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

SMILES,FNSA-1,THSA,PPSA-1,PNSA-1,FPSA-2,WNSA-1,FNSA-3,PPSA-3,FPSA-3,apol,WPSA-1,DPSA-1,RNCG,bpol,TPSA,RNCS,WPSA-3,RPCG,nHBAcc,RPCS
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.418697983026505,345.358489990234,200.757583618164,144.60090637207,0.288646668195724,49.9391479492188,-0.0231663528829813,12.4532918930054,0.0360590294003487,22.9343433380127,69.3333358764648,56.1566886901855,0.123182572424412,8.74565601348877,0.0,1.73939263820648,4.30084991455078,0.125589475035667,0.0,2.72550868988037
InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,,,,,,,,,,29.9155502319336,,,,15.7444486618042,,,,,3.0,
InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,0.402980536222458,473.638549804688,324.202301025391,218.832427978516,1.12467038631439,118.833610534668,-0.0539307706058025,23.2822227478027,0.042874276638031,38.069896697998,176.053115844727,105.369895935059,0.156257629394531,24.7861042022705,69.3961791992188,3.16842842102051,12.6430549621582,0.12481415271759,5.0,1.02841210365295
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.755409002304077,572.33203125,139.987243652344,432.344757080078,0.211941912770271,247.444747924805,-0.0772802904248238,9.625394821167,0.0168178509920835,35.3539657592773,80.1191787719727,-292.357513427734,0.147448465228081,7.56603479385376,0.0,9.4028091430664,5.50892162322998,0.141034826636314,0.0,0.718527555465698
InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.266856014728546,219.441909790039,263.9072265625,96.059211730957,0.55940043926239,34.5780906677246,-0.102068468928337,23.6864261627197,0.0658017620444298,10.8847579956055,94.9977493286133,167.848022460938,0.515052974224091,8.47524166107178,140.524520874023,26.8426666259766,8.52631855010986,0.275024473667145,2.0,12.2290506362915
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%29,0.317462116479874,335.439605712891,313.231872558594,145.690460205078,1.15897464752197,66.8606033325195,-0.0632389411330223,27.7171878814697,0.0603962503373623,33.7275161743164,143.749099731445,167.541412353516,0.204258933663368,16.7164840698242,123.482734680176,2.68166565895081,12.7200365066528,0.218649342656136,5.0,0.405697405338287
InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,,,,,,,,,,29.5843448638916,,,,16.4736557006836,,,,,3.0,
InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.390865981578827,227.796661376953,222.899047851562,143.028717041016,0.899799764156342,52.3381767272949,-0.0944852605462074,14.1797428131104,0.0387501157820225,26.6875152587891,81.5649490356445,79.8703308105469,0.234970092773438,16.7164840698242,138.131103515625,6.33033037185669,5.18876123428345,0.251325368881226,5.0,1.27251887321472
InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.243920087814331,308.408599853516,253.690734863281,81.8435516357422,0.456772297620773,27.4613189697266,-0.047132421284914,12.1040287017822,0.0360738933086395,17.1431369781494,85.121940612793,171.847183227539,0.519317388534546,12.1168632507324,27.1256885528564,14.086841583252,4.06131649017334,0.202220171689987,2.0,4.38405418395996
InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.426722079515457,297.980895996094,190.023452758789,141.444839477539,0.474046289920807,46.8844795227051,-0.0621903538703918,17.769947052002,0.0536097921431065,19.607551574707,62.9867515563965,48.5786094665527,0.364190459251404,6.75244903564453,33.4874153137207,4.75174856185913,5.89017391204834,0.150138646364212,2.0,2.68034934997559
InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,0.30091667175293,380.979522705078,266.33642578125,114.643096923828,0.460021615028381,43.6766738891602,-0.0278523825109005,12.8539485931396,0.0337392091751099,26.8435153961182,101.468734741211,151.693344116211,0.251741081476212,14.7364835739136,0.0,1.72755217552185,4.89709138870239,0.094676397740841,1.0,1.69020962715149
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%2C3-4H2,0.607453286647797,442.177795410156,203.556549072266,314.997161865234,0.562516391277313,163.342956542969,-0.0887386575341225,11.7305631637573,0.0226216930896044,37.9251365661621,105.55500793457,-111.440620422363,0.194431900978088,17.6948623657227,76.3759307861328,5.37108373641968,6.08292722702026,0.188113421201706,3.0,0.0
InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,0.340834885835648,456.133270263672,406.350067138672,210.11164855957,1.2855396270752,129.525787353516,-0.0807600766420364,39.8857421875,0.0647010803222656,38.6455154418945,250.499252319336,196.238403320312,0.154761627316475,12.3944835662842,160.32844543457,3.15876746177673,24.5880317687988,0.101241655647755,6.0,1.90398037433624
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.386459350585938,280.863159179688,230.21794128418,145.010559082031,0.741922616958618,54.4120941162109,-0.0775830298662186,17.6028728485107,0.0469124093651772,25.6507225036621,86.3843307495117,85.2073822021484,0.324988603591919,19.4472770690918,94.365333557129,11.2914743423462,6.60509967803955,0.173536017537117,3.0,5.73542451858521
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%2C1H3,0.413260966539383,476.961059570312,331.463836669922,233.461654663086,0.668344795703888,131.888442993164,-0.0439642928540707,21.9790287017822,0.0389060638844967,37.7723083496094,187.252380371094,98.002197265625,0.264260560274124,15.8296909332275,87.9644470214844,5.26808834075928,12.4165134429932,0.209171205759048,1.0,5.2889986038208
InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.384912073612213,1140.69958496094,730.577697753906,457.183746337891,1.2753232717514,543.025207519531,-0.0287140160799026,26.5692768096924,0.0223692040890455,70.7861328125,867.752014160156,273.393981933594,0.150228843092918,47.289867401123,47.0618667602539,0.744432389736176,31.5579624176025,0.141805157065392,4.0,0.615422189235687
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%29,0.335901111364365,376.68212890625,294.612548828125,149.01496887207,0.957928478717804,66.1071395874023,-0.0562401935458183,26.9827842712402,0.0608230642974377,32.4751014709473,130.698226928711,145.597564697266,0.209673345088959,16.2648983001709,66.9453735351562,4.95266246795654,11.9703054428101,0.0993306338787079,4.0,2.24793720245361
InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,0.236218854784966,545.194152832031,487.422973632812,150.748016357422,1.44206476211548,96.2030181884766,-0.0447971597313881,27.9037551879883,0.0437245741486549,52.5286521911621,311.059204101562,336.674957275391,0.184827923774719,33.8073463439941,92.9768524169922,3.68458271026611,17.8073673248291,0.0763495489954948,4.0,0.0
InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.604390025138855,170.597671508789,87.022933959961,132.948608398438,0.143353015184402,29.2449073791504,-0.102571479976177,10.8164529800415,0.0491720587015152,5.83058595657349,19.1425685882568,-45.925666809082,0.623035907745361,3.80941390991211,49.3738594055176,30.7616882324219,2.37931180000305,0.522070586681366,0.0,16.6975288391113
InChI%3D1S%2FC20H24O2%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%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,0.450830727815628,659.043518066406,416.835479736328,342.193664550781,0.806926369667053,259.734954833984,-0.0586614087224007,27.8045349121094,0.0366317108273506,52.8070335388184,316.390258789062,74.6418304443359,0.256248772144318,26.236967086792,99.9856262207031,5.10837173461914,21.1044521331787,0.14821857213974,1.0,3.1936469078064
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.296343892812729,499.1474609375,459.878662109375,193.677322387695,1.47558069229126,126.578979492188,-0.0564371533691883,23.5344791412354,0.0360098890960217,55.7060317993164,300.556457519531,266.201354980469,0.157860830426216,35.2959671020508,154.408538818359,3.35828590393066,15.3811006546021,0.129117384552956,6.0,0.389814496040344
InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.325340539216995,246.555847167969,240.161773681641,115.813034057617,0.622469305992126,41.2265243530273,-0.0764427706599236,16.0781669616699,0.045166589319706,20.0739307403564,85.4915390014648,124.348731994629,0.359317004680634,13.5080699920654,109.418960571289,10.8264503479004,5.72342252731323,0.280604749917984,3.0,8.60402488708496
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.438904255628586,187.46826171875,187.458541870117,146.635131835938,0.501027345657349,48.9898719787598,-0.0990786254405975,22.2126350402832,0.0664862468838692,16.164758682251,62.6287117004395,40.8234024047852,0.400645881891251,6.559241771698,146.625411987305,13.246940612793,7.42110061645508,0.244030743837357,0.0,9.45810222625732
InChI%3D1S%2FC20H31NO6%2Fc1-6-13%284%2918%2823%2927-16-8-10-21-9-7-15%2817%2816%2921%2911-26-19%2824%2920%2825%2C12%282%293%2914%285%2922%2Fh6-7%2C12%2C14%2C16-17%2C22%2C25H%2C8-11H2%2C1-5H3,0.310066938400269,828.065612792969,682.578430175781,306.761627197266,1.80654180049896,303.491577148438,-0.0405883155763149,40.5351867675781,0.0409719422459602,61.7825813293457,675.30224609375,375.816802978516,0.14866216480732,41.6174163818359,161.274459838867,5.19055271148682,40.103084564209,0.113335512578487,7.0,0.0
InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,0.306577026844025,495.203002929688,464.572021484375,205.397155761719,0.819966197013855,137.609756469727,-0.0411167405545712,36.328670501709,0.054224394261837,42.6258964538574,311.248931884766,259.174865722656,0.23662705719471,20.2941055297852,174.766174316406,9.23225212097168,24.33909034729,0.178123235702515,3.0,17.9255523681641
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.341396361589432,278.14501953125,217.889419555664,112.946014404297,0.531887948513031,37.3665428161621,-0.0574009157717228,19.3920841217041,0.0586154982447624,18.0943431854248,72.0855407714844,104.943397521973,0.372716456651688,7.42565584182739,52.6903991699219,5.24720001220703,6.41558837890625,0.153498813509941,2.0,4.59099769592285
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.367618501186371,340.696411132812,232.603881835938,135.218200683594,0.340443581342697,49.7362442016602,-0.0563254877924919,14.8026857376099,0.0402441471815109,17.8407573699951,85.5568466186523,97.3856735229492,0.489779651165009,8.29924201965332,27.1256885528564,13.2856111526489,5.4447546005249,0.155686259269714,1.0,3.58530688285828
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InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.394694894552231,233.457336425781,192.681793212891,125.639984130859,0.450839400291443,39.9939422607422,-0.0819263383746147,12.8542957305908,0.0403814539313316,12.5531721115112,61.3348121643066,67.0418167114258,0.402633428573608,8.86482810974121,84.8644485473633,9.99882507324219,4.09180212020874,0.48702672123909,3.0,4.68679809570312
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InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,0.33200541138649,762.849731445312,521.541320800781,259.215484619141,0.701174795627594,202.384262084961,-0.0246056411415339,33.0386695861816,0.0423162095248699,37.94189453125,407.196960449219,262.325836181641,0.287922322750092,17.05810546875,17.9070777893066,5.15584754943848,25.795166015625,0.11823546141386,3.0,3.50491809844971
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InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.432060778141022,174.930328369141,182.151016235352,138.571716308594,0.476378351449966,44.4430999755859,-0.101332977414131,21.1305847167969,0.0658842772245407,16.164758682251,58.4199714660645,43.5792961120605,0.429665774106979,6.559241771698,145.792404174805,15.0752372741699,6.77705907821655,0.259644895792007,0.0,10.0288095474243
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InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.2035903185606,340.584564208984,271.244842529297,69.3397216796875,0.334594696760178,23.616039276123,-0.0222538411617279,8.97875022888184,0.0263627637177706,18.4699306488037,92.3818054199219,201.905120849609,0.387785345315933,12.55006980896,0.0,1.30201923847198,3.05802392959595,0.107013434171677,1.0,2.22294759750366
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InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.494939833879471,140.554000854492,186.95849609375,183.212249755859,0.711411714553833,67.8198089599609,-0.129067793488503,31.4740772247314,0.0850258320569992,15.1219654083252,69.2065658569336,3.7462592124939,0.237448588013649,8.04203510284424,229.616744995117,6.55263566970825,11.650782585144,0.195751592516899,5.0,5.97143983840942
InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,0.436434596776962,304.575286865234,247.348587036133,191.55094909668,0.731441140174866,84.0716171264648,-0.0786268636584282,23.1646957397461,0.0527790412306786,32.3803443908691,108.561180114746,55.7976379394531,0.277091830968857,10.6616563796997,134.324249267578,7.45724153518677,10.166974067688,0.167824178934097,2.0,6.39312219619751
