.63592803478241,119.841163635254,-23.654878616333,18.3715858459473,-67.7079238891602,-0.34842187166214,0.608591794967651,421.876373291016,-10.4276819229126,-0.053660374134779,0.0416753813624382,42.0264663696289,14.7640695571899,0.386612564325333,24.111930847168,0.109244413673878,48.1577606201172,14.6106510162354,0.109954178333282,123.578254699707
InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,1.0,5.68786811828613,57.411190032959,0.856622874736786,286.399627685547,4.92947340011597,102.408172607422,231.927551269531,1.0,-75.8221435546875,171.717193603516,34.238712310791,0.306303411722183,0.693696618080139,129.519378662109,-15.1146783828735,14.7440824508667,-25.3500499725342,-0.226784437894821,0.513607025146484,247.539321899414,-5.0533766746521,-0.0452080853283405,0.0440996289253235,29.8587608337402,10.9320697784424,0.524178326129913,21.5499305725098,0.143377125263214,47.9360961914062,14.6443719863892,0.284417122602463,77.5416641235352
InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,3.0,5.4253077507019,230.983352661133,0.858739018440247,485.605651855469,15.3393392562866,234.668380737305,330.818511962891,1.0,-289.749633789062,408.468078613281,132.701889038086,0.41498464345932,0.58501535654068,96.1501312255859,-26.0253448486328,27.1258964538574,-163.849624633789,-0.512389659881592,0.722329914569855,698.217712402344,-14.7169914245605,-0.0460228957235813,0.0479690991342068,53.1512413024902,14.7364835739136,0.232068702578545,39.163516998291,0.141260966658592,79.8812255859375,10.9842462539673,0.166679427027702,187.073532104492
InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,6.0,1.31276762485504,651.491882324219,0.780280113220215,524.569091796875,18.1697101593018,257.715972900391,414.567108154297,4.0,-602.425415039062,969.073791503906,173.258087158203,0.383344411849976,0.616655588150024,156.851150512695,-53.2436866760254,27.0268745422363,-405.000427246094,-0.89608895778656,1.44146680831909,1571.49926757812,-35.7948303222656,-0.0791983157396317,0.0402016267180443,80.2705612182617,31.8037605285645,0.168481737375259,54.5802383422852,0.219719916582108,147.713973999023,8.60791492462158,0.0937473028898239,278.706451416016
InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,3.0,1.02874183654785,61.8974761962891,0.75333434343338,229.842819213867,3.59458756446838,72.3932723999023,232.707412719727,0.0,-63.112850189209,202.875579833984,22.0872364044189,0.237276673316956,0.762723326683044,160.31413269043,-20.0393447875977,11.7816438674927,-19.2557735443115,-0.206859081983566,0.664946317672729,265.988433837891,-6.11401796340942,-0.065681092441082,0.038615595549345,31.8209896087646,22.1088638305664,0.354584604501724,17.3171367645264,0.246665686368942,75.2578659057617,4.52397871017456,0.359123289585114,70.9991836547852
InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,5.0,,,,,,,,5.0,,,,,,,,,,,,,,,,,13.8976564407349,,26.660343170166,,,,,
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.268052846193314,1.9302624464035,0.998376071453094,232.009658813477,0.571732997894287,207.918746948242,24.4682941436768,0.0,-70.5820693969727,8.30623912811279,48.3176231384277,0.894708871841431,0.105291128158569,-183.450454711914,-23.3293495178223,2.46026206016541,-16.4023590087891,-0.303726375102997,0.0357431247830391,78.888313293457,-5.42143869400024,-0.100390061736107,0.010586915537715,25.7896118164062,3.22320699691772,0.36738058924675,9.83679294586182,0.00162394519429654,0.377383828163147,24.4497299194336,0.710292398929596,5.68611478805542
InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,3.0,0.515366852283478,567.997497558594,0.761526107788086,488.523193359375,16.9329814910889,178.581497192383,462.923980712891,0.0,-341.564575195312,885.413269042969,114.561012268066,0.278378754854202,0.721621215343475,284.342468261719,-45.3651847839355,26.3956909179688,-219.11555480957,-0.532442152500153,1.38021159172058,1226.97790527344,-29.1020164489746,-0.0707167536020279,0.0411464795470238,71.7608795166016,24.8848972320557,0.182227268815041,44.0671005249023,0.238473877310753,152.982299804688,2.0810399055481,0.145022705197334,296.968292236328
InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,9.0,0.67336505651474,868.806762695312,0.697180867195129,462.108764648438,23.4069671630859,177.55256652832,485.272216796875,4.0,-479.58544921875,1310.76379394531,117.686248779297,0.267872542142868,0.73212742805481,307.719665527344,-51.544864654541,35.3139572143555,-317.881134033203,-0.72354781627655,1.97754192352295,1790.34924316406,-34.1652145385742,-0.0777654424309731,0.0532779656350613,86.8588256835938,27.405725479126,0.133460089564323,46.8122749328613,0.302819132804871,200.716033935547,1.81677842140198,0.101959869265556,321.650482177734
InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,2.0,7.34485101699829,63.0475616455078,0.768458604812622,364.897521972656,9.02567672729492,344.551696777344,130.291763305664,0.0,-351.119750976562,132.775466918945,163.608108520508,0.725611090660095,0.274388879537582,-214.259918212891,-57.8875617980957,19.0076904296875,-166.726913452148,-0.739443182945251,0.279619455337524,483.895233154297,-27.4875297546387,-0.121908731758595,0.0400293804705143,76.8952560424805,3.0,0.25131094455719,25.0,0.231541410088539,109.945922851562,13.722785949707,0.15365169942379,61.8681907653809
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.268908262252808,1.96507048606873,0.998352408409119,228.677963256836,0.578085482120514,205.250717163086,23.8046321868896,0.0,-73.9708938598633,8.57902050018311,47.0137748718262,0.896074771881104,0.103925243020058,-181.446090698242,-24.6569652557373,2.52378058433533,-16.9434299468994,-0.322938948869705,0.0374539159238338,82.549919128418,-5.6478099822998,-0.107646316289902,0.0110182128846645,27.1807460784912,2.35320711135864,0.333333343267441,8.96679306030273,0.00164756597951055,0.377383828163147,22.854040145874,0.712559044361115,5.4525785446167
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,6.0,0.408151656389236,621.761474609375,0.776561081409454,577.232421875,27.4679145812988,355.684234619141,387.634552001953,3.0,-767.522033691406,836.466796875,264.386749267578,0.478508323431015,0.521491646766663,31.9503154754639,-61.5651588439941,36.9530754089355,-570.513488769531,-1.03256106376648,1.1253137588501,1603.98876953125,-45.7625389099121,-0.08282470703125,0.049713633954525,98.5182342529297,19.0696907043457,0.174460753798485,51.1323089599609,0.223438948392868,166.086364746094,5.76836395263672,0.136614233255386,288.136016845703
InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,20.0,0.0104127936065197,5640.287109375,0.77051442861557,1072.89929199219,94.1521530151367,686.384460449219,706.060974121094,8.0,-3937.75073242188,4050.63403320312,955.7529296875,0.49293452501297,0.50706547498703,19.6765556335449,-129.907867431641,67.6164016723633,-5483.10302734375,-2.8279390335083,2.90900731086731,7988.384765625,-180.889617919922,-0.0932947546243668,0.0485594645142555,197.524261474609,62.2617950439453,0.0604786351323128,109.542205810547,0.229485541582108,319.546112060547,0.595937550067902,0.0517889857292175,983.151428222656
