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

SMILES,ATSc2,TopoPSA,Wnu2.unity,VPC-4,BCUTw-1l,Wnu1.unity,Wlambda1.unity,FractionRotatableBonds,VPC-5,VPC-6,khs.sssN,WPSA-1,RNCG,THSA,bpol,LogP,RNCS,RPCG,SC-3,BCUTp-1h,VP-3,VCH-6,SCH-7,ATSc1,VP-4,khs.dO,MDEC-23,VCH-7,MLogP,MDEN-23
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InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,-0.233780384063721,18.4599990844727,0.138653799891472,0.473270982503891,11.8500003814697,0.0477291941642761,0.493244141340256,0.153846153846154,0.643812596797943,0.595945954322815,0.0,143.0419921875,0.338667839765549,392.678375244141,16.9504833221436,2.3678,8.71896743774414,0.170934543013573,0.537457466125488,8.72925853729248,1.9756555557251,0.0580769516527653,0.310301214456558,0.301699161529541,1.38513076305389,0.0,8.83114051818848,0.0647992268204689,2.33999991416931,0.0
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,-0.0717527121305466,60.1599998474121,0.280469566583633,2.17456483840942,11.9988346099854,0.0123600624501705,0.142907023429871,0.0,3.44091868400574,4.74156284332275,0.0,119.63240814209,0.228440493345261,460.073425292969,11.4884490966797,3.5692,4.46074867248535,0.148967191576958,1.54314255714417,12.0512847900391,4.4208607673645,0.0614449754357338,0.453905135393143,0.302769124507904,3.58255457878113,2.0,14.0497217178345,0.17352993786335,2.45000004768372,0.0
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,-0.0911379382014275,61.2700004577637,0.293587267398834,0.388455599546432,11.9935121536255,0.0250570587813854,0.191691190004349,0.1,0.43373367190361,0.356309950351715,0.0,107.715316772461,0.332431435585022,320.871856689453,11.5280704498291,0.8596,5.43421316146851,0.118950508534908,0.6910440325737,8.16068172454834,1.2537579536438,0.0240562614053488,0.184195280075073,0.186346635222435,0.752830326557159,0.0,5.85380077362061,0.0375987067818642,1.89999997615814,0.0
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,-0.00296586193144321,34.1399993896484,0.41561958193779,0.463156819343567,11.8900003433228,0.0306646525859833,0.184220835566521,0.1,0.491504997014999,0.390184938907623,0.0,53.3935241699219,0.243461221456528,317.913970947266,8.90844917297363,2.4264,9.86636924743652,0.24844266474247,0.705118358135223,8.05840015411377,1.31215047836304,0.0277777779847383,0.131445854902267,0.0564448907971382,0.768270313739777,2.0,4.29827976226807,0.0402003787457943,1.89999997615814,0.0
InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,-0.616615951061249,54.5699996948242,0.39514172077179,0.410997480154037,11.9965486526489,0.0912294089794159,0.60367089509964,0.428571428571429,0.329927980899811,0.0,0.0,104.623252868652,0.265187621116638,282.138488769531,24.0248622894287,1.0337,4.92406177520752,0.419031977653503,0.926776707172394,4.91875648498535,1.00673413276672,0.0,0.0,0.57679146528244,0.33557802438736,1.0,0.0,0.0,1.24000000953674,0.0
InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,-0.199945762753487,74.7799987792969,0.222004324197769,0.462400943040848,11.8999996185303,0.132010564208031,0.933115124702454,0.181818181818182,0.758583724498749,0.779020667076111,0.0,100.784004211426,0.25900411605835,308.79541015625,21.3476905822754,1.4497,7.88509702682495,0.316032499074936,1.76478433609009,9.6496353149414,2.2754909992218,0.102062076330185,0.0721687823534012,0.22983606159687,1.80025029182434,2.0,3.04182171821594,0.0510310381650925,1.57000005245209,0.0
InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,-7.03271653037518e-05,0.0,0.327624827623367,0.331927299499512,11.8999996185303,0.173835843801498,0.927535593509674,0.125,0.343013048171997,0.244531080126762,0.0,102.431266784668,0.208656489849091,367.39501953125,13.118483543396,2.5287,8.63554668426514,0.116024285554886,0.20412415266037,8.69313049316406,1.64295637607574,0.0680413842201233,0.0721687823534012,0.00488553149625659,1.0310971736908,0.0,3.96540641784668,0.039283711463213,2.33999991416931,0.0
InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,0.102716021239758,0.0,0.311087638139725,23.7589130401611,11.9985313415527,0.257887244224548,1.77192211151123,0.0,53.3493461608887,110.983833312988,0.0,4.06536817550659,0.0877137333154678,494.913940429688,5.03999996185303,6.223,3.32436585426331,0.126115366816521,5.0,17.4356994628906,17.2899150848389,4.06130933761597,11.3125,0.602841317653656,15.9015398025513,0.0,0.0,13.5892601013184,1.24000000953674,0.0
InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,-0.0238393116742373,75.5999984741211,0.193147554993629,1.13458657264709,,0.0159594789147377,0.295293778181076,0.12,1.42490601539612,1.6287670135498,0.0,167.357727050781,0.200345665216446,514.002380371094,17.0856914520264,3.8385,9.01487445831299,0.143894895911217,1.59929239749908,,3.50165772438049,0.0726673752069473,0.435882389545441,0.255127787590027,2.35384774208069,3.0,17.8824920654297,0.118647456169128,2.67000007629395,0.577350258827209
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,-0.090660572052002,52.8199996948242,0.141264677047729,0.259400397539139,11.8500003814697,0.0488213524222374,0.463679254055023,0.0909090909090909,0.290459334850311,0.271665543317795,,95.7328720092773,0.338392823934555,270.611511230469,11.158863067627,2.0001,12.2294073104858,0.205735564231873,0.901047587394714,8.32169437408447,1.14061212539673,0.0277777779847383,0.142258897423744,0.186470657587051,0.71400249004364,,6.29469060897827,0.0248451996594667,2.00999999046326,
InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,-0.209177553653717,76.2600021362305,0.260091722011566,0.724245607852936,11.9884147644043,2.31358839641871e-07,2.67688074018224e-06,0.105263157894737,0.964957296848297,0.964431703090668,0.0,116.982948303223,0.244399026036263,418.984924316406,14.1244487762451,3.0257,0.561455309391022,0.193092212080956,1.10549890995026,9.62836265563965,2.44121479988098,0.104837149381638,0.671273171901703,0.384926021099091,1.67827200889587,2.0,10.1808624267578,0.120751820504665,2.00999999046326,0.577350258827209
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,-0.0536257512867451,65.3399963378906,0.370072215795517,0.364492356777191,11.9989995956421,0.137588784098625,0.681448519229889,0.2,0.341961145401001,0.287093758583069,2.0,82.3066482543945,0.276108384132385,341.949005126953,11.9816560745239,-0.1574,1.36618661880493,0.079826757311821,0.40824830532074,7.13404893875122,1.46339559555054,0.0500000007450581,0.117851130664349,0.130721837282181,0.848634243011475,2.0,0.0,0.0447213612496853,1.24000000953674,2.0
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,-0.194331899285316,385.959991455078,0.195461466908455,5.94472932815552,11.9985313415527,0.124058648943901,1.23227286338806,0.157894736842105,5.07513189315796,5.51774215698242,1.0,137.62548828125,0.194431900978088,460.811553955078,17.6948623657227,3.4588,5.8306713104248,0.188113421201706,2.13230037689209,14.4949722290039,6.16645097732544,0.184332758188248,0.615596115589142,0.508817732334137,3.44831490516663,2.0,6.99928522109985,0.278502225875854,1.67999994754791,0.0
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,-0.0248940158635378,0.0,0.270052284002304,0.742307484149933,11.9986352920532,0.208796977996826,0.718979716300964,0.4,0.420848786830902,0.0,0.0,27.1255054473877,0.336679548025131,279.460510253906,6.72603511810303,2.0714,22.0680618286133,0.192337721586227,0.288675129413605,9.03900241851807,1.70443499088287,0.0,0.0,0.149364098906517,0.371153742074966,0.0,2.0,0.0,1.46000003814697,0.0
InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,-0.0123257851228118,38.0499992370605,0.229601964354515,0.0,11.9999990463257,0.0769843384623528,0.195742651820183,0.0,0.0,0.0,0.0,40.8839797973633,0.506360113620758,172.807006835938,5.23924207687378,-0.9205,30.2297401428223,0.261896342039108,0.0,4.61719274520874,0.0,0.0,0.0,0.0300061777234077,0.0,0.0,0.0,0.0,1.35000002384186,0.0
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,-0.00179769203532487,20.2299995422363,0.450024008750916,2.30384564399719,11.9985628128052,6.39188302287153e-09,3.75148339060161e-08,0.0,2.87501883506775,3.63859963417053,,49.1655769348145,0.362385421991348,404.503295898438,3.19320702552795,4.6592,10.2996845245361,0.221260190010071,1.15470051765442,11.1922044754028,3.44343066215515,0.015625,0.222222223877907,0.226349651813507,1.72171533107758,,0.0,0.0955731347203255,1.46000003814697,0.0
InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,-0.122617870569229,32.6699981689453,0.140030279755592,0.349509388208389,11.9886617660522,0.0604216195642948,0.605048954486847,0.444444444444444,0.179766267538071,0.0936020165681839,1.0,130.582550048828,0.348448485136032,332.602600097656,18.24289894104,1.1065,13.4760007858276,0.25725257396698,0.696923434734344,7.59640550613403,0.993149876594543,0.0,0.0,0.242552220821381,0.413965612649918,1.0,1.39247667789459,0.0,1.89999997615814,1.0
InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,-0.204728439450264,71.5199966430664,0.243021056056023,1.13761103153229,11.9989995956421,0.15343114733696,2.02953433990479,0.347826086956522,1.59590184688568,2.02821898460388,1.0,292.609161376953,0.177592813968658,751.553771972656,25.5923118591309,5.1946,0.0,0.273385167121887,2.72697305679321,10.7771339416504,3.09367704391479,0.020833333954215,0.124002821743488,0.465274930000305,2.24543881416321,4.0,8.86262512207031,0.0383675172924995,1.78999996185303,0.0
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,-0.109680347144604,0.0,0.391280770301819,0.0,11.9994735717773,0.217414334416389,0.44995790719986,0.0,0.0,0.0,0.0,5.4525785446167,0.333333343267441,228.677963256836,2.35320711135864,1.9864,22.854040145874,0.712559044361115,0.577350258827209,8.48476219177246,0.0,0.0,0.0,0.146240457892418,0.0,0.0,0.0,0.0,1.24000000953674,0.0
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,-0.0807284787297249,60.6300010681152,0.171169340610504,1.55616307258606,11.9985437393188,0.0893191248178482,1.01492536067963,0.545454545454545,1.85827910900116,1.70772552490234,1.0,118.181999206543,0.370579421520233,430.564300537109,21.1248989105225,3.0988,0.589381098747253,0.136465519666672,0.810617208480835,13.0387535095215,3.27570009231567,0.0,0.0,0.125866040587425,2.03264260292053,0.0,2.48111128807068,0.0,1.89999997615814,0.0
InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,-0.082187831401825,58.6100006103516,0.16007949411869,0.0,11.9969720840454,0.0535515658557415,0.16509784758091,0.0,0.0,0.0,0.0,35.4230766296387,0.458762109279633,142.658645629883,3.7128279209137,-0.5536,25.8818130493164,0.287248551845551,0.0,4.55926418304443,0.0666666701436043,0.0,0.0,0.117822125554085,0.0,0.0,0.0,0.0,1.24000000953674,0.0
InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,-0.174935668706894,26.2999992370605,0.235264837741852,0.243120849132538,11.8500003814697,0.0700330436229706,0.539347290992737,0.272727272727273,0.226925730705261,0.218472510576248,0.0,85.2580642700195,0.346717715263367,295.718383789062,13.8060703277588,1.7497,5.19379091262817,0.288289874792099,0.61237245798111,8.24794387817383,1.28492319583893,0.0320750139653683,0.0721687823534012,0.275741517543793,0.759200513362885,1.0,4.81370401382446,0.0226804614067078,2.23000001907349,0.0
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,-0.399710416793823,51.3800010681152,0.229491040110588,0.898287653923035,11.9985513687134,0.100353457033634,0.964987099170685,0.357142857142857,1.40006458759308,1.67760372161865,1.0,137.233016967773,0.222920119762421,417.061492919922,30.232105255127,2.2128,2.69811749458313,0.242071062326431,0.946923434734344,8.72513389587402,2.8706750869751,0.0484365150332451,0.139419376850128,0.475796908140182,2.23238754272461,1.0,0.0,0.0414355918765068,1.46000003814697,0.5
InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,-0.144698187708855,73.129997253418,0.275241643190384,0.227266326546669,11.9963550567627,0.159465968608856,1.19066715240479,0.4,0.248860046267509,0.179323434829712,1.0,97.1862487792969,0.261501520872116,225.167343139648,16.0564842224121,-1.0504,7.29832124710083,0.195351764559746,1.10517168045044,7.38347673416138,0.877904295921326,0.0,0.0,0.359595775604248,0.499600201845169,1.0,2.82842707633972,0.0,1.57000005245209,1.0
InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,-0.0117328427731991,0.0,0.154821395874023,9.42050743103027,11.9988374710083,0.138393223285675,1.58602011203766,0.0454545454545455,15.6546773910522,24.5328044891357,0.0,73.1285552978516,0.110931016504765,658.805358886719,12.7032070159912,10.2161,6.4122486114502,0.107774540781975,2.04077744483948,16.5983848571777,12.5988855361938,0.0336671955883503,0.414201349020004,0.157341122627258,7.89288759231567,0.0,3.91398096084595,0.312004715204239,1.78999996185303,0.0
InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,-0.335939317941666,18.4599990844727,0.213751569390297,0.0,11.9985990524292,0.0979098305106163,0.571354269981384,0.714285714285714,0.0,0.0,0.0,56.4789352416992,0.357280254364014,309.017547607422,13.4176559448242,1.4122,2.18761134147644,0.147497594356537,0.0,6.25295686721802,0.83491849899292,0.0,0.0,0.463006407022476,0.445177972316742,0.0,0.0,0.0,1.46000003814697,0.0
InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,-0.128604546189308,89.870002746582,0.195140868425369,0.85537314414978,11.9989995956421,0.0796623229980469,1.02736270427704,0.388888888888889,1.1070761680603,1.09820675849915,1.0,153.261199951172,0.231047660112381,414.267761230469,22.4805183410645,0.9507,5.51401901245117,0.122897759079933,0.969416081905365,9.8278579711914,2.55233263969421,0.0240562614053488,0.126679942011833,0.379887402057648,1.69061100482941,2.0,8.0069055557251,0.0335447043180466,1.89999997615814,0.516397774219513
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.00467242067679763,34.1399993896484,0.373133480548859,0.502757966518402,11.9985628128052,0.00866694282740355,0.0475498959422112,0.1,0.537419259548187,0.427615135908127,0.0,46.8987998962402,0.226421847939491,349.648834228516,6.048828125,2.7714,15.1521759033203,0.267208397388458,0.705118358135223,8.75554656982422,1.36876165866852,0.0277777779847383,0.131445854902267,0.0910036116838455,0.80453473329544,2.0,4.29827976226807,0.043919637799263,1.67999994754791,0.0
InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,-0.00283014448359609,38.0499992370605,0.292192727327347,0.144337564706802,11.8500003814697,0.0168479885905981,0.100126720964909,0.125,0.138888895511627,0.096225045621395,0.0,78.5940093994141,0.34882789850235,286.472869873047,7.42565584182739,0.9722,15.1744470596313,0.192207485437393,0.20412415266037,7.87838125228882,0.940455734729767,0.0320750139653683,0.0721687823534012,0.0130144907161593,0.534377872943878,0.0,3.04182171821594,0.0160375069826841,1.89999997615814,0.0
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,-0.0322742648422718,32.6699981689453,0.1517314016819,0.182246178388596,11.9989995956421,0.0738808140158653,0.798055052757263,0.7,0.207735031843185,0.211535513401031,1.0,147.5693359375,0.266992032527924,417.011901855469,21.295726776123,2.57,0.047181386500597,0.0736788734793663,0.20412415266037,7.83963680267334,1.65503239631653,0.0,0.0,0.0583857148885727,0.874708950519562,1.0,0.0,0.0,2.00999999046326,1.0
InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,-0.0840930491685867,64.8499984741211,0.13327893614769,0.372280240058899,11.8500003814697,0.0449267029762268,0.550724267959595,0.230769230769231,0.330740511417389,0.331461280584335,0.0,142.026977539062,0.298197209835052,341.280059814453,13.7784843444824,1.4822,9.29059600830078,0.167110800743103,0.81649661064148,8.52972888946533,1.48331451416016,0.0277777779847383,0.117851130664349,0.203630536794662,0.830141961574554,0.0,6.69682168960571,0.0335307456552982,2.00999999046326,0.0
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,-0.111502200365067,0.0,0.338144659996033,0.0539949238300323,11.9978256225586,5.22452220375058e-11,1.21216148230019e-10,0.0,0.0,0.0,0.0,19.9628410339355,0.25,202.449340820312,4.81199979782104,1.991,11.8067922592163,0.5,0.666666686534882,3.66421484947205,0.142857149243355,0.0,0.0,0.3345066010952,0.0,0.0,0.0,0.0,1.24000000953674,0.0
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,-0.100861392915249,29.4599990844727,0.226152062416077,0.232675105333328,11.8500003814697,0.0136697348207235,0.0944084525108337,0.111111111111111,0.208409935235977,0.169471442699432,,88.0504531860352,0.436047166585922,268.207733154297,10.6616563796997,1.4008,14.8520812988281,0.263501137495041,0.492799282073975,7.40144920349121,1.0724231004715,0.0277777779847383,0.142258897423744,0.205934926867485,0.58222097158432,,5.65685415267944,0.0237628296017647,2.00999999046326,0.0
InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,-0.261816471815109,62.6800003051758,0.187060251832008,1.9916273355484,11.9985370635986,0.03374083340168,0.354951500892639,0.117647058823529,2.9832911491394,3.666170835495,1.0,100.801490783691,0.229636758565903,407.352783203125,11.8088283538818,3.1964,7.66463851928711,0.277622014284134,2.35380864143372,13.2208757400513,3.29388976097107,0.117107070982456,0.615596115589142,0.436678647994995,2.54415130615234,2.0,6.87156677246094,0.171335071325302,1.67999994754791,0.0
InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,-0.433201193809509,96.3000030517578,0.315650761127472,2.33882617950439,11.9884386062622,0.138681337237358,1.69070661067963,0.037037037037037,3.05313563346863,3.0152735710144,1.0,234.071166992188,0.153866082429886,377.097351074219,32.8717613220215,0.2374,6.18728733062744,0.11800279468298,2.11449432373047,10.6020040512085,5.20849990844727,0.225366085767746,0.594116032123566,0.852550268173218,3.59655332565308,2.0,17.0301761627197,0.301487296819687,2.67000007629395,0.0
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,-0.215733915567398,53.310001373291,0.236484199762344,0.0322748608887196,11.9965486526489,0.131136745214462,0.535711526870728,0.4,0.0322748608887196,0.0,0.0,53.0927200317383,0.349160969257355,166.99299621582,9.56844902038574,0.5157,13.6725988388062,0.295053899288177,0.40824830532074,5.3898344039917,0.281056076288223,0.0,0.0,0.251423269510269,0.136718511581421,0.0,0.5,0.0,1.46000003814697,0.0
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,-0.0246754568070173,23.7900009155273,0.261630088090897,0.0,11.9530916213989,5.91664994775698e-10,1.60571056451175e-09,0.0,0.0,0.0,0.0,46.1554069519043,0.745722830295563,214.438507080078,3.93962097167969,0.69598,46.9137153625488,0.416630834341049,0.0,5.33800506591797,0.0912870913743973,0.0,0.0,0.097551591694355,0.0,0.0,0.0,0.0,1.67999994754791,0.0
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,-0.0697282329201698,0.0,0.287034839391708,1.94381725788116,11.998706817627,0.239410102367401,0.721206545829773,0.2,0.0,0.0,0.0,10.6059846878052,0.25,271.785980224609,3.86641407012939,2.5938,15.3477277755737,0.354643374681473,0.666666686534882,9.74158191680908,1.71428573131561,0.0,0.0,0.20918470621109,0.0,0.0,0.0,0.0,1.24000000953674,0.0
InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,-0.0168347395956516,24.0599994659424,0.193015828728676,0.0,11.9938325881958,0.152770042419434,0.50840950012207,0.333333333333333,0.0,0.0,0.0,62.0604209899902,0.497684478759766,261.990997314453,8.74565601348877,-0.6598,10.685694694519,0.268374055624008,0.0,5.2450270652771,0.25,0.0,0.0,0.0673389583826065,0.0,0.0,0.0,0.0,1.46000003814697,0.0
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,-0.21822714805603,66.7600021362305,0.407802909612656,1.69828367233276,11.8500003814697,0.141317918896675,1.95732581615448,0.0740740740740741,2.65164566040039,3.36120462417603,0.0,231.039154052734,0.195106759667397,425.093383789062,18.178897857666,3.5601,6.81772565841675,0.159760817885399,1.80543994903564,13.1256303787231,4.31972551345825,0.148728296160698,0.861536383628845,0.378451496362686,3.20492029190063,1.0,25.5196952819824,0.193665519356728,3.22000002861023,0.0
InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,-0.0604820139706135,58.6100006103516,0.231156274676323,0.257363170385361,11.8500003814697,0.115639470517635,0.810615181922913,0.1,0.257582873106003,0.206043154001236,0.0,79.0312652587891,0.332759171724319,292.271270751953,8.08565616607666,0.8649,10.3294973373413,0.212690487504005,0.402368932962418,8.58138084411621,1.15427267551422,0.0320750139653683,0.0589255653321743,0.099979281425476,0.661759674549103,0.0,4.74510288238525,0.0160375069826841,1.89999997615814,0.0
InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,-0.0559106990695,40.5400009155273,0.159499153494835,1.22168064117432,11.8500003814697,0.0489251725375652,0.688022136688232,0.1,1.7175041437149,1.9637246131897,1.0,140.351745605469,0.264260560274124,387.2265625,15.8296909332275,3.1085,8.14295959472656,0.209171205759048,1.29794895648956,10.1284475326538,3.32010507583618,0.153896108269691,0.619346439838409,0.167921483516693,2.44508051872253,1.0,17.9952964782715,0.218667790293694,2.77999997138977,0.0
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,-0.012208541855216,26.0200004577637,0.388670146465302,0.952288031578064,11.9985628128052,0.00139246438629925,0.00792750902473927,0.0,1.34548366069794,1.3047057390213,0.0,41.4203491210938,0.422529369592667,337.680816650391,4.97282791137695,3.229,8.84805202484131,0.175448760390282,0.952529728412628,9.72657775878906,1.88746237754822,0.020833333954215,0.222222223877907,0.103236570954323,1.37034583091736,0.0,5.11154460906982,0.0828964710235596,1.67999994754791,0.0
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,-0.00777870789170265,26.0200004577637,0.33074963092804,1.01162731647491,11.8900003433228,0.0261712204664946,0.211562722921371,0.0,0.882540822029114,1.17420744895935,0.0,97.6148147583008,0.471282511949539,338.340362548828,13.5516910552979,2.194,8.71690082550049,0.19353649020195,0.942809045314789,8.58035278320312,1.88237142562866,0.020833333954215,0.222222223877907,0.0189050417393446,0.982852399349213,0.0,5.65685415267944,0.0745281279087067,2.33999991416931,0.0
InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.0272514652460814,34.1399993896484,0.39053538441658,2.38675689697266,11.9985628128052,0.0133035834878683,0.0862613022327423,0.0714285714285714,3.18857359886169,4.06783056259155,0.0,33.8514213562012,0.143447697162628,458.091278076172,3.35599994659424,5.385,5.83779001235962,0.203607723116875,1.4066948890686,11.2744207382202,3.62600493431091,0.015625,0.206568524241447,0.229722589254379,2.02002215385437,2.0,0.0,0.0955731347203255,1.24000000953674,0.0
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,-0.0319355763494968,0.0,0.394829958677292,0.420848786830902,11.998706817627,3.68428274000188e-11,1.01675556862801e-10,0.0,0.0,0.0,0.0,41.1505508422852,0.384534329175949,350.703155517578,2.35320711135864,2.5017,32.1631278991699,0.531400680541992,0.40824830532074,8.80775833129883,0.742307484149933,0.0,0.0,0.0976628810167313,0.0,0.0,1.0,0.0,1.35000002384186,0.0
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,-0.026647724211216,80.9199981689453,0.184145212173462,1.00509333610535,11.9988508224487,0.137389555573463,0.993032336235046,0.454545454545455,1.10625565052032,1.08679091930389,0.0,77.9703521728516,0.212026298046112,250.490051269531,15.6984844207764,-0.7802,5.74239301681519,0.114851489663124,0.856304705142975,8.9259614944458,2.78131771087646,0.0,0.0,0.443036794662476,1.40377366542816,0.0,3.61440801620483,0.0,1.46000003814697,0.0
InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,-0.0770390778779984,32.5900001525879,0.14753033220768,1.02373147010803,11.8500003814697,0.0358103476464748,0.520842969417572,0.0526315789473684,1.57566940784454,1.79495334625244,0.0,172.494079589844,0.337852209806442,444.389251708984,15.5316905975342,3.8657,11.9597082138062,0.21260978281498,1.21787130832672,10.0872745513916,3.06816649436951,0.153896108269691,0.628175258636475,0.134301453828812,2.38791012763977,0.0,17.9952964782715,0.218667790293694,2.89000010490417,0.0
InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,-0.0949278473854065,9.22999954223633,0.323460757732391,0.570414543151855,11.9985628128052,0.104693494737148,0.628351807594299,0.5,0.546750724315643,0.59486597776413,0.0,76.2380523681641,0.471962869167328,356.561920166016,15.8744840621948,2.2576,4.81186580657959,0.0953378081321716,0.577350258827209,8.07851314544678,1.76840019226074,0.0,0.0,0.268622517585754,0.614792108535767,0.0,2.30940103530884,0.0,1.78999996185303,0.0
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,-0.429035246372223,141.300003051758,0.21638385951519,1.15856325626373,11.9962921142578,0.106026411056519,1.00980412960052,0.111111111111111,1.46273601055145,1.59013366699219,1.0,163.31819152832,0.137538269162178,290.695434570312,22.707311630249,-2.9253,2.85936164855957,0.0746685117483139,1.34810972213745,9.42023468017578,2.87000226974487,0.115754850208759,0.601661562919617,0.764472544193268,1.90305685997009,0.0,4.27112150192261,0.145443856716156,1.35000002384186,1.0
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InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,-0.155296474695206,58.560001373291,0.149237677454948,0.433609813451767,11.9962186813354,0.0239951945841312,0.391393184661865,0.375,0.541820108890533,0.450009286403656,0.0,196.068984985352,0.267105460166931,424.489044189453,22.1185188293457,1.7947,6.78531932830811,0.143079861998558,1.10517168045044,8.79890060424805,1.92988407611847,0.0277777779847383,0.117851130664349,0.387063324451447,1.28148639202118,1.0,8.87303447723389,0.0252291187644005,2.33999991416931,0.0
InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,-0.058197483420372,87.2900009155273,0.134731099009514,0.613253593444824,11.8500003814697,0.0635479763150215,0.880318462848663,0.117647058823529,0.60065895318985,0.643736004829407,0.0,149.498901367188,0.215298101305962,399.649658203125,14.1476907730103,2.2255,2.93083095550537,0.0862710773944855,1.16832792758942,8.73480319976807,2.17405438423157,0.0518340393900871,0.326454192399979,0.167521744966507,1.28828120231628,0.0,12.8742036819458,0.0649764463305473,2.33999991416931,0.0
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,-0.147959813475609,18.4599990844727,,1.91560888290405,11.9985237121582,,,0.0,1.77332270145416,2.30344223976135,0.0,,,,9.88482761383057,6.1982,,,1.60947573184967,9.7629337310791,3.85741233825684,0.0520833320915699,0.536491930484772,0.523164927959442,2.19124722480774,0.0,12.8930206298828,0.152568072080612,2.11999988555908,0.0
InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,0.113576859235764,17.0699996948242,0.342930942773819,20.1084079742432,11.9985313415527,0.254110544919968,1.66711366176605,0.0,44.4492645263672,89.2619247436523,0.0,17.3575382232666,0.161628842353821,470.344207763672,5.15799999237061,4.6182,6.8860969543457,0.125341817736626,4.49102544784546,16.7201957702637,15.3058862686157,3.82886695861816,10.947527885437,0.650667309761047,13.9175109863281,1.0,0.0,11.9094018936157,1.35000002384186,0.0
InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,-0.331661283969879,93.0599975585938,0.110857754945755,2.91689682006836,11.9883632659912,0.057684239000082,1.93126094341278,0.393939393939394,2.63524985313416,1.97200894355774,0.0,534.420166015625,0.132708176970482,688.55859375,42.9170379638672,3.2238,2.01062917709351,0.101643837988377,3.35184407234192,10.7343349456787,5.6122579574585,0.0561312772333622,0.194434314966202,0.661913633346558,3.18227863311768,2.0,19.7639865875244,0.0477074943482876,3.66000008583069,0.0
InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,-0.00656501203775406,26.0200004577637,0.414957940578461,0.429558366537094,11.9935121536255,0.0174464751034975,0.100783206522465,0.0,0.323895931243896,0.286372244358063,0.0,68.0221786499023,0.505981922149658,292.395690917969,9.17886257171631,1.5772,9.80577850341797,0.207780539989471,0.471404522657394,8.04589366912842,1.18846142292023,0.0277777779847383,0.16666667163372,0.0158196594566107,0.586787641048431,0.0,4.29827976226807,0.0438152849674225,2.11999988555908,0.0
InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,-0.107843726873398,63.3199996948242,0.355459481477737,0.948082387447357,11.9985513687134,0.0170118194073439,0.123543992638588,0.0833333333333333,1.09116661548615,1.3230996131897,0.0,83.8013000488281,0.276223540306091,338.452209472656,6.60403490066528,0.9391,6.4977560043335,0.24678273499012,1.18624353408813,9.81963443756104,1.93597447872162,0.020833333954215,0.198741674423218,0.272572845220566,1.18255412578583,1.0,5.67623996734619,0.0696903541684151,1.67999994754791,0.0
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,-0.0249763056635857,40.4599990844727,0.442315936088562,0.206806227564812,11.9963550567627,2.2290027601457e-08,1.11554349757625e-07,0.0,0.16243277490139,0.137870818376541,,58.9209175109863,0.400645881891251,195.154006958008,6.559241771698,1.0978,13.9315366744995,0.244030743837357,0.471404522657394,6.95473098754883,0.881731867790222,0.0277777779847383,0.16666667163372,0.121545106172562,0.464163094758987,,4.29827976226807,0.0248451996594667,1.89999997615814,0.0
InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.00465727504342794,86.1800003051758,0.3549724817276,0.43682649731636,11.9989995956421,0.00222115777432919,0.0152248637750745,0.0909090909090909,0.44450169801712,0.444592177867889,0.0,64.1405792236328,0.317841172218323,306.984954833984,7.58844900131226,1.2824,6.94600677490234,0.152903541922569,0.993793487548828,8.16389083862305,1.25118947029114,0.0240562614053488,0.175366476178169,0.0961242616176605,0.718813240528107,2.0,5.85380077362061,0.0385360643267632,1.57000005245209,0.0
InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,-0.0931023955345154,68.1399993896484,0.188798874616623,0.165842562913895,11.8500003814697,0.0444427616894245,0.373475342988968,0.272727272727273,0.166254609823227,0.151855111122131,0.0,90.3203887939453,0.262751519680023,281.326812744141,9.83886337280273,1.0959,9.80255317687988,0.173533409833908,0.61237245798111,8.39475631713867,1.09902834892273,0.0320750139653683,0.0721687823534012,0.143486276268959,0.652855813503265,0.0,3.58146524429321,0.0160375069826841,1.78999996185303,0.0
InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29,-0.253942877054214,84.2300033569336,0.285540342330933,0.573776125907898,11.9945430755615,0.0474201142787933,0.398379147052765,0.142857142857143,0.745739877223969,0.703365445137024,1.0,113.440582275391,0.221707463264465,331.222686767578,14.3236560821533,0.4705,4.73412227630615,0.12629446387291,0.674534440040588,9.06374835968018,1.77726233005524,0.0562950782477856,0.329943060874939,0.320334553718567,1.17343592643738,1.0,2.62074136734009,0.0619459673762321,1.35000002384186,2.00685381889343
InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,-0.285902768373489,,0.267412841320038,1.37897574901581,,0.146266058087349,2.08210563659668,0.148148148148148,1.73463225364685,2.08953762054443,0.0,232.570877075195,0.155796647071838,476.496429443359,21.5064830780029,1.4918,0.656168341636658,0.126748040318489,2.07798218727112,,3.80561757087708,0.0763120427727699,0.550861835479736,0.746505558490753,2.55776834487915,4.0,15.4732446670532,0.127887472510338,2.23000001907349,0.534522473812103
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.00603731954470277,32.5900001525879,0.32806533575058,0.228824555873871,11.9989995956421,0.0623694397509098,0.313233941793442,0.2,0.0707106813788414,0.0,0.0,82.671875,0.520833790302277,254.286407470703,9.83886337280273,1.2465,16.6868495941162,0.483215779066086,0.288675129413605,6.81850528717041,0.682377934455872,0.0,0.0,0.0238622296601534,0.0707106813788414,0.0,1.0,0.0,1.67999994754791,0.0
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,-0.117517873644829,53.310001373291,0.356041997671127,0.380551904439926,11.9962692260742,0.0154006648808718,0.137689858675003,0.25,0.477492660284042,0.459032356739044,0.0,91.843879699707,0.285560727119446,281.975524902344,13.941276550293,1.9687,1.07348275184631,0.18167807161808,0.636082768440247,9.01569557189941,1.4420211315155,0.0277777779847383,0.107038088142872,0.244370818138123,0.943641483783722,0.0,6.5518536567688,0.0252291187644005,2.11999988555908,0.0
InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,-0.267198204994202,,0.259225457906723,0.566248655319214,11.9944725036621,0.0429804809391499,0.388377875089645,0.181818181818182,0.67358535528183,0.678319931030273,1.0,128.349334716797,0.320646792650223,338.457916259766,19.0656909942627,0.5734,3.16868472099304,0.294728338718414,0.6910440325737,8.79600811004639,1.78940272331238,0.0456435456871986,0.131445854902267,0.376165568828583,1.17254662513733,1.0,3.94154000282288,0.0684653222560883,2.00999999046326,0.0
InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,-0.0509822368621826,75.5400009155273,0.235166862607002,0.626533687114716,11.9984741210938,0.0891995131969452,0.770273566246033,0.181818181818182,0.567628145217896,0.567660868167877,0.0,122.397117614746,0.359598189592361,370.185638427734,14.5320701599121,1.8992,11.6607360839844,0.230515018105507,0.70412415266037,9.96507358551025,1.71044015884399,0.0215165745466948,0.107038088142872,0.118569627404213,0.957914292812347,0.0,6.4474196434021,0.0259728021919727,2.00999999046326,0.0
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,-0.00834529846906662,41.4599990844727,0.186718925833702,0.392278760671616,11.8500003814697,0.0285027343779802,0.331483572721481,0.1875,0.454688489437103,0.462386935949326,0.0,108.501014709473,0.30444672703743,469.599365234375,12.55006980896,3.8281,3.48804473876953,0.157541796565056,0.61237245798111,9.02811431884766,2.03517818450928,0.0598527938127518,0.19001992046833,0.073395237326622,1.29377436637878,1.0,10.1704950332642,0.0423489958047867,2.45000004768372,0.0
InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,-0.0120040671899915,52.0400009155273,0.421891778707504,0.48582935333252,11.9935512542725,0.00261551863513887,0.0151830138638616,0.0,0.461769163608551,0.50458174943924,0.0,73.6962661743164,0.364190459251404,320.409454345703,6.75244903564453,1.5044,7.75511074066162,0.150138646364212,0.760079681873322,8.60813617706299,1.28393113613129,0.0240562614053488,0.20412415266037,0.0605827607214451,0.726155757904053,0.0,5.85380077362061,0.0550550147891045,1.78999996185303,0.0
InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,-0.00174343504477292,34.1399993896484,0.201274290680885,0.27824130654335,11.9989995956421,0.0876414328813553,0.631212472915649,0.375,0.297906488180161,0.158441662788391,0.0,85.7761840820312,0.265893131494522,360.37939453125,13.2812767028809,2.4902,9.91975784301758,0.208365708589554,0.5,7.84538078308105,1.0364955663681,0.0,0.0,0.0521444082260132,0.583597242832184,2.0,2.38110160827637,0.0,1.78999996185303,0.0
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InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3,-0.307272553443909,72.8300018310547,0.338216602802277,2.73944330215454,11.996636390686,0.253763198852539,3.96802091598511,0.225806451612903,3.91983461380005,5.15105819702148,0.0,365.523620605469,0.173713371157646,580.686279296875,45.1034507751465,4.19550000000001,2.66157174110413,0.117290712893009,2.3577835559845,12.2281122207642,6.93497276306152,0.105379417538643,0.516591250896454,0.620561122894287,5.06989574432373,2.0,26.1195201873779,0.245634317398071,3.54999995231628,0.0
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InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,-0.201580375432968,,0.309456706047058,0.864102184772491,11.9943561553955,0.125301152467728,1.47642743587494,0.222222222222222,1.33257591724396,1.63378167152405,0.0,218.229110717773,0.233708947896957,478.452209472656,24.3049335479736,2.6283,2.94850397109985,0.198366895318031,0.68014669418335,10.8809442520142,3.36460781097412,0.10424380004406,0.117851130664349,0.349337607622147,2.48328709602356,1.0,12.4115562438965,0.0601851865649223,2.67000007629395,0.0
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InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,-0.232230767607689,38.689998626709,0.277482330799103,1.12669742107391,11.9963550567627,0.112586975097656,0.680669069290161,0.2,0.96075040102005,1.11569237709045,0.0,75.2639007568359,0.324988603591919,269.60693359375,19.4472770690918,0.5437,15.2249794006348,0.173536017537117,0.70412415266037,11.7190961837769,1.93882322311401,0.050458237528801,0.267528623342514,0.448450475931168,1.18412029743195,0.0,2.94168281555176,0.108646027743816,1.67999994754791,0.0
InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,-0.115065477788448,66.7600021362305,0.241818010807037,0.478354722261429,11.9968357086182,0.16836342215538,0.923707067966461,0.1,0.445083528757095,0.467351496219635,0.0,76.1181564331055,0.272417098283768,178.993057250977,13.8060703277588,-0.1623,8.26240825653076,0.146140590310097,0.675528645515442,7.39882612228394,1.49394929409027,0.0340206921100616,0.184195280075073,0.506349146366119,0.856784701347351,1.0,5.41988611221313,0.0531596653163433,1.67999994754791,0.0
InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,-0.212544590234756,65.1800003051758,0.281994253396988,1.4493944644928,11.8500003814697,0.172921255230904,1.54611420631409,0.117647058823529,2.14442944526672,1.9278998374939,0.0,117.830833435059,0.217442318797112,303.351715087891,17.9448986053467,1.0897,7.25142955780029,0.13725620508194,1.00236427783966,11.9546918869019,3.00131630897522,0.0497526861727238,0.244569525122643,0.32059434056282,2.04045033454895,0.0,7.9133334159851,0.0531877316534519,2.33999991416931,0.0
InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,-0.0871755108237267,0.0,0.321422666311264,1.49315965175629,11.9985513687134,0.0459871962666512,0.271031081676483,0.1,1.47436606884003,1.23841691017151,0.0,51.9807395935059,0.178326770663261,375.516143798828,6.72603511810303,3.5133,11.5870513916016,0.469980090856552,1.51036298274994,11.6391286849976,1.75576961040497,0.0320750139653683,0.0510310381650925,0.125463396310806,1.0050995349884,0.0,3.04182171821594,0.0160375069826841,1.89999997615814,0.0
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InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,-0.195726826786995,46.5299987792969,0.370410561561584,1.5047060251236,11.8500003814697,0.10263279825449,1.39452493190765,0.227272727272727,1.81020605564117,2.07993912696838,0.0,263.457763671875,0.230252236127853,630.13037109375,19.0188980102539,3.7924,3.37702083587646,0.188046604394913,1.66637456417084,11.7646942138672,3.59878826141357,0.0555555559694767,0.25,0.428665369749069,2.27206492424011,1.0,15.5791988372803,0.0907718539237976,2.67000007629395,0.0
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,-0.0231912191957235,0.0,0.144476056098938,2.45212435722351,11.9985237121582,0.114723145961761,1.17746520042419,0.0555555555555556,2.89048099517822,3.57990097999573,0.0,88.4813690185547,0.147448465228081,529.982238769531,7.56603479385376,6.6206,9.45716094970703,0.141034826636314,1.32092034816742,11.8445825576782,4.38945341110229,0.0448895953595638,0.374108165502548,0.142714470624924,2.48529291152954,0.0,12.614465713501,0.147867605090141,2.23000001907349,0.0
InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,-0.0346730649471283,21.9400005340576,0.334104955196381,0.0,11.9948453903198,0.183508217334747,0.380196332931519,0.0,0.0,0.0,0.0,197.16926574707,1.0,413.13427734375,6.12603521347046,0.1326,64.1179428100586,0.389146417379379,0.0,4.61493253707886,0.0,0.0,0.0,0.0693461298942566,0.0,0.0,0.0,0.0,1.57000005245209,0.0
InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,-0.0138107100501657,0.0,0.22780342400074,0.0,11.9986352920532,0.0559777691960335,0.174442306160927,0.0,0.0,0.0,0.0,37.8146858215332,0.547146081924438,259.740264892578,5.88603496551514,1.7588,43.3073654174805,0.3219895362854,0.0,6.49442768096924,0.377964466810226,0.0,0.0,0.0276564415544271,0.0,0.0,0.0,0.0,1.67999994754791,0.0
InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,-0.0466516055166721,17.0699996948242,0.254010885953903,0.154303357005119,11.9888439178467,0.191417247056961,0.581591963768005,0.25,0.0,0.0,0.0,83.5492401123047,0.601967394351959,321.837158203125,6.84403514862061,0.8126,31.2866115570068,0.286625176668167,0.40824830532074,7.23200225830078,0.290386110544205,0.0,0.0,0.191449820995331,0.0,1.0,1.0,0.0,1.57000005245209,0.0
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,-0.0322024784982204,32.6699981689453,0.384679168462753,0.182246178388596,11.8999996185303,0.155226409435272,0.704656898975372,0.125,0.207735031843185,0.182246178388596,1.0,86.2894515991211,0.387785345315933,322.386016845703,12.55006980896,1.0916,1.97587132453918,0.107013434171677,0.20412415266037,7.06577014923096,1.44792556762695,0.079056940972805,0.0721687823534012,0.0583950057625771,0.95886468887329,1.0,0.0,0.0353553406894207,1.67999994754791,1.0
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,-0.193208903074265,50.9300003051758,0.398119509220123,5.20491981506348,11.8999996185303,0.123658768832684,0.968450129032135,0.230769230769231,6.78556060791016,7.15731143951416,3.0,119.699783325195,0.326152205467224,370.490356445312,25.3984832763672,0.622,0.230543419718742,0.157511442899704,1.02923774719238,11.133002281189,7.19453144073486,1.13841998577118,2.00969266891479,0.229506134986877,5.42447853088379,0.0,0.0,3.33132171630859,1.57000005245209,0.0
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,-0.18667434155941,46.5299987792969,0.0896109864115715,1.57439541816711,11.9961700439453,0.0637918934226036,1.24365901947021,0.227272727272727,1.28462183475494,1.2650591135025,0.0,190.137344360352,0.226218432188034,492.942535400391,21.8785190582275,3.0521,1.76522970199585,0.182699471712112,2.16528463363647,9.812894821167,3.49818754196167,0.0555555559694767,0.23848395049572,0.40036728978157,1.88724064826965,1.0,15.3864774703979,0.0789166688919067,2.89000010490417,0.0
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,-0.0112892696633935,0.0,0.341068267822266,0.0,11.998706817627,1.66731642381457e-10,3.47518680499093e-10,0.0,0.0,0.0,0.0,26.2440891265869,0.631549954414368,221.852035522461,3.69962096214294,1.3687,49.3531455993652,0.369666755199432,0.0,5.86817216873169,0.0,0.0,0.0,0.0278811901807785,0.0,0.0,0.0,0.0,1.57000005245209,0.0
InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,-0.01770244166255,0.0,0.263888984918594,0.0,11.998706817627,0.178756311535835,0.393367171287537,0.0,0.0,0.0,0.0,29.3190689086914,0.790209472179413,215.069152832031,5.88603496551514,1.2451,57.3295783996582,0.226532354950905,0.0,5.83542585372925,0.0,0.0,0.0,0.0441656224429607,0.0,0.0,0.0,0.0,1.57000005245209,0.0
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,-0.0118375355377793,0.0,0.283678501844406,0.0,11.9989070892334,0.175651431083679,0.395960748195648,0.0,0.0,0.0,0.0,29.8920955657959,0.74269026517868,221.862640380859,6.75603485107422,1.4012,59.5255889892578,0.234540984034538,0.0,6.99242544174194,0.0,0.0,0.0,0.0293095912784338,0.0,0.0,0.0,0.0,1.57000005245209,0.0
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,-0.151437699794769,,0.284811824560165,0.805393815040588,11.8500003814697,0.125139579176903,1.19040632247925,0.222222222222222,1.00985062122345,1.01169955730438,1.0,130.752517700195,0.190218016505241,310.464050292969,18.3141040802002,1.5889,5.83431720733643,0.114248722791672,1.15082406997681,9.4895658493042,2.61842560768127,0.0887164399027824,0.334931492805481,0.340355277061462,1.76062476634979,0.0,8.36483192443848,0.0786565616726875,2.00999999046326,1.0
InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,-0.00609220378100872,26.0200004577637,0.342674762010574,0.28322646021843,11.8500003814697,0.0160205159336329,0.0996205732226372,0.0,0.335636228322983,0.258594483137131,0.0,65.9286346435547,0.50722873210907,278.651947021484,9.17886257171631,1.5772,10.8159217834473,0.208133935928345,0.577350258827209,7.77341508865356,1.04212951660156,0.0277777779847383,0.16666667163372,0.0166525710374117,0.670121014118195,0.0,5.11154460906982,0.0438152849674225,2.11999988555908,0.0
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,-0.0215894691646099,0.0,0.251734703779221,0.524890661239624,11.9986352920532,0.203043282032013,0.656946182250977,0.25,0.0,0.0,0.0,57.5291023254395,0.449470728635788,315.930114746094,7.39924192428589,1.8525,30.2744369506836,0.199925646185875,0.40824830532074,8.06100273132324,0.98780071735382,0.0,0.0,0.0941488593816757,0.0,0.0,1.0,0.0,1.57000005245209,0.0
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,-0.058946006000042,61.2700004577637,0.105834156274796,0.447398453950882,11.8500003814697,0.0585348941385746,0.79979681968689,0.125,0.456324309110641,0.496450453996658,0.0,168.734970092773,0.258128225803375,426.892517089844,13.7144842147827,2.6433,3.52857542037964,0.103372484445572,0.98559856414795,8.46330738067627,1.99590170383453,0.0555555559694767,0.284517794847488,0.147786676883698,1.20782077312469,0.0,12.3619976043701,0.054755475372076,2.45000004768372,0.0
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,-0.0562431924045086,17.0699996948242,0.361418008804321,0.150394827127457,11.8500003814697,1.25716148602351e-09,6.5561893691779e-09,0.125,0.14158596098423,0.100263215601444,,62.0564994812012,0.507710754871368,264.247833251953,7.51724195480347,1.4991,24.0453586578369,0.255588263273239,0.20412415266037,7.6498818397522,0.935655236244202,0.0320750139653683,0.0721687823534012,0.137378633022308,0.531606316566467,,3.96540641784668,0.0185185186564922,2.11999988555908,0.0
InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,-0.0220521669834852,0.0,0.298896223306656,10.8987169265747,11.9985313415527,0.260613977909088,1.83014309406281,0.105263157894737,20.5641345977783,33.6108856201172,0.0,40.3997001647949,0.124163895845413,450.780578613281,12.105655670166,5.3777,6.09553146362305,0.163230746984482,2.72565174102783,16.3920059204102,9.730149269104,0.590085685253143,2.1923816204071,0.390820860862732,7.54607057571411,0.0,2.0800838470459,2.27311015129089,1.67999994754791,0.0
InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,-0.198549151420593,43.3699989318848,0.22486138343811,4.65889692306519,11.988395690918,0.125356763601303,1.7546546459198,0.0714285714285714,8.05725002288818,11.0749111175537,0.0,280.495330810547,0.189779549837112,528.461120605469,34.4417953491211,4.0633,0.0972847118973732,0.166522175073624,2.56876659393311,12.5465898513794,7.97078561782837,0.368305385112762,1.03485023975372,0.396180242300034,6.85861444473267,2.0,22.7578048706055,0.773914039134979,3.54999995231628,0.0
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,-0.158298835158348,84.8099975585938,0.190839037299156,0.347735911607742,11.9984836578369,0.0472290441393852,0.438045114278793,0.181818181818182,0.562226474285126,0.506179809570312,0.0,124.747833251953,0.344647526741028,345.802276611328,15.8520698547363,1.4234,17.8930568695068,0.219496220350266,0.78147441148758,9.25635623931885,1.46000862121582,0.0144337564706802,0.184195280075073,0.214425042271614,1.08458745479584,0.0,4.24583578109741,0.0360260978341103,1.78999996185303,0.0
InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,-0.580230355262756,54.5699996948242,0.344867736101151,1.58600425720215,11.8900003433228,0.214753717184067,3.93777322769165,0.75,1.67810106277466,1.647620677948,0.0,516.855041503906,0.132349222898483,716.762512207031,69.9395599365234,8.7935,0.65206390619278,0.212210521101952,1.5391491651535,8.89439105987549,6.38438177108765,0.0,0.0,0.549830913543701,3.74768924713135,1.0,10.8426628112793,0.0,3.54999995231628,0.0
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,-0.176942571997643,26.2999992370605,0.27524146437645,0.279811501502991,11.8900003433228,0.114733837544918,0.789774417877197,0.555555555555556,0.282820582389832,0.171958014369011,0.0,96.109519958496,0.343967795372009,301.252655029297,18.178897857666,1.7617,5.45626735687256,0.289350479841232,0.696923434734344,7.50366020202637,0.937087059020996,0.0,0.0,0.273057341575623,0.544130742549896,1.0,2.70160007476807,0.0,2.11999988555908,0.0
InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,-0.0114130768924952,0.0,0.30329817533493,13.6429405212402,11.9985313415527,0.248674765229225,1.72282218933105,0.0,23.1522674560547,39.0488357543945,0.0,68.9308929443359,0.130952432751656,463.226928710938,12.778862953186,5.5064,5.30101585388184,0.19543331861496,3.64054441452026,15.9030141830444,9.7920207977295,0.594636619091034,2.29086518287659,0.346211612224579,6.67425060272217,0.0,0.0,2.39115405082703,1.78999996185303,0.0
InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,-0.0140093760564923,0.0,0.282656073570251,10.2446041107178,11.9985313415527,0.185698881745338,1.3013299703598,0.0,17.654426574707,29.7396392822266,0.0,62.6505432128906,0.13970097899437,528.153137207031,9.9192419052124,5.6828,7.44346570968628,0.191200703382492,2.80291223526001,15.8327598571777,9.79196166992188,0.810432255268097,2.45943522453308,0.342368513345718,7.46047782897949,0.0,3.14734530448914,2.47151970863342,1.67999994754791,0.0
InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,-0.0155909238383174,12.8900003433228,0.259400516748428,0.705341815948486,11.8500003814697,0.000681301113218069,0.00634095259010792,0.0,1.06618571281433,1.20681965351105,0.0,104.140113830566,0.372646331787109,403.745544433594,10.4988632202148,3.3211,4.39013624191284,0.193317487835884,0.605498850345612,9.76390075683594,2.41363930702209,0.127724334597588,0.606913268566132,0.0349450334906578,1.79905605316162,0.0,13.1604700088501,0.159722223877907,2.67000007629395,0.0
InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,-0.0272793807089329,20.2299995422363,0.231528654694557,0.725418746471405,11.8500003814697,0.0975229665637016,0.976179838180542,0.125,0.890861690044403,1.0321387052536,0.0,106.73600769043,0.381714940071106,388.000915527344,12.4452772140503,3.6364,11.7730855941772,0.230868622660637,0.89516818523407,9.8032293319702,2.51403856277466,0.0561312772333622,0.256364077329636,0.0822494700551033,1.70614719390869,0.0,13.483832359314,0.0777263268828392,2.67000007629395,0.0
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,-0.0904800891876221,35.25,0.288088828325272,0.464345902204514,11.9934787750244,0.0196875017136335,0.162514135241508,0.1,0.529958724975586,0.466113746166229,0.0,119.71215057373,0.402958989143372,353.639373779297,13.2812767028809,1.5858,6.5297384262085,0.144185394048691,0.6910440325737,8.20251178741455,1.3852037191391,0.0240562614053488,0.184195280075073,0.1712396889925,0.853774070739746,0.0,5.85380077362061,0.0477660782635212,2.11999988555908,0.0
InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,-0.122406773269176,32.6699981689453,0.229265406727791,0.113807119429111,11.988787651062,0.0363114215433598,0.221396833658218,0.333333333333333,0.093883216381073,0.0272165518254042,1.0,66.8963317871094,0.428994536399841,222.308654785156,11.6836557388306,0.0803,21.7101020812988,0.316717892885208,0.288675129413605,6.81088018417358,0.450156480073929,0.0,0.0,0.243262007832527,0.209353268146515,1.0,0.0,0.0,1.57000005245209,1.0
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,-0.0895852074027061,9.22999954223633,0.352966368198395,0.0,11.9969358444214,0.145684495568275,0.482615292072296,0.0,0.0,0.0,0.0,65.2127227783203,0.874144494533539,255.99739074707,10.6616563796997,0.7968,22.031759262085,0.129341155290604,0.0,5.7985143661499,0.82735025882721,0.0,0.0,0.168022021651268,0.510310351848602,0.0,0.0,0.0,1.78999996185303,0.0
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,-0.116292379796505,40.6199989318848,0.235812529921532,1.10123932361603,11.8500003814697,0.0716941133141518,1.30122399330139,0.2,1.6854362487793,2.15956854820251,2.0,271.782958984375,0.177294686436653,559.991455078125,26.4201393127441,3.9178,5.83176946640015,0.149024114012718,1.07653844356537,11.2287511825562,4.06157636642456,0.137000188231468,0.63146436214447,0.333959251642227,2.87698173522949,2.0,18.2539119720459,0.149133294820786,3.10999989509583,0.0
InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,-0.224177345633507,166.960006713867,0.24552021920681,2.41072583198547,11.8500003814697,0.161026373505592,2.66341710090637,0.129032258064516,2.79015517234802,3.30403399467468,0.0,217.589019775391,0.11506275087595,572.309875488281,32.0613136291504,3.6541,3.60454201698303,0.120577126741409,4.316565990448,12.1747999191284,5.21145153045654,0.0661547183990479,0.469878643751144,0.606836438179016,3.4562087059021,5.0,18.0072765350342,0.158829405903816,2.23000001907349,0.0
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,-0.17573007941246,17.0699996948242,0.156350418925285,0.543313920497894,11.988697052002,0.0972569808363914,1.10151839256287,0.230769230769231,0.594139099121094,0.425063639879227,1.0,154.563705444336,0.186314940452576,363.756011962891,18.9028987884521,0.0689000000000001,1.1797970533371,0.139759227633476,1.04433107376099,8.86913108825684,1.61036562919617,0.0558150969445705,0.243120849132538,0.41605669260025,1.02552545070648,1.0,1.31037068367004,0.0539997443556786,1.35000002384186,1.59054148197174
InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,-0.123096518218517,29.4599990844727,0.144917264580727,0.495079547166824,11.9962491989136,0.0748704001307487,0.78243750333786,0.25,0.491834759712219,0.402675300836563,0.0,115.741180419922,0.356545984745026,339.261383056641,15.0344839096069,1.9146,9.47370529174805,0.196094557642937,0.606493055820465,8.90103912353516,1.68058359622955,0.0277777779847383,0.107038088142872,0.235021412372589,0.937170565128326,0.0,8.42163562774658,0.027377737686038,2.33999991416931,0.0
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,-0.121795050799847,53.1599998474121,0.15808467566967,0.599646627902985,11.8900003433228,0.086143396794796,1.31631326675415,0.375,0.650233328342438,0.666209399700165,0.0,220.854202270508,0.198432177305222,476.661560058594,22.3889331817627,1.0488,9.22828388214111,0.16689071059227,1.01474142074585,9.11466121673584,2.10518312454224,0.0277777779847383,0.107038088142872,0.240192621946335,1.30994391441345,1.0,8.42557334899902,0.0335307456552982,2.33999991416931,0.0
InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,-0.519023835659027,46.1500015258789,0.125389009714127,0.736499011516571,11.8900003433228,0.0572646223008633,1.88173532485962,0.52,1.02304577827454,1.18211340904236,0.0,446.625457763672,0.175373822450638,652.907653808594,42.3762092590332,3.7177,0.958933889865875,0.07382932305336,0.666666686534882,9.76204872131348,3.85796165466309,0.0548540242016315,0.312285453081131,0.837394177913666,2.53094530105591,0.0,11.9529457092285,0.0733043998479843,3.0,0.0
InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,-0.334569275379181,52.5999984741211,0.3262899518013,1.03025674819946,11.8900003433228,0.123413749039173,2.45340061187744,0.76,1.02661406993866,0.912182211875916,0.0,474.952423095703,0.160772353410721,650.839721679688,51.6626930236816,6.06600000000001,1.69866585731506,0.13330814242363,0.98559856414795,9.01786708831787,5.05840015411377,0.0,0.0,0.536209285259247,2.90082335472107,2.0,12.4563493728638,0.0,3.44000005722046,0.0
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,-0.0131299579516053,52.0400009155273,0.160469397902489,1.2087961435318,11.8500003814697,0.0398733392357826,0.592006385326385,0.0588235294117647,1.19862878322601,1.42745113372803,0.0,172.788177490234,0.281612873077393,458.761749267578,16.1713123321533,3.1348,5.3165717124939,0.115643985569477,1.27614235877991,10.0765161514282,2.87293410301208,0.0481125228106976,0.350732952356339,0.0316393189132214,1.71052324771881,0.0,15.0080585479736,0.0999465584754944,2.77999997138977,0.0
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,-0.183973640203476,26.2999992370605,0.205326110124588,0.0680413842201233,11.789999961853,0.0333331599831581,0.210810273885727,0.5,0.0580769516527653,0.0240562614053488,0.0,66.5271072387695,0.441959112882614,245.697937011719,11.6196556091309,0.7355,2.24039578437805,0.403482526540756,0.288675129413605,6.08470726013184,0.453263133764267,0.0,0.0,0.272876739501953,0.201184466481209,1.0,1.41421353816986,0.0,1.78999996185303,0.0
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,-0.0152897946536541,0.0,0.443032085895538,0.436435788869858,11.9985628128052,4.28324070655961e-10,1.97357907794071e-09,0.0,0.344206035137177,0.499412149190903,0.0,52.5464630126953,0.324440598487854,349.296936035156,5.21282815933228,2.9934,23.0162525177002,0.180951297283173,0.577350258827209,8.44905281066895,1.30749583244324,0.0277777779847383,0.16666667163372,0.0509229935705662,0.681525647640228,0.0,5.65685415267944,0.0629940778017044,1.89999997615814,0.0
InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,-0.00787865929305553,38.0499992370605,0.126879140734673,0.0,11.9989995956421,0.0933504551649094,0.567953705787659,0.6,0.0,0.0,0.0,95.6270370483398,0.392471015453339,306.096313476562,11.7984838485718,0.2498,8.23016834259033,0.203650787472725,0.0,6.5732626914978,0.674667656421661,0.0,0.0,0.0258236769586802,0.278838753700256,0.0,0.0,0.0,1.67999994754791,0.0
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,-0.106095008552074,33.3699989318848,,0.133492842316628,11.9939661026001,,,0.142857142857143,0.126366481184959,0.0248451996594667,0.0,,,,8.47524166107178,0.7719,,,0.20412415266037,6.64411687850952,0.735937893390656,0.0277777779847383,0.102062076330185,0.262317299842834,0.402544885873795,0.0,2.82842707633972,0.0124225998297334,1.78999996185303,0.0
InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,-0.152977347373962,63.9300003051758,0.326511323451996,0.335410207509995,11.9963550567627,0.131857678294182,0.856168568134308,0.666666666666667,0.387170821428299,0.212132036685944,1.0,104.713340759277,0.266599297523499,224.978378295898,18.3781051635742,-3.1518,9.35389232635498,0.141803056001663,0.20412415266037,8.26262950897217,1.24868333339691,0.0,0.0,0.370013624429703,0.759674251079559,0.0,0.0,0.0,1.67999994754791,0.0
InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,-0.113645315170288,9.22999954223633,0.13253028690815,0.0,11.9985990524292,0.0708532556891441,0.423481166362762,0.666666666666667,0.0,0.0,0.0,76.7107315063477,0.524487435817719,354.280426025391,11.5016555786133,1.4806,5.45193433761597,0.100713536143303,0.0,6.6621527671814,0.751585185527802,0.0,0.0,0.281933844089508,0.429388910531998,0.0,0.0,0.0,1.57000005245209,0.0
InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,-0.328907459974289,74.2200012207031,0.367334365844727,1.65968954563141,11.8999996185303,0.0335822887718678,0.52659809589386,0.0357142857142857,2.53753423690796,3.10514354705811,0.0,246.081100463867,0.170732736587524,468.329376220703,21.7404842376709,3.0064,4.23990297317505,0.103427432477474,1.70031785964966,10.6924905776978,4.50429058074951,0.166238144040108,1.01781952381134,0.74701189994812,3.43170738220215,1.0,18.3096237182617,0.245645403862,2.77999997138977,0.0
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,-0.00583294266834855,34.1399993896484,0.346050173044205,0.408175408840179,11.9989995956421,7.99061695033743e-07,4.42927012045402e-06,0.1,0.335099399089813,0.335171967744827,0.0,43.462028503418,0.254386872053146,341.122863769531,6.048828125,2.7714,17.8931064605713,0.246834740042686,0.788675129413605,8.33725643157959,1.28942108154297,0.0277777779847383,0.131445854902267,0.082793116569519,0.688795149326324,2.0,5.65685415267944,0.043919637799263,1.67999994754791,0.0
InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,-0.235018447041512,65.1800003051758,0.331220626831055,1.21802508831024,11.8500003814697,0.166754275560379,1.86074185371399,0.0952380952380952,1.87801253795624,2.08670425415039,0.0,165.808044433594,0.204854264855385,382.603790283203,15.7584838867188,1.6855,3.38956379890442,0.156459599733353,1.23125290870667,12.5015048980713,3.18034100532532,0.111510708928108,0.541706025600433,0.301696985960007,2.31329822540283,0.0,12.3981561660767,0.0945532098412514,2.67000007629395,0.0
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,-0.00985705945640802,52.0400009155273,0.404162019491196,0.681285560131073,11.8500003814697,0.00158510729670525,0.0128626255318522,0.0,0.897791862487793,1.00145995616913,0.0,95.3670806884766,0.329637408256531,335.122314453125,9.61207008361816,2.0042,7.14554643630981,0.135505944490433,0.743570029735565,9.69633007049561,1.98952960968018,0.0481125228106976,0.310875236988068,0.030766174197197,1.35858237743378,0.0,11.106315612793,0.0796118155121803,2.33999991416931,0.0
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InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,-0.441086739301682,,0.217968344688416,0.796075522899628,11.994402885437,0.0696922317147255,0.793249487876892,0.2,1.12242066860199,1.01459801197052,2.0,200.977386474609,0.156540989875793,318.850402832031,26.0073127746582,-1.8507,7.41829442977905,0.118181943893433,1.56294882297516,8.95776844024658,2.9039888381958,0.0500000007450581,0.368390560150146,0.753251075744629,2.15783953666687,2.0,7.64750289916992,0.0781284347176552,1.78999996185303,0.872871577739716
InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,-0.144952550530434,67.8399963378906,0.123576857149601,0.435097366571426,11.9962491989136,0.0410214550793171,0.564378201961517,0.214285714285714,0.557734251022339,0.544049918651581,0.0,154.157989501953,0.259790599346161,365.495239257812,17.8808975219727,2.2754,7.92383766174316,0.163485750555992,1.01474142074585,8.71209526062012,1.58411419391632,0.0240562614053488,0.164266422390938,0.29498416185379,1.07918167114258,0.0,7.18844223022461,0.0344681032001972,2.11999988555908,0.0
InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,-0.0189520716667175,72.2699966430664,0.355387598276138,0.342518478631973,11.8500003814697,0.00728201493620872,0.0456333644688129,0.0,0.306271016597748,0.298112750053406,0.0,66.3910217285156,0.339764535427094,227.30158996582,7.42565584182739,0.5566,10.5856628417969,0.206305131316185,0.760079681873322,7.89214658737183,1.05158722400665,0.0240562614053488,0.20412415266037,0.09298737347126,0.572996973991394,0.0,5.85380077362061,0.0385360643267632,1.78999996185303,0.0
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InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,-0.235097572207451,18.4599990844727,0.169143885374069,0.457979053258896,11.8500003814697,0.0585163421928883,0.56286609172821,0.153846153846154,0.592117011547089,0.54393869638443,0.0,136.619003295898,0.321401596069336,385.074554443359,14.7640695571899,2.1438,10.5078191757202,0.162219822406769,0.537457466125488,8.81363296508789,1.81702029705048,0.0580769516527653,0.310301214456558,0.304060280323029,1.23458707332611,0.0,8.83114051818848,0.0647992268204689,2.33999991416931,0.0
InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,-0.0825120359659195,69.3899993896484,0.313313722610474,1.77220225334167,11.9989995956421,0.0107175651937723,0.0869353488087654,0.166666666666667,2.76216554641724,2.30330276489258,0.0,74.3129959106445,0.358369529247284,330.899963378906,11.2576560974121,1.7088,4.21506023406982,0.132277294993401,1.46423423290253,8.158766746521,5.09321546554565,0.0735306888818741,0.244929805397987,0.229153513908386,3.88431334495544,2.0,5.85380077362061,0.0750136449933052,1.67999994754791,0.0
InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,-0.00503009604290128,26.0200004577637,0.286337852478027,0.482122391462326,11.8500003814697,0.000864120083861053,0.00693851942196488,0.0,0.609116733074188,0.679712653160095,0.0,85.8739166259766,0.431352555751801,346.363311767578,9.17886257171631,2.422,9.10904121398926,0.177004963159561,0.622008442878723,9.15949249267578,1.773521900177,0.0518340393900871,0.282117545604706,0.0153828430920839,1.20779895782471,0.0,10.6178750991821,0.0737416818737984,2.45000004768372,0.0
InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,-0.0882934257388115,12.5299997329712,0.242011830210686,0.314661234617233,11.9967775344849,0.0564899146556854,0.362088769674301,0.1,0.331264495849609,0.273924201726913,0.0,69.9866180419922,0.538754999637604,291.929321289062,10.6616563796997,1.7579,16.6166114807129,0.156108051538467,0.333333343267441,8.1713809967041,1.3380241394043,0.087630569934845,0.294627815485001,0.17878982424736,0.860139191150665,0.0,6.08555364608765,0.0826685503125191,2.23000001907349,0.0
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InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,-0.022729180753231,20.2299995422363,0.302312433719635,2.54504346847534,11.8900003433228,0.0914362967014313,1.0857105255127,0.125,3.04190325737,4.01235008239746,0.0,278.441436767578,0.3845494389534,599.707702636719,26.236967086792,4.2956,2.55170679092407,0.232796147465706,3.44887828826904,10.7237062454224,2.8702826499939,0.020833333954215,0.16666667163372,0.0542099289596081,1.92223536968231,0.0,5.11154460906982,0.050983615219593,3.0,0.0
InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,-0.0587289072573185,34.1399993896484,0.199968203902245,2.29503870010376,11.8500003814697,0.00861187744885683,0.155375063419342,0.0,3.74004077911377,5.36875486373901,0.0,208.476989746094,0.212748482823372,530.891540527344,17.2208976745605,5.2626,7.14336681365967,0.126797273755074,1.69578456878662,12.4715404510498,5.9295802116394,0.141901090741158,0.775404095649719,0.261925518512726,4.77788686752319,2.0,39.3146438598633,0.263590276241302,3.88000011444092,0.0