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,,,,,,,,,14.4047584533691,,,,8.47524166107178,,,,,1.0,
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InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.106540583074093,331.950622558594,316.100494384766,37.6934089660645,0.435424357652664,13.3356990814209,-0.0249828547239304,11.0418529510498,0.0312098432332277,17.603515625,111.834434509277,278.407104492188,0.77616161108017,15.0344839096069,21.8432884216309,16.9539222717285,3.90654015541077,0.123332180082798,1.0,0.0
InChI%3D1S%2FC4H8%2Fc1-4%282%293%2Fh1H2%2C2-3H3,0.201651781797409,264.656036376953,211.287689208984,53.3683624267578,0.216638594865799,14.1242589950562,-0.0157188531011343,7.43793439865112,0.028104156255722,12.3743438720703,55.9185638427734,157.919326782227,0.368415772914886,8.74565601348877,0.0,9.1530818939209,1.96849429607391,0.196872562170029,0.0,6.17570829391479
InChI%3D1S%2FC24H26FNO4%2Fc1-15%282%2926-21-6-4-3-5-20%2821%2924%2816-7-9-17%2825%2910-8-16%2922%2826%2912-11-18%2827%2913-19%2828%2914-23%2829%2930%2Fh3-12%2C15%2C18-19%2C27-28H%2C13-14H2%2C1-2H3%2C%28H%2C29%2C30%29,0.367988616228104,465.570678710938,429.862487792969,250.28742980957,1.59007966518402,170.232971191406,-0.0731776356697083,31.984920501709,0.0470262803137302,64.4416198730469,292.370941162109,179.575057983398,0.155744194984436,32.564380645752,214.579223632812,3.55276966094971,21.7545413970947,0.103899396955967,5.0,0.431309461593628
InChI%3D1S%2FC5H11N3O3%2Fc1-2-8%287-11%295%2810%296-3-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.327361315488815,255.324691772461,241.678009033203,117.620391845703,0.839886844158173,42.2608184814453,-0.0815185755491257,16.5209102630615,0.0459810271859169,21.8407230377197,86.8345260620117,124.0576171875,0.315409749746323,14.9632768630981,103.973709106445,8.81184387207031,5.93593645095825,0.189249560236931,4.0,0.428518325090408
InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.216416105628014,430.125854492188,359.712341308594,99.3480606079102,0.817210853099823,45.6067581176758,-0.0324533060193062,19.2606449127197,0.0419566668570042,30.2991027832031,165.129684448242,260.3642578125,0.331758260726929,19.1368980407715,28.9345264434814,5.02638864517212,8.84179878234863,0.101118057966232,0.0,0.629645228385925
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InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.665242314338684,290.461120605469,97.2340927124023,193.227020263672,0.150446519255638,56.1249389648438,-0.0988162085413933,4.93859386444092,0.0170025993138552,16.8939647674561,28.2427234649658,-95.992935180664,0.3819200694561,8.46603488922119,0.0,21.4370918273926,1.43446946144104,0.173232227563858,0.0,0.0
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InChI%3D1S%2FC6H9NO%2Fc1-2-7-5-3-4-6%287%298%2Fh2H%2C1%2C3-5H2,0.325116664171219,282.465637207031,226.990219116211,109.349716186523,0.432019084692001,36.7786750793457,-0.0481550022959709,10.8903799057007,0.0323790870606899,18.4631366729736,76.3458709716797,117.640495300293,0.437356561422348,12.7768630981445,53.8742980957031,18.9945125579834,3.66286969184875,0.322690218687057,2.0,1.88756012916565
InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,0.545016586780548,838.876281738281,433.045562744141,518.737670898438,1.15764808654785,493.725799560547,-0.0648698806762695,27.0720138549805,0.0284434668719769,66.5182418823242,412.16552734375,-85.6920852661133,0.121905036270618,34.9157600402832,112.906951904297,1.72197163105011,25.7666893005371,0.137503206729889,3.0,0.618373572826385
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InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.340048432350159,431.894348144531,312.358032226562,160.946441650391,0.724479794502258,76.1766662597656,-0.0373980030417442,24.4982795715332,0.0517600849270821,34.4151000976562,147.840438842773,151.411575317383,0.275504916906357,13.9848976135254,41.4101181030273,5.44468784332275,11.5951452255249,0.113046564161777,2.0,3.45363473892212
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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%29,0.39369210600853,481.082183837891,368.518188476562,239.288818359375,1.1685938835144,145.44140625,-0.0627260506153107,26.3172378540039,0.043298676609993,46.6262741088867,223.987930297852,129.229370117188,0.171673163771629,25.9757251739502,126.724792480469,2.81120753288269,15.9958009719849,0.139542371034622,5.0,1.20681536197662
InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.390579998493195,407.829071044922,265.052185058594,169.873107910156,0.597748756408691,73.8821105957031,-0.0324918106198311,18.4333477020264,0.0423827916383743,31.3215160369873,115.277900695801,95.1790618896484,0.226301282644272,13.118483543396,27.0962371826172,3.0726215839386,8.01712989807129,0.15037402510643,2.0,1.80966019630432
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%2C1H3,0.292746007442474,407.114807128906,318.36669921875,131.778091430664,0.660608291625977,59.3192253112793,-0.0378850884735584,18.166389465332,0.040356770157814,36.1751022338867,143.311126708984,186.588607788086,0.323779463768005,16.6248989105225,43.0300025939941,12.1585178375244,8.17750644683838,0.132862970232964,2.0,2.9744713306427
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.169517010450363,274.131561279297,249.444351196289,50.9162254333496,0.361607581377029,15.2932271957397,-0.0354896299540997,10.8523740768433,0.0361311547458172,13.1763439178467,74.9232482910156,198.528121948242,0.874144494533539,10.6616563796997,26.2290344238281,22.9279670715332,3.25962543487549,0.129341155290604,1.0,3.45930123329163
InChI%3D1S%2FC3H7NO%2Fc1-3%282%294-5%2Fh5H%2C1-2H3,0.426865786314011,272.233337402344,210.918212890625,157.090209960938,0.26458477973938,57.8105163574219,-0.0608818046748638,16.3896026611328,0.0445359461009502,11.8495512008667,77.6196823120117,53.8280143737793,0.577779710292816,7.65244913101196,95.7750854492188,28.3675765991211,6.03151178359985,0.53603196144104,0.0,25.0206451416016
InChI%3D1S%2FCH4N2O2%2Fc2-1-3%284%295%2Fh1-2H2,0.42181921005249,277.826965332031,173.252578735352,126.398643493652,0.329631209373474,37.8755073547363,-0.0681675672531128,16.4552326202393,0.0549146197736263,8.23117160797119,51.9153480529785,46.8539428710938,0.540284216403961,4.96882820129395,21.8242511749268,11.791298866272,4.93083095550537,0.258305698633194,1.0,7.28665971755981
InChI%3D1S%2FC9H19N3O2%2Fc1-3-5-7-10-9%2813%2912%2811-14%298-6-4-2%2Fh3-8H2%2C1-2H3%2C%28H%2C10%2C13%29,0.272840917110443,495.888977050781,402.800140380859,151.136627197266,0.813193082809448,83.7201309204102,-0.035317774862051,17.0891914367676,0.0308504365384579,33.4130668640137,223.125823974609,251.663528442383,0.298944383859634,23.7089328765869,58.0477867126465,5.81478691101074,9.4663314819336,0.211244091391563,3.0,1.30873835086823
InChI%3D1S%2FC6H6N2O3%2Fc7-5-3-4%288%2810%2911%291-2-6%285%299%2Fh1-3%2C9H%2C7H2,0.540097057819366,281.036956787109,162.596755981445,190.949066162109,0.450908094644547,67.5092468261719,-0.0819321423768997,17.7800235748291,0.0502905771136284,19.1667575836182,57.4854049682617,-28.3523082733154,0.365949690341949,7.15524196624756,72.5088729858398,10.3384571075439,6.28605365753174,0.222205117344856,1.0,5.25972652435303
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%2C1H3,0.457701236009598,473.761840820312,294.495849609375,248.555068969727,0.658579409122467,134.978057861328,-0.0644991025328636,19.0142440795898,0.0350137427449226,36.7091369628906,159.926239013672,45.9407768249512,0.236823976039886,13.0108633041382,69.2890777587891,9.55692577362061,10.3257026672363,0.161840945482254,2.0,0.427533090114594
InChI%3D1S%2FC12H12N2O2S%2Fc13-9-1-5-11%286-2-9%2917%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.411352932453156,423.392242431641,327.881652832031,229.127227783203,0.811871588230133,127.625900268555,-0.0685773268342018,27.6352806091309,0.0496137179434299,35.8255157470703,182.63298034668,98.754409790039,0.219285652041435,18.2744846343994,133.616638183594,5.20554733276367,15.3930969238281,0.149826481938362,4.0,0.150622010231018
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.249161750078201,289.972564697266,265.709136962891,88.174186706543,0.375367969274521,31.2033748626709,-0.0390196107327938,13.3298473358154,0.0376673489809036,14.5099296569824,94.030029296875,177.534942626953,0.780284762382507,10.9320697784424,63.9107513427734,23.3549251556396,4.71721076965332,0.421008199453354,1.0,14.3056344985962
InChI%3D1S%2FC6H4N4O3S%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,0.573525965213776,341.557983398438,180.101119995117,242.201522827148,0.577888906002045,102.282348632812,-0.0811360105872154,22.9884052276611,0.0544358529150486,24.2667579650879,76.0571823120117,-62.1004028320312,0.213544145226479,12.0112419128418,80.7446823120117,1.52645528316498,9.70806407928467,0.173348411917686,3.0,1.43376398086548
InChI%3D1S%2FC19H16ClNO4%2Fc1-11-15%2810-18%2822%2923%2916-9-14%2825-2%297-8-17%2816%2921%2811%2919%2824%2912-3-5-13%2820%296-4-12%2Fh3-9H%2C10H2%2C1-2H3%2C%28H%2C22%2C23%29,0.426429718732834,498.955261230469,371.375610351562,276.104949951172,1.08601319789886,178.772598266602,-0.0780474096536636,22.3966026306152,0.0345903858542442,51.9302749633789,240.45849609375,95.2706604003906,0.184134274721146,25.909725189209,148.525299072266,3.57636380195618,14.5013647079468,0.137058079242706,4.0,0.465511530637741
InChI%3D1S%2FC15H18N2%2Fc1-10-7-12%283-5-14%2810%2916%299-13-4-6-15%2817%2911%282%298-13%2Fh3-8H%2C9%2C16-17H2%2C1-2H3,0.39186155796051,549.688049316406,373.261108398438,240.515426635742,0.696015119552612,147.62272644043,-0.0437280721962452,21.9179153442383,0.0357099287211895,40.6022758483887,229.098892211914,132.745666503906,0.264067322015762,18.3577251434326,64.088493347168,7.71520519256592,13.4527015686035,0.108438834547997,2.0,1.76318359375
InChI%3D1S%2FC21H27N5O2S%2Fc1-14-4-5-15%2811-24-14%2910-16-12-25-20%2826-19%2816%2927%2923-8-9-29-13-17-6-7-18%2828-17%2921%282%2C3%2922%2Fh4-7%2C11-12H%2C8-10%2C13%2C22H2%2C1-3H3%2C%28H2%2C23%2C25%2C26%2C27%29,0.267223477363586,759.226684570312,623.827026367188,227.492599487305,1.83201134204865,193.668930053711,-0.0361870042979717,31.6011199951172,0.037120159715414,67.6345825195312,531.076232910156,396.334442138672,0.150902643799782,41.3854179382324,92.0929412841797,3.18877172470093,26.9026546478271,0.084744468331337,6.0,1.58976352214813
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%29,0.311030894517899,525.0419921875,401.448822021484,181.23161315918,0.789332330226898,105.600105285645,-0.0396997667849064,20.3028964996338,0.0348439663648605,34.4218940734863,233.916366577148,220.217208862305,0.255763560533524,17.7181053161621,57.6384086608887,9.60439491271973,11.8301000595093,0.164105772972107,3.0,3.36533975601196
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%2C1-4H3,0.488659143447876,323.468963623047,184.318542480469,176.142684936523,0.357748627662659,63.4926071166992,-0.0675965398550034,15.661153793335,0.0434475392103195,18.3647575378418,66.4396896362305,8.17587184906006,0.43228867650032,7.15524196624756,36.9922523498535,15.9913320541382,5.64523887634277,0.180824369192123,1.0,1.22832345962524
InChI%3D1S%2FC4H8N2O2%2Fc1-4%287%293-6%282%295-8%2Fh3H2%2C1-2H3,0.447647988796234,354.571197509766,221.724548339844,179.694381713867,0.326634734869003,72.1327209472656,-0.0509778670966625,8.33055686950684,0.0207527745515108,16.1783447265625,89.0044250488281,42.0301666259766,0.503872752189636,11.3216562271118,46.8477325439453,23.6052951812744,3.34404301643372,0.246145218610764,2.0,0.828280091285706
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InChI%3D1S%2FC9H11N3O%2Fc13-11-12-6-2-4-9%2812%298-3-1-5-10-7-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,0.25310280919075,400.208282470703,319.724487304688,108.345794677734,0.540369212627411,46.3796157836914,-0.0357274785637856,14.1121063232422,0.0329667963087559,27.2767238616943,136.864562988281,211.378707885742,0.364450335502625,14.9632768630981,27.8619995117188,10.154314994812,6.04097366333008,0.115846320986748,2.0,1.65554165840149
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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%29,0.132180988788605,367.613891601562,358.179290771484,54.555721282959,1.13499569892883,22.5170555114746,-0.0328132398426533,19.6263256072998,0.0475518777966499,37.0958595275879,147.833129882812,303.623565673828,0.225942447781563,25.1641407012939,45.1211242675781,0.798546552658081,8.10047149658203,0.143753379583359,4.0,3.32958483695984