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,0.0,27.2068748474121,1.0,377.83935546875,1.58906173706055,305.279022216797,72.5603179931641,0.0,-302.948822021484,72.006462097168,115.34642791748,0.807959854602814,0.192040130496025,-232.718704223633,-50.4914703369141,4.20565462112427,-114.46598815918,-0.801792681217194,0.190574288368225,374.955291748047,-19.0776653289795,-0.133632123470306,0.0111308004707098,54.6971244812012,9.07924175262451,0.16666667163372,27.6407585144043,0.0,0.0,8.81879997253418,0.108260042965412,27.4161434173584
InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,1.0,1.97927975654602,33.366397857666,1.0,323.238494873047,2.86980104446411,93.8088150024414,229.4296875,0.0,-42.2065925598145,103.225318908691,30.3226222991943,0.290215462446213,0.709784507751465,135.620880126953,-13.6004304885864,8.87827682495117,-13.6427955627441,-0.130574136972427,0.319347232580185,145.431915283203,-4.39618301391602,-0.0420755259692669,0.027466643601656,22.4787063598633,12.6436557769775,0.358532518148422,18.2763442993164,0.0,0.0,1.71066391468048,0.101787149906158,74.160514831543
InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,13.0,1.18093907833099,3529.2802734375,0.853742837905884,1133.76428222656,76.496955871582,645.000244140625,682.992492675781,3.0,-2509.77270507812,2657.60522460938,856.555603027344,0.485695600509644,0.514304399490356,37.992259979248,-86.2508087158203,57.6034469604492,-3332.9599609375,-1.88989949226379,2.00121974945068,5167.3779296875,-114.540451049805,-0.0649482533335686,0.0433763265609741,143.854263305664,57.0782089233398,0.0736392587423325,106.243789672852,0.146257162094116,194.228454589844,2.93812441825867,0.0776234716176987,907.009033203125
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,2.35864877700806,1.26112902164459,0.959777534008026,261.145935058594,0.630564510822296,261.145935058594,10.944130897522,0.0,-110.598403930664,4.63496923446655,71.0552139282227,0.959777534008026,0.040222454816103,-250.201812744141,-27.649600982666,2.31748461723328,-30.0927257537842,-0.406477183103561,0.017034687101841,115.233367919922,-7.52318143844604,-0.10161929577589,0.00851734355092049,29.9670848846436,1.67999994754791,0.25,12.2399997711182,0.040222454816103,10.944130897522,16.1352195739746,0.5,2.97778916358948
InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,1.0,1.55934751033783,28.5220642089844,1.0,300.897033691406,2.20667910575867,60.4633445739746,240.433685302734,0.0,-23.8374576568604,94.7901153564453,18.1932411193848,0.200943648815155,0.799056351184845,179.970336914062,-6.74524545669556,7.33366870880127,-7.17261981964111,-0.0792213156819344,0.315025091171265,118.627571105957,-2.02962422370911,-0.0224171224981546,0.0243726875633001,14.078914642334,12.55006980896,0.414612054824829,16.7099304199219,0.0,0.0,0.439607977867126,0.113325379788876,72.3457794189453
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,4.0,1.15070247650146,158.890365600586,0.823728263378143,324.013702392578,5.08003950119019,76.5382690429688,316.811950683594,0.0,-97.5877380371094,403.941192626953,30.1063442230225,0.194580465555191,0.805419504642487,240.273681640625,-18.9670143127441,12.9147996902466,-38.386157989502,-0.248093768954277,1.0269250869751,501.528930664062,-7.46067905426025,-0.0482191517949104,0.0328328274190426,31.8818130493164,22.0108985900879,0.273766398429871,26.6231021881104,0.176271736621857,69.3365325927734,2.51828765869141,0.204412758350372,124.618049621582
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,1.0,3.1326642036438,50.3164405822754,0.942358791828156,308.165588378906,4.10559988021851,78.6963424682617,248.318817138672,1.0,-48.7626075744629,153.865768432617,25.7348957061768,0.240650430321693,0.759349584579468,169.622467041016,-8.53488922119141,12.5547695159912,-15.9461126327515,-0.149114221334457,0.470515727996826,202.628387451172,-2.79103803634644,-0.026099368929863,0.0383920110762119,21.0896587371826,11.3652772903442,0.487739443778992,22.5147228240967,0.0576412305235863,18.8495559692383,9.19367218017578,0.200294524431229,81.2040176391602
InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,0.0,0.379932433366776,66.3267822265625,0.997300386428833,683.843688964844,5.3955249786377,609.148742675781,76.5460205078125,0.0,-769.766235351562,96.7293090820312,417.690124511719,0.888367235660553,0.111632786691189,-532.602722167969,-58.9604682922363,7.86869764328003,-527.82470703125,-1.12260770797729,0.141067579388618,866.495544433594,-40.4288864135742,-0.0859864577651024,0.0114755108952522,66.8291625976562,14.8159999847412,0.239429712295532,52.4220008850098,0.00269963592290878,1.85112619400024,0.443214595317841,0.100675337016582,52.4872055053711
InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,4.0,1.18212246894836,204.086441040039,0.787247002124786,388.331420898438,11.3873701095581,160.89192199707,332.385833740234,2.0,-200.269271850586,413.7353515625,79.3644027709961,0.326169013977051,0.673830986022949,171.493927001953,-25.9981880187988,23.0851097106934,-98.7883758544922,-0.405996978282928,0.838747203350067,614.004638671875,-12.8243274688721,-0.0527049675583839,0.0467994138598442,49.0832977294922,14.9632768630981,0.31678780913353,21.8407230377197,0.212753012776375,104.946327209473,9.44577980041504,0.1898432970047,163.958541870117
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,1.0,6.99708938598633,35.3845329284668,0.91865074634552,309.703399658203,5.78950881958008,168.470092773438,168.658462524414,0.0,-104.841346740723,104.958572387695,56.7960777282715,0.499720633029938,0.500279366970062,0.18837283551693,-29.3422546386719,17.1730003356934,-35.3450088500977,-0.310983270406723,0.311331003904343,209.799911499023,-9.89211177825928,-0.0870358049869537,0.0509390272200108,46.5152549743652,7.12882804870605,0.542313277721405,11.3491716384888,0.0813492238521576,27.4251461029053,14.8730220794678,0.240013495087624,56.8595848083496
InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,4.0,0.530605375766754,121.863746643066,0.663611769676208,233.563827514648,7.30859136581421,115.479598999023,236.478942871094,3.0,-169.081390380859,346.24462890625,40.6440277099609,0.328105688095093,0.671894311904907,120.99934387207,-32.1919860839844,20.7654895782471,-59.5096397399902,-0.480401486158371,0.983765363693237,515.326049804688,-11.3302450180054,-0.0914652869105339,0.0589998215436935,52.9574775695801,14.7364835739136,0.269324749708176,22.2095165252686,0.336388200521469,118.39469909668,2.93763422966003,0.143624931573868,83.2307815551758
InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,1.0,1.86601424217224,58.5256042480469,1.0,413.763732910156,4.6592812538147,192.543670654297,221.220062255859,0.0,-123.111389160156,141.446914672852,79.6675872802734,0.465346902608871,0.534653067588806,28.676383972168,-19.6386909484863,11.2607288360596,-50.9390296936035,-0.297540307044983,0.341854304075241,264.558319091797,-8.12577819824219,-0.0474635362625122,0.0272153597325087,30.8994197845459,12.55006980896,0.243063971400261,20.2299308776855,0.0,0.0,0.644294202327728,0.0909933969378471,91.5328369140625
InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,3.0,2.00019669532776,158.003799438477,0.659994065761566,303.046508789062,9.16063404083252,226.521179199219,232.644332885742,1.0,-335.053833007812,344.110778808594,104.010711669922,0.493332296609879,0.506667673587799,6.12315225601196,-44.3344650268555,19.9506149291992,-153.845169067383,-0.729701697826385,0.749426424503326,679.164611816406,-20.3568572998047,-0.0965544357895851,0.0434497259557247,64.2850799560547,14.9608631134033,0.235716879367828,31.6191368103027,0.340005934238434,156.119003295898,4.45739793777466,0.192733287811279,106.822250366211