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,-0.0340108722448349,20.2299995422363,0.240736812353134,0.439748793840408,11.9962921142578,0.07172791659832,0.613188445568085,0.625,0.402236461639404,0.249767690896988,0.0,139.774169921875,0.525565028190613,359.979431152344,19.6777267456055,2.1951,13.7850637435913,0.278763711452484,0.20412415266037,8.34881782531738,1.8014749288559,0.0,0.0,0.0831926763057709,0.917309939861298,0.0,3.49413561820984,0.0,2.23000001907349,0.0
InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,-0.134614482522011,62.7700004577637,0.246121361851692,1.41859936714172,11.8500003814697,0.168719753623009,2.16059422492981,0.0909090909090909,2.19773721694946,2.86741495132446,1.0,225.960098266602,0.197721540927887,472.828460693359,25.8241405487061,1.5216,6.66696786880493,0.12494046241045,1.24098742008209,11.6757907867432,3.92032742500305,0.146298781037331,0.464726060628891,0.372330754995346,2.98904967308044,0.0,12.2722549438477,0.186105743050575,2.55999994277954,1.44224953651428
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InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,-0.286281794309616,43.5200004577637,0.175606042146683,0.33905890583992,11.996711730957,0.0310302451252937,0.504258215427399,0.333333333333333,0.359042286872864,0.391287118196487,0.0,233.697387695312,0.239195823669434,467.506134033203,22.9688987731934,1.2418,9.00549793243408,0.0680282711982727,0.81649661064148,8.2209587097168,2.14869022369385,0.0758903026580811,0.353553384542465,0.666455984115601,1.22457730770111,0.0,10.8086843490601,0.0782360136508942,2.33999991416931,0.0
InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,-0.126619562506676,46.3300018310547,0.324135959148407,0.148442402482033,11.9888429641724,0.147259965538979,0.592812418937683,0.4,0.0430331490933895,0.0,1.0,59.3075828552246,0.361595064401627,207.995162963867,9.70365619659424,-0.6616,16.0851898193359,0.258777588605881,0.288675129413605,6.63375473022461,0.500542044639587,0.0,0.0,0.191675037145615,0.0745356008410454,1.0,0.0,0.0,1.46000003814697,0.0
InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,-0.119722232222557,111.059997558594,0.309771597385406,2.22471976280212,11.9989995956421,0.0791675299406052,0.980120241641998,0.15,2.94812321662903,3.5958423614502,0.0,180.724533081055,0.155511260032654,377.784271240234,26.5036907196045,3.4424,0.989319920539856,0.165305271744728,2.9243700504303,12.8143854141235,4.41410636901855,0.0486111119389534,0.230348020792007,0.327840328216553,2.95358514785767,4.0,12.1917543411255,0.0879636183381081,2.00999999046326,0.0
InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,-0.0869998782873154,0.0,0.208799436688423,2.37673115730286,11.9985179901123,0.156951710581779,1.69137108325958,0.15,3.64608716964722,4.33341360092163,0.0,106.383750915527,0.124397866427898,556.985656738281,11.9388628005981,6.4955,9.0042028427124,0.265073329210281,2.37293410301208,13.3603820800781,3.8926100730896,0.0555555559694767,0.262891709804535,0.181655734777451,2.88878059387207,0.0,15.6241292953491,0.095069095492363,2.45000004768372,0.0
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InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,-0.0126595860347152,26.0200004577637,0.399971067905426,0.626712560653687,11.9935121536255,0.0166922993957996,0.100574187934399,0.0,0.5552698969841,0.69042432308197,0.0,83.024543762207,0.490968286991119,351.144866943359,8.50565624237061,2.2306,9.16777324676514,0.201653018593788,0.760079681873322,8.62907695770264,1.47638130187988,0.0240562614053488,0.20412415266037,0.0420913361012936,0.791878700256348,0.0,5.85380077362061,0.0652223899960518,2.00999999046326,0.0
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,-0.0354328788816929,40.4599990844727,0.160527423024178,1.16005635261536,11.8500003814697,0.127307206392288,1.7763592004776,0.19047619047619,1.74711382389069,2.00142669677734,0.0,250.930847167969,0.266177982091904,475.164154052734,21.8641395568848,4.8286,13.334005355835,0.160849094390869,1.18284916877747,11.5337781906128,3.50291633605957,0.0555555559694767,0.262891709804535,0.112795472145081,2.50871586799622,0.0,21.1690063476562,0.0526229776442051,3.22000002861023,0.0
InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,-0.00605560187250376,38.0499992370605,0.142763271927834,0.219416096806526,11.8500003814697,0.0692156851291656,0.620796322822571,0.3,0.255742847919464,0.218446180224419,0.0,106.968223571777,0.303148508071899,351.476593017578,11.7984838485718,0.6924,6.30349349975586,0.15732116997242,0.20412415266037,8.53838157653809,1.40083742141724,0.0320750139653683,0.0721687823534012,0.0290365051478148,0.86118358373642,0.0,4.44554471969604,0.0226804614067078,2.11999988555908,0.0
InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,-0.165794491767883,52.0099983215332,0.253870844841003,1.03717517852783,11.8500003814697,0.0105408858507872,0.110668979585171,0.0,1.38907468318939,1.59772276878357,1.0,151.707794189453,0.241165667772293,391.862274169922,14.8920698165894,1.5341,8.87864398956299,0.164234414696693,1.00306725502014,10.1422071456909,2.7032482624054,0.114389039576054,0.666987478733063,0.212104231119156,1.87449431419373,0.0,9.65257549285889,0.155846387147903,2.23000001907349,0.63245552778244
InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,-0.207490846514702,82.9800033569336,,0.0,15.9933319091797,,,0.0,0.0,0.0,0.0,,,,8.66241359710693,0.428,,,2.0,6.1619930267334,0.0,0.0,0.0,0.269426554441452,0.0,2.0,0.0,0.0,0.910000026226044,0.0
InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,-0.122599929571152,32.6699981689453,0.102643482387066,0.113807119429111,11.9886617660522,0.0387655980885029,0.451201587915421,0.555555555555556,0.0743570029735565,0.0525783412158489,1.0,168.009552001953,0.346268653869629,347.775909423828,18.24289894104,1.2506,15.640082359314,0.255643248558044,0.288675129413605,7.23639535903931,1.10311305522919,0.0,0.0,0.242558270692825,0.509152948856354,1.0,0.0,0.0,1.89999997615814,1.0
InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,-0.387932687997818,176.740005493164,0.174786508083344,1.31039571762085,11.9932918548584,0.118060410022736,2.8166184425354,0.517241379310345,1.58059680461884,1.68951714038849,0.0,530.175476074219,0.103633172810078,627.062622070312,46.4598655700684,2.536,1.53470468521118,0.0652237832546234,2.64185523986816,10.5796794891357,4.06349086761475,0.0,0.0,0.726246118545532,2.74918270111084,1.0,12.0357456207275,0.0,2.55999994277954,0.0
InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,-0.0611044876277447,0.0,0.211383685469627,1.6759979724884,11.9985179901123,0.139778479933739,1.48657929897308,0.157894736842105,2.2754955291748,2.61753058433533,0.0,173.250076293945,0.145009070634842,613.178527832031,12.6120700836182,5.929,7.59022760391235,0.171152427792549,1.35512804985046,12.3823804855347,3.71812534332275,0.0555555559694767,0.262891709804535,0.148104220628738,2.65753102302551,0.0,17.8274536132812,0.095069095492363,2.55999994277954,0.0
InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,-0.0928479954600334,20.2299995422363,0.245154917240143,3.2610764503479,11.9985179901123,0.143044710159302,1.51497852802277,0.142857142857143,4.27517080307007,5.03488159179688,0.0,86.8379287719727,0.277961194515228,481.608062744141,11.9388628005981,5.5995,3.54637670516968,0.225426197052002,2.65470051765442,13.8308811187744,4.25868463516235,0.0555555559694767,0.25,0.276212781667709,2.78280520439148,,12.3619976043701,0.0907718539237976,2.33999991416931,0.0
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,-0.0916610360145569,102.690002441406,0.263679891824722,0.265360414981842,11.9989995956421,0.174427658319473,0.926070034503937,0.444444444444444,0.147634759545326,0.0991049334406853,1.0,47.4065284729004,0.328821033239365,290.715942382812,7.68003511428833,-0.1611,8.87107467651367,0.231578692793846,0.879652798175812,7.2362585067749,0.643270075321198,0.0,0.0,0.157858401536942,0.199653878808022,3.0,0.0,0.0,0.800000011920929,2.37841415405273
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,-0.397071927785873,51.3800010681152,0.367922842502594,0.898287653923035,11.9985513687134,0.118957713246346,1.08157813549042,0.357142857142857,1.35477447509766,1.61784827709198,1.0,138.818222045898,0.222961068153381,409.435241699219,30.232105255127,1.8219,4.52097082138062,0.242115512490273,0.946923434734344,8.28582668304443,2.88193941116333,0.0433229357004166,0.174230858683586,0.477108985185623,2.16484761238098,1.0,0.0,0.0699819251894951,1.46000003814697,0.5
InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,-0.0383247584104538,,0.371186882257462,1.10366296768188,11.8500003814697,0.0365907028317451,0.415616452693939,0.0555555555555556,1.78581929206848,2.25187015533447,0.0,166.871109008789,0.323779463768005,459.930633544922,16.6248989105225,3.3966,7.08531665802002,0.132862970232964,0.969088971614838,10.4951543807983,3.11265015602112,0.136147990822792,0.731359124183655,0.0798927396535873,2.41198134422302,0.0,16.0852966308594,0.220315843820572,2.77999997138977,0.0
InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,-0.517523109912872,,0.299141585826874,0.720089793205261,,0.0806017443537712,0.799616992473602,0.3125,0.86339420080185,0.69110518693924,0.0,105.891220092773,0.162312388420105,270.699127197266,26.275276184082,1.6086,0.200780764222145,0.232512667775154,2.4018611907959,,1.92536985874176,0.0621898733079433,0.322104275226593,0.675445020198822,1.20938873291016,3.0,2.94168281555176,0.0674257501959801,1.01999998092651,0.81649661064148
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,-0.352679580450058,116.419998168945,0.0851913169026375,1.79032766819,11.9966526031494,0.0810400992631912,1.82321226596832,0.166666666666667,2.40507578849792,3.11953163146973,0.0,239.533264160156,0.135113060474396,449.181060791016,25.2497253417969,1.8128,2.46648240089417,0.11162219196558,2.27563285827637,10.5890645980835,4.77017259597778,0.0709505453705788,0.422605067491531,0.726965606212616,3.36330151557922,2.0,17.8811626434326,0.132178902626038,2.77999997138977,0.0
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,-0.349520891904831,63.9700012207031,0.234799459576607,1.62727224826813,11.9985160827637,0.0887331068515778,1.32890629768372,0.428571428571429,1.62129259109497,1.37304413318634,0.0,216.486083984375,0.204955026507378,500.858367919922,35.6897621154785,4.4678,2.83088994026184,0.182491928339005,2.29183745384216,9.65967178344727,3.33365607261658,0.0277777779847383,0.100592233240604,0.528229415416718,2.01282811164856,1.0,7.09485530853271,0.0252291187644005,2.45000004768372,0.0
InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,-0.372045367956161,32.6699981689453,0.293773114681244,0.199156388640404,11.8500003814697,0.0544435009360313,0.655569076538086,0.142857142857143,0.0577350258827209,0.0,1.0,181.40071105957,0.14729805290699,450.3173828125,24.3476905822754,1.669,0.490226298570633,0.0990271121263504,0.288675129413605,11.2368860244751,0.597033798694611,0.0,0.0,0.532035827636719,0.0577350258827209,2.0,4.65844440460205,0.0,1.35000002384186,2.17434787750244
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,0.0,0.29489141702652,0.179152488708496,11.8500003814697,2.14929567476929e-08,1.33424180148722e-07,0.125,0.174792468547821,0.119434997439384,0.0,75.0059356689453,0.20497927069664,358.068542480469,8.74565601348877,2.3296,9.71460723876953,0.130218967795372,0.20412415266037,8.29837989807129,1.03527474403381,0.0320750139653683,0.0721687823534012,0.0,0.589121699333191,0.0,3.96540641784668,0.0185185186564922,2.33999991416931,0.0
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,-0.00135040213353932,34.1399993896484,0.272218555212021,0.0,11.9999990463257,0.11072039604187,0.223235890269279,0.0,0.0,0.0,0.0,21.0059852600098,0.5,206.345825195312,4.53562116622925,0.4161,26.3144702911377,0.333176523447037,0.577350258827209,3.71501851081848,0.0,0.0,0.0,0.087612047791481,0.0,2.0,0.0,0.0,1.24000000953674,0.0
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,-0.326386094093323,132.679992675781,,0.638012588024139,11.9989995956421,,,0.176470588235294,0.831232190132141,0.710414528846741,0.0,,,,13.5580348968506,3.0523,,,1.03745746612549,9.89373207092285,2.43306875228882,0.107108667492867,0.474854648113251,0.50411731004715,1.69454097747803,2.0,6.43187379837036,0.114507332444191,1.46000003814697,0.338061690330505
InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,-0.0077446112409234,38.0499992370605,0.262680679559708,0.0,11.9989995956421,0.104195281863213,0.352221637964249,0.333333333333333,0.0,0.0,0.0,50.0672264099121,0.465259522199631,206.761962890625,7.42565584182739,-0.5304,15.2514657974243,0.241393774747849,0.0,5.50450658798218,0.20412415266037,0.0,0.0,0.0258971359580755,0.0,0.0,0.0,0.0,1.46000003814697,0.0
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,-0.0117154391482472,52.0400009155273,0.369959205389023,0.571411728858948,11.8500003814697,0.00258109043352306,0.015774417668581,0.0,0.458181768655777,0.517970085144043,0.0,74.3505859375,0.363095372915268,316.246185302734,6.75244903564453,1.5044,7.79595613479614,0.149083182215691,0.760079681873322,8.88063430786133,1.3642612695694,0.0240562614053488,0.20412415266037,0.0609119385480881,0.679777145385742,0.0,5.85380077362061,0.0550550147891045,1.78999996185303,0.0
InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,-0.488427400588989,27.6900005340576,0.312944024801254,0.179558381438255,11.9985628128052,0.0733686685562134,0.646281898021698,0.727272727272727,0.250215739011765,0.230193644762039,0.0,83.6575469970703,0.238945618271828,395.804473876953,19.0332775115967,1.9937,2.81042385101318,0.0990718379616737,0.20412415266037,8.30350685119629,1.495081782341,0.0,0.0,0.694509625434875,0.941751778125763,0.0,2.80488777160645,0.0,1.46000003814697,0.0
InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,-0.117422834038734,56.1100006103516,0.179418817162514,0.358292639255524,11.9962921142578,0.0575695969164371,0.501185595989227,0.181818181818182,0.347525507211685,0.360471665859222,0.0,112.068870544434,0.300135612487793,303.441955566406,11.5920696258545,1.8997,9.30825138092041,0.197282612323761,0.901047587394714,8.52332019805908,1.31430613994598,0.0277777779847383,0.142258897423744,0.139927044510841,0.773613035678864,0.0,6.29469060897827,0.0416666679084301,2.00999999046326,0.0
InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,-0.0838342383503914,59.9700012207031,0.184473738074303,0.519709348678589,11.8500003814697,0.00676797889173031,0.115851409733295,0.166666666666667,0.570058226585388,0.545248508453369,0.0,188.549560546875,0.272582799196243,495.451171875,16.787691116333,3.6928,3.60972476005554,0.097555711865425,0.810617208480835,8.78825092315674,2.25419449806213,0.0561312772333622,0.236435204744339,0.239372387528419,1.37216150760651,0.0,9.66111278533936,0.0488124862313271,2.45000004768372,0.0
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,-0.241093024611473,9.22999954223633,0.216245055198669,0.0,11.998706817627,0.145248964428902,0.451064944267273,0.5,0.0,0.0,0.0,56.8595848083496,0.542313277721405,309.703399658203,7.12882804870605,1.3956,14.8730220794678,0.240013495087624,0.0,6.16513395309448,0.462910056114197,0.0,0.0,0.28129854798317,0.262445330619812,0.0,0.0,0.0,1.35000002384186,0.0
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,-0.109142914414406,68.0100021362305,0.212473332881927,0.260300755500793,11.8500003814697,0.0406556501984596,0.292774260044098,0.2,0.250304788351059,0.180872112512589,0.0,88.8285293579102,0.258414387702942,271.577423095703,8.61044883728027,-0.3149,10.0381517410278,0.230724766850471,0.402368932962418,8.39600563049316,1.07360363006592,0.0248451996594667,0.0589255653321743,0.230345711112022,0.586622178554535,1.0,4.29827976226807,0.0124225998297334,1.67999994754791,0.0
InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,-0.140002518892288,12.4700002670288,0.214951232075691,1.40484130382538,11.9932527542114,0.0712701007723808,1.79713726043701,0.266666666666667,1.96607422828674,2.39179992675781,1.0,456.647766113281,0.212925404310226,764.865051269531,35.5990028381348,4.579,2.21937775611877,0.0467898212373257,1.35956633090973,12.8652935028076,4.7902660369873,0.0919278040528297,0.22488921880722,0.246040821075439,3.34842014312744,0.0,29.4478054046631,0.0573041327297688,4.09999990463257,0.0
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,-0.109680347144604,0.0,0.284954994916916,6.56038331985474,11.998706817627,0.284953147172928,1.01574110984802,0.142857142857143,2.47959184646606,0.0,0.0,0.0,0.16666667163372,305.882202148438,2.51999998092651,3.7268,8.5507173538208,0.5,2.5,12.6744661331177,2.89285707473755,0.0,0.0,0.292480915784836,0.0,0.0,0.0,0.0,1.01999998092651,0.0
InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,-0.098772220313549,125.0,0.210209310054779,0.784009456634521,11.9989995956421,0.0740446969866753,0.794987857341766,0.176470588235294,0.959335803985596,0.891325294971466,0.0,115.802047729492,0.20823435485363,431.576751708984,15.9944839477539,2.5271,0.509039640426636,0.104883171617985,1.03745746612549,10.1661405563354,2.77505731582642,0.106834717094898,0.323895931243896,0.174915611743927,1.85767018795013,2.0,9.28654956817627,0.114541046321392,1.67999994754791,0.288675129413605
InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,-0.0140925543382764,104.080001831055,0.15821085870266,0.936467051506042,11.8500003814697,0.0354114882647991,0.500986218452454,0.0588235294117647,0.945904433727264,1.09223628044128,0.0,165.865463256836,0.201304972171783,406.454437255859,12.6648979187012,1.6824,4.2866096496582,0.0829052925109863,1.27614235877991,10.0137023925781,2.50690865516663,0.0481125228106976,0.350732952356339,0.0679397881031036,1.50863575935364,0.0,15.0080585479736,0.0796118155121803,2.33999991416931,0.0
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,-0.09635528922081,0.0,0.381421267986298,0.0,11.9998188018799,0.225775614380836,0.479559868574142,0.0,0.0,0.0,0.0,5.68611478805542,0.36738058924675,232.009658813477,3.22320699691772,2.1425,24.4497299194336,0.710292398929596,0.577350258827209,9.64176177978516,0.0,0.0,0.0,0.129209727048874,0.0,0.0,0.0,0.0,1.24000000953674,0.0
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,-0.0755610838532448,43.3699989318848,0.391173899173737,0.347062289714813,11.9989995956421,0.0310428943485022,0.214717879891396,0.181818181818182,0.409329682588577,0.345112711191177,0.0,80.7423400878906,0.445908278226852,363.753234863281,10.8244485855103,2.1266,5.46055316925049,0.201315388083458,0.636082768440247,7.89644336700439,1.28186655044556,0.0277777779847383,0.107038088142872,0.21725906431675,0.780607521533966,2.0,4.29827976226807,0.0237628296017647,1.78999996185303,0.0
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,-0.089079923927784,35.25,0.378554910421371,0.291233360767365,11.9935121536255,0.0148865655064583,0.0995612218976021,0.111111111111111,0.317625373601913,0.233439296483994,0.0,85.0205001831055,0.413690388202667,303.190093994141,11.0948629379272,1.2774,5.43124055862427,0.148024991154671,0.402368932962418,7.8891978263855,1.13892531394958,0.0277777779847383,0.142258897423744,0.170042678713799,0.666426181793213,0.0,4.29827976226807,0.027377737686038,2.00999999046326,0.0
InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,-0.110353417694569,75.3499984741211,0.199113950133324,0.364555716514587,11.996319770813,0.002224110532552,0.0186824221163988,0.181818181818182,0.320082038640976,0.260942578315735,0.0,75.1845932006836,0.259614020586014,225.505981445312,8.3836555480957,-0.6643,7.29739713668823,0.230241656303406,0.70412415266037,8.10157012939453,1.29851746559143,0.0277777779847383,0.107038088142872,0.209689497947693,0.709029912948608,1.0,7.06555128097534,0.0277777779847383,1.78999996185303,0.0
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,-0.140445277094841,0.0,0.333334237337112,0.0,11.999472618103,0.333323657512665,0.813430368900299,0.0,0.0,0.0,0.0,4.11124324798584,0.25,285.407409667969,1.67999994754791,2.5529,18.6903820037842,1.0,2.0,10.4394407272339,0.0,0.0,0.0,0.175556600093842,0.0,0.0,0.0,0.0,1.12999999523163,0.0
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,-0.181732878088951,18.4599990844727,0.29441037774086,0.0,11.9969358444214,0.167806342244148,0.60212504863739,0.0,0.0,0.0,0.0,50.8120002746582,0.5,204.203659057617,12.5776557922363,0.0332,11.1637153625488,0.093886747956276,0.0,5.4162769317627,0.744016945362091,0.0416666679084301,0.0,0.363465756177902,0.439826399087906,0.0,0.0,0.0,1.67999994754791,0.0
InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,-0.221480742096901,,0.34433388710022,0.95694124698639,11.9966630935669,0.0531916171312332,0.785790920257568,0.0,1.20248794555664,1.29132580757141,0.0,254.398864746094,0.186586499214172,423.337982177734,27.8825531005859,3.5796,6.45623254776001,0.152121692895889,1.60959541797638,10.3780612945557,3.8482723236084,0.020833333954215,0.182469829916954,0.50238025188446,2.60223650932312,2.0,19.1938896179199,0.0410786978900433,2.89000010490417,0.0
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,-0.0188184101134539,52.0400009155273,0.166262373328209,1.29506874084473,11.9985237121582,0.000727261474821717,0.0095461243763566,0.0588235294117647,1.27869057655334,1.53364551067352,0.0,100.131912231445,0.264956295490265,433.977935791016,10.4520702362061,3.8248,5.32206010818481,0.10936301201582,1.27614235877991,10.3384552001953,2.98888921737671,0.0481125228106976,0.350732952356339,0.0893483683466911,1.7744802236557,0.0,15.0080585479736,0.106388509273529,2.33999991416931,0.0
InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,-0.166849657893181,53.7000007629395,0.231761917471886,1.55711317062378,11.994402885437,0.11249877512455,1.08303356170654,0.0,2.4375958442688,3.32194495201111,1.0,156.019256591797,0.225942447781563,378.118011474609,25.1641407012939,1.6035,0.479127943515778,0.143753379583359,1.09929239749908,10.248104095459,4.12279510498047,0.20159113407135,0.713029801845551,0.229020684957504,3.3086109161377,0.0,9.28120708465576,0.365496009588242,2.23000001907349,1.0
InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,0.0,0.0,0.190948888659477,1.53096485137939,11.8500003814697,1.29280650185137e-07,2.29557804232172e-06,0.0,2.2973108291626,3.02507972717285,0.0,161.486267089844,0.0701382607221603,552.595642089844,15.3048982620239,6.2994,1.22860479354858,0.0722237750887871,1.21099770069122,11.0158023834229,4.60851097106934,0.118055552244186,0.671063303947449,0.0,3.50982856750488,0.0,33.9523429870605,0.20096743106842,3.88000011444092,0.0
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,-0.084744393825531,0.0,0.362164467573166,0.0,11.9998188018799,0.240105554461479,0.523782789707184,0.0,0.0,0.0,0.0,6.00764131546021,0.406662255525589,234.43798828125,4.09320688247681,2.2986,26.4916324615479,0.706184029579163,0.577350258827209,10.7978801727295,0.0,0.0,0.0,0.113729648292065,0.0,0.0,0.0,0.0,1.24000000953674,0.0
InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,-0.0878835543990135,74.5999984741211,0.271184533834457,1.15068924427032,11.8999996185303,0.0277391280978918,0.309584677219391,0.0,1.68299055099487,2.10549235343933,0.0,117.799476623535,0.22842188179493,289.432250976562,10.6616563796997,1.8732,5.78962469100952,0.138346612453461,1.35069239139557,10.1118154525757,3.02830338478088,0.0637375190854073,0.462436646223068,0.366812855005264,2.20604062080383,2.0,16.0331611633301,0.116054050624371,2.55999994277954,0.0
InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,-0.140805423259735,65.1800003051758,0.0828764736652374,0.0,11.9966878890991,2.30795809130768e-08,1.35002252932281e-07,0.2,0.0,0.0,0.0,59.3846397399902,0.363286316394806,149.415130615234,5.69282817840576,0.074,12.9428224563599,0.227760478854179,0.0,5.16938781738281,0.169946223497391,0.0,0.0,0.233150854706764,0.0596284791827202,0.0,0.0,0.0,1.24000000953674,0.0
InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,-0.121314816176891,30.3299999237061,0.13348962366581,1.4901270866394,11.9933195114136,0.0626068860292435,1.29235541820526,0.19047619047619,1.38528668880463,1.30079197883606,2.0,273.625152587891,0.235096111893654,577.32470703125,26.9173469543457,3.2348,6.95184850692749,0.147186368703842,1.52578341960907,10.0454006195068,3.34475517272949,0.0555555559694767,0.19245009124279,0.196440890431404,2.01914501190186,0.0,15.6241292953491,0.0526229776442051,3.0,0.0
InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,-0.143512085080147,41.8199996948242,0.0830139592289925,0.300014048814774,11.9962491989136,0.033946804702282,0.497464776039124,0.230769230769231,0.388213247060776,0.347315818071365,0.0,148.131378173828,0.319197446107864,366.512969970703,17.4476909637451,2.6932,8.04498672485352,0.200870364904404,0.81649661064148,8.43958759307861,1.43862783908844,0.0277777779847383,0.117851130664349,0.27417328953743,0.970399975776672,0.0,6.74402570724487,0.0237628296017647,2.23000001907349,0.0
InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,-0.0549320131540298,,0.250173687934875,1.37471485137939,11.8999996185303,0.0871891006827354,0.782086968421936,0.0,2.31747794151306,2.80166482925415,0.0,148.245300292969,0.255763560533524,397.396850585938,17.7181053161621,2.4371,9.26541614532471,0.164105772972107,1.10490465164185,10.7663288116455,3.45891118049622,0.163430035114288,0.691662490367889,0.134582966566086,2.86462330818176,0.0,10.8581981658936,0.286269396543503,2.45000004768372,0.0
InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,-0.126738503575325,46.3300018310547,0.221835747361183,0.117568746209145,11.988787651062,0.109383851289749,0.576922833919525,0.5,0.104964628815651,0.0304290316998959,1.0,80.738639831543,0.338021546602249,260.66943359375,11.8900699615479,-0.2715,13.9776344299316,0.241918325424194,0.288675129413605,6.94813776016235,0.61719936132431,0.0,0.0,0.191603675484657,0.310903519392014,1.0,0.0,0.0,1.57000005245209,0.0
InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,-0.223581165075302,116.099998474121,0.130193561315536,0.427911877632141,11.9944725036621,0.0662303641438484,0.805357217788696,0.176470588235294,0.467215806245804,0.335009455680847,0.0,134.376586914062,0.185972943902016,398.968536376953,13.8336563110352,1.677,1.74248206615448,0.152077406644821,1.1969233751297,8.48798274993896,1.82003450393677,0.0665981099009514,0.385379761457443,0.384612798690796,1.13094091415405,2.0,6.47436809539795,0.0508730337023735,1.46000003814697,0.28571429848671
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,-0.0123502882197499,26.0200004577637,0.353252083063126,0.329329013824463,11.8500003814697,0.00166125281248242,0.00871487241238356,0.0,0.259733587503433,0.316126346588135,,71.1735076904297,0.51353257894516,328.130493164062,6.31924200057983,1.9222,10.7537202835083,0.210716232657433,0.577350258827209,8.33563137054443,1.12198138237,0.0277777779847383,0.16666667163372,0.0410009883344173,0.588768482208252,,5.65685415267944,0.0475345477461815,1.89999997615814,0.0
InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,-0.251453310251236,131.009994506836,,1.59498012065887,11.9989995956421,,,0.227272727272727,2.07565832138062,2.1419529914856,0.0,110.283584594727,0.311814188957214,395.637847900391,21.7952766418457,1.6368,10.887020111084,0.210690677165985,2.55978560447693,12.252366065979,3.54459095001221,0.0486111119389534,0.226860836148262,0.647244513034821,2.42661547660828,3.0,11.0896501541138,0.0764097943902016,1.78999996185303,0.0
InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,-0.109046876430511,74.0500030517578,0.0920040681958199,0.708948850631714,11.9884796142578,0.0284939520061016,0.651717007160187,0.142857142857143,0.785671353340149,0.817220211029053,0.0,227.382965087891,0.221474170684814,481.873260498047,19.3361053466797,3.1476,7.43003797531128,0.139373287558556,1.50754058361053,9.48136520385742,2.57810139656067,0.0518340393900871,0.302046418190002,0.322217762470245,1.63689124584198,1.0,12.8350505828857,0.0709469616413116,2.55999994277954,0.0
InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,-0.0412385948002338,44.6199989318848,0.167851358652115,0.183492839336395,11.8500003814697,0.0503252185881138,0.471386760473251,0.181818181818182,0.170000374317169,0.166346549987793,0.0,96.653663635254,0.357497870922089,342.546356201172,11.5920696258545,1.9899,10.2931261062622,0.225571036338806,0.61237245798111,8.34313201904297,1.12059366703033,0.0320750139653683,0.0721687823534012,0.113381020724773,0.658139884471893,0.0,3.58146524429321,0.0160375069826841,2.00999999046326,0.0
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,-0.0503204874694347,0.0,0.152533188462257,0.0,11.9985990524292,0.085891030728817,0.413771331310272,0.4,0.0,0.0,0.0,82.4833984375,0.359306991100311,386.349609375,7.39924192428589,2.0202,26.5011253356934,0.142974570393562,0.0,7.25531339645386,0.701189160346985,0.0,0.0,0.0981695801019669,0.377964466810226,0.0,0.0,0.0,1.67999994754791,0.0
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.000768145197071135,34.1399993896484,0.36304759979248,0.189957499504089,11.8500003814697,1.00120615798005e-07,5.27523695836862e-07,0.111111111111111,0.16965363919735,0.12663833796978,,53.4052963256836,0.254671931266785,329.852386474609,6.72203493118286,2.118,11.4158554077148,0.254047274589539,0.5,7.38454151153564,0.967012107372284,0.0320750139653683,0.0589255653321743,0.0571355521678925,0.549710214138031,,3.04182171821594,0.0143443830311298,1.78999996185303,0.0
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,-0.0175785459578037,20.2299995422363,0.427782446146011,0.854016959667206,11.9985628128052,4.75840367109015e-10,2.54761856055552e-09,0.0,1.26715743541718,1.17672204971313,,39.5337448120117,0.46854367852211,306.240386962891,4.53962087631226,3.3524,14.197582244873,0.286295801401138,0.952529728412628,9.41702556610107,1.77611458301544,0.020833333954215,0.222222223877907,0.150273352861404,1.35156226158142,,5.11154460906982,0.0801852867007256,1.67999994754791,0.0
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,-0.0448405742645264,0.0,0.431947857141495,1.4578629732132,11.998706817627,1.33258529211311e-10,4.13544309907365e-10,0.0,0.0,0.0,0.0,2.97778916358948,0.25,261.145935058594,1.67999994754791,3.0682,16.1352195739746,0.5,0.666666686534882,9.79723739624023,1.28571426868439,0.0,0.0,0.134521722793579,0.0,0.0,0.0,0.0,1.24000000953674,0.0
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,-0.0160443913191557,20.2299995422363,0.379658401012421,0.0,11.9964618682861,0.224285319447517,0.817402720451355,0.0,0.0,0.0,0.0,76.4480514526367,0.780284762382507,252.501098632812,10.9320697784424,0.7772,32.8435592651367,0.421008199453354,2.0,6.86031246185303,0.0,0.0,0.0,0.0706992447376251,0.0,0.0,0.0,0.0,1.78999996185303,0.0
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,-0.172083809971809,46.5299987792969,0.130657151341438,2.33361291885376,11.9885129928589,0.0734295248985291,0.982467472553253,0.210526315789474,2.13516902923584,2.20566248893738,0.0,230.032760620117,0.224032878875732,517.322570800781,19.0188980102539,2.2551,2.21393013000488,0.198114201426506,2.87827062606812,10.2970247268677,3.6277871131897,0.363080412149429,0.611966192722321,0.428459763526917,1.9515814781189,1.0,8.66465663909912,0.332137167453766,2.33999991416931,0.0
InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,-0.147235631942749,26.2999992370605,0.32588917016983,0.0833333358168602,11.9970207214355,0.137928113341331,0.35488623380661,0.0,0.0,0.0,0.0,52.8990745544434,0.542436063289642,142.621109008789,7.24682807922363,-0.0667,18.2903900146484,0.454169511795044,0.288675129413605,5.23300647735596,0.569235920906067,0.0,0.0,0.279180258512497,0.0833333358168602,1.0,1.41421353816986,0.0,1.57000005245209,0.0
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,-0.117957346141338,59.939998626709,0.342257887125015,0.0754441767930984,11.9989995956421,0.0662945806980133,0.244676783680916,0.0,0.0662912577390671,0.0,0.0,68.7165603637695,0.288775503635406,230.564193725586,7.21924209594727,-0.7827,16.4234256744385,0.196890890598297,0.288675129413605,6.59975957870483,0.566941738128662,0.0220970865339041,0.0,0.143685355782509,0.309359222650528,0.0,0.5,0.0,1.24000000953674,0.0
InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,-0.176664143800735,45.6100006103516,0.191312089562416,1.73027491569519,11.9985313415527,0.119325868785381,1.40676820278168,0.428571428571429,2.7196581363678,2.08707451820374,1.0,142.232788085938,0.259790331125259,452.886871337891,24.6425189971924,4.2774,5.40092992782593,0.25451523065567,1.30215513706207,10.958890914917,3.46485090255737,0.0,0.0,0.270436882972717,2.50234699249268,1.0,2.78708958625793,0.0,2.00999999046326,0.0
InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,-0.270260214805603,99.0199966430664,0.293475389480591,1.56612730026245,11.8900003433228,0.112366490066051,1.69887173175812,0.181818181818182,2.05324554443359,2.3294997215271,0.0,196.181823730469,0.171673163771629,460.402862548828,25.9757251739502,1.7543,8.74163341522217,0.139542371034622,1.69999074935913,11.4962892532349,4.48858690261841,0.0535190440714359,0.348461717367172,0.461895674467087,3.10524916648865,1.0,10.0409135818481,0.141539007425308,2.23000001907349,0.0
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,-0.188120171427727,,0.28789409995079,1.46302545070648,11.9883184432983,0.17193266749382,2.24575328826904,0.285714285714286,1.75660884380341,1.83521401882172,1.0,221.020706176758,0.254213362932205,518.588134765625,29.2665538787842,1.5062,0.781888484954834,0.0930694490671158,1.3896895647049,11.7221927642822,3.40756368637085,0.0569202154874802,0.102062076330185,0.346744775772095,2.13865041732788,0.0,8.09352588653564,0.0284601077437401,3.0,0.16666667163372
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,-0.0649667978286743,,0.283424496650696,0.254376620054245,11.9985628128052,0.0442129448056221,0.229678511619568,0.125,0.237054884433746,0.149319648742676,0.0,63.9330101013184,0.489779651165009,297.9599609375,8.29924201965332,1.8204,13.4587135314941,0.155686259269714,0.20412415266037,8.31212997436523,1.18570220470428,0.0248451996594667,0.0721687823534012,0.128436282277107,0.635264992713928,0.0,3.49413561820984,0.0175682101398706,1.89999997615814,0.0
InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,-0.209602192044258,131.570007324219,0.16755622625351,0.62237012386322,11.9989995956421,0.0623398050665855,0.761327505111694,0.285714285714286,0.679357886314392,0.499705821275711,0.0,133.334854125977,0.243494555354118,409.121551513672,16.0148620605469,1.9203,5.67237854003906,0.160020217299461,0.992799282073975,10.1447868347168,2.06448912620544,0.0748838111758232,0.232307806611061,0.306486457586288,1.3185099363327,2.0,2.22550916671753,0.0663094148039818,1.24000000953674,0.721124768257141
InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,-0.0105817737057805,52.0400009155273,0.311913669109344,0.859530866146088,11.9985628128052,0.00209996174089611,0.0136364111676812,0.0,1.07965326309204,1.00505304336548,0.0,62.6484031677246,0.33808359503746,323.700836181641,6.07924222946167,2.1578,6.98012638092041,0.138910114765167,0.952529728412628,9.51022052764893,1.726802110672,0.020833333954215,0.222222223877907,0.0922358259558678,1.10784435272217,0.0,5.11154460906982,0.0713018178939819,1.67999994754791,0.0
InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,-0.192517504096031,52.3199996948242,0.120802402496338,0.562836349010468,11.8500003814697,0.0338082201778889,0.632700800895691,0.25,0.646886765956879,0.592703223228455,0.0,257.713165283203,0.202907934784889,556.411743164062,18.6121044158936,3.139,1.48509705066681,0.194654867053032,0.811611413955688,9.11202049255371,2.60123014450073,0.0598527938127518,0.203614637255669,0.295175641775131,1.63279724121094,1.0,12.5101585388184,0.0484449155628681,2.89000010490417,0.0
InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,-0.00506223505362868,34.1399993896484,0.399849474430084,1.08164691925049,11.8500003814697,0.0437378883361816,0.373628795146942,0.0588235294117647,1.71307837963104,2.01303863525391,0.0,132.440124511719,0.1916214376688,459.908813476562,13.2812767028809,3.3698,8.81331539154053,0.196880087256432,1.04994332790375,10.2320804595947,3.05057907104492,0.148308381438255,0.563661098480225,0.0636431500315666,2.39064002037048,2.0,15.7143325805664,0.219811335206032,2.45000004768372,0.0
InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,-0.558658480644226,,0.194896817207336,4.84628915786743,11.9985847473145,0.0977352485060692,1.31355679035187,0.375,4.73431158065796,2.88943338394165,1.0,188.767837524414,0.206955119967461,426.647857666016,30.8576908111572,2.172,3.02943730354309,0.162674844264984,1.53326976299286,11.3674831390381,8.24663734436035,0.120451420545578,0.300349175930023,0.716129004955292,4.28214693069458,1.0,0.81649661064148,0.159559890627861,1.01999998092651,1.0
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,-0.0137823885306716,77.3399963378906,0.118714570999146,0.897750914096832,11.8500003814697,0.0533501319587231,0.768560945987701,0.125,1.01845073699951,1.23275125026703,0.0,152.863006591797,0.286995559930801,445.544952392578,14.078483581543,3.0022,6.12821960449219,0.117761731147766,0.98559856414795,10.9992933273315,3.01163721084595,0.0555555559694767,0.284517794847488,0.0403576269745827,2.02431726455688,0.0,12.3619976043701,0.100116394460201,2.45000004768372,0.0
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,-0.579319775104523,54.5699996948242,0.224922880530357,0.290619105100632,11.8900003433228,0.0666649714112282,1.03647553920746,0.75,0.3820461332798,0.367020457983017,0.0,259.608062744141,0.186916083097458,500.948913574219,43.7025871276855,4.5446,1.39999055862427,0.299379050731659,0.926776707172394,6.56926965713501,2.61653876304626,0.0,0.0,0.550389409065247,1.3947879076004,1.0,0.0,0.0,2.23000001907349,0.0
InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,-0.141916289925575,44.4799995422363,0.296808570623398,0.441986858844757,11.9967565536499,0.0332355499267578,0.225004643201828,0.0,0.569400668144226,0.627074122428894,0.0,90.3958358764648,0.354353904724121,277.593078613281,11.6196556091309,1.5382,7.12466716766357,0.340491086244583,0.622008442878723,8.57438373565674,1.79486393928528,0.0532932952046394,0.282117545604706,0.244870468974113,1.22033607959747,1.0,8.44211196899414,0.0708615332841873,2.23000001907349,0.0
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,-0.13157656788826,77.7600021362305,0.224239602684975,0.391465961933136,11.8500003814697,1.33833850668452e-08,1.31310315509836e-07,0.153846153846154,0.371276557445526,0.387579053640366,0.0,85.685905456543,0.241906017065048,172.445190429688,9.70365619659424,-0.1391,8.86641216278076,0.191587507724762,1.08377695083618,8.88825702667236,1.4178307056427,0.0240562614053488,0.184195280075073,0.318831235170364,0.811644434928894,1.0,9.3907413482666,0.0354054644703865,2.00999999046326,0.0
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,-0.111370421946049,63.189998626709,0.284557074308395,0.212132036685944,11.9985771179199,0.0656703412532806,0.276456505060196,0.0,0.224999994039536,0.0,0.0,52.0942993164062,0.413182497024536,250.952117919922,10.8192415237427,-0.3602,11.2200288772583,0.206047922372818,0.288675129413605,8.60701370239258,0.956023514270782,0.0750000029802322,0.0,0.155081227421761,0.597213566303253,0.0,1.0,0.0,1.46000003814697,0.0
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,-0.232659354805946,66.2399978637695,0.442332118749619,0.110381416976452,11.9886379241943,1.51198431552757e-09,7.12661574198137e-09,0.0,0.108120687305927,0.0786290466785431,0.0,51.9996147155762,0.32166463136673,120.973403930664,7.01282787322998,-0.1122,11.4508047103882,0.249284565448761,0.577350258827209,6.41464805603027,0.628162145614624,0.0166666675359011,0.16666667163372,0.276294201612473,0.33919283747673,0.0,2.14913988113403,0.01490711979568,1.46000003814697,0.0
InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,-0.00826219841837883,26.0200004577637,0.44226399064064,0.849679350852966,11.8500003814697,0.0264301598072052,0.212384715676308,0.0,1.12373566627502,1.08678770065308,0.0,110.302085876465,0.469850182533264,354.082153320312,13.5516910552979,2.194,12.4267301559448,0.193095520138741,0.952529728412628,8.74811363220215,1.73803389072418,0.020833333954215,0.222222223877907,0.0178787317126989,1.19118571281433,0.0,5.11154460906982,0.0745281279087067,2.33999991416931,0.0
InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,-0.174412310123444,44.4799995422363,0.219351261854172,0.752023577690125,11.8500003814697,0.00470120878890157,0.0934128239750862,0.2,0.850901424884796,0.858596801757812,0.0,278.022766113281,0.248343825340271,566.49365234375,21.756519317627,3.4564,5.8348536491394,0.0884008780121803,1.03025674819946,9.92890167236328,2.82867765426636,0.0518340393900871,0.286596477031708,0.316135227680206,1.76278209686279,0.0,15.9827899932861,0.0656057596206665,2.89000010490417,0.0
InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,-0.0760945007205009,60.1599998474121,0.21950888633728,1.38155233860016,11.9933423995972,0.015836488455534,0.202427715063095,0.0,1.8607474565506,2.42774963378906,0.0,123.693458557129,0.236165687441826,370.088806152344,13.2812767028809,2.3526,3.99950098991394,0.153319329023361,1.33241188526154,10.663480758667,3.35151839256287,0.0642361119389534,0.445511013269424,0.26698899269104,2.3164176940918,2.0,15.9953508377075,0.129106134176254,2.77999997138977,0.0
InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,-0.128912687301636,37.2999992370605,0.329343497753143,0.9801744222641,11.998706817627,0.160953879356384,0.507357537746429,0.166666666666667,0.311786562204361,0.0,0.0,11.8532304763794,0.361522018909454,175.761642456055,3.31120705604553,0.1065,12.0666036605835,0.390266239643097,1.65470051765442,10.1373453140259,0.727501928806305,0.0,0.0,0.377061873674393,0.0,1.0,0.0,0.0,1.12999999523163,0.0
InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,-0.0209264773875475,75.8899993896484,0.435059100389481,1.07362878322601,11.8500003814697,0.0765166059136391,1.24064183235168,0.0833333333333333,1.43117260932922,1.76343166828156,0.0,302.106506347656,0.198703557252884,574.37841796875,17.264518737793,3.7987,7.59628868103027,0.122992366552353,1.47713649272919,12.5848503112793,3.57229280471802,0.0833333358168602,0.394337564706802,0.0644989758729935,2.43646693229675,0.0,27.5189113616943,0.087630569934845,3.22000002861023,0.0
InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,-0.0558813326060772,37.2999992370605,0.2559514939785,4.51252222061157,11.8900003433228,0.189026072621346,2.10399270057678,0.0,7.44281673431396,9.95773696899414,0.0,217.762710571289,0.274389863014221,455.358428955078,29.3813819885254,3.6366,5.93887710571289,0.154402643442154,2.3372950553894,12.049786567688,7.59232664108276,0.367199093103409,1.06862235069275,0.214740142226219,6.30407047271729,1.0,21.3989067077637,0.756417214870453,3.44000005722046,0.0
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,-0.212200790643692,294.459991455078,0.0753240883350372,3.23224592208862,11.8500003814697,0.0127919362857938,1.00388944149017,0.157894736842105,4.06293201446533,4.86144018173218,0.0,707.069458007812,0.0701452046632767,1032.44665527344,44.7465896606445,8.5472,1.49574542045593,0.0689190328121185,5.53934621810913,12.9514112472534,8.55436515808105,0.147771224379539,0.787201344966888,0.799734055995941,5.8026647567749,5.0,39.8838005065918,0.211281001567841,3.22000002861023,0.0
InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,-0.00787768792361021,38.0499992370605,0.274969965219498,0.0,11.9989995956421,0.13913905620575,0.56994640827179,0.5,0.0,0.0,0.0,84.6709289550781,0.425365328788757,295.481475830078,9.61207008361816,-0.1403,12.1396741867065,0.2207190990448,0.0,6.13325881958008,0.394337564706802,0.0,0.0,0.0258238483220339,0.144337564706802,0.0,0.0,0.0,1.57000005245209,0.0
InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,-0.274603754281998,,0.10984942317009,1.46677803993225,11.9883060455322,0.0623300299048424,1.7552809715271,0.2,1.64263105392456,1.66931140422821,0.0,296.078216552734,0.135082826018333,462.120513916016,26.3368988037109,1.5463,4.02396774291992,0.121322743594646,2.51230525970459,11.6217594146729,4.34638118743896,0.0766792371869087,0.32819864153862,0.638088941574097,2.77875185012817,4.0,16.0254917144775,0.0830052196979523,2.33999991416931,0.0
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,-0.269063860177994,38.689998626709,0.165484383702278,0.603998422622681,11.8500003814697,0.088553436100483,0.8536576628685,0.142857142857143,0.697288453578949,0.635595858097076,0.0,125.12467956543,0.297167658805847,336.140319824219,14.7640695571899,1.6347,7.75210523605347,0.163438007235527,0.735702276229858,9.04888343811035,1.96140730381012,0.0580769516527653,0.301472395658493,0.38530245423317,1.23318195343018,0.0,9.72190475463867,0.061677772551775,2.23000001907349,0.0
InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,-0.359446406364441,18.4599990844727,0.129985839128494,0.368390560150146,11.9985313415527,0.127073779702187,1.34512519836426,0.428571428571429,0.393802672624588,0.464634537696838,0.0,144.476058959961,0.280671060085297,465.743560791016,17.7904834747314,3.1124,5.49132394790649,0.116886273026466,0.40824830532074,8.55247211456299,2.02333879470825,0.0277777779847383,0.117851130664349,0.456876963376999,1.1988707780838,0.0,7.88308000564575,0.039283711463213,2.11999988555908,0.0
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,-0.0164020527154207,0.0,0.426797032356262,0.327326834201813,11.9985990524292,0.0698160007596016,0.261889040470123,0.0,0.0,0.0,0.0,84.9140014648438,0.491586685180664,353.682800292969,8.07244873046875,2.1489,34.2148933410645,0.290856301784515,0.40824830532074,7.406005859375,0.654653668403625,0.0,0.0,0.0280767232179642,0.0,0.0,1.0,0.0,1.78999996185303,0.0
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,-0.0165898129343987,0.0,0.30264338850975,0.0,11.9989070892334,0.153470501303673,0.400551557540894,0.333333333333333,0.0,0.0,0.0,48.2157020568848,0.5,314.330444335938,6.95282793045044,1.7762,40.1812171936035,0.168603703379631,0.0,8.54524803161621,1.92857146263123,0.0,0.0,0.0663592517375946,0.0,0.0,0.0,0.0,1.46000003814697,0.0
InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,-0.00787866022437811,38.0499992370605,0.131029859185219,0.0,11.9989995956421,0.0657169669866562,0.498858362436295,0.666666666666667,0.0,0.0,0.0,102.089942932129,0.364396899938583,300.200927734375,13.9848976135254,0.6399,13.8554954528809,0.189083307981491,0.0,6.8876428604126,0.924667656421661,0.0,0.0,0.0258236769586802,0.477062076330185,0.0,0.0,0.0,1.78999996185303,0.0
InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,0.00171384727582335,102.419998168945,0.356155902147293,2.22545623779297,11.8900003433228,0.0869758874177933,0.94075071811676,0.19047619047619,3.36472344398499,4.67701101303101,0.0,172.879776000977,0.125847011804581,562.582824707031,20.1661052703857,4.8951,4.91005277633667,0.136591956019402,3.18048405647278,11.2567577362061,3.19214963912964,0.015625,0.156742617487907,0.168144136667252,2.43341207504272,6.0,0.0,0.0600256361067295,1.78999996185303,0.0
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,0.499997198581696,0.0,11.8500003814697,6.43662290134017e-10,2.61154387004581e-09,0.0,0.0,0.0,,50.4386558532715,0.16666667163372,281.622711181641,6.559241771698,1.6866,2.88803458213806,0.16666667163372,0.0,6.39342927932739,0.666666686534882,0.0370370373129845,0.0,0.0,0.38490018248558,,0.0,0.0,2.11999988555908,0.0
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,3.46944695195361e-18,0.0,0.408920705318451,4.48108768463135,11.9985628128052,0.150421008467674,0.793833434581757,0.0,6.42127370834351,9.34938430786133,0.0,27.4161434173584,0.16666667163372,377.83935546875,9.07924175262451,3.6444,8.81879997253418,0.108260042965412,1.15470051765442,11.6940746307373,5.8567099571228,0.0370370373129845,0.222222223877907,0.298728197813034,3.38137316703796,0.0,0.0,0.251976311206818,1.46000003814697,0.0
InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,-0.00993948988616467,52.0400009155273,0.324746519327164,0.526780605316162,11.9935121536255,0.014116195961833,0.097299039363861,0.0,0.428561210632324,0.475100815296173,0.0,82.6826782226562,0.377007991075516,294.887359619141,9.61207008361816,1.1594,8.09467124938965,0.154730126261711,0.760079681873322,8.23973178863525,1.30329406261444,0.0240562614053488,0.20412415266037,0.0318416431546211,0.658956468105316,0.0,5.85380077362061,0.0518340393900871,2.00999999046326,0.0
InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,-0.231090471148491,54.7400016784668,0.16626650094986,1.37870669364929,11.8500003814697,0.035956833511591,0.98874568939209,0.434782608695652,1.54764199256897,1.69841468334198,0.0,395.041076660156,0.212721720337868,629.874816894531,38.8197975158691,5.3212,5.40380144119263,0.107027642428875,1.00886201858521,11.5755014419556,5.09444665908813,0.0580769516527653,0.310301214456558,0.386446088552475,3.43199157714844,1.0,11.2608127593994,0.0647992268204689,3.0,0.0
InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,-0.00508630322292447,26.0200004577637,0.191417798399925,0.53222930431366,11.8500003814697,0.0987346023321152,0.924229383468628,0.0714285714285714,0.707068979740143,0.750154256820679,0.0,116.801773071289,0.363657981157303,391.156219482422,11.3652772903442,2.9358,7.11184597015381,0.149490654468536,0.538451671600342,9.94457149505615,2.04558372497559,0.0598527938127518,0.190371423959732,0.0153520172461867,1.3776113986969,0.0,11.3998241424561,0.0459639020264149,2.67000007629395,0.0
InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,-0.47065606713295,191.130004882812,0.343585878610611,3.1832914352417,11.8500003814697,0.233899384737015,4.12082958221436,0.1,3.98633313179016,4.72932100296021,1.0,345.655426025391,0.0887326970696449,496.519897460938,42.9474182128906,-0.436299999999997,2.55480337142944,0.052032433450222,2.69691157341003,11.9616804122925,7.32613372802734,0.230946183204651,0.494111806154251,1.16181898117065,4.81914091110229,1.0,25.1398105621338,0.307199597358704,2.55999994277954,0.907166600227356
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,-0.179683208465576,,,0.765248000621796,11.9989995956421,,,0.133333333333333,1.03887152671814,0.891359627246857,0.0,,,,13.7644491195679,2.2471,,,1.12200844287872,9.9207592010498,2.74217414855957,0.159856364130974,0.435857951641083,0.354995012283325,1.9956511259079,2.0,5.69378614425659,0.137766435742378,1.46000003814697,0.200000002980232
InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,-0.124755285680294,118.220001220703,0.371123760938644,7.30545854568481,11.8900003433228,0.156224504113197,2.41291880607605,0.138888888888889,11.6532392501831,16.2653503417969,0.0,368.373474121094,0.13845020532608,483.364593505859,49.0591087341309,2.73910000000001,3.27655363082886,0.0744908526539803,5.11469078063965,13.0476455688477,10.4827661514282,0.341478914022446,1.14778995513916,0.507839798927307,8.28645133972168,1.0,22.0230903625488,0.815297961235046,3.76999998092651,0.0
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,-0.245654344558716,35.5299987792969,0.124273076653481,1.43263149261475,11.8500003814697,0.0818069949746132,1.49089336395264,0.227272727272727,1.59116077423096,1.47534155845642,0.0,254.128189086914,0.223976761102676,580.36083984375,23.7945194244385,4.3374,1.21831333637238,0.199655324220657,2.08073353767395,9.79938983917236,3.33383083343506,0.0555555559694767,0.23848395049572,0.454747587442398,2.06583952903748,1.0,14.4015293121338,0.0706150457262993,2.89000010490417,0.0
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,0.0,0.302296012639999,0.0,11.789999961853,0.0152200730517507,0.0535461343824863,0.333333333333333,0.0,0.0,0.0,54.4796829223633,0.293559193611145,305.127868652344,6.559241771698,1.3584,13.8572931289673,0.181896656751633,0.0,5.9972972869873,0.16666667163372,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.89999997615814,0.0
InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,-0.0666496306657791,68.2799987792969,0.225655764341354,1.39562058448792,11.8500003814697,0.0284188743680716,0.362896949052811,0.0454545454545455,2.01969695091248,2.57593584060669,0.0,116.174057006836,0.236823976039886,415.322570800781,13.0108633041382,3.2018,9.32086849212646,0.161840945482254,1.58440625667572,10.7168750762939,3.45024061203003,0.0642361119389534,0.422030478715897,0.309093177318573,2.50855207443237,4.0,15.9953508377075,0.12639494240284,2.55999994277954,0.0
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0,0.0,0.340382635593414,0.38490018248558,11.8500003814697,2.32200081384804e-09,1.58825770313342e-08,0.0,0.5,0.513200223445892,0.0,74.4529190063477,0.123182572424412,365.503143310547,8.74565601348877,2.8398,1.62704885005951,0.125589475035667,0.333333343267441,8.88276863098145,1.65868926048279,0.0555555559694767,0.235702261328697,0.0,1.13290584087372,0.0,8.59655952453613,0.0641500279307365,2.55999994277954,0.0
InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,-0.104785472154617,118.220001220703,0.356869041919708,5.80818510055542,11.9884157180786,0.147880345582962,1.93197154998779,0.0344827586206897,8.88332939147949,12.9763450622559,0.0,258.553253173828,0.148823067545891,376.603210449219,31.5677967071533,-0.0698999999999971,4.81472253799438,0.0803022682666779,3.89808940887451,13.2456035614014,7.8988299369812,0.980714797973633,2.99700427055359,0.544784069061279,6.18051719665527,1.0,11.5696105957031,1.66323065757751,3.0,0.0
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,-0.0235660187900066,29.2600002288818,0.243318691849709,0.182574182748795,11.8900003433228,0.098058208823204,0.914187014102936,0.666666666666667,0.193649172782898,0.220386534929276,1.0,146.077743530273,0.322016716003418,381.461273193359,21.8641395568848,1.7623,4.20148992538452,0.164783552289009,0.288675129413605,8.05663394927979,1.5977611541748,0.0,0.0,0.053813599050045,0.834212124347687,0.0,0.0,0.0,2.11999988555908,0.0
InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,-0.13063557446003,46.3300018310547,0.439246088266373,0.0608580633997917,11.9889097213745,0.0780635923147202,0.25951936841011,0.25,0.0,0.0,1.0,59.1413612365723,0.384911775588989,178.542663574219,7.51724195480347,-1.0517,17.4403038024902,0.275110989809036,0.40824830532074,6.00500297546387,0.166267320513725,0.0,0.0,0.195165738463402,0.0,1.0,0.0,0.0,1.35000002384186,0.0
InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,-0.0563267841935158,,0.126379355788231,0.627356469631195,11.994402885437,0.0473911799490452,0.681352257728577,0.117647058823529,0.695948123931885,0.71141517162323,0.0,190.583984375,0.212946712970734,485.051177978516,17.7181053161621,2.4918,3.67527389526367,0.127654105424881,0.89516818523407,9.29199504852295,2.52325201034546,0.0737416818737984,0.256364077329636,0.208152368664742,1.60636961460114,0.0,7.89757919311523,0.0778678804636002,2.11999988555908,0.0
InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,-0.116025291383266,32.5900001525879,0.184968769550323,1.11561226844788,11.9985237121582,0.0860374122858047,1.03488314151764,0.125,1.39513182640076,1.32307195663452,0.0,149.405838012695,0.296468198299408,518.606323242188,14.1852769851685,3.7098,7.87739181518555,0.188881888985634,2.18682599067688,10.1191663742065,2.29582524299622,0.0240562614053488,0.175366476178169,0.209290400147438,1.57055389881134,0.0,7.49349641799927,0.0665826052427292,2.33999991416931,0.0
InChI%3D1S%2FC10H12N2O4%2Fc1-3-16-10-5-4-8%2811-7%282%2913%296-9%2810%2912%2814%2915%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C13%29,-0.128971055150032,75.9599990844727,0.133582964539528,0.492379188537598,11.9989995956421,0.0352100506424904,0.518016219139099,0.25,0.641410350799561,0.648192048072815,0.0,156.493453979492,0.272296249866486,424.301910400391,17.6104831695557,3.1246,6.87065315246582,0.17135551571846,1.24845516681671,8.71534633636475,1.72996127605438,0.0240562614053488,0.135508760809898,0.342639356851578,1.18237721920013,2.0,7.18844223022461,0.0313375033438206,1.89999997615814,0.25
InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,-0.168569728732109,40.5400009155273,0.141947776079178,0.743748545646667,11.9985179901123,0.0506792441010475,0.877952635288239,0.473684210526316,1.05117642879486,1.15451741218567,1.0,210.855697631836,0.216754674911499,461.967834472656,24.5489330291748,2.0432,10.7162017822266,0.169248566031456,0.945705771446228,10.3081569671631,3.20450973510742,0.0277777779847383,0.107038088142872,0.373131155967712,2.29928851127625,1.0,10.6466913223267,0.0320644564926624,2.45000004768372,0.0
InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,-0.0244551729410887,0.0,0.316237479448318,0.269713371992111,11.9985513687134,0.0396866612136364,0.217357337474823,0.125,0.272154480218887,0.179808929562569,0.0,59.5067100524902,0.339970588684082,331.067901611328,8.07244873046875,2.4254,23.4344215393066,0.149595350027084,0.20412415266037,8.47887992858887,1.3057347536087,0.0320750139653683,0.0721687823534012,0.0492447726428509,0.745271801948547,0.0,3.96540641784668,0.0226804614067078,2.11999988555908,0.0
InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,-0.167562410235405,52.0099983215332,0.319551676511765,1.256875872612,11.994384765625,0.018696304410696,0.204558968544006,0.0,1.87188005447388,2.27084279060364,1.0,130.333145141602,0.23630228638649,359.684844970703,17.078483581543,1.8425,9.03366088867188,0.160922482609749,1.21379792690277,10.481333732605,2.98564219474792,0.109435893595219,0.696713507175446,0.212462276220322,2.21493148803711,0.0,8.6147813796997,0.176788255572319,2.33999991416931,0.63245552778244
InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,-0.67102986574173,,0.41575488448143,5.65123605728149,11.9882774353027,0.146610379219055,4.2116265296936,0.0793650793650794,7.33929777145386,9.17217445373535,2.0,914.497802734375,0.0708436220884323,820.95263671875,78.5640029907227,3.79210000000001,0.809035956859589,0.0467664711177349,5.35378885269165,12.0744886398315,11.8547830581665,0.15311436355114,1.0168741941452,1.57845425605774,7.91240072250366,3.0,31.4953594207764,0.288151621818542,4.42999982833862,1.12468266487122
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,-0.10978115350008,37.2999992370605,0.324943244457245,0.437030732631683,11.998706817627,0.178690820932388,0.505135118961334,0.2,0.0,0.0,0.0,19.9181575775146,0.382776528596878,152.189483642578,3.98441410064697,-0.46,14.1604518890381,0.354477733373642,0.666666686534882,8.18281364440918,0.560031235218048,0.0,0.0,0.332954734563828,0.0,1.0,0.0,0.0,1.24000000953674,0.0
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,-0.0219810679554939,52.0400009155273,0.153039410710335,1.29484522342682,11.9985208511353,0.0954913347959518,1.25505232810974,0.111111111111111,1.36088800430298,1.53873026371002,0.0,154.722869873047,0.249430686235428,481.651519775391,12.6384840011597,3.7486,9.19027137756348,0.102954588830471,1.35105729103088,9.86156463623047,3.19262623786926,0.0481125228106976,0.368390560150146,0.0922558382153511,2.00318169593811,0.0,15.8385400772095,0.116352938115597,2.45000004768372,0.0
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,-0.0337235257029533,29.2600002288818,0.419718116521835,0.0,11.9989995956421,0.0832642987370491,0.276316583156586,0.0,0.0,0.0,1.0,53.5163841247559,0.515679061412811,210.272323608398,8.74565601348877,-0.5783,17.7243995666504,0.263350993394852,0.577350258827209,5.86555194854736,0.0,0.0,0.0,0.0596734099090099,0.0,0.0,0.0,0.0,1.46000003814697,0.0
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,-0.00691558886319399,24.0599994659424,0.175219491124153,0.0,11.8900003433228,0.0662746578454971,0.742870688438416,0.777777777777778,0.0,0.0,0.0,162.339904785156,0.308597147464752,404.115570068359,21.8641395568848,1.6808,0.981605052947998,0.168968960642815,0.0,7.03813600540161,1.43566012382507,0.0,0.0,0.0592663437128067,0.70710676908493,0.0,0.0,0.0,2.11999988555908,0.0
InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,-0.00502963876351714,26.0200004577637,0.160456046462059,0.496011286973953,11.8500003814697,0.0309747438877821,0.339962989091873,0.0714285714285714,0.580187559127808,0.61141961812973,0.0,123.794982910156,0.366758733987808,425.05908203125,11.3652772903442,2.9358,7.75579023361206,0.150490432977676,0.622008442878723,9.53583335876465,2.01780605316162,0.0598527938127518,0.190371423959732,0.0153829231858253,1.30617260932922,0.0,11.7084808349609,0.0459639020264149,2.67000007629395,0.0
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,-0.0496864542365074,0.0,0.258656531572342,0.595170080661774,11.998706817627,0.257633030414581,0.703867733478546,0.25,0.0,0.0,0.0,42.0071029663086,0.371445685625076,333.126373291016,4.53962087631226,2.0289,28.06858253479,0.390548408031464,0.40824830532074,8.7640151977539,1.04978132247925,0.0,0.0,0.152642473578453,0.0,0.0,1.0,0.0,1.35000002384186,0.0
InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,-0.0322696194052696,32.6699981689453,0.376249879598618,0.182246178388596,11.8999996185303,0.147421166300774,0.758016049861908,0.111111111111111,0.207735031843185,0.182246178388596,1.0,104.76399230957,0.344212561845779,360.970062255859,14.7364835739136,1.4817,1.44971930980682,0.0949890539050102,0.20412415266037,7.42852210998535,1.69792556762695,0.0,0.0,0.058386106044054,1.13564145565033,1.0,0.0,0.0,1.78999996185303,1.0
InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,-0.201298296451569,62.0499992370605,0.231900662183762,0.721770942211151,11.8900003433228,0.084602028131485,1.58634948730469,0.409090909090909,0.714346528053284,0.695985853672028,0.0,347.291595458984,0.188812732696533,528.494506835938,32.7525901794434,4.6299,5.14057636260986,0.11564339697361,1.30341649055481,9.00277137756348,3.23043608665466,0.0240562614053488,0.164266422390938,0.370870351791382,1.99568200111389,0.0,12.0373210906982,0.0375895611941814,3.0,0.0
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,-0.112346433103085,6.48000001907349,0.118488356471062,1.37668943405151,11.9933195114136,0.109680101275444,2.12732744216919,0.2,1.26497995853424,1.19495368003845,2.0,268.005218505859,0.258293598890305,604.052551269531,28.0105533599854,3.4094,2.54847049713135,0.0585708767175674,1.40824830532074,9.4468011856079,3.31372451782227,0.0555555559694767,0.214076176285744,0.166427701711655,2.0595850944519,0.0,14.3116302490234,0.0641289129853249,3.10999989509583,0.0
InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,-0.485535621643066,426.420013427734,0.146587267518044,4.7367959022522,11.9989995956421,0.102928824722767,3.90302085876465,0.142857142857143,5.80765914916992,7.16057634353638,0.0,528.662902832031,0.0622641332447529,693.086853027344,54.0569686889648,5.1616,1.39019811153412,0.0515727698802948,8.81057643890381,12.9253206253052,10.2356443405151,0.125863581895828,0.937020421028137,1.35550630092621,7.05727195739746,10.0,37.7282447814941,0.275738030672073,2.11999988555908,0.0
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,-0.0332078598439693,0.0,0.220128625631332,0.0,11.9986352920532,0.0819931551814079,0.27942281961441,0.25,0.0,0.0,0.0,47.2128372192383,0.476484477519989,314.33740234375,5.21282815933228,1.9777,35.8941497802734,0.231378927826881,0.0,7.11486625671387,0.534522473812103,0.0,0.0,0.0772592276334763,0.303045749664307,0.0,0.0,0.0,1.57000005245209,0.0
InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,-0.0728515684604645,0.0,0.292979866266251,1.54629719257355,11.998706817627,0.233705043792725,0.705275535583496,0.2,0.584445416927338,0.0,0.0,11.6256904602051,0.326859712600708,274.452117919922,3.86641407012939,2.5954,20.0552616119385,0.558782637119293,1.56066012382507,10.7188091278076,1.36370599269867,0.0,0.0,0.190266981720924,0.0,0.0,0.0,0.0,1.24000000953674,0.0
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,-0.349193751811981,107.589996337891,0.290210872888565,0.543943524360657,11.9974336624146,0.0889593958854675,1.17788052558899,0.428571428571429,0.640296638011932,0.551119387149811,1.0,260.067779541016,0.14510703086853,513.565734863281,27.6799335479736,1.5092,3.21093988418579,0.167336493730545,2.66583180427551,8.80393695831299,2.70034766197205,0.0645284727215767,0.165963649749756,0.617892742156982,1.7373263835907,0.0,5.5662636756897,0.0581285208463669,1.57000005245209,1.21644043922424
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,-0.00572856608778238,26.0200004577637,0.249952211976051,0.303561210632324,11.8500003814697,0.0155041143298149,0.100133143365383,0.0,0.239411175251007,0.286372244358063,,80.8897857666016,0.507396936416626,317.452758789062,9.17886257171631,1.5772,10.6401796340942,0.208197668194771,0.577350258827209,7.63714265823364,1.07735025882721,0.0277777779847383,0.16666667163372,0.0168173983693123,0.566452920436859,,5.65685415267944,0.0438152849674225,2.11999988555908,0.0
InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,-0.199081853032112,53.310001373291,0.200785309076309,0.0263523142784834,11.9965486526489,0.0296545177698135,0.144801437854767,0.4,0.0186339002102613,0.0,0.0,54.0964889526367,0.34726619720459,178.278869628906,7.38203477859497,0.6393,9.70184230804443,0.298696279525757,0.40824830532074,5.55851697921753,0.194963529706001,0.0,0.0,0.231235846877098,0.0789344683289528,0.0,0.5,0.0,1.46000003814697,0.0
InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,-0.0574504658579826,43.3699989318848,0.12713785469532,0.91360330581665,11.8500003814697,0.0710405185818672,0.893922984600067,0.157894736842105,1.06673061847687,1.11805987358093,0.0,104.393249511719,0.305923640727997,522.498840332031,11.6644487380981,5.2171,3.18001055717468,0.125786408782005,1.39516818523407,9.72992134094238,2.69974112510681,0.0518340393900871,0.291233360767365,0.232480511069298,1.76791286468506,2.0,13.0106897354126,0.0881382301449776,2.11999988555908,0.0
InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29,-0.218105524778366,121.839996337891,0.211302310228348,1.17085099220276,11.994384765625,0.109479211270809,1.28973150253296,0.0476190476190476,1.62696886062622,1.97110533714294,0.0,210.583755493164,0.139427900314331,453.906188964844,20.5645198822021,0.4458,2.55423736572266,0.0840854421257973,1.36557853221893,10.8326835632324,3.44855713844299,0.0801875367760658,0.40759339928627,0.331382423639297,2.51151442527771,0.0,8.4934778213501,0.118465080857277,2.00999999046326,0.0
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,-0.0697282329201698,0.0,0.335639655590057,0.0,11.9994735717773,0.18836435675621,0.319816172122955,0.0,0.0,0.0,0.0,29.0736637115479,0.5,271.755065917969,3.0264139175415,1.4215,45.0043601989746,0.500762104988098,0.0,6.53172636032104,0.0,0.0,0.0,0.104592353105545,0.0,0.0,0.0,0.0,1.35000002384186,0.0
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,-0.0867317318916321,9.22999954223633,0.273285329341888,0.61237245798111,11.8900003433228,0.235135793685913,1.06886291503906,0.2,0.20412415266037,0.0,0.0,73.6031265258789,0.77616161108017,272.369567871094,15.0344839096069,1.4313,10.3226623535156,0.123332180082798,1.56066012382507,7.49042320251465,0.61237245798111,0.0,0.0,0.168171614408493,0.0,0.0,0.0,0.0,1.89999997615814,0.0
InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,-0.116315901279449,29.4599990844727,0.0789719149470329,0.0,11.9963550567627,0.0431816391646862,0.429908335208893,0.714285714285714,0.0,0.0,0.0,108.626243591309,0.427290380001068,286.285308837891,17.2208976745605,0.7954,13.9818878173828,0.227923065423965,0.0,6.4919810295105,0.877853214740753,0.0,0.0,0.269802421331406,0.413011431694031,0.0,0.0,0.0,1.89999997615814,0.0
InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,-0.122599929571152,32.6699981689453,0.0804398730397224,0.113807119429111,11.9886302947998,0.034775510430336,0.48778834939003,0.6,0.0743570029735565,0.0525783412158489,1.0,167.269515991211,0.325070351362228,378.061187744141,20.4293117523193,1.6407,12.73850440979,0.239992961287498,0.288675129413605,7.39358568191528,1.35311305522919,0.0,0.0,0.242558270692825,0.699366331100464,1.0,0.0,0.0,2.00999999046326,1.0
InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,-0.178155511617661,70.5,0.223870441317558,0.945359408855438,11.9961957931519,0.0465035960078239,0.715554356575012,0.157894736842105,1.10783922672272,1.17347240447998,0.0,209.658874511719,0.222817689180374,462.673736572266,20.0033111572266,2.5352,2.96339273452759,0.0797325149178505,1.13807117938995,10.0171718597412,2.800288438797,0.0481125228106976,0.310875236988068,0.340085357427597,1.78141415119171,0.0,15.0080585479736,0.0714758932590485,2.55999994277954,0.0
InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,-0.166599407792091,53.7000007629395,0.231827914714813,1.14936113357544,11.9944229125977,0.116317361593246,1.02702808380127,0.0,1.88137233257294,2.49494576454163,1.0,167.669082641602,0.234623789787292,397.638275146484,22.977725982666,1.2951,1.4857017993927,0.149167090654373,0.894173979759216,10.0911874771118,3.7165515422821,0.219020053744316,0.648104131221771,0.229221642017365,3.01035833358765,0.0,8.9062271118164,0.315344512462616,2.11999988555908,1.0
InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,-0.228622242808342,62.6800003051758,0.224216088652611,2.3341372013092,11.9985370635986,0.176431104540825,1.49454784393311,0.117647058823529,3.6075336933136,4.68471479415894,1.0,113.436454772949,0.230439200997353,389.196624755859,16.1816558837891,2.8514,7.17953538894653,0.273214757442474,2.35380864143372,13.2399339675903,4.03246784210205,0.184332758188248,0.615596115589142,0.43500217795372,3.24216198921204,2.0,6.87156677246094,0.278502225875854,1.67999994754791,0.0
InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,-0.431308269500732,132.679992675781,,0.806065320968628,11.9974594116211,,,0.19047619047619,0.953585743904114,0.902746856212616,0.0,,,,16.0738277435303,3.9848,,,2.60760712623596,10.1799783706665,2.70586347579956,0.107108667492867,0.464041620492935,0.809455096721649,1.82236266136169,2.0,5.87101554870605,0.111772589385509,1.24000000953674,0.338061690330505
InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,-0.0672179237008095,37.2999992370605,0.215726673603058,0.0,11.9888439178467,1.53030313754243e-07,5.45330635759456e-07,0.25,0.0,0.0,0.0,71.9500198364258,0.552758157253265,177.228469848633,5.33082818984985,0.257,31.2477188110352,0.325980395078659,0.0,5.54275465011597,0.164633721113205,0.0,0.0,0.203314870595932,0.0351364202797413,1.0,0.0,0.0,1.57000005245209,0.0
InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,-0.00357348960824311,0.0,0.249012768268585,9.48432064056396,11.9985237121582,0.24203072488308,1.69628620147705,0.0,16.9049129486084,28.0790271759033,0.0,77.0006408691406,0.142608597874641,472.349945068359,11.2656564712524,5.2702,7.12050151824951,0.212239563465118,2.68646693229675,15.5414514541626,9.41585636138916,0.845332324504852,2.74808025360107,0.254131346940994,7.61427307128906,0.0,7.7707200050354,2.54049110412598,2.11999988555908,0.0
InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,-0.00508630461990833,26.0200004577637,0.404950201511383,0.53222930431366,11.8500003814697,0.000889377784915268,0.00659376941621304,0.0,0.707068979740143,0.745857000350952,0.0,76.79150390625,0.427527099847794,324.825103759766,9.17886257171631,2.422,8.49940586090088,0.175745636224747,0.538451671600342,9.42484188079834,1.82336151599884,0.0518340393900871,0.27130451798439,0.0153520172461867,1.25046277046204,0.0,10.127366065979,0.0715930610895157,2.45000004768372,0.0
InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,-0.0325078591704369,40.4599990844727,0.347666352987289,0.172132596373558,11.8500003814697,9.30089072426199e-09,4.80290260895799e-08,0.0,0.135756701231003,0.137870818376541,0.0,59.3002891540527,0.429665774106979,184.703002929688,6.559241771698,1.0978,15.0140552520752,0.259644895792007,0.577350258827209,6.77386045455933,0.849709272384644,0.0277777779847383,0.16666667163372,0.110546119511127,0.452632397413254,0.0,5.65685415267944,0.0248451996594667,1.89999997615814,0.0
InChI%3D1S%2FC16H12N2O2%2Fc19-15-13-7-3-1-5-11%2813%299-17-16%2820%2914-8-4-2-6-12%2814%2910-18%2815%2917%2Fh1-8H%2C9-10H2,-0.201447501778603,40.6199989318848,0.1658895611763,1.39484524726868,11.9943332672119,0.108862400054932,1.41189420223236,0.0,1.99653136730194,2.58968877792358,2.0,172.103897094727,0.199459344148636,433.697509765625,17.6744842529297,2.0892,6.47562837600708,0.181211099028587,1.26256453990936,10.2324371337891,3.89605355262756,0.0909108966588974,0.549626410007477,0.355355232954025,2.86801719665527,2.0,18.7522296905518,0.164997741580009,2.77999997138977,0.0
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,-0.684777438640594,288.510009765625,0.179865255951881,2.86808753013611,11.9961042404175,0.105970494449139,3.14962458610535,0.63265306122449,3.33178734779358,3.65672850608826,0.0,780.039794921875,0.0690142884850502,728.848327636719,73.4192123413086,-3.49139999999999,0.0,0.0462505519390106,4.36735963821411,11.1920433044434,8.61160182952881,0.0,0.0,1.58742237091064,5.67879629135132,6.0,35.7020988464355,0.0,3.44000005722046,0.0
InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,-0.150284215807915,74.5800018310547,0.169637307524681,0.303659737110138,11.8500003814697,0.025763813406229,0.278222173452377,0.230769230769231,0.273624956607819,0.229683205485344,0.0,132.262451171875,0.274479508399963,320.065979003906,12.7768630981445,0.702799999999999,9.16918277740479,0.198022246360779,0.810617208480835,8.62838172912598,1.26175963878632,0.0248451996594667,0.0589255653321743,0.332107037305832,0.699512898921967,1.0,4.49915361404419,0.0124225998297334,1.78999996185303,0.0
InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,-0.100243918597698,88.620002746582,0.243363112211227,0.251847326755524,11.9963550567627,0.119909510016441,0.917419254779816,0.555555555555556,0.199702873826027,0.206968367099762,0.0,89.2285079956055,0.283540487289429,263.029907226562,16.7896919250488,-1.51,9.56876945495605,0.236818790435791,0.569035589694977,9.13381862640381,2.02714014053345,0.0,0.0,0.267620921134949,1.18738877773285,1.0,2.40685200691223,0.0,1.67999994754791,0.0
InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,-0.0315862894058228,32.6699981689453,0.37287575006485,0.182246178388596,11.8999996185303,0.111398108303547,0.459589034318924,0.142857142857143,0.207735031843185,0.040824830532074,1.0,81.7573013305664,0.443878471851349,325.267242431641,10.3636560440063,0.7015,1.86948192119598,0.122495785355568,0.20412415266037,6.7030177116394,1.19792556762695,0.0500000007450581,0.102062076330185,0.0585289783775806,0.782087981700897,1.0,0.0,0.020412415266037,1.57000005245209,1.0
InChI%3D1S%2FC24H34O9%2Fc1-12%282%297-18%2827%2932-16-9-23%2810-29-14%284%2925%2917%288-13%2816%293%2933-21-19%2828%2920%2831-15%285%2926%2922%2823%2C6%2924%2821%2911-30-24%2Fh8%2C12%2C16-17%2C19-21%2C28H%2C7%2C9-11H2%2C1-6H3,-0.612041234970093,120.889999389648,0.319468259811401,5.51024580001831,11.996636390686,0.185439229011536,3.15405035018921,0.25,9.03449058532715,13.1152296066284,0.0,436.156707763672,0.120464108884335,574.325927734375,49.6230392456055,1.6927,1.68446445465088,0.0816337987780571,3.92104625701904,13.7884788513184,7.8575611114502,0.41952982544899,2.04843640327454,1.25618600845337,6.18275213241577,3.0,13.6559495925903,1.01448142528534,3.10999989509583,0.0
InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,-0.230811432003975,66.2399978637695,0.402591437101364,0.194138810038567,11.9886379241943,1.22592347384654e-09,6.00235772196811e-09,0.0,0.152373015880585,0.134948149323463,0.0,52.9514198303223,0.271101921796799,93.4386215209961,7.12262105941772,0.0268999999999999,8.86333465576172,0.2115718126297,0.760079681873322,6.42212104797363,0.712881088256836,0.0144337564706802,0.20412415266037,0.370135307312012,0.349135011434555,0.0,1.88988161087036,0.0183653924614191,1.35000002384186,0.0
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InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,-0.600496709346771,54.5699996948242,0.418697834014893,0.290619105100632,11.9985628128052,0.071073979139328,0.810240924358368,0.692307692307692,0.3820461332798,0.454724550247192,0.0,134.415802001953,0.178247466683388,448.235382080078,28.5644836425781,2.8607,0.639611959457397,0.287396132946014,0.926776707172394,6.59544563293457,1.8172310590744,0.0,0.0,0.72691822052002,1.13718342781067,1.0,0.0,0.0,1.24000000953674,0.0
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,-0.000279268540907651,0.0,0.243644326925278,0.253933906555176,11.8500003814697,0.0705824196338654,0.4426249563694,0.125,0.253933906555176,0.169289261102676,,80.0092620849609,0.139904662966728,333.645782470703,10.9320697784424,2.249,1.94471740722656,0.140554934740067,0.20412415266037,8.12963104248047,1.25107300281525,0.0320750139653683,0.0721687823534012,0.00121357454918325,0.713712811470032,,3.96540641784668,0.0226804614067078,2.33999991416931,0.0
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,-0.0837952494621277,,0.227582350373268,1.39522325992584,11.8500003814697,0.0544984973967075,0.564368724822998,0.0,1.92890560626984,2.49486064910889,0.0,135.471725463867,0.252102106809616,387.651123046875,17.7181053161621,2.4371,8.43482303619385,0.161911249160767,1.07690334320068,10.4352607727051,3.4849259853363,0.160207107663155,0.667927622795105,0.128570348024368,2.60773539543152,0.0,10.8201303482056,0.256880134344101,2.45000004768372,0.0
InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,-0.194807887077332,52.8199996948242,0.202133685350418,0.0816496610641479,11.9964609146118,0.0577163957059383,0.322912067174911,0.333333333333333,0.0471249334514141,0.0129099441692233,0.0,69.379508972168,0.350320219993591,184.384460449219,8.97244930267334,0.0787,13.0096454620361,0.205584391951561,0.288675129413605,6.71138143539429,0.415282636880875,0.0,0.0,0.252474099397659,0.136997327208519,0.0,1.41421353816986,0.0,1.57000005245209,0.0
InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,-0.196324601769447,138.139999389648,,0.661933183670044,11.9989995956421,,,0.1875,0.826438367366791,0.70060408115387,0.0,,,,12.0112419128418,2.1201,,,1.03745746612549,9.82960891723633,2.42537569999695,0.111281804740429,0.499262422323227,0.369802713394165,1.62788236141205,2.0,5.69378614425659,0.119003258645535,1.35000002384186,0.338061690330505
InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,-0.294875830411911,82.25,0.260941922664642,1.46950852870941,11.8500003814697,0.136426642537117,1.2079039812088,0.111111111111111,2.1247763633728,1.86323297023773,,98.500015258789,0.204258933663368,298.967010498047,16.7164840698242,1.2522,6.2940616607666,0.218649342656136,1.29103946685791,11.9949417114258,2.96345019340515,0.0445750132203102,0.25716707110405,0.415953427553177,1.9982715845108,,7.5181999206543,0.0474097840487957,2.23000001907349,0.0
InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,-0.164597168564796,84.8099975585938,0.358303397893906,0.20674255490303,11.9985370635986,1.0317454668396e-09,5.37415401069552e-09,0.0,0.235394597053528,0.176258653402328,0.0,51.1740798950195,0.39274725317955,209.230728149414,9.29282760620117,0.4709,14.2384996414185,0.250124216079712,0.577350258827209,8.70703887939453,0.843632221221924,0.0166666675359011,0.16666667163372,0.217491880059242,0.508315861225128,0.0,2.14913988113403,0.0298142395913601,1.46000003814697,0.0
InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,-0.041026946157217,32.6699981689453,0.351250052452087,0.0816496610641479,11.9989995956421,0.0883366838097572,0.291067391633987,0.25,0.0,0.0,1.0,68.3570709228516,0.565301597118378,290.749084472656,8.17724227905273,0.2294,4.77840852737427,0.138189539313316,0.40824830532074,5.63900327682495,0.163299322128296,0.0,0.0,0.0653609186410904,0.0,1.0,0.0,0.0,1.35000002384186,1.0
InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,-0.0251874234527349,26.0200004577637,0.159504398703575,0.568750560283661,11.8500003814697,0.0309878531843424,0.343273162841797,0.0666666666666667,0.630112171173096,0.66829913854599,0.0,157.140441894531,0.339121103286743,450.883178710938,11.4750699996948,3.0749,7.47097969055176,0.139150008559227,0.910683631896973,9.5301446914673,2.08823871612549,0.0555555559694767,0.262891709804535,0.0788629651069641,1.31790840625763,0.0,14.0599384307861,0.0543142966926098,2.55999994277954,0.0
InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,-0.131692856550217,96.9800033569336,0.243117645382881,0.203561648726463,11.9989995956421,0.144667595624924,0.727065682411194,0.5,0.151606187224388,0.0591247007250786,1.0,71.7458801269531,0.324373096227646,216.383148193359,9.27044868469238,-0.5451,5.46876430511475,0.192047834396362,0.5,7.19338083267212,0.654852211475372,0.0,0.0,0.255220711231232,0.280117720365524,1.0,0.81649661064148,0.0,1.12999999523163,1.0
InChI%3D1S%2FC42H50Cl4N2O4%2Fc1-42-17-16-36-35-13-11-34%2851-40%2849%2926-29-2-7-32%288-3-29%2947%2822-18-43%2923-19-44%2928-31%2835%296-12-37%2836%2938%2842%2914-15-39%2842%2952-41%2850%2927-30-4-9-33%2810-5-30%2948%2824-20-45%2925-21-46%2Fh2-5%2C7-11%2C13%2C28%2C36-39H%2C6%2C12%2C14-27H2%2C1H3,-0.446674942970276,59.0800018310547,0.26944962143898,4.69099283218384,11.9984951019287,0.041100911796093,2.00947690010071,0.315789473684211,7.32278966903687,8.85549831390381,2.0,996.580444335938,0.0929680615663528,1196.47033691406,61.6755218505859,9.41330000000001,0.190628990530968,0.0808625519275665,3.38625907897949,11.9044675827026,11.5764141082764,0.354475796222687,1.0843780040741,0.884966492652893,9.00854682922363,2.0,50.0928421020508,0.58070033788681,4.98000001907349,0.0
InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,-0.0146500105038285,26.0200004577637,0.412998139858246,0.621993899345398,11.9935121536255,0.0167359672486782,0.100733287632465,0.0,0.6297926902771,0.670455992221832,0.0,70.5262756347656,0.49341893196106,330.685424804688,8.50565624237061,2.2306,9.3879222869873,0.202622637152672,0.760079681873322,8.65001678466797,1.46694386005402,0.0240562614053488,0.20412415266037,0.0411603711545467,0.865769684314728,0.0,5.85380077362061,0.0652223899960518,2.00999999046326,0.0
InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,-0.120417557656765,40.4599990844727,0.294703423976898,1.19230616092682,11.998706817627,0.201271250844002,0.680162310600281,0.166666666666667,0.376418590545654,0.0,0.0,21.849235534668,0.342811048030853,191.853652954102,4.53962087631226,1.5911,6.77543163299561,0.298995167016983,1.65470051765442,10.2115564346313,0.878310084342957,0.0,0.0,0.341715097427368,0.0,0.0,0.0,0.0,1.12999999523163,0.0
InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,-0.596909403800964,54.5699996948242,0.221966147422791,1.72501111030579,11.9985313415527,0.127633392810822,1.58774089813232,0.263157894736842,1.88407516479492,2.41619873046875,0.0,140.391937255859,0.17981643974781,509.893676757812,25.7048625946045,5.6015,1.59262108802795,0.287738502025604,1.93663287162781,11.0784463882446,3.59411907196045,0.020833333954215,0.198741674423218,0.666208922863007,2.09565162658691,1.0,8.04132747650146,0.0812850072979927,1.57000005245209,0.0
InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,-0.104584738612175,105.199996948242,0.166545927524567,0.96927696466446,11.8500003814697,0.0962553918361664,1.1134375333786,0.133333333333333,1.34551644325256,1.3109050989151,0.0,146.739517211914,0.209673345088959,390.255981445312,16.2648983001709,1.6779,11.4800491333008,0.0993306338787079,0.826132595539093,10.5310735702515,3.40361046791077,0.172115340828896,0.359116762876511,0.133217498660088,2.51868653297424,0.0,9.28654956817627,0.193159401416779,1.89999997615814,0.0
InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,-0.841692209243774,0.0,0.319563120603561,4.12657165527344,11.8999996185303,0.201659843325615,4.40578079223633,0.204081632653061,6.64595460891724,9.32569599151611,1.0,574.139465332031,0.099928416311741,725.051940917969,63.8826942443848,4.3232,0.119525603950024,0.0778286159038544,2.90588569641113,11.7665977478027,10.2356986999512,0.277948379516602,1.11555051803589,1.4899822473526,8.27141380310059,2.0,35.1200637817383,0.577194035053253,3.88000011444092,0.333333343267441
InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,-0.0452564880251884,44.0800018310547,0.174801290035248,0.0559016987681389,11.9963550567627,0.098692074418068,0.711886465549469,0.571428571428571,0.0395284704864025,0.0279508493840694,0.0,92.2151489257812,0.409587323665619,259.009826660156,14.21169090271,2.102,10.2531681060791,0.257579475641251,0.40824830532074,7.10289907455444,1.01713347434998,0.0,0.0,0.0949502065777779,0.542445302009583,0.0,1.80720400810242,0.0,1.89999997615814,0.0
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InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29,-0.180202081799507,,0.39982533454895,5.50656652450562,11.8900003433228,0.16434046626091,2.2357234954834,0.0666666666666667,9.32795143127441,12.5017881393433,0.0,320.655517578125,0.182485312223434,522.339965820312,41.9954528808594,4.9307,2.54651761054993,0.11506749689579,4.10454368591309,12.4836111068726,8.36875534057617,0.349779695272446,0.976046919822693,0.292664676904678,7.11162328720093,0.0,18.9452610015869,0.762946903705597,3.54999995231628,0.0
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InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,-0.0130338985472918,38.0499992370605,0.189303994178772,0.19500832259655,11.8500003814697,0.056286659091711,0.41929018497467,0.222222222222222,0.219913199543953,0.169289261102676,0.0,88.9859390258789,0.315056979656219,330.370269775391,9.61207008361816,0.6499,6.55111074447632,0.164114952087402,0.20412415266037,8.31838130950928,1.14901089668274,0.0320750139653683,0.0721687823534012,0.0308699980378151,0.713712811470032,0.0,3.96540641784668,0.0226804614067078,2.00999999046326,0.0
InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,-0.141916289925575,44.4799995422363,0.296808570623398,0.441986858844757,11.9967565536499,0.0332355499267578,0.225004643201828,0.0,0.569400668144226,0.627074122428894,0.0,90.3958358764648,0.354353904724121,277.593078613281,11.6196556091309,1.793,7.12466716766357,0.340491086244583,0.622008442878723,8.57438373565674,1.79486393928528,0.0532932952046394,0.282117545604706,0.244870468974113,1.22033607959747,1.0,8.44211196899414,0.0708615332841873,2.23000001907349,0.0
InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,-0.0908664390444756,12.5299997329712,0.253047406673431,0.0,11.997163772583,0.128883898258209,0.23952342569828,0.0,0.0,0.0,0.0,57.5000038146973,1.0,215.068954467773,6.28882789611816,0.0166,52.2871971130371,0.187773495912552,0.0,3.97737240791321,0.0,0.0,0.0,0.181732878088951,0.0,0.0,0.0,0.0,1.57000005245209,0.0
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,-0.0559592358767986,,0.297511577606201,1.81319415569305,11.8999996185303,0.117091961205006,1.12879943847656,0.0,2.75430274009705,3.79187703132629,0.0,182.94807434082,0.244077041745186,450.542449951172,19.9045181274414,2.7455,8.34603691101074,0.156769096851349,1.21379792690277,11.0772953033447,3.9448356628418,0.151780605316162,0.722711324691772,0.133231282234192,3.04431939125061,0.0,8.77423095703125,0.310428500175476,2.55999994277954,0.0
InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,-0.0760016813874245,71.5999984741211,0.259203791618347,0.460541039705276,11.8500003814697,0.0154485842213035,0.116517409682274,0.0769230769230769,0.51336658000946,0.456104904413223,0.0,100.615249633789,0.310149908065796,380.728973388672,10.2284488677979,1.9943,3.93704223632812,0.146474212408066,0.833333313465118,8.202392578125,1.56345641613007,0.0573895946145058,0.301472395658493,0.161649778485298,0.991229474544525,2.0,6.89817905426025,0.0598532035946846,1.67999994754791,0.447213590145111
InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,-0.307927548885345,124.220001220703,0.11198528110981,0.511464953422546,11.8999996185303,0.013655330054462,0.195879831910133,0.166666666666667,0.549318671226501,0.385653704404831,1.0,112.427024841309,0.211434304714203,343.139587402344,13.9892416000366,0.8105,8.32158756256104,0.209901332855225,1.39516818523407,8.25598335266113,1.85359787940979,0.0809129029512405,0.523541152477264,0.577361583709717,1.13159239292145,3.0,5.89347696304321,0.0591005310416222,1.35000002384186,1.33748066425323
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,-0.007046930026263,52.0400009155273,0.443094223737717,0.288675129413605,11.9935512542725,0.00697226822376251,0.0388473011553288,0.0,0.222222223877907,0.19245009124279,0.0,66.892707824707,0.372716456651688,275.081848144531,7.42565584182739,0.851,6.77305936813354,0.153498813509941,0.471404522657394,7.88406467437744,0.996011316776276,0.0277777779847383,0.16666667163372,0.0339698940515518,0.51089733839035,0.0,4.29827976226807,0.0320750139653683,1.89999997615814,0.0
InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,-0.00938520021736622,0.0,0.297850668430328,9.21094512939453,11.9985313415527,0.18585179746151,1.24235165119171,0.0,16.0753898620605,26.106128692627,0.0,37.3306007385254,0.143333062529564,441.403076171875,8.40603542327881,5.2415,9.13556671142578,0.199757322669029,2.61046195030212,15.644510269165,8.60579872131348,0.685173511505127,2.36799788475037,0.302197933197021,6.59653854370117,0.0,4.47979211807251,2.18948459625244,1.78999996185303,0.0
InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,-0.0724458023905754,34.1399993896484,0.4955894947052,0.157134845852852,11.8000001907349,9.95178339735503e-09,4.32432045727182e-08,0.0,0.123928338289261,0.122796855866909,0.0,48.1937942504883,0.465003460645676,222.033111572266,6.28882789611816,0.2506,22.5789241790771,0.286902904510498,0.577350258827209,7.11116981506348,0.823732376098633,0.0277777779847383,0.16666667163372,0.250457733869553,0.439643979072571,2.0,5.65685415267944,0.0226804614067078,1.89999997615814,0.0
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,-0.246210396289825,116.180000305176,,0.611194312572479,11.9937677383423,,,0.210526315789474,0.706646740436554,0.619822919368744,0.0,,,,13.8336563110352,3.3799,,,1.34020686149597,9.94519424438477,2.12089276313782,0.0544982254505157,0.339345902204514,0.514703989028931,1.34816884994507,2.0,10.751633644104,0.0521887913346291,1.89999997615814,0.0
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,-0.150323867797852,23.5499992370605,0.123962968587875,1.44834876060486,11.9933195114136,0.0459876954555511,0.964483261108398,0.19047619047619,1.33704519271851,1.24900186061859,2.0,261.707946777344,0.229445099830627,562.993408203125,26.7821407318115,3.0496,8.7494764328003,0.153807818889618,1.52578341960907,9.6077947616577,3.29178237915039,0.0555555559694767,0.19245009124279,0.287030309438705,1.98856115341187,1.0,15.6241292953491,0.0526229776442051,3.0,0.0
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,-0.0248940158635378,0.0,0.287999719381332,0.0,11.998706817627,0.159026205539703,0.395290672779083,0.333333333333333,0.0,0.0,0.0,46.7241859436035,0.5,301.220977783203,5.21282815933228,1.464,36.4759864807129,0.198054999113083,0.0,6.81075191497803,0.642857134342194,0.0,0.0,0.0995760634541512,0.0,0.0,0.0,0.0,1.46000003814697,0.0
InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,-0.352232396602631,115.139999389648,0.397565692663193,0.323773354291916,11.9963550567627,0.139547243714333,1.02085626125336,0.5,0.44395050406456,0.307429105043411,1.0,79.5240936279297,0.160442620515823,90.5170059204102,14.6928634643555,-6.879,4.37274694442749,0.132578030228615,1.42886900901794,8.50413036346436,1.07660162448883,0.0,0.0,0.722767889499664,0.741566359996796,3.0,4.32674884796143,0.0,1.35000002384186,0.0
InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,-0.0908701494336128,102.690002441406,0.228412687778473,0.220595866441727,,0.162807807326317,1.00264084339142,0.5,0.213745668530464,0.134336724877357,1.0,60.4886779785156,0.293685853481293,313.160217285156,9.8664493560791,0.229,7.81073522567749,0.211747899651527,0.705118358135223,,0.77624100446701,0.0,0.0,0.177179396152496,0.390444695949554,3.0,0.5,0.0,0.910000026226044,2.14913988113403
InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,-0.00094164244364947,0.0,0.312506079673767,1.8180285692215,11.8500003814697,0.0164131559431553,0.226673692464828,0.0,2.85303997993469,4.01821756362915,0.0,145.798431396484,0.0776126235723495,478.970855712891,17.4913120269775,5.763,1.12277364730835,0.0791637524962425,1.20700895786285,11.7756671905518,4.44310855865479,0.0920138880610466,0.520005404949188,0.0029164245352149,3.40493202209473,0.0,25.0513782501221,0.168719559907913,3.66000008583069,0.0
InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,-0.0828894302248955,,0.147857010364532,0.907746195793152,11.9989995956421,0.0942945554852486,0.954017579555511,0.125,1.20815372467041,1.13007295131683,0.0,99.2971420288086,0.259665191173553,410.157135009766,14.0348634719849,2.6541,9.83503341674805,0.173182725906372,1.12200844287872,10.4095087051392,3.11246466636658,0.152777776122093,0.260491460561752,0.160057216882706,2.25085806846619,2.0,9.28654956817627,0.131878897547722,1.78999996185303,0.16666667163372
InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,-0.00237060966901481,60.1599998474121,0.319422960281372,0.607304692268372,11.8500003814697,0.0127052590250969,0.0910610258579254,0.0909090909090909,0.487679213285446,0.521502315998077,0.0,78.5077590942383,0.415920585393906,356.043670654297,9.34165573120117,2.0086,7.6316704750061,0.176108047366142,0.971404492855072,8.2379035949707,1.47363948822021,0.0240562614053488,0.175366476178169,0.0742227435112,0.74143785238266,2.0,5.85380077362061,0.0487034358084202,1.78999996185303,0.0
InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,-0.26501190662384,,0.165270552039146,1.90072429180145,11.9989995956421,0.0997967422008514,1.4371794462204,0.181818181818182,2.96248936653137,3.5044686794281,3.0,213.677307128906,0.147143453359604,481.4091796875,32.8249320983887,1.5041,3.46133518218994,0.144197314977646,2.76260161399841,11.2671213150024,4.07824754714966,0.143923744559288,0.610585689544678,0.556128084659576,3.02610349655151,3.0,7.12982368469238,0.203078404068947,2.00999999046326,0.0
InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,-0.584031879901886,54.5699996948242,0.347610801458359,4.32536792755127,11.9988422393799,0.0896399542689323,1.33085215091705,0.631578947368421,2.17406964302063,2.11522603034973,0.0,265.051422119141,0.148298472166061,701.250549316406,38.324104309082,5.6195,0.684186279773712,0.239105775952339,1.79280209541321,10.6298980712891,8.80783653259277,0.0,0.0,0.775110244750977,2.1695032119751,1.0,5.5027928352356,0.0,1.24000000953674,0.0
InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,-0.420172512531281,106.620002746582,0.290617078542709,0.596261382102966,11.8500003814697,0.144254609942436,1.47418940067291,0.411764705882353,0.661472856998444,0.678584933280945,0.0,137.242950439453,0.153296291828156,283.159606933594,19.1368980407715,1.789,6.32153940200806,0.129555895924568,1.14982986450195,9.7864465713501,2.11344957351685,0.0320750139653683,0.0589255653321743,0.51091593503952,1.32482039928436,0.0,9.42196369171143,0.0185185186564922,2.00999999046326,0.0
InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,-0.0133566269651055,38.0499992370605,0.176009446382523,0.0,11.9989995956421,0.14215911924839,0.612934350967407,0.5,0.0,0.0,0.0,85.7626495361328,0.384097784757614,300.838745117188,7.42565584182739,-0.3643,15.2946529388428,0.20003280043602,0.0,6.30200624465942,0.262188702821732,0.0,0.0,0.0308170355856419,0.0833333358168602,0.0,0.0,0.0,1.57000005245209,0.0
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,-0.0615888610482216,35.25,0.099419429898262,0.554505228996277,11.8500003814697,0.0851042419672012,1.03748369216919,0.125,0.540796756744385,0.602014720439911,0.0,134.477096557617,0.305756390094757,446.854278564453,12.6080703735352,3.7145,4.32767486572266,0.122446238994598,0.98559856414795,8.57056617736816,2.18141603469849,0.0555555559694767,0.284517794847488,0.158145248889923,1.30057799816132,0.0,12.3619976043701,0.0702150091528893,2.45000004768372,0.0
InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,-0.316678464412689,80.6699981689453,0.148383602499962,1.24337410926819,11.9974088668823,0.06650710105896,1.03255879878998,0.2,1.37565720081329,1.51420867443085,0.0,98.721694946289,0.168365985155106,445.881042480469,15.8114490509033,3.946,5.87851285934448,0.214147239923477,3.05568814277649,9.57289028167725,3.17750811576843,0.0481125228106976,0.276854544878006,0.671149611473083,2.01516962051392,3.0,14.4383792877197,0.0817336365580559,1.89999997615814,0.0
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,-0.0043382914736867,0.0,3.7904953481549e-11,0.0,11.998706817627,3.90691167594188e-17,9.86016296996603e-17,0.0,0.0,0.0,0.0,46.7898902893066,0.5,323.579528808594,0.839999973773956,1.3824,42.0889625549316,0.5,0.0,6.08241701126099,0.321428567171097,0.0,0.0,0.0173531658947468,0.0,0.0,0.0,0.0,1.46000003814697,0.0
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,-0.0544596798717976,40.4599990844727,0.351900100708008,2.5574369430542,11.9988565444946,0.260021984577179,1.22022688388824,0.5,3.27932834625244,0.0,0.0,59.8591041564941,0.367468804121017,254.347076416016,13.5120697021484,0.7472,10.0883502960205,0.195151627063751,0.70710676908493,11.2255029678345,3.6167619228363,0.0,0.0,0.238225370645523,1.89259576797485,0.0,0.0,0.0,1.57000005245209,0.0
InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,-0.0633709132671356,38.6599998474121,0.281729429960251,0.16666667163372,11.9989995956421,0.108486473560333,0.510519742965698,0.5,0.0745356008410454,0.0304290316998959,0.0,78.551155090332,0.455862015485764,305.902008056641,11.3928632736206,1.3404,10.8792791366577,0.215010657906532,0.40824830532074,6.83800363540649,0.460573554039001,0.0,0.0,0.0988028720021248,0.179500222206116,1.0,1.0,0.0,1.57000005245209,0.0
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,-0.0277536027133465,0.0,0.423869282007217,0.283473342657089,11.9985990524292,0.101047746837139,0.377020210027695,0.25,0.0,0.0,0.0,64.131103515625,0.456997215747833,323.398895263672,8.07244873046875,1.8013,30.7813892364502,0.188508883118629,0.40824830532074,7.40600967407227,0.684365212917328,0.0,0.0,0.0495115518569946,0.0,0.0,1.0,0.0,1.78999996185303,0.0
InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,-0.0336287319660187,20.2299995422363,0.325477868318558,0.0,11.9989070892334,0.180222287774086,0.459471136331558,0.333333333333333,0.0,0.0,0.0,37.7021713256836,0.736854016780853,189.486236572266,6.75603485107422,0.3736,26.1050491333008,0.392007440328598,0.0,7.22680854797363,0.439155042171478,0.0,0.0,0.126469030976295,0.0,0.0,0.0,0.0,1.46000003814697,0.0
InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,-0.121664300560951,74.5999984741211,0.397490233182907,8.7282886505127,11.9985370635986,0.180723607540131,1.3337299823761,0.1,14.6585521697998,22.8885707855225,0.0,64.2089233398438,0.162827834486961,329.476196289062,8.80882835388184,0.5641,3.46395230293274,0.13060587644577,3.01980042457581,15.1798362731934,7.72673320770264,0.54183828830719,2.0444324016571,0.657990097999573,5.53736019134521,2.0,0.0,1.89923989772797,1.35000002384186,0.0
InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,2.0498780941125e-05,24.0599994659424,0.200304672122002,0.27578341960907,11.8500003814697,0.145373433828354,1.45731902122498,0.2,0.304558366537094,0.280080646276474,0.0,116.627799987793,0.226301282644272,412.543731689453,13.118483543396,3.1256,2.87266802787781,0.15037402510643,0.40824830532074,8.66844177246094,1.89875328540802,0.0641500279307365,0.144337564706802,0.0307658463716507,1.18730998039246,0.0,7.16293048858643,0.0320750139653683,2.55999994277954,0.0
InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,-0.0544534772634506,39.1599998474121,0.222288623452187,0.733114063739777,11.8500003814697,0.000581387081183493,0.00616736011579633,0.0,1.04772436618805,1.22619199752808,0.0,122.409950256348,0.336024343967438,393.751617431641,11.0948629379272,3.1682,7.49299049377441,0.135117962956429,0.894173979759216,9.73057842254639,2.40076661109924,0.110759600996971,0.648104131221771,0.132152855396271,1.74369370937347,0.0,14.3335838317871,0.144879311323166,2.55999994277954,0.0
InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,-0.212614670395851,163.25,0.157713606953621,0.906187057495117,11.9962921142578,0.135466650128365,1.51257157325745,0.470588235294118,0.80254328250885,0.765779078006744,1.0,143.527969360352,0.148254826664925,250.015655517578,20.2941055297852,-2.8439,5.02855587005615,0.0891048386693001,1.25867366790771,9.061354637146,2.09698867797852,0.0,0.0,0.748675048351288,0.978321194648743,2.0,3.96671056747437,0.0,1.24000000953674,1.41421353816986
InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,-0.0824853256344795,9.22999954223633,0.312017560005188,2.32791471481323,11.9985513687134,0.02887973934412,0.207845598459244,0.0769230769230769,3.11297369003296,3.9619312286377,0.0,51.3549766540527,0.354042232036591,403.966552734375,7.29562091827393,4.9622,4.81954050064087,0.135009005665779,1.09833323955536,11.2708101272583,3.61572241783142,0.015625,0.211374327540398,0.315867394208908,2.03931617736816,0.0,0.0,0.0949643030762672,1.57000005245209,0.0
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,-3.46944695195361e-18,0.0,0.499997615814209,2.77899146080017,11.9985628128052,4.21100443404043e-09,2.39395490098104e-08,0.0,3.65978360176086,4.78164720535278,0.0,16.0233001708984,0.16666667163372,384.243408203125,2.51999998092651,5.607,9.4163999557495,0.16666667163372,1.15470051765442,11.3837738037109,4.0044116973877,0.015625,0.222222223877907,0.189304560422897,2.00220584869385,0.0,0.0,0.106302507221699,1.46000003814697,0.0
InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29,-0.132344529032707,98.0899963378906,0.335039108991623,1.00370490550995,11.9884653091431,0.105920746922493,1.71554851531982,0.375,1.31477117538452,1.40191173553467,0.0,278.046417236328,0.169479683041573,512.296508789062,29.9773826599121,2.4621,3.36895895004272,0.102789171040058,1.16873979568481,10.0594606399536,3.81906700134277,0.0463488511741161,0.238366767764091,0.378305703401566,2.58819675445557,1.0,13.511736869812,0.0610123760998249,2.45000004768372,0.0
InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,-0.199100345373154,127.430000305176,,0.265279024839401,11.9989995956421,,,0.285714285714286,0.263820767402649,0.180461868643761,0.0,173.77604675293,0.223942279815674,411.273712158203,10.3912420272827,1.1273,4.73219537734985,0.168795615434647,1.11237239837646,7.75269746780396,1.15478324890137,0.0348563715815544,0.243120849132538,0.42872342467308,0.666757762432098,2.0,4.14186000823975,0.0299908090382814,1.24000000953674,0.365148365497589
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,-0.186243087053299,,0.173099145293236,1.01941025257111,11.8500003814697,0.0252500735223293,0.347699671983719,0.0526315789473684,1.24023616313934,1.33216655254364,1.0,134.007781982422,0.214430093765259,371.238647460938,17.078483581543,2.0479,7.82488918304443,0.146045953035355,1.06423509120941,9.97917556762695,2.90826559066772,0.121272623538971,0.597037613391876,0.212785378098488,1.91006326675415,0.0,11.1945810317993,0.122438780963421,2.45000004768372,0.81649661064148
InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,-0.0370728150010109,29.2600002288818,0.190454319119453,0.149071201682091,11.789999961853,0.0972621068358421,0.699419796466827,0.571428571428571,0.148442402482033,0.0608580633997917,1.0,106.845222473145,0.310662299394608,368.480499267578,13.118483543396,0.5341,4.98661947250366,0.159336507320404,0.288675129413605,7.91100692749023,0.727216303348541,0.0,0.0,0.0608960129320621,0.40618097782135,0.0,0.0,0.0,1.89999997615814,0.0
InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,-0.0788714662194252,60.1599998474121,0.208203718066216,1.05785858631134,11.8500003814697,0.0124397194013,0.149883106350899,0.0,1.49037802219391,1.90745329856873,0.0,119.533134460449,0.246772617101669,376.082946777344,11.0948629379272,2.0442,5.56006097793579,0.158551320433617,1.21790635585785,10.0913963317871,2.94919228553772,0.0674590393900871,0.421664476394653,0.264831691980362,2.11701822280884,2.0,17.832727432251,0.114565081894398,2.67000007629395,0.0
InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,-0.224305689334869,106.349998474121,0.215290814638138,1.23224484920502,11.8500003814697,0.0879379585385323,1.32010686397552,0.15,1.48014712333679,1.45091581344604,0.0,169.539505004883,0.196721315383911,391.907287597656,24.4208984375,2.5572,4.40337991714478,0.160878926515579,2.26496386528015,11.4853992462158,3.15368890762329,0.0422115363180637,0.309195280075073,0.347420930862427,2.12812280654907,2.0,7.8993673324585,0.0762082859873772,2.00999999046326,0.0
InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,-0.149724051356316,26.2999992370605,0.15381084382534,0.0481125228106976,11.988787651062,0.0236751046031713,0.131056487560272,0.4,0.0340206921100616,0.0,0.0,76.3919906616211,0.456663727760315,271.535034179688,9.43324184417725,0.693,5.3581690788269,0.418607264757156,0.40824830532074,5.5402684211731,0.249296993017197,0.0,0.0,0.249892115592957,0.117354027926922,1.0,0.5,0.0,1.67999994754791,0.0
InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,-0.0100592700764537,52.0400009155273,0.132006213068962,0.607122421264648,11.8500003814697,0.0256206505000591,0.32577183842659,0.0666666666666667,0.66037505865097,0.709639012813568,0.0,168.790954589844,0.294637829065323,462.454681396484,11.7984838485718,2.518,6.22198247909546,0.120897382497787,0.910683631896973,9.60494995117188,2.15470051765442,0.0555555559694767,0.262891709804535,0.0307658463716507,1.35113930702209,0.0,14.0599384307861,0.0598527938127518,2.55999994277954,0.0
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,-0.0684775412082672,13.1400003433228,0.294992685317993,0.383061289787292,11.8500003814697,0.0307674221694469,0.186137229204178,0.0,0.517322719097137,0.391456961631775,,101.371284484863,0.604933142662048,366.625335693359,10.6616563796997,2.4328,19.3985137939453,0.138233885169029,0.333333343267441,8.19418430328369,1.6015739440918,0.0867033451795578,0.294627815485001,0.145050957798958,1.12212014198303,,6.6689920425415,0.0820131227374077,2.23000001907349,0.0
InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,-0.0832652896642685,48.7700004577637,0.219086036086082,1.03720450401306,11.994402885437,0.052114125341177,0.487504154443741,0.0,1.59889698028564,1.89863610267639,0.0,136.342269897461,0.264376759529114,384.357757568359,15.5316905975342,2.1287,9.31269931793213,0.169619515538216,0.894173979759216,10.1208868026733,3.10871005058289,0.167853087186813,0.648104131221771,0.129421651363373,2.41802954673767,0.0,11.6125192642212,0.238151401281357,2.33999991416931,0.0
InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,-0.182756021618843,51.75,0.153608977794647,0.348036020994186,11.9989995956421,0.109117977321148,0.520365417003632,0.2,0.0589993596076965,0.0,0.0,75.440803527832,0.406947672367096,316.067047119141,14.9512424468994,0.6732,6.88410806655884,0.393882721662521,1.56066012382507,7.58499145507812,0.643032848834991,0.0,0.0,0.289228469133377,0.0,2.0,0.0,0.0,1.24000000953674,0.0
InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,-0.178508445620537,21.7600002288818,0.0983234643936157,0.0481125228106976,11.9968357086182,0.0560217350721359,0.46348112821579,0.5,0.0340206921100616,0.0196418557316065,0.0,102.785423278809,0.410623252391815,322.433013916016,14.7640695571899,0.5878,4.68932771682739,0.115014210343361,0.20412415266037,6.24827432632446,0.775148153305054,0.0340206921100616,0.0721687823534012,0.36095342040062,0.379045605659485,0.0,2.14913988113403,0.0196418557316065,1.89999997615814,0.0
InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,-0.126739531755447,46.3300018310547,0.139499962329865,0.117568746209145,11.9887399673462,0.115856111049652,0.790995061397552,0.571428571428571,0.0831336602568626,0.0742212012410164,1.0,85.8310470581055,0.317749559879303,259.921722412109,14.0764837265015,0.1186,14.6505680084229,0.227410063147545,0.288675129413605,7.1509051322937,0.905259847640991,0.0,0.0,0.191603481769562,0.3933926820755,1.0,0.0,0.0,1.67999994754791,0.0
InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,-0.123544447124004,20.3099994659424,0.30427286028862,0.443993330001831,11.9887399673462,0.0842744931578636,0.396965622901917,0.0,0.425282508134842,0.129099443554878,1.0,63.2927017211914,0.495842397212982,227.83268737793,12.7768630981445,0.1765,21.8734741210938,0.358125895261765,0.471404522657394,7.24850797653198,1.30992031097412,0.111331805586815,0.117851130664349,0.196090131998062,0.783014297485352,1.0,1.88988161087036,0.0322748608887196,1.78999996185303,0.0