InChI%3D1S%2FC4H7F3N2O%2Fc1-2-9%288-10%293-4%285%2C6%297%2Fh2-3H2%2C1H3,0.519272208213806,355.733612060547,171.011032104492,184.722595214844,0.405174076557159,65.7120361328125,-0.0744750201702118,5.84502506256104,0.0164309050887823,16.3805503845215,60.8343696594238,-13.7115631103516,0.200959533452988,12.879448890686,0.0,7.53839874267578,2.07927203178406,0.47878760099411,1.0,0.0
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%29,0.294144928455353,243.587768554688,263.815673828125,109.937637329102,0.936934113502502,41.0895538330078,-0.0855309218168259,16.0768756866455,0.0430146716535091,23.167516708374,98.6019821166992,153.878036499023,0.261501520872116,16.0564842224121,130.16552734375,8.8548002243042,6.00878524780273,0.195351764559746,5.0,0.878527581691742
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%29,0.359949588775635,404.00048828125,330.601318359375,185.922546386719,1.53679025173187,96.0334396362305,-0.079718217253685,26.6180744171143,0.0515330955386162,41.1020660400391,170.763473510742,144.678756713867,0.14510703086853,27.6799335479736,112.523361206055,2.62412714958191,13.7488708496094,0.167336493730545,7.0,0.0
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.667796075344086,321.574554443359,129.75373840332,260.830841064453,0.252900004386902,101.876510620117,-0.09565931558609,16.6651782989502,0.0426672697067261,19.9023780822754,50.6798095703125,-131.077117919922,0.46854367852211,4.53962087631226,69.0100173950195,13.4903717041016,6.50916147232056,0.286295801401138,0.0,11.5142116546631
InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.278877586126328,186.669342041016,234.251159667969,90.5912704467773,0.41878205537796,29.4278869628906,-0.0793200433254242,22.6898136138916,0.0698486790060997,9.55117225646973,76.0947113037109,143.659881591797,0.542436063289642,7.24682807922363,138.173080444336,18.6456928253174,7.37061405181885,0.454169511795044,2.0,21.6102066040039
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%29,0.2944475710392,360.992584228516,300.831329345703,125.545669555664,0.81933730840683,53.52978515625,-0.05172498524189,19.0710010528564,0.0447280257940292,34.4218940734863,128.267547607422,175.285659790039,0.252102106809616,17.7181053161621,65.3843994140625,12.1696081161499,8.13143539428711,0.161911249160767,3.0,3.06244611740112
InChI%3D1S%2FC14H15N3O2%2Fc1-14%282%299-7-8%283-4-11%289%2915-13%2814%2919%2910-5-6-12%2818%2917-16-10%2Fh3-4%2C7H%2C5-6H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C17%2C18%29,0.432777255773544,376.693511962891,290.371978759766,221.546798706055,0.83085423707962,113.413963317871,-0.0757680684328079,20.1468486785889,0.0393555574119091,38.2123107910156,148.646865844727,68.8251800537109,0.237119242548943,16.8516902923584,135.22526550293,8.00217056274414,10.3135499954224,0.149858996272087,4.0,3.28866648674011
InChI%3D1S%2FC21H28O5%2Fc1-19-7-5-13%2823%299-12%2819%293-4-14-15-6-8-21%2826%2C17%2825%2911-22%2920%2815%2C2%2910-16%2824%2918%2814%2919%2Fh5%2C7%2C9%2C14-16%2C18%2C22%2C24%2C26H%2C3-4%2C6%2C8%2C10-11H2%2C1-2H3,0.352949559688568,399.352203369141,396.940246582031,216.520812988281,1.44193518161774,132.827072143555,-0.0941168069839478,26.481294631958,0.0431670360267162,59.6402053833008,243.507369995117,180.419418334961,0.176106959581375,32.5257949829102,214.108856201172,3.45054459571838,16.2452430725098,0.0948407351970673,5.0,1.12876236438751
InChI%3D1S%2FC12H9N3O3S%2Fc16-12-7-3-1-2-4-8%287%2913-11%2814-12%299-5-6-10%2819-9%2915%2817%2918%2Fh1-6%2C11%2C13H%2C%28H%2C14%2C16%29,0.498852998018265,476.084136962891,324.862121582031,323.375061035156,0.671335279941559,209.623748779297,-0.0875994935631752,32.0848731994629,0.0494955740869045,35.0603446960449,210.587707519531,1.48704504966736,0.256904035806656,14.9216556549072,172.153060913086,23.2366809844971,20.7986068725586,0.163838446140289,2.0,6.87194204330444
InChI%3D1S%2FC16H14N4O3S%2Fc21-20%2822%2914-6-5-13%2824-14%2915-17-12-4-2-1-3-11%2812%2916%2818-15%2919-7-9-23-10-8-19%2Fh1-6H%2C7-10H2,0.401520103216171,611.028869628906,392.787170410156,263.520874023438,0.992788016796112,172.950866699219,-0.0501370020210743,23.2655754089355,0.0354491695761681,47.8678932189941,257.789398193359,129.266311645508,0.227870553731918,26.4701042175293,45.2791519165039,5.425217628479,15.2693843841553,0.101270936429501,4.0,0.99048352241516
InChI%3D1S%2FC2H5NO2%2Fc3-1-2%284%295%2Fh1%2C3H2%2C%28H%2C4%2C5%29,0.369411826133728,132.873962402344,166.098846435547,97.30419921875,0.578258097171783,25.6302223205566,-0.109323494136333,19.4197521209717,0.0737263783812523,9.5579652786255,43.7509422302246,68.7946548461914,0.360448062419891,5.76403522491455,130.529098510742,10.0085220336914,5.11522197723389,0.297341287136078,3.0,2.63697695732117
InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,0.349404484033585,307.447021484375,210.154907226562,112.864402770996,0.542309939861298,36.4573822021484,-0.0460689626634121,11.8501787185669,0.0366856642067432,19.0383434295654,67.8840942382812,97.290512084961,0.382344335317612,12.641655921936,15.5722856521606,1.67788457870483,3.82783651351929,0.249167785048485,2.0,0.893302917480469
InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,0.852740228176117,640.005859375,96.131980895996,556.673461914062,0.243228659033775,363.399475097656,-0.127754911780357,13.0719757080078,0.0200243052095175,42.2467918395996,62.7554817199707,-460.541473388672,0.097042717039585,5.71320676803589,12.7996015548706,5.79819583892822,8.53345680236816,0.136416077613831,0.0,0.0
InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.196308359503746,280.568084716797,225.490234375,55.0778617858887,0.240317568182945,15.4530906677246,-0.0265947785228491,7.8989405632019,0.0281533822417259,10.5227575302124,63.2653656005859,170.412368774414,0.565301597118378,8.17724227905273,0.0,4.37881994247437,2.21619081497192,0.138189539313316,1.0,4.37461805343628
InChI%3D1S%2FC6H18N3OP%2Fc1-7%282%2911%2810%2C8%283%294%299%285%296%2Fh1-6H3,0.24773308634758,409.388244628906,324.508331298828,106.865592956543,0.745613396167755,46.0990295410156,-0.0142498351633549,12.9427299499512,0.0300035066902637,30.2942733764648,139.984436035156,217.642730712891,0.265562266111374,34.0557250976562,21.9856834411621,5.83856773376465,5.5831561088562,0.275679409503937,4.0,0.0
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%29,0.195306822657585,355.810424804688,342.884735107422,83.2214431762695,1.25524711608887,35.4611740112305,-0.0492612607777119,22.5764408111572,0.0529831349849701,27.2971019744873,146.105316162109,259.663299560547,0.186314940452576,18.9028987884521,70.2957534790039,2.43093061447144,9.61996173858643,0.139759227633476,7.0,0.527428686618805
InChI%3D1S%2FC35H45Cl2NO6%2Fc1-33-14-12-26%2839%2920-24%2833%298-11-27-28-13-15-35%2843%2C34%2828%2C2%2921-29%2840%2932%2827%2933%2930%2841%2922-44-31%2842%295-3-4-23-6-9-25%2810-7-23%2938%2818-16-36%2919-17-37%2Fh6-7%2C9-10%2C12%2C14%2C20%2C27-29%2C32%2C40%2C43H%2C3-5%2C8%2C11%2C13%2C15-19%2C21-22H2%2C1-2H3,0.389859825372696,738.74072265625,560.234375,357.971618652344,2.04251456260681,328.691711425781,-0.0782977119088173,32.2988586425781,0.035176046192646,101.877685546875,514.410583496094,202.262756347656,0.117232657968998,56.804313659668,179.465286254883,0.794599413871765,29.6570072174072,0.078124113380909,7.0,0.235862210392952
InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,0.769979119300842,354.198089599609,106.925415039062,357.925445556641,0.234405711293221,166.381958007812,-0.128369942307472,14.9279670715332,0.0321134552359581,25.0,49.7043724060059,-251.000030517578,0.25131094455719,3.0,110.652786254883,13.900426864624,6.9392786026001,0.15365169942379,2.0,7.10807609558105
InChI%3D1S%2FC6H14N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh5-6%2C9-10H%2C3-4H2%2C1-2H3,0.269553273916245,292.084320068359,265.852264404297,98.106201171875,0.837011814117432,35.7065849304199,-0.0586869902908802,15.3041162490845,0.0420490726828575,24.5011024475098,96.7591857910156,167.746063232422,0.341551572084427,16.9228973388672,71.8741607666016,3.08345937728882,5.57006311416626,0.183410257101059,3.0,3.78556418418884
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%2C4-5H2,0.359223037958145,334.640258789062,221.204971313477,124.00870513916,0.367725133895874,42.8095016479492,-0.0267121251672506,12.9821529388428,0.0376061350107193,19.4211368560791,76.3629837036133,97.1962661743164,0.50793445110321,10.4988632202148,10.5734224319458,5.37060546875,4.48161649703979,0.222293540835381,1.0,4.14552688598633
InChI%3D1S%2FC5H10ClN3O3%2Fc6-1-2-7-5%2811%299%288-12%293-4-10%2Fh10H%2C1-4H2%2C%28H%2C7%2C11%29,0.430080145597458,300.353179931641,237.664794921875,179.349609375,0.780109047889709,74.7913665771484,-0.0967609733343124,20.8934860229492,0.0501025542616844,23.3539295196533,99.1096420288086,58.315185546875,0.288075983524323,14.2900695800781,116.661209106445,9.61517810821533,8.71288394927979,0.172683864831924,4.0,0.352993845939636
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.374754905700684,189.356582641602,190.112655639648,113.948356628418,0.583533763885498,34.6472511291504,-0.0872375518083572,14.9217748641968,0.049074936658144,12.6515512466431,57.805850982666,76.164306640625,0.349160969257355,9.56844902038574,114.704429626465,13.4438934326172,4.5371298789978,0.295053899288177,3.0,2.21769237518311
InChI%3D1S%2FC4H8O%2Fc1-2-4-3-5-4%2Fh4H%2C2-3H2%2C1H3,0.153021097183228,270.423980712891,261.775604248047,47.2941970825195,0.391803354024887,14.617208480835,-0.0481134876608849,11.9204893112183,0.0385689251124859,13.1763439178467,80.9069290161133,214.481399536133,0.805164992809296,10.6616563796997,38.6458206176758,31.1162624359131,3.68426322937012,0.17561212182045,1.0,3.10931634902954
InChI%3D1S%2FC18H18Cl2N2O3%2Fc1-24-15-7-6-11%288-16%2815%2925-12-4-2-3-5-12%2918%2823%2922-17-13%2819%299-21-10-14%2817%2920%2Fh6-10%2C12H%2C2-5H2%2C1H3%2C%28H%2C21%2C22%2C23%29,0.347248166799545,651.183776855469,475.834014892578,253.132171630859,1.33564949035645,184.524795532227,-0.0575366355478764,23.3917560577393,0.0320889465510845,55.3154449462891,346.866882324219,222.70182800293,0.169092744588852,31.6605548858643,77.7823791503906,1.40614628791809,17.0517997741699,0.1354059278965,3.0,0.408800065517426
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InChI%3D1S%2FC4H6N2O2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-2H%2C3-4H2,0.351857006549835,309.868469238281,214.313690185547,116.344352722168,0.363688945770264,38.4701957702637,-0.0443564839661121,12.3772573471069,0.0374321974813938,14.8447580337524,70.8645477294922,97.969337463379,0.481271296739578,8.77324199676514,20.789571762085,10.0054235458374,4.09263944625854,0.159382924437523,0.0,0.446101635694504
InChI%3D1S%2FC21H16%2Fc1-13-6-7-15-12-20-17-5-3-2-4-14%2817%298-9-18%2820%2919-11-10-16%2813%2921%2815%2919%2Fh2-9%2C12H%2C10-11H2%2C1H3,0.371609061956406,561.085754394531,352.581207275391,208.50456237793,0.4841148853302,116.98893737793,-0.0157787799835205,16.6223220825195,0.0296252779662609,47.6286888122559,197.82829284668,144.076644897461,0.0793948397040367,17.4913120269775,0.0,1.05866885185242,9.32654762268066,0.0817557126283646,0.0,1.15750634670258
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InChI%3D1S%2FC12H13N3O2%2Fc16-9-7-8%2813-1-2-13%2912%2817%2911%2815-5-6-15%2910%289%2914-3-4-14%2Fh7H%2C1-6H2,0.142020061612129,422.020751953125,425.763122558594,70.4758987426758,1.18058216571808,34.9728889465332,-0.0400286987423897,22.0101280212402,0.0443538837134838,34.692310333252,211.280288696289,355.287231445312,0.208648279309273,22.0676918029785,74.2182846069336,8.9606351852417,10.9222850799561,0.157172471284866,5.0,0.588200628757477
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.267310976982117,350.500427246094,296.094268798828,108.02571105957,0.663434684276581,43.655345916748,-0.0459427200257778,12.6512336730957,0.0313056372106075,25.0191020965576,119.657600402832,188.068542480469,0.343967795372009,18.178897857666,53.6195411682129,3.75179624557495,5.11261606216431,0.289350479841232,2.0,1.02826404571533
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,,,,,,,,,,29.5861721038818,,,,16.0738277435303,,,,,3.0,
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%2C3-4H2,0.523874640464783,363.941009521484,215.09228515625,236.663269042969,0.575672030448914,106.913948059082,-0.0784631669521332,12.2424793243408,0.0270997863262892,33.3183441162109,97.1691360473633,-21.5709934234619,0.230439200997353,16.1816558837891,87.8145523071289,7.92767715454102,5.53060817718506,0.273214757442474,3.0,0.0