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,5.10833883285522,16.7359027862549,1.0,314.33740234375,2.85777807235718,164.139419555664,150.197967529297,0.0,-58.1837768554688,53.2418479919434,51.5951538085938,0.522175908088684,0.477824091911316,-13.9414396286011,-24.0019836425781,9.09143543243408,-18.2893371582031,-0.185099765658379,0.169378027319908,111.425628662109,-7.54472064971924,-0.0763573944568634,0.0289225392043591,33.0934181213379,5.21282815933228,0.476484477519989,12.3071718215942,0.0,0.0,35.8941497802734,0.231378927826881,47.2128372192383
InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,2.0,8.15478038787842,46.4751739501953,0.836573898792267,248.57926940918,4.26010656356812,69.816047668457,227.323577880859,1.0,-48.0364837646484,156.40852355957,20.7451152801514,0.234960407018661,0.765039622783661,157.507537841797,-15.0012922286987,14.3370532989502,-14.2735424041748,-0.161662995815277,0.526380598545074,204.445007324219,-4.45747852325439,-0.0504856668412685,0.0482502207159996,29.3383464813232,10.3636560440063,0.573127329349518,14.4183435440063,0.163426086306572,48.5603675842285,12.50266456604,0.304902225732803,67.5468444824219
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,4.0,1.442587018013,117.494850158691,0.819574892520905,355.269653320312,7.85584878921509,218.171234130859,215.309188842773,0.0,-274.652954101562,271.049957275391,94.5729522705078,0.50330126285553,0.496698766946793,-2.86204814910889,-33.6666679382324,18.122730255127,-119.056678771973,-0.633599460124969,0.625287652015686,545.702941894531,-14.5938415527344,-0.0776659548282623,0.0418074950575829,51.7893981933594,22.6784496307373,0.227560520172119,22.9055519104004,0.180425122380257,78.2107620239258,4.49110078811646,0.363705605268478,93.3323135375977
InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,3.0,0.622359037399292,106.754997253418,0.689959704875946,261.287536621094,7.40660095214844,126.401611328125,252.298095703125,2.0,-141.231597900391,281.898803710938,47.8682556152344,0.33377793431282,0.666222035884857,125.896484375,-30.5097198486328,19.5579795837402,-53.4843635559082,-0.372938215732574,0.744386076927185,423.130401611328,-11.5540227890015,-0.0805644169449806,0.0516450852155685,50.067699432373,13.5080699920654,0.353002548217773,20.0739307403564,0.310040295124054,117.412170410156,9.56050968170166,0.257008939981461,95.5452194213867
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,15.5435647964478,8.65960025787354,1.0,271.755065917969,2.79258108139038,164.770248413086,106.984809875488,0.0,-49.0768699645996,31.8654594421387,44.7771492004395,0.606318950653076,0.393681019544601,-57.7854423522949,-24.5384349822998,10.2760963439941,-13.3368883132935,-0.18059229850769,0.117258012294769,80.9423294067383,-6.66844415664673,-0.0902961492538452,0.0378138162195683,34.8145332336426,3.0264139175415,0.5,7.45358610153198,0.0,0.0,45.0043601989746,0.500762104988098,29.0736637115479
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%29,3.0,1.67085790634155,161.942611694336,0.928140580654144,535.697875976562,9.57904624938965,298.419921875,278.753295898438,1.0,-300.374298095703,280.578857421875,172.239990234375,0.517037034034729,0.482962965965271,-19.6666488647461,-21.7786273956299,16.5964832305908,-173.368011474609,-0.520423173904419,0.486125916242599,580.953186035156,-12.5700407028198,-0.0377332605421543,0.0287547707557678,38.3751106262207,16.0432777404785,0.259276390075684,28.3567237854004,0.0718594044446945,41.4753227233887,7.1033091545105,0.276717275381088,160.888931274414
InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,4.0,2.78345060348511,59.1780776977539,0.663681149482727,221.305267333984,4.70567512512207,152.857208251953,180.593963623047,1.0,-150.214309692383,177.471496582031,50.9704170227051,0.458409577608109,0.541590452194214,27.7367534637451,-34.1202392578125,14.1120367050171,-50.0891380310059,-0.450483649969101,0.532226324081421,327.685791015625,-11.3774337768555,-0.102324545383453,0.0423211492598057,48.2322769165039,9.36203479766846,0.353954076766968,16.0799655914307,0.336318820714951,112.145904541016,12.711145401001,0.35262069106102,60.2192687988281
InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,2.0,7.46517467498779,60.946117401123,0.865841448307037,289.864349365234,4.61791181564331,82.7898025512695,251.987838745117,1.0,-59.8117980957031,182.049545288086,27.7161750793457,0.247297883033752,0.752702116966248,169.198028564453,-13.7704591751099,13.7939672470093,-20.0236530303955,-0.178661271929741,0.543792426586151,241.861343383789,-4.61004161834717,-0.0411331504583359,0.0412033721804619,27.5644264221191,12.55006980896,0.541738331317902,17.5119304656982,0.134158566594124,44.9132881164551,10.4293909072876,0.290908664464951,84.3598937988281
InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,4.0,4.73424816131592,473.926086425781,0.627745389938354,409.147705078125,22.7469024658203,261.400482177734,390.372863769531,0.0,-486.901153564453,727.13330078125,170.373870849609,0.401060402393341,0.598939597606659,128.972381591797,-54.0396575927734,34.9000205993652,-317.349182128906,-0.747040569782257,1.11562287807465,1214.03442382812,-35.221607208252,-0.0829117298126221,0.0535462535917759,88.9396743774414,21.5064830780029,0.185992956161499,41.5695152282715,0.372254610061646,242.625640869141,4.34343194961548,0.181154012680054,254.434631347656
InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,1.0,0.0,136.81135559082,1.0,471.264282226562,3.42030644416809,260.678924560547,210.585342407227,0.0,-359.364685058594,290.307067871094,122.848670959473,0.553148090839386,0.446851909160614,-50.0935935974121,-42.8914985656738,7.25772523880005,-169.355743408203,-0.762554526329041,0.616017580032349,649.671752929688,-20.2132320404053,-0.0910136923193932,0.0154005419462919,50.1492233276367,21.9544849395752,0.124020770192146,28.42551612854,0.0,0.0,3.36888527870178,0.282481223344803,99.2413482666016
InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,4.0,0.47803395986557,483.858612060547,0.890739142894745,599.136901855469,15.9480218887329,213.402603149414,459.226348876953,0.0,-334.284149169922,719.354431152344,143.540771484375,0.317266434431076,0.682733535766602,245.823760986328,-24.8351173400879,23.7099838256836,-224.849212646484,-0.496981501579285,1.06946694850922,1053.63854980469,-16.7048187255859,-0.036922462284565,0.035249724984169,48.5451011657715,26.4201393127441,0.177294686436653,50.5798606872559,0.109260879456997,73.4920272827148,4.5896782875061,0.149024114012718,308.888946533203
InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.0,0.0,20.8879585266113,1.0,288.591796875,1.46860003471375,104.868957519531,183.72282409668,0.0,-41.3138694763184,72.3789138793945,30.2643184661865,0.363381654024124,0.636618375778198,78.8538665771484,-12.681453704834,5.08884906768799,-11.9228429794312,-0.143156781792641,0.250800311565399,113.692779541016,-3.65976309776306,-0.043942529708147,0.0176333822309971,17.7703018188477,11.0948629379272,0.335332036018372,15.7451372146606,0.0,0.0,16.3971366882324,0.272137105464935,53.0208969116211
InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,2.0,1.08479964733124,69.2607269287109,0.993480563163757,350.078552246094,3.49404168128967,70.2136993408203,282.162139892578,0.0,-48.910717010498,196.553573608398,24.7416095733643,0.199257969856262,0.800742030143738,211.948455810547,-7.85764122009277,9.91566753387451,-17.2349548339844,-0.138802692294121,0.557795226573944,245.464279174805,-2.76884293556213,-0.0222990363836288,0.0281394645571709,17.7733097076416,19.9961051940918,0.427636295557022,26.4238948822021,0.00651942985132337,2.29728960990906,0.982404410839081,0.0682967007160187,99.4271240234375
InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,9.0,0.493894279003143,466.999969482422,0.593768000602722,290.695434570312,18.7516555786133,155.987396240234,333.590087890625,7.0,-446.037933349609,953.883666992188,76.3679122924805,0.318616360425949,0.681383669376373,177.602691650391,-53.7916526794434,38.3017120361328,-218.3701171875,-0.911067068576813,1.94838154315948,1399.92163085938,-26.3351802825928,-0.109873622655869,0.0782342180609703,92.0933609008789,22.707311630249,0.137538269162178,33.1586875915527,0.406231999397278,198.882034301758,2.85936164855957,0.0746685117483139,163.31819152832
InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,2.0,4.16718435287476,140.81217956543,0.926343023777008,429.108947753906,8.01860809326172,170.018829345703,293.210144042969,1.0,-176.263565063477,303.979675292969,78.7576446533203,0.367029786109924,0.632970213890076,123.191314697266,-18.2613773345947,17.3102474212646,-81.650390625,-0.380510687828064,0.656219005584717,480.243225097656,-8.45919895172119,-0.0394219234585762,0.0373686626553535,35.5716247558594,16.9228973388672,0.372466444969177,30.7391014099121,0.0736569538712502,34.1200370788574,5.07034730911255,0.203206539154053,135.823440551758
InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,2.0,,,,,,,,2.0,,,,,,,,,,,,,,,,,13.8336563110352,,30.9043445587158,,,,,
InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,2.0,0.607078850269318,62.2376289367676,0.883252203464508,308.102233886719,3.82113432884216,114.593330383301,234.233673095703,0.0,-87.2876815795898,178.41975402832,39.9732475280762,0.328510493040085,0.671489536762238,119.640350341797,-19.7357368469238,10.9542388916016,-30.448299407959,-0.250231981277466,0.511484920978546,265.707427978516,-6.88435840606689,-0.0565774366259575,0.0314030684530735,30.6899757385254,13.5080699920654,0.391176760196686,21.0319309234619,0.11674777418375,40.7247772216797,15.9305868148804,0.191126838326454,81.70703125
InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,2.0,3.16130661964417,33.428279876709,0.689589500427246,203.681716918945,2.49641180038452,111.403205871582,183.963424682617,0.0,-68.5360107421875,113.17554473877,32.9047889709473,0.377169251441956,0.622830748558044,72.5602111816406,-24.7224216461182,8.45190906524658,-20.2432498931885,-0.232037082314491,0.383169710636139,181.711547851562,-7.30217838287354,-0.0837007984519005,0.0286149755120277,33.1743316650391,9.43324184417725,0.507070124149323,12.6447582244873,0.310410499572754,91.6849060058594,14.2530517578125,0.429584622383118,54.3366546630859
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InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,2.0,0.633057057857513,460.975189208984,0.66194874048233,431.81787109375,24.3943119049072,269.791900634766,382.551452636719,2.0,-498.356781005859,706.64501953125,175.996948242188,0.41357347369194,0.586426556110382,112.759544372559,-51.0503807067871,37.3948974609375,-325.099731445312,-0.763948619365692,1.08324098587036,1205.00183105469,-33.302375793457,-0.0782569199800491,0.0573239475488663,88.4452819824219,18.178897857666,0.195106759667397,47.7431030273438,0.338051229715347,220.525482177734,6.81772565841675,0.159760817885399,249.554885864258
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