InChI%3D1S%2FC2H6O%2Fc1-2-3%2Fh3H%2C2H2%2C1H3,0.279175788164139,235.969177246094,215.817398071289,83.5862503051758,0.315588355064392,25.026029586792,-0.0538201928138733,12.4927682876587,0.041725505143404,8.32275772094727,64.6165161132812,132.231155395508,0.904455125331879,6.559241771698,63.4344749450684,32.2230758666992,3.74038052558899,0.478992462158203,1.0,13.3195419311523
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%2C1H3,0.281341165304184,471.406982421875,433.367004394531,169.654891967773,1.83033883571625,102.305610656738,-0.0612692721188068,24.2611255645752,0.0402325801551342,52.9282379150391,261.329772949219,263.712097167969,0.153866082429886,32.8717613220215,131.61491394043,4.77630519866943,14.6299896240234,0.11800279468298,7.0,0.0
InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.327383369207382,390.069000244141,291.666168212891,141.962982177734,0.690434217453003,61.5592842102051,-0.040885329246521,23.7459373474121,0.0547609366476536,31.3215160369873,126.474960327148,149.703201293945,0.294637829065323,11.7984838485718,43.5601463317871,6.49099445343018,10.2969312667847,0.120897382497787,2.0,3.51963901519775
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%29,0.615082621574402,720.48193359375,412.798583984375,659.635803222656,2.21750807762146,707.416076660156,-0.12549002468586,54.9973678588867,0.051282737404108,103.355033874512,442.699401855469,-246.837173461914,0.0622641332447529,54.0569686889648,351.952423095703,1.48595154285431,58.981071472168,0.0515727698802948,20.0,0.0311079621315002
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%2C21-22H2,0.361684441566467,525.205688476562,394.316375732422,223.428833007812,0.971567511558533,138.022079467773,-0.0547003969550133,34.7972068786621,0.0563293844461441,48.0754814147949,243.587051391602,170.887557983398,0.198703557252884,17.264518737793,92.539535522461,3.78643989562988,21.4958076477051,0.122992366552353,3.0,4.76691722869873
InChI%3D1S%2FC5H9NO%2Fc7-6-5-3-1-2-4-5%2Fh7H%2C1-4H2,0.2638278901577,269.430938720703,255.602142333984,91.6021881103516,0.391520619392395,31.8046779632568,-0.0392029099166393,17.8175659179688,0.0513172373175621,16.7031364440918,88.7461700439453,163.999954223633,0.501497268676758,9.83886337280273,77.7733917236328,15.6388702392578,6.18633604049683,0.46529084444046,0.0,21.6774501800537
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.323941737413406,390.652923583984,302.250762939453,144.827209472656,0.81161642074585,64.7490539550781,-0.0457137227058411,25.1595115661621,0.0562754459679127,32.1235160827637,135.129653930664,157.423553466797,0.258128225803375,13.7144842147827,56.425048828125,3.6020872592926,11.2482633590698,0.103372484445572,2.0,3.1192102432251
InChI%3D1S%2FC13H11NO2%2Fc1-15-13-6-9-8-4-2-3-5-11%288%2916-12%289%297-10%2813%2914%2Fh2-7H%2C14H2%2C1H3,0.332747280597687,391.760681152344,297.414733886719,148.315551757812,0.793120682239532,66.1087341308594,-0.0461545921862125,20.3441009521484,0.0456421747803688,32.9187240600586,132.566757202148,149.099197387695,0.291956543922424,15.1972770690918,53.9695930480957,3.59190320968628,9.0679817199707,0.104474797844887,1.0,1.85357964038849
InChI%3D1S%2FC12H10N2O%2Fc15-13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.39017790555954,466.813018798828,284.672912597656,182.140121459961,0.464527577161789,85.0253829956055,-0.0285172313451767,16.7702236175537,0.0359249264001846,30.7899303436279,132.889022827148,102.532775878906,0.169691041111946,12.55006980896,0.0,7.42771863937378,7.82855892181396,0.0836502313613892,1.0,1.1621230840683
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.326712608337402,317.915649414062,242.187301635742,117.521354675293,0.616706669330597,42.2734489440918,-0.0460745841264725,19.2727336883545,0.0535787306725979,26.4679298400879,87.1168746948242,124.665954589844,0.329637408256531,9.61207008361816,41.7929992675781,6.80574464797974,6.93256902694702,0.135505944490433,2.0,4.05284881591797
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.284452795982361,263.304656982422,230.267150878906,91.5385360717773,0.366434782743454,29.4576206207275,-0.0404007509350777,12.5076036453247,0.0388669446110725,14.9431371688843,74.1012802124023,138.728622436523,0.520833790302277,9.83886337280273,58.5010185241699,15.8710479736328,4.02501821517944,0.483215779066086,0.0,13.5438785552979
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%2C1-4H3,0.393146485090256,674.665283203125,438.108551025391,283.826049804688,0.760806739330292,204.903839111328,-0.0263435393571854,20.8120861053467,0.0288282167166471,46.2578582763672,316.285705566406,154.282501220703,0.229445099830627,26.7821407318115,47.2692947387695,8.71026992797852,15.0249652862549,0.153807818889618,3.0,0.696534991264343
InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.373507589101791,231.91162109375,181.688125610352,108.320381164551,0.195454880595207,31.4138317108154,-0.0622591376304626,10.2734346389771,0.0354246012866497,6.98917198181152,52.6911010742188,73.3677368164062,0.971684873104095,5.33082818984985,58.0968856811523,56.4518661499023,2.97938346862793,0.373753756284714,1.0,11.0958242416382
InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,0.577633440494537,292.215362548828,141.061630249023,192.917541503906,0.170907467603683,64.4304428100586,-0.0742559060454369,15.5150270462036,0.0464550741016865,10.4373788833618,47.1116485595703,-51.8559150695801,0.477623552083969,5.32262086868286,41.7638092041016,24.0553379058838,5.18169593811035,0.753620386123657,0.0,31.4740562438965
InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.22734896838665,394.648254394531,347.151550292969,102.147727966309,0.704655528068542,45.8949012756348,-0.0414358265697956,16.1675281524658,0.0359838716685772,29.8862743377686,155.974945068359,245.003814697266,0.43388843536377,21.295726776123,54.6510314941406,11.8870973587036,7.26405906677246,0.229960754513741,2.0,6.26743412017822
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%29,0.382442027330399,571.42041015625,400.591339111328,248.078689575195,0.855477631092072,160.921203613281,-0.0354052484035492,21.5942821502686,0.0332900881767273,37.8910675048828,259.851593017578,152.512664794922,0.198432177305222,22.3889331817627,77.2496109008789,8.95703029632568,14.0075635910034,0.16689071059227,4.0,0.251927405595779
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.267757564783096,321.896850585938,240.602081298828,87.98046875,0.416214346885681,28.9088459014893,-0.0171237401664257,11.9526319503784,0.0363763459026814,22.5147228240967,79.0576477050781,152.621612548828,0.493833303451538,14.0052766799927,6.68570184707642,3.30162215232849,3.92742609977722,0.11196544021368,1.0,1.45146632194519
InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,0.257508277893066,350.688629150391,332.605651855469,115.353080749512,0.979050934314728,51.6734199523926,-0.0606365650892258,17.5882987976074,0.0392632149159908,32.329517364502,148.993606567383,217.252563476562,0.260506629943848,19.82448387146,97.2701034545898,4.25846767425537,7.87883234024048,0.202409699559212,1.0,1.06940603256226
InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.385706603527069,254.761581420898,221.05126953125,138.795135498047,0.611973166465759,49.9449310302734,-0.0729054287075996,22.9290103912354,0.0637188777327538,16.61155128479,79.5445022583008,82.2561264038086,0.335732817649841,9.27044868469238,105.084823608398,9.436993598938,8.25092124938965,0.23456983268261,3.0,1.94012594223022
InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.404990583658218,398.006103515625,260.291107177734,177.166015625,0.499683231115341,77.5025329589844,-0.0421379618346691,11.0460147857666,0.0252505112439394,20.0739307403564,113.866188049316,83.1250839233398,0.359111726284027,15.4240703582764,39.4510078430176,2.1374626159668,4.83215808868408,0.431778222322464,3.0,2.77008390426636
InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,,,,,,,,,,33.9739303588867,,,,18.364070892334,,,,,3.0,
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%29,0.476738303899765,401.970336914062,333.371856689453,303.731658935547,1.38957190513611,193.508514404297,-0.102803699672222,25.7650871276855,0.0404409728944302,55.2942733764648,212.392395019531,29.6402072906494,0.135113060474396,25.2497253417969,235.133193969727,2.71274590492249,16.4150295257568,0.11162219196558,6.0,0.547617316246033
InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.339697539806366,249.785995483398,232.450042724609,119.585662841797,0.709917604923248,42.0984230041504,-0.0859099105000496,17.8673248291016,0.0507542937994003,18.3139305114746,81.8307113647461,112.864372253418,0.365571349859238,12.55006980896,102.249702453613,9.8384485244751,6.28993606567383,0.195593938231468,3.0,3.80770587921143
InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,0.287531971931458,387.097595214844,331.402038574219,133.744506835938,0.942354381084442,62.2107925415039,-0.0457586608827114,24.7891960144043,0.0532933063805103,32.1947212219238,154.150497436523,197.657516479492,0.210286468267441,17.3052768707275,78.048942565918,6.89330720901489,11.5306091308594,0.143205851316452,5.0,5.55351591110229
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.811050951480865,264.560455322266,53.8984069824219,231.355255126953,0.0680958852171898,65.9949340820312,-0.0974323302507401,8.75382328033447,0.0306878555566072,8.96679306030273,15.3747186660767,-177.456848144531,0.333333343267441,2.35320711135864,20.6932125091553,22.7199974060059,2.49706029891968,0.712559044361115,0.0,14.745135307312
InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,0.432237148284912,515.544067382812,366.281768798828,278.849853515625,1.16467380523682,179.89485168457,-0.0741283223032951,29.0126132965088,0.0449716225266457,50.0034828186035,236.299942016602,87.4319152832031,0.192262098193169,26.7405185699463,129.587509155273,7.16730690002441,18.7169532775879,0.10226733237505,5.0,2.07006216049194
InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,,,,,,,,,,22.168758392334,,,,11.6472415924072,,,,,4.0,
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InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,0.316319644451141,470.043273925781,420.637420654297,194.617095947266,1.82414591312408,119.739044189453,-0.0682295933365822,18.8816452026367,0.0306891612708569,61.6774101257324,258.799072265625,226.02033996582,0.115610256791115,41.076587677002,145.21125793457,0.253518551588058,11.6170177459717,0.110600642859936,8.0,0.184346780180931
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.34395158290863,260.134246826172,211.797668457031,111.040802001953,0.226449608802795,35.8482437133789,-0.0631359368562698,16.9699287414551,0.0525647662580013,8.38037872314453,68.3764343261719,100.756866455078,0.745722830295563,3.93962097167969,62.7042274475098,46.7599716186523,5.47854566574097,0.416630834341049,1.0,28.2096347808838
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.483124136924744,355.120635986328,183.553283691406,171.567352294922,0.179365277290344,60.9271049499512,-0.0443260036408901,10.4660749435425,0.0294718872755766,12.5539646148682,65.1835556030273,11.9859285354614,0.377663969993591,5.88603496551514,0.0,24.2228965759277,3.71671915054321,0.187073335051537,0.0,3.2416455745697
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,,,,,,,,,,25.5935516357422,,,,13.7644491195679,,,,,2.0,
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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%29,0.520270168781281,510.931396484375,280.214294433594,303.894287109375,0.879346549510956,177.507247924805,-0.0806966200470924,21.6093978881836,0.0369955152273178,37.7413101196289,163.675567626953,-23.6799831390381,0.170876055955887,21.1786918640137,73.1771850585938,1.98288989067078,12.6222343444824,0.227331206202507,4.0,0.0
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InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.613016784191132,238.665679931641,92.359619140625,146.306060791016,0.13284270465374,34.9182357788086,-0.105217486619949,4.83842754364014,0.0202728249132633,10.5471715927124,22.0430717468262,-53.9464454650879,0.5,5.21282815933228,0.0,36.5765151977539,1.15476655960083,0.198054999113083,0.0,0.336342394351959
InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,0.334694504737854,296.883422851562,329.082550048828,165.551193237305,1.1684238910675,81.88720703125,-0.0941616594791412,25.2626495361328,0.0510734468698502,36.2251014709473,162.775329589844,163.531356811523,0.198576733469963,19.1368980407715,197.75032043457,4.09439373016357,12.4957590103149,0.125235885381699,5.0,0.944731712341309
InChI%3D1S%2FC14H8O5%2Fc15-8-5-9%2816%2914%2819%2911-10%288%2912%2817%296-3-1-2-4-7%286%2913%2811%2918%2Fh1-5%2C15-16%2C19H,0.449281543493271,252.239776611328,255.711441040039,208.611907958984,1.03118658065796,96.863380432129,-0.118575140833855,26.94114112854,0.0580223686993122,33.9843444824219,118.732788085938,47.0995330810547,0.192016020417213,10.6616563796997,212.083557128906,6.44724178314209,12.5094003677368,0.116388998925686,2.0,0.831648468971252
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%29,0.330725699663162,372.567749023438,296.776519775391,146.653793334961,0.77187979221344,65.0307388305664,-0.0465104840695858,21.4765663146973,0.0484327897429466,30.4279308319092,131.599700927734,150.122711181641,0.241165667772293,14.8920698165894,70.862548828125,7.40123796463013,9.52336025238037,0.164234414696693,4.0,4.21814680099487
InChI%3D1S%2FC17H23N3O%2Fc1-19%282%2912-13-20%2817-6-4-5-11-18-17%2914-15-7-9-16%2821-3%2910-8-15%2Fh4-11H%2C12-14H2%2C1-3H3,0.208496034145355,570.843688964844,482.252868652344,127.033866882324,1.1971161365509,77.4000473022461,-0.0249217860400677,25.4527606964111,0.041774682700634,49.3582382202148,293.830261230469,355.218994140625,0.230522707104683,32.3397598266602,38.4430160522461,4.51673698425293,15.5080289840698,0.0719977170228958,3.0,0.283028870820999
InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,0.599479079246521,512.77197265625,205.375930786133,307.396057128906,0.287226498126984,157.624099731445,-0.0644820258021355,13.7430238723755,0.0268014315515757,33.8407592773438,105.311019897461,-102.020141601562,0.181747555732727,8.23924160003662,0.0,12.9360504150391,7.04703760147095,0.114832863211632,0.0,0.216680318117142
InChI%3D1S%2FC18H25NO6%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%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,0.251256138086319,484.177673339844,465.296905517578,156.139785766602,1.87337410449982,97.030990600586,-0.0551882609724998,25.9936428070068,0.0418283045291901,54.2618255615234,289.152557373047,309.157104492188,0.156761556863785,35.0581741333008,137.259017944336,4.64743137359619,16.1534042358398,0.118500828742981,7.0,0.0
InChI%3D1S%2FC5H8N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-2H%2C3-5H2,0.330008000135422,356.502685546875,238.853942871094,117.648742675781,0.312689304351807,41.9420928955078,-0.0321276374161243,10.2896089553833,0.0288626421242952,17.136344909668,85.1520767211914,121.205207824707,0.340375989675522,10.3636560440063,0.0,2.99744534492493,3.66827344894409,0.125258550047874,1.0,3.4803454875946
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%2C1-3H3,0.310721009969711,668.260620117188,488.583251953125,220.249099731445,1.01335895061493,156.119674682617,-0.0351178869605064,23.7884521484375,0.0335600525140762,45.841480255127,346.323608398438,268.334136962891,0.223976761102676,23.7945194244385,40.571720123291,1.25020635128021,16.862024307251,0.199655324220657,2.0,0.0376733429729939
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.352358788251877,252.091644287109,226.226150512695,123.081687927246,0.685615122318268,42.9933967590332,-0.076829619705677,22.8656826019287,0.0654599741101265,19.3295516967773,79.0225677490234,103.144470214844,0.258414387702942,8.61044883728027,97.2162017822266,8.54420375823975,7.9871621131897,0.230724766850471,4.0,1.94460344314575
InChI%3D1S%2FC39H41N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H-%2C43%2C44%2C45%2C46%2C47%2C48%29%2Fp%2B1,0.368428081274033,1052.58862304688,686.126220703125,400.252410888672,2.16845679283142,434.825653076172,-0.038114856928587,33.5563621520996,0.0308882743120193,110.557304382324,745.392883300781,285.873809814453,0.109853610396385,64.8066940307617,33.7900123596191,0.232952818274498,36.4549140930176,0.0858671367168427,8.0,0.138116896152496
InChI%3D1S%2FC18H25NO7%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2925-9-13-4-6-19%2824%297-5-14%2815%2813%2919%2926-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,,,,,,,,,,55.0638236999512,,,,35.3561744689941,,,,,6.0,
InChI%3D1S%2FC20H14N2O10S3%2Fc23-16-7-5-11-9-12%2833%2824%2C25%2926%2910-18%2835%2830%2C31%2932%2919%2811%2920%2816%2922-21-15-6-8-17%2834%2827%2C28%2929%2914-4-2-1-3-13%2814%2915%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,0.569148302078247,547.95751953125,350.257476806641,462.684631347656,1.33641588687897,376.135833740234,-0.101971708238125,48.7274742126465,0.0599396601319313,63.4551010131836,284.739044189453,-112.42716217041,0.0923783257603645,36.3508987426758,264.984619140625,4.04095458984375,39.6126136779785,0.0952768325805664,12.0,0.0383130870759487
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InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.280421853065491,454.137329101562,348.976715087891,135.997314453125,1.04483699798584,65.9551696777344,-0.038045234978199,16.6455955505371,0.0343226529657841,32.4286880493164,169.244644165039,212.979400634766,0.18077327311039,22.5313129425049,30.8366947174072,2.28941130638123,8.07268142700195,0.120288386940956,5.0,0.0
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InChI%3D1S%2FC16H12ClNO2%2Fc1-2-16%2820-15%2818%2919%2C12-6-4-3-5-7-12%2913-8-10-14%2817%2911-9-13%2Fh1%2C3-11H%2C%28H2%2C18%2C19%29,0.545154809951782,616.495849609375,333.564086914062,399.793365478516,0.747929096221924,293.191467285156,-0.0661526694893837,38.0500679016113,0.0518847443163395,41.0455169677734,244.621719360352,-66.2292709350586,0.198138728737831,15.4544839859009,116.861602783203,1.55176067352295,27.9043006896973,0.168767645955086,3.0,1.21011340618134
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InChI%3D1S%2FC4H10O3%2Fc5-1-3-7-4-2-6%2Fh5-6H%2C1-4H2,0.229227438569069,231.836288452148,312.272064208984,92.8695755004883,0.896206140518188,37.6253318786621,-0.089909665286541,30.836296081543,0.0761123821139336,16.1139297485352,126.514404296875,219.402481079102,0.338318467140198,12.8480701446533,173.30534362793,11.9376726150513,12.4930667877197,0.180464118719101,3.0,6.53928232192993
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.369284301996231,220.19677734375,220.230392456055,128.94499206543,0.671728909015656,45.0244140625,-0.085769273340702,18.5080413818359,0.0530049987137318,22.7851371765137,76.8990325927734,91.2854080200195,0.338392823934555,11.158863067627,128.978591918945,11.8632001876831,6.46255207061768,0.205735564231873,2.0,4.37834310531616
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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%29,0.316671669483185,579.603698730469,443.194854736328,205.387725830078,0.745389640331268,133.210906982422,-0.0368030220270157,21.8354091644287,0.0336663499474525,28.9723091125488,287.448455810547,237.807113647461,0.319197446107864,17.4476909637451,68.9788589477539,9.89942455291748,14.1620664596558,0.200870364904404,2.0,2.31514883041382
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InChI%3D1S%2FC11H10N6O5%2Fc1-5%2818%2912-10-14-9%2815-11%2816-10%2913-6%282%2919%297-3-4-8%2822-7%2917%2820%2921%2Fh3-4H%2C1-2H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%2C18%2C19%29,,,,,,,,,,36.6379318237305,,,,20.7040691375732,,,,,7.0,
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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%2918,0.347251892089844,477.717407226562,366.043243408203,194.729339599609,0.942826986312866,109.198883056641,-0.0485703833401203,15.8642168045044,0.0282899290323257,33.6631011962891,205.267028808594,171.313903808594,0.216043516993523,21.0528984069824,83.0551834106445,1.13824474811554,8.89621829986572,0.203545659780502,4.0,0.153629675507545
InChI%3D1S%2FC12H12N2O3%2Fc1-3-14-6-9%2812%2816%2917%2910%2815%298-5-4-7%282%2913-11%288%2914%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C16%2C17%29,0.314306765794754,322.430603027344,313.292846679688,143.606582641602,1.06142520904541,65.6137619018555,-0.0701021030545235,17.6839790344238,0.0387043170630932,35.0611038208008,143.143310546875,169.686264038086,0.213853999972343,20.5208988189697,134.468826293945,4.77481031417847,8.07979965209961,0.174916356801987,5.0,0.660106062889099
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,,,,,,,,,,26.0267581939697,,,,12.0112419128418,,,,,3.0,
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.522581934928894,326.882049560547,219.304992675781,240.051284790039,0.783164143562317,110.269058227539,-0.093597561120987,25.6953868865967,0.0559378191828728,26.490758895874,100.739128112793,-20.7462844848633,0.211434304714203,13.9892416000366,132.474212646484,7.44848299026489,11.803337097168,0.209901332855225,5.0,1.41923952102661
InChI%3D1S%2FC5H11Cl2N%2Fc1-8%284-2-6%295-3-7%2Fh2-5H2%2C1H3,0.42659455537796,333.553039550781,194.503662109375,144.704238891602,0.378265589475632,49.0848236083984,-0.0725718513131142,8.9067153930664,0.0262573920190334,21.5947227478027,65.977180480957,49.7994155883789,0.458673775196075,14.8452768325806,5.65486669540405,2.59373903274536,3.02122807502747,0.0936203524470329,1.0,0.194319427013397
InChI%3D1S%2FC4H10N2O3%2Fc7-3-1-6%285-9%292-4-8%2Fh7-8H%2C1-4H2,0.298049777746201,223.975723266602,230.183639526367,97.7365341186523,0.756049811840057,32.0497817993164,-0.0846254304051399,19.2703132629395,0.0587652549147606,18.3139305114746,75.4818572998047,132.447113037109,0.366119414567947,12.55006980896,103.944450378418,7.60103893280029,6.31912469863892,0.194774657487869,3.0,7.78171920776367
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%29,0.216436430811882,574.913879394531,518.054138183594,143.097244262695,1.53015875816345,94.6089324951172,-0.0401061214506626,20.5603103637695,0.0310977343469858,44.5110664367676,342.51220703125,374.956878662109,0.166259571909904,36.6909332275391,86.2374877929688,0.677088379859924,13.5934772491455,0.140999615192413,6.0,0.0
InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,0.351746797561646,292.154083251953,252.591583251953,137.057998657227,0.807295322418213,53.4045867919922,-0.0792604237794876,20.0127983093262,0.0513610169291496,23.167516708374,98.4221954345703,115.533584594727,0.315609008073807,14.7364835739136,97.4954986572266,7.84668684005737,7.79797792434692,0.168862283229828,3.0,2.48042464256287
InChI%3D1S%2FC21H30O3%2Fc1-13%2822%2924-15-8-10-20%282%2914%2812-15%294-5-16-17-6-7-19%2823%2921%2817%2C3%2911-9-18%2816%2920%2Fh4%2C15-18H%2C5-12H2%2C1-3H3,0.382993042469025,562.707702636719,357.316558837891,221.796142578125,0.532001614570618,128.444961547852,-0.0382653176784515,19.8141613006592,0.0342146903276443,20.7615165710449,206.926559448242,135.520416259766,0.293639183044434,13.118483543396,16.4050045013428,2.94910001754761,11.4746332168579,0.163795292377472,2.0,2.579922914505
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,,,,,,,,,,34.1111717224121,,,,9.88482761383057,,,,,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%2C17H2,0.570268034934998,420.0205078125,211.562408447266,280.750061035156,0.565217971801758,138.216751098633,-0.077862337231636,16.5780849456787,0.0336739085614681,38.1115493774414,104.154815673828,-69.1876525878906,0.228440493345261,11.4884490966797,72.2919769287109,4.0234203338623,8.1615982055664,0.148967191576958,3.0,0.84326708316803
InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.442176997661591,214.304824829102,172.492584228516,136.731994628906,0.489431798458099,42.280891418457,-0.087950736284256,20.2346820831299,0.0654368549585342,15.6091718673706,53.3389434814453,35.7605857849121,0.39274725317955,9.29282760620117,94.9197540283203,14.5852346420288,6.25706100463867,0.250124216079712,2.0,9.56147384643555
InChI%3D1S%2FC9H16ClN3O7%2Fc10-1-2-13%2812-19%299%2818%2911-5-7%2816%296%2815%294%283-14%2920-8%285%2917%2Fh4-8%2C14-17H%2C1-3H2%2C%28H%2C11%2C18%29,0.453271627426147,300.213104248047,297.752044677734,246.854843139648,1.55297935009003,134.438842773438,-0.119320422410965,35.4834289550781,0.0651542022824287,37.6026878356934,162.157806396484,50.8971977233887,0.138348758220673,22.7653121948242,244.393768310547,3.65239453315735,19.3245182037354,0.083375409245491,8.0,0.141590386629105
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.349846035242081,328.497009277344,251.919540405273,135.557189941406,0.377149969339371,52.5252571105957,-0.0548364594578743,18.6388072967529,0.0481030382215977,16.6963443756104,97.6129608154297,116.362342834473,0.513765335083008,9.70365619659424,58.9797286987305,30.3017425537109,7.2221040725708,0.245679840445518,1.0,12.3466272354126
InChI%3D1S%2FC3H5N3O%2Fc1-2-6%283-4%295-7%2Fh2H2%2C1H3,0.360771626234055,342.574920654297,244.249542236328,137.851043701172,0.560109078884125,52.672966003418,-0.0424454659223557,19.0577659606934,0.0498763062059879,25.0699291229248,93.3278884887695,106.398483276367,0.425906836986542,10.9320697784424,39.5256767272949,8.42989349365234,7.28198385238647,0.242122560739517,1.0,4.77777242660522
InChI%3D1S%2FC3H8N2O%2Fc1-3-5%282%294-6%2Fh3H2%2C1-2H3,0.242888510227203,306.71142578125,232.214752197266,74.4966812133789,0.26244729757309,22.8489856719971,-0.0249207317829132,7.55801868438721,0.0246421173214912,13.6163444519043,71.2229156494141,157.718063354492,0.479591101408005,10.3636560440063,0.0,1.94926714897156,2.31813073158264,0.128855422139168,1.0,2.6424560546875
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%29,0.365339130163193,690.291015625,470.594543457031,270.895233154297,0.883367240428925,200.866058349609,-0.0312582552433014,14.543966293335,0.0196145195513964,38.9811019897461,348.941040039062,199.699310302734,0.237873703241348,19.0188980102539,51.1987571716309,5.79886341094971,10.7842025756836,0.190481677651405,2.0,0.179711759090424
InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-10-9-3-1-2-4-11%289%2914-12%2810%297-8%2Fh1-7H%2C13H2,0.353314280509949,382.509765625,286.182525634766,156.354736328125,0.595066130161285,69.1927947998047,-0.0511041544377804,21.6391925811768,0.0488980114459991,29.023136138916,126.646438598633,129.82780456543,0.335337489843369,11.0948629379272,60.027515411377,7.47767400741577,9.5761489868164,0.134866386651993,1.0,3.90841221809387
InChI%3D1S%2FC2H6N2O2%2Fc1-3%282%294%285%296%2Fh1-2H3,0.335925161838531,293.520324707031,194.919464111328,98.6008682250977,0.252124011516571,28.9413585662842,-0.0392622388899326,7.4067907333374,0.0252343378961086,11.3247575759888,57.2128257751465,96.3185958862305,0.405615746974945,8.47524166107178,0.0,3.93035578727722,2.17404365539551,0.281850904226303,1.0,1.29498624801636
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%2C1-4H3,0.312736630439758,624.522094726562,473.713012695312,215.561340332031,1.14934861660004,148.580902099609,-0.0453962162137032,26.3633899688721,0.038248036056757,50.0242385864258,326.518218994141,258.151672363281,0.204955026507378,35.6897621154785,64.7522659301758,2.27054882049561,18.1716079711914,0.182491928339005,3.0,5.00848245620728
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%2C1-3H3,0.331681579351425,662.768371582031,455.301605224609,225.962875366211,0.95236223936081,153.940490722656,-0.0175798591226339,22.7964172363281,0.0334619209170341,47.5914459228516,310.180816650391,229.338714599609,0.254213362932205,29.2665538787842,18.4961261749268,0.0,15.5303897857666,0.0930694490671158,3.0,0.0
InChI%3D1S%2FC6H11N3O3%2Fc1-3-9%288-12%296%2811%297-4-5%282%2910%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C11%29,0.38926637172699,303.664947509766,248.759780883789,158.553283691406,0.702989459037781,64.5808258056641,-0.0748733431100845,14.2899341583252,0.0350834168493748,23.6007232666016,101.323112487793,90.2064971923828,0.290560126304626,15.9212770462036,103.648109436035,7.27356910705566,5.82047700881958,0.205271109938622,4.0,0.34859699010849
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%2B1,0.361327677965164,343.020263671875,328.391571044922,185.786911010742,1.22484743595123,95.5276260375977,-0.0714516788721085,36.6642456054688,0.0713064596056938,35.0678939819336,168.851867675781,142.60466003418,0.190218016505241,18.3141040802002,171.158218383789,3.01737666130066,18.8519649505615,0.114248722791672,4.0,5.02197504043579
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.625608503818512,285.765869140625,106.988311767578,178.777572631836,0.0493191219866276,51.0885276794434,-0.0412061475217342,7.04686069488525,0.0246595609933138,7.88000011444092,30.5736083984375,-71.7892532348633,0.5,0.839999973773956,0.0,42.0889625549316,2.01375246047974,0.5,0.0,11.1642713546753
InChI%3D1S%2FC37H36N2O6S2%2Fc1-3-38%2826-28-10-8-14-35%2824-28%2946%2840%2C41%2942%2933-20-16-31%2817-21-33%2937%2830-12-6-5-7-13-30%2932-18-22-34%2823-19-32%2939%284-2%2927-29-11-9-15-36%2825-29%2947%2843%2C44%2945%2Fh5-25H%2C3-4%2C26-27H2%2C1-2H3%2C%28H-%2C40%2C41%2C42%2C43%2C44%2C45%29%2Fp%2B1,0.453919261693954,1055.45983886719,630.837036132812,524.371337890625,1.77147924900055,605.758117675781,-0.0491011403501034,41.7981567382812,0.0361823551356792,102.603340148926,728.748168945312,106.465690612793,0.113147720694542,57.3606605529785,99.7485122680664,0.13996396958828,48.2855796813965,0.0908816307783127,7.0,0.0182728357613087
InChI%3D1S%2FC20H14N2O10S3%2Fc23-20-18%2835%2830%2C31%2932%2910-11-9-12%2833%2824%2C25%2926%295-6-13%2811%2919%2820%2922-21-16-7-8-17%2834%2827%2C28%2929%2915-4-2-1-3-14%2815%2916%2Fh1-10%2C21H%2C%28H%2C24%2C25%2C26%29%28H%2C27%2C28%2C29%29%28H%2C30%2C31%2C32%29,0.681829750537872,661.8681640625,293.671691894531,629.330078125,0.99862790107727,580.872802734375,-0.122247621417046,31.8681831359863,0.0345266759395599,63.4551010131836,271.059509277344,-335.658386230469,0.0908154621720314,36.3508987426758,261.133605957031,9.4969720840454,29.4143905639648,0.0951677933335304,12.0,0.13394233584404
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.365184009075165,416.050354003906,315.771209716797,181.650436401367,0.862281918525696,90.3568649291992,-0.0732816159725189,21.9743347167969,0.0441764742136002,34.115894317627,157.071441650391,134.120788574219,0.222961068153381,30.232105255127,81.3713150024414,3.94949984550476,10.9305095672607,0.242115512490273,4.0,5.4329047203064
InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.371045917272568,386.795196533203,274.58642578125,161.989837646484,0.617459833621979,70.7209243774414,-0.0554211735725403,18.1188087463379,0.0415020473301411,25.8719291687012,119.877914428711,112.596580505371,0.321401596069336,14.7640695571899,49.7810554504395,7.99985551834106,7.91024208068848,0.162219822406769,0.0,0.9182870388031
InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,0.397728472948074,411.273712158203,323.512542724609,213.641418457031,1.06068336963654,114.758331298828,-0.0684537589550018,27.4696350097656,0.0511392243206501,34.0115165710449,173.77604675293,109.871124267578,0.223942279815674,21.2084846496582,125.880256652832,4.73219537734985,14.7554235458374,0.168795615434647,5.0,1.08291244506836
InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.315162509679794,297.333465576172,223.775054931641,102.981376647949,0.409056901931763,33.6498260498047,-0.0390053726732731,13.4700269699097,0.0412234477698803,19.4211368560791,73.1199417114258,120.793678283691,0.505981922149658,9.17886257171631,29.4229793548584,14.8874959945679,4.40141773223877,0.207780539989471,1.0,3.35546779632568
InChI%3D1S%2FC4H8N2O2%2Fc7-4-1-2-6%283-4%295-8%2Fh4%2C7H%2C1-3H2,0.39346569776535,306.279296875,214.738586425781,139.303359985352,0.419799655675888,49.3192367553711,-0.0754176154732704,11.1956157684326,0.0316222831606865,16.1783447265625,76.0264739990234,75.4352264404297,0.564998209476471,10.3636560440063,47.7626647949219,18.761531829834,3.9637176990509,0.303674966096878,2.0,4.42038631439209
InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.305248290300369,265.070465087891,261.143005371094,114.736610412598,1.04113876819611,43.1271514892578,-0.079609788954258,19.9744491577148,0.0531405508518219,25.3031024932861,98.1583251953125,146.406387329102,0.262275755405426,16.9228973388672,110.809143066406,6.78960800170898,7.50798797607422,0.140327051281929,4.0,0.260763019323349
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%29,0.387350291013718,477.614807128906,350.887878417969,221.850311279297,0.631391584873199,127.062141418457,-0.0453017763793468,25.2892417907715,0.044154979288578,36.9703102111816,200.966888427734,129.037582397461,0.337852209806442,15.5316905975342,95.1233978271484,12.200249671936,14.4841146469116,0.21260978281498,2.0,8.01923561096191
InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,0.401794970035553,813.220031738281,538.327392578125,361.577087402344,1.09197580814362,325.384857177734,-0.0393767282366753,28.5208358764648,0.0316931791603565,49.9838600158691,484.443206787109,176.750274658203,0.170793071389198,27.6121406555176,86.6844329833984,1.05062246322632,25.6660270690918,0.161237567663193,4.0,1.88123118877411
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.273009449243546,329.796234130859,239.758758544922,90.0374908447266,0.320830166339874,29.6940269470215,-0.016327140852809,10.6135520935059,0.0321821495890617,20.7479305267334,79.0715408325195,149.721267700195,0.139904662966728,10.9320697784424,0.0,4.71219968795776,3.50030946731567,0.140554934740067,0.0,2.75489544868469
InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,0.75333571434021,158.2119140625,70.2232360839844,214.468292236328,0.211803808808327,61.0573043823242,-0.14242148399353,15.0758457183838,0.0529550202190876,10.8175859451294,19.9919605255127,-144.245056152344,0.382776528596878,3.98441410064697,126.479614257812,13.026743888855,4.29196548461914,0.354477733373642,2.0,8.27170276641846
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.34082418680191,256.701690673828,169.211547851562,87.4901504516602,0.221647158265114,22.458869934082,-0.0296481158584356,9.49175930023193,0.036975834518671,11.0407581329346,43.4368896484375,81.7213973999023,0.293559193611145,6.559241771698,0.0,6.96095895767212,2.4365508556366,0.181896656751633,0.0,4.86492729187012
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%2C2-3H3,0.318117499351501,642.796447753906,493.824188232422,230.38298034668,1.06240117549896,166.845016479492,-0.0521260350942612,21.7928791046143,0.0300920493900776,59.7962036132812,357.631042480469,263.441223144531,0.189779549837112,34.4417953491211,81.4107284545898,0.805301189422607,15.7825593948364,0.166522175073624,3.0,0.534163534641266
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.42260354757309,492.069305419922,303.684814453125,222.270645141602,0.58519458770752,116.904457092285,-0.0454792156815529,23.0572242736816,0.0438387431204319,31.869930267334,159.724670410156,81.4141616821289,0.305756390094757,12.6080703735352,33.8861503601074,4.3363823890686,12.1270732879639,0.122446238994598,1.0,3.69475102424622
InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.820542931556702,287.282836914062,57.3340644836426,262.152191162109,0.138414978981018,83.7540283203125,-0.123715706169605,12.8665266036987,0.0402725525200367,10.2177934646606,18.3174457550049,-204.818130493164,0.216338753700256,5.54220676422119,32.2034187316895,8.29987907409668,4.11067867279053,0.557038903236389,0.0,7.86563682556152
InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,0.531682848930359,481.889739990234,263.400482177734,299.039916992188,0.677394330501556,168.192138671875,-0.0647230818867683,23.6610908508301,0.0420686192810535,36.6409301757812,148.147079467773,-35.6394309997559,0.186718568205833,16.1590690612793,80.5506591796875,8.39638423919678,13.3079538345337,0.322192192077637,2.0,0.0
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.442501395940781,243.662460327148,135.841491699219,107.820983886719,0.147926777601242,26.2719268798828,-0.0587067008018494,6.40444898605347,0.0262841023504734,6.46437883377075,33.0994720458984,28.0205020904541,0.5,4.53562116622925,0.0,26.3144702911377,1.56052386760712,0.333176523447037,0.0,3.37390065193176
InChI%3D1S%2FC20H16O8%2Fc1-23-10-7-11-13%288-4-5-26-20%288%2927-11%2918-15%2810%2916%2822%2914-9%2821%296-12%2824-2%2917%2825-3%2919%2814%2928-18%2Fh4-8%2C20-21H%2C1-3H3,0.208838567137718,581.049011230469,597.638427734375,157.755355834961,2.11566710472107,119.167427062988,-0.061191700398922,39.5481986999512,0.0523544102907181,52.2846870422363,451.452392578125,439.883087158203,0.134424090385437,29.9453125,174.344833374023,4.37185621261597,29.8744659423828,0.0814542099833488,2.0,1.78932046890259
InChI%3D1S%2FC10H13N3O%2Fc14-12-13-7-2-1-5-10%2813%299-4-3-6-11-8-9%2Fh3-4%2C6%2C8%2C10H%2C1-2%2C5%2C7H2,0.399311453104019,432.416839599609,293.715972900391,195.249526977539,0.633019030094147,95.4702835083008,-0.0509578734636307,24.166576385498,0.0494238883256912,34.2215156555176,143.616973876953,98.4664459228516,0.286995559930801,14.078483581543,56.5486679077148,5.61260414123535,11.8166217803955,0.117761731147766,2.0,3.5690290927887
InChI%3D1S%2FC6H6N2O3%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2Fh1-3%2C9H%2C7H2,0.456297129392624,297.069793701172,199.707046508789,167.602111816406,0.533676326274872,61.5617942810059,-0.0793475732207298,18.7747421264648,0.0511142760515213,19.1667575836182,73.3542327880859,32.1049346923828,0.365456938743591,7.15524196624756,70.2393798828125,10.4598379135132,6.8961353302002,0.221953719854355,1.0,4.6940279006958
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%29,0.546513736248016,435.210479736328,346.390167236328,417.448120117188,1.10003852844238,318.862854003906,-0.113223999738693,36.1860275268555,0.0473739355802536,52.3251037597656,264.586090087891,-71.0579528808594,0.135082826018333,26.3368988037109,328.627807617188,14.7725019454956,27.6402740478516,0.121322743594646,9.0,1.52999007701874
InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.236934080719948,380.433898925781,290.296142578125,90.1377563476562,0.511084854602814,34.2914581298828,-0.0174939073622227,14.4437055587769,0.037966400384903,24.7147235870361,110.438499450684,200.158401489258,0.279443323612213,14.0052766799927,0.0,2.0658016204834,5.49487543106079,0.130058914422989,3.0,0.785314083099365
InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,,,,,,,,,,40.0155143737793,,,,15.9924840927124,,,,,2.0,
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%2920,0.826937854290009,662.022033691406,123.15291595459,588.458129882812,0.313959151506424,418.753356933594,-0.135170459747314,22.4285831451416,0.0315180346369743,40.2019996643066,87.636978149414,-465.305236816406,0.161628842353821,5.15799999237061,49.5890159606934,7.71003532409668,15.9604272842407,0.125341817736626,1.0,0.23650985956192
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%2C1H3,0.524129211902618,697.708312988281,357.167785644531,393.388458251953,0.680603265762329,295.260162353516,-0.053802240639925,22.0841693878174,0.029423737898469,44.2943077087402,268.074523925781,-36.2206497192383,0.200345665216446,17.0856914520264,52.8479537963867,9.27733325958252,16.5754108428955,0.143894895911217,3.0,0.941262483596802
InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,0.388933748006821,569.454772949219,401.356292724609,255.456787109375,0.853525996208191,167.787353515625,-0.0459770299494267,16.4023494720459,0.0249726288020611,43.4754447937012,263.616058349609,145.899520874023,0.247099101543427,26.9245548248291,87.3583068847656,0.38000351190567,10.7732772827148,0.189398601651192,2.0,0.214427903294563
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%2C15H2,0.418070822954178,347.650970458984,256.638580322266,184.37483215332,0.713165521621704,81.311767578125,-0.0719110146164894,20.0989723205566,0.0455745160579681,33.3451385498047,113.181045532227,72.2637405395508,0.246772617101669,11.0948629379272,93.362434387207,5.16758584976196,8.86391639709473,0.158551320433617,3.0,0.862616956233978
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.344134539365768,416.897277832031,273.428527832031,143.46875,0.286078661680222,59.8117294311523,-0.0154247656464577,9.57419967651367,0.022965369746089,23.841516494751,113.991600036621,129.959762573242,0.134284555912018,13.118483543396,0.0,1.56253528594971,3.99145770072937,0.142807096242905,0.0,2.09454011917114
InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,0.389571696519852,318.578704833984,245.718811035156,156.816284179688,0.856550455093384,63.1240577697754,-0.0844404622912407,15.1069355010986,0.0375294871628284,26.4475154876709,98.9104461669922,88.9025421142578,0.278909027576447,16.4764842987061,83.9563827514648,5.69513988494873,6.08107137680054,0.168458580970764,4.0,0.317867696285248
InChI%3D1S%2FC16H14O6%2Fc17-10-2-1-8-13-9-4-12%2819%2911%2818%293-7%289%295-16%2813%2C21%296-22-15%288%2914%2810%2920%2Fh1-4%2C13%2C17-21H%2C5-6H2,0.395759969949722,251.254333496094,316.113739013672,207.045471191406,1.42638468742371,108.317749023438,-0.113897316157818,37.3771705627441,0.0714451223611832,42.3071022033691,165.377807617188,109.068252563477,0.163337752223015,17.2208976745605,271.904876708984,4.28419160842896,19.5542125701904,0.0923461243510246,1.0,1.73440968990326
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.42180347442627,311.869598388672,180.321914672852,131.54768371582,0.11175524443388,41.0257225036621,-0.0465671792626381,5.56695413589478,0.0178502630442381,9.9039649963379,56.2369270324707,48.7742385864258,0.74269026517868,6.75603485107422,0.0,63.1781158447266,1.73616373538971,0.234540984034538,0.0,5.93048620223999
InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,0.323718845844269,453.402862548828,340.323303222656,162.904251098633,0.881568431854248,81.9779052734375,-0.0428752042353153,15.2447652816772,0.0302939806133509,34.1031036376953,171.260055541992,177.419052124023,0.26088547706604,21.7128982543945,49.8246955871582,2.66727018356323,7.67158555984497,0.281941384077072,2.0,0.895534336566925
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.259776204824448,244.271362304688,202.507553100586,71.0685577392578,0.31154876947403,19.4426612854004,-0.045983050018549,10.8807096481323,0.0397721491754055,11.8427581787109,55.4012298583984,131.438995361328,0.838823616504669,8.47524166107178,29.3047523498535,24.5815162658691,2.97670221328735,0.210752800107002,1.0,6.10759115219116
InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,0.398821204900742,331.424346923828,311.141204833984,206.410659790039,1.16466093063354,106.828216552734,-0.0967830196022987,22.4512042999268,0.0433796234428883,35.9915161132812,161.031707763672,104.73055267334,0.180604815483093,20.8464832305908,186.127517700195,0.88831490278244,11.6196622848511,0.141862466931343,3.0,0.21414640545845
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%29,0.307727366685867,426.545715332031,339.204071044922,150.782180786133,1.01958978176117,73.8811950683594,-0.0507456436753273,26.7453556060791,0.0545838922262192,34.8618965148926,166.205337524414,188.421890258789,0.212946712970734,17.7181053161621,63.4405364990234,4.50315141677856,13.1048564910889,0.127654105424881,5.0,4.84875679016113
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.332675844430923,248.227996826172,189.115798950195,94.2784118652344,0.429638475179672,26.7179546356201,-0.0563504137098789,12.7240257263184,0.0448986813426018,14.3807582855225,53.5943183898926,94.837387084961,0.413182497024536,10.8192415237427,35.166202545166,4.94070672988892,3.60591506958008,0.206047922372818,2.0,1.42558443546295
InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.351673901081085,238.571090698242,237.560455322266,128.860794067383,0.79978084564209,47.2173385620117,-0.0860157385468483,22.5832347869873,0.0616318881511688,18.7471370697021,87.0472030639648,108.699661254883,0.320731967687607,11.4568634033203,127.850166320801,3.83631467819214,8.27497673034668,0.189187541604042,4.0,3.09384059906006
InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,0.819050014019012,360.723785400391,65.2729721069336,295.450805664062,0.107393316924572,106.576141357422,-0.089726023375988,2.68103623390198,0.00743237975984812,21.7003784179688,23.5455131530762,-230.177856445312,0.212180733680725,5.37962102890015,0.0,10.5871543884277,0.967113494873047,0.327744632959366,0.0,0.979177057743073
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.527484655380249,269.527648925781,157.090591430664,175.365478515625,0.469889461994171,58.3013229370117,-0.0901346057653427,15.2820692062378,0.0459671840071678,19.1667575836182,52.2257232666016,-18.2748889923096,0.360040187835693,7.15524196624756,62.9284400939941,11.9556226730347,5.08061695098877,0.219104617834091,1.0,1.7691707611084
InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.465607315301895,167.367141723633,131.807586669922,114.84171295166,0.230339854955673,28.3256282806396,-0.0867932438850403,8.76534652709961,0.0355376936495304,9.62237930297852,32.5102462768555,16.9658679962158,0.55928498506546,5.55762100219727,79.2821502685547,34.7730331420898,2.16196656227112,0.537925243377686,2.0,9.20286083221436
InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.259094536304474,296.395233154297,232.388229370117,81.2661285400391,0.485838383436203,25.4894752502441,-0.032875332981348,11.5236511230469,0.0367399714887142,18.8079299926758,72.8895797729492,151.122085571289,0.412310391664505,16.5120697021484,17.2591247558594,6.7518105506897,3.61444330215454,0.20513291656971,2.0,0.464483082294464
InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,0.418223112821579,588.409606933594,386.310028076172,277.707458496094,1.02706694602966,184.402603149414,-0.0562187023460865,29.6119174957275,0.0445950888097286,44.3478965759277,256.5166015625,108.602577209473,0.223086312413216,22.574104309082,75.60791015625,8.32275104522705,19.6628303527832,0.118845582008362,4.0,3.36525774002075
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.171840131282806,536.801330566406,494.536712646484,102.614547729492,1.25555551052094,61.2764015197754,-0.0282538272440434,16.3283958435059,0.0273438170552254,45.9614105224609,295.313201904297,391.922149658203,0.186916083097458,43.7025871276855,60.3498954772949,0.888967394828796,9.75052165985107,0.299379050731659,4.0,0.725660681724548
InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,0.2922083735466,673.13818359375,494.265045166016,204.054962158203,0.779877424240112,142.495651245117,-0.027605913579464,23.6111507415771,0.0338113643229008,45.7838935852051,345.155151367188,290.210083007812,0.231967225670815,19.3361053466797,25.1818294525146,5.84135913848877,16.4881381988525,0.0757920667529106,2.0,2.48651003837585
InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.755094170570374,246.270462036133,63.7712554931641,196.619659423828,0.164271369576454,51.1979713439941,-0.126185551285744,8.87830543518066,0.0340960621833801,8.70458602905273,16.6054553985596,-132.848403930664,0.251916706562042,6.21541404724121,14.1204442977905,9.45683860778809,2.31182980537415,0.607757329940796,0.0,8.5818042755127
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.50890189409256,330.851898193359,162.480743408203,168.371170043945,0.24435156583786,55.7059211730957,-0.0469795353710651,10.4519157409668,0.0315909199416637,16.5979652404785,53.7570686340332,-5.8904128074646,0.254671931266785,6.72203493118286,0.0,11.5391521453857,3.45803642272949,0.254047274589539,0.0,1.67778337001801
InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,0.327590346336365,358.117218017578,354.572296142578,172.743591308594,1.09283554553986,91.0904388427734,-0.0798033848404884,24.5553855895996,0.0465667471289635,37.2950668334961,186.971603393555,181.828704833984,0.237814456224442,21.4309329986572,169.198654174805,5.43169403076172,12.9484443664551,0.134002491831779,2.0,2.94069409370422
InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.560464203357697,279.293151855469,143.49787902832,182.978073120117,0.38297164440155,59.7379379272461,-0.084869883954525,16.2075634002686,0.0496439747512341,16.4179649353027,46.8486022949219,-39.4801979064941,0.324997246265411,9.66203498840332,47.1827964782715,11.8979454040527,5.29137945175171,0.216791942715645,2.0,9.26084804534912
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.253798484802246,289.060607910156,233.123260498047,79.2900085449219,0.497168600559235,24.7712516784668,-0.0521574318408966,11.1534452438354,0.035700935870409,16.1783447265625,72.8307952880859,153.833251953125,0.5671706199646,12.2796564102173,23.352668762207,13.2449474334717,3.48448443412781,0.092858575284481,2.0,0.245303258299828
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.33664134144783,305.367156982422,218.285842895508,110.775733947754,0.378108888864517,36.4520378112793,-0.0351893790066242,12.1408348083496,0.036895327270031,20.216344833374,71.8294830322266,107.510108947754,0.604933142662048,10.6616563796997,23.6944160461426,14.3335371017456,3.99508213996887,0.138233885169029,0.0,0.908579349517822
InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.199558645486832,374.079986572266,299.429077148438,74.6508941650391,0.402959555387497,27.9254055023193,-0.0230613220483065,8.5248384475708,0.0227888133376837,22.897102355957,112.010429382324,224.778198242188,0.32366344332695,16.9228973388672,0.0,0.228784203529358,3.18897151947021,0.0892886519432068,1.0,1.89031219482422
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%2C1-4H3,0.332579612731934,245.439025878906,198.014450073242,98.6717987060547,0.35749813914299,29.274564743042,-0.0462609715759754,15.9219560623169,0.0536659732460976,7.96075820922852,58.7481651306152,99.342658996582,0.506360113620758,5.23924207687378,51.2472305297852,11.0509309768677,4.72382545471191,0.261896342039108,2.0,6.79019737243652
InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,0.344470500946045,480.291137695312,314.845001220703,165.44612121582,0.537481784820557,79.4623107910156,-0.0438119918107986,13.9809827804565,0.0291093904525042,28.7455158233643,151.217269897461,149.398895263672,0.208086460828781,16.3544845581055,0.0,10.1750555038452,6.71494197845459,0.10408665984869,1.0,1.19965994358063
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,,,,,,,,,,26.821964263916,,,,13.5580348968506,,,,,3.0,
InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.361882597208023,251.507110595703,181.135437011719,102.723663330078,0.322112649679184,29.1590461730957,-0.076619490981102,10.9561157226562,0.0385970212519169,9.83596515655518,51.4169387817383,78.4117660522461,0.717675685882568,7.80203485488892,32.3519897460938,23.2182369232178,3.10999298095703,0.29079881310463,1.0,1.37178456783295
InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.375551462173462,281.827667236328,224.607177734375,135.081680297852,0.551538705825806,48.5873794555664,-0.0794980153441429,9.29237651824951,0.0258344858884811,21.8339290618896,80.788703918457,89.5254974365234,0.337355077266693,14.4660701751709,77.861213684082,10.9141082763672,3.34236454963684,0.164832636713982,3.0,0.497641354799271
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.250051856040955,986.313293457031,777.056518554688,259.090484619141,1.60411274433136,268.455841064453,-0.0231837201863527,21.6312656402588,0.0208766367286444,83.0844421386719,805.144775390625,517.966003417969,0.132349222898483,69.9395599365234,49.8337173461914,0.719908714294434,22.4131698608398,0.212210521101952,4.0,0.561135411262512
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.310353010892868,470.898162841797,350.758544921875,157.847381591797,0.886813819408417,80.282112121582,-0.0440571792423725,16.8820552825928,0.033192802220583,35.481517791748,178.397872924805,192.911163330078,0.242256984114647,26.4624843597412,37.7077674865723,2.35262846946716,8.58631324768066,0.23130239546299,2.0,0.764523565769196
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.254258751869202,304.929077148438,268.637329101562,91.5912780761719,0.778539597988129,32.9937973022461,-0.051495797932148,21.6943416595459,0.0602238141000271,21.9899291992188,96.770851135254,177.046051025391,0.332431435585022,11.5280704498291,55.2995338439941,5.27326965332031,7.81492185592651,0.118950508534908,2.0,2.15777158737183
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%2C16-17H2,0.484122574329376,464.442718505859,259.119598388672,243.169479370117,0.622133433818817,122.141380310059,-0.0619125626981258,21.0401706695557,0.0418885685503483,37.4415168762207,130.152954101562,15.9501276016235,0.249430686235428,12.6384840011597,37.8463745117188,4.73838949203491,10.568247795105,0.102954588830471,2.0,3.18631529808044
InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.305453777313232,271.645538330078,246.210601806641,108.280708312988,0.681831419467926,38.3845710754395,-0.0648863017559052,16.4522743225098,0.04641093313694,21.0387229919434,87.279525756836,137.929901123047,0.340709775686264,13.6432771682739,82.8457870483398,9.73213672637939,5.83218812942505,0.237734392285347,3.0,0.80745404958725
InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,0.23706641793251,376.578216552734,328.71337890625,102.141136169434,0.62456613779068,44.0079689025879,-0.0456375144422054,18.6238098144531,0.043225284665823,23.316722869873,141.627639770508,226.572250366211,0.425884425640106,13.2812767028809,54.2762908935547,15.1002378463745,8.0241527557373,0.151603564620018,1.0,3.3906729221344
InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,0.328688085079193,532.183410644531,379.481231689453,185.801788330078,0.844242811203003,105.03059387207,-0.037190780043602,16.4048328399658,0.0290205646306276,35.707893371582,214.514282226562,193.679443359375,0.26183408498764,21.6081047058105,33.0995979309082,1.47643411159515,9.27337265014648,0.233604103326797,2.0,0.088158406317234
InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.346342414617538,559.731506347656,365.872772216797,193.858764648438,0.468405663967133,108.508865356445,-0.0258653201162815,10.5675134658813,0.0188796110451221,35.2714462280273,204.790512084961,172.01399230957,0.227353751659393,25.6685543060303,0.0,0.0,5.91497039794922,0.0627406388521194,1.0,0.548240840435028
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.417262226343155,301.908508300781,200.081878662109,143.266174316406,0.485321700572968,49.1901664733887,-0.0642475485801697,18.8290481567383,0.0548395365476608,19.607551574707,68.6977310180664,56.8157043457031,0.363095372915268,6.75244903564453,41.4395713806152,7.74248600006104,6.46491718292236,0.149083182215691,2.0,3.33430361747742
InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,0.337783634662628,210.440628051758,221.61213684082,113.040023803711,0.606096863746643,37.8290901184082,-0.0741673409938812,21.2898769378662,0.0636179223656654,19.2583446502686,74.1629791259766,108.572105407715,0.390879392623901,8.74565601348877,124.211532592773,13.6030607223511,7.12470293045044,0.238082319498062,0.0,8.73246765136719
InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,,,,,,,,,,13.5567579269409,,,,16.9592418670654,,,,,3.0,
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%29,0.374904185533524,239.559173583984,216.908325195312,130.091796875,0.53659063577652,45.1418685913086,-0.0784923359751701,23.3137283325195,0.0671865120530128,17.9247589111328,75.2672119140625,86.816520690918,0.419312238693237,7.51724195480347,107.440948486328,14.6283826828003,8.0898666381836,0.254016548395157,1.0,8.26608753204346
InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.298120379447937,328.327911376953,270.430633544922,114.8642578125,0.602383434772491,44.2566108703613,-0.0552128180861473,17.407356262207,0.0451793074607849,19.2719306945801,104.195533752441,155.566360473633,0.459469020366669,12.55006980896,56.9669723510742,13.5300512313843,6.70696496963501,0.244436547160149,2.0,6.72685194015503
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.428356558084488,409.96142578125,272.312133789062,204.054977416992,0.539281904697418,97.205078125,-0.0549599714577198,21.4146633148193,0.0449541173875332,33.1967239379883,129.720550537109,68.2571640014648,0.381714940071106,12.4452772140503,66.4057006835938,12.8166828155518,10.2012414932251,0.230868622660637,0.0,7.57921409606934
InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.45667427778244,306.723083496094,226.408721923828,190.300277709961,0.83958637714386,79.2998428344727,-0.097181111574173,14.7788381576538,0.0354656092822552,23.9695167541504,94.3465576171875,36.1084442138672,0.250213623046875,15.694483757019,109.985931396484,6.7338809967041,6.15847492218018,0.138611242175102,4.0,0.0261548198759556
InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,0.286125034093857,376.976837158203,318.274078369141,127.566017150879,0.78681606054306,56.8740425109863,-0.0525495558977127,18.8703556060791,0.0423253886401653,32.5058937072754,141.899337768555,190.708053588867,0.351813137531281,19.3361053466797,68.8632354736328,6.95335149765015,8.41316032409668,0.191071271896362,3.0,4.02399730682373
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.391133964061737,122.343696594238,177.871078491211,114.26392364502,0.6521977186203,33.3804931640625,-0.112292349338531,24.7024707794189,0.08455840498209,13.5111722946167,51.9623718261719,63.6071624755859,0.32166463136673,7.01282787322998,169.791305541992,11.5607318878174,7.21645641326904,0.249284565448761,2.0,2.28918170928955
InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,0.452281206846237,620.364379882812,393.578247070312,324.998992919922,0.827456474304199,233.536865234375,-0.0524796806275845,28.8950119018555,0.0402114205062389,30.115930557251,282.816345214844,68.5792541503906,0.221331477165222,17.4040699005127,98.2128372192383,5.16237735748291,20.7632961273193,0.155670285224915,4.0,1.43441677093506
InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,0.337207525968552,593.590576171875,398.905944824219,202.950546264648,0.950267612934113,122.147109985352,-0.0352598987519741,21.3752861022949,0.0355155877768993,50.4314460754395,240.084136962891,195.95539855957,0.239826425909996,28.3665542602539,8.26592254638672,1.31135702133179,12.8648548126221,0.0527256280183792,1.0,0.296808838844299
InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.42809134721756,430.863861083984,246.414779663086,184.449096679688,0.458290785551071,79.4724502563477,-0.0329601764678955,15.5762815475464,0.0361512824892998,29.9879302978516,106.171226501465,61.965690612793,0.187132000923157,12.2520704269409,0.0,4.02338933944702,6.711256980896,0.10720743983984,2.0,0.259607762098312
InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,0.678772330284119,586.184509277344,188.298690795898,397.885864257812,0.298867464065552,233.234527587891,-0.0788848400115967,14.7526769638062,0.0251672901213169,36.8671722412109,110.377777099609,-209.587158203125,0.137276440858841,6.8928279876709,0.0,9.05314922332764,8.64779090881348,0.131352126598358,0.0,2.46611571311951
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.550990402698517,299.325897216797,134.400207519531,164.925689697266,0.211142137646675,49.3665351867676,-0.0874143466353416,7.55137157440186,0.0252279248088598,15.4007577896118,40.2294654846191,-30.5254821777344,0.359306991100311,7.39924192428589,0.0,26.5131645202637,2.26032114028931,0.142974570393562,0.0,0.346219509840012
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%29,0.256255030632019,402.307739257812,329.881500244141,113.659645080566,0.89202070236206,50.4127311706543,-0.0354526117444038,19.5475482940674,0.0440715551376343,37.5154800415039,146.316009521484,216.22184753418,0.244077041745186,19.9045181274414,41.2334022521973,5.97377824783325,8.67014217376709,0.156769096851349,3.0,3.77671027183533
InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.429888159036636,206.507125854492,206.507125854492,155.714996337891,0.831211864948273,56.4034194946289,-0.113665066659451,34.2423706054688,0.0945341736078262,15.8807582855225,74.8014526367188,50.7921257019043,0.190814688801765,8.53924179077148,155.714996337891,10.3182401657104,12.4033441543579,0.129911124706268,6.0,5.39718437194824
InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.484594643115997,327.787506103516,168.943435668945,158.844055175781,0.10057757794857,52.0670967102051,-0.0483303628861904,7.52812242507935,0.0229664724320173,8.57037925720215,55.3775444030762,10.0993700027466,0.561984598636627,4.56962108612061,0.0,52.6127510070801,2.46762442588806,0.394191086292267,0.0,10.9439945220947
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.467771142721176,323.893341064453,172.385375976562,151.507949829102,0.117590703070164,49.0724143981934,-0.0530903302133083,8.92767333984375,0.0275636222213507,7.70037889480591,55.83447265625,20.877420425415,0.631549954414368,3.69962096214294,0.0,52.8239517211914,2.89161396026611,0.369666755199432,0.0,10.6474771499634
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.352536886930466,259.056243896484,167.729370117188,91.3268814086914,0.239916756749153,23.6588001251221,-0.021772027015686,10.3586559295654,0.0399861261248589,14.5607576370239,43.451343536377,76.4024887084961,0.16666667163372,6.559241771698,0.0,2.26430296897888,2.68347454071045,0.16666667163372,0.0,5.40515375137329
InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.298811823129654,196.892868041992,219.441558837891,93.5151748657227,0.473928242921829,29.2662029266357,-0.0756742656230927,15.5336437225342,0.0496351160109043,15.7383441925049,68.6757125854492,125.926383972168,0.464630216360092,11.6196556091309,116.063858032227,14.7141408920288,4.86135864257812,0.398696184158325,2.0,13.8800716400146
InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.305435866117477,264.401702880859,255.484848022461,112.34992980957,0.771994411945343,41.3262138366699,-0.0827323645353317,17.5448970794678,0.047697763890028,21.4075164794922,93.9762115478516,143.134918212891,0.354784846305847,14.7364835739136,103.433082580566,11.9023580551147,6.45362329483032,0.189088404178619,3.0,2.75242900848389
InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,,,,,,,,,,51.3750686645508,,,,27.5409336090088,,,,,2.0,
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.308811187744141,159.299072265625,173.686676025391,77.6002044677734,0.436489254236221,19.4999122619629,-0.0860190764069557,18.197452545166,0.0724170431494713,8.75596523284912,43.6451835632324,96.0864791870117,0.552041709423065,5.46603488922119,91.9878158569336,18.142635345459,4.57278108596802,0.346942931413651,2.0,8.03581714630127
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.914204061031342,369.117736816406,31.6687927246094,337.448944091797,0.0646558403968811,124.558387756348,-0.11482410877943,3.97760272026062,0.0107759730890393,23.6399993896484,11.6895122528076,-305.780151367188,0.16666667163372,2.51999998092651,0.0,9.38847541809082,1.46820378303528,0.16666667163372,0.0,0.74952620267868
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.569053709506989,348.145385742188,150.031967163086,198.113418579102,0.173213079571724,68.9722671508789,-0.0587061084806919,9.99117755889893,0.028698293492198,17.5871715545654,52.2329330444336,-48.0814552307129,0.324440598487854,5.21282815933228,0.0,23.0271263122559,3.47838234901428,0.180951297283173,0.0,0.887745141983032
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.807429075241089,197.000045776367,46.9842834472656,197.000045776367,0.128606349229813,48.0649261474609,-0.134808138012886,15.6889667510986,0.0643031746149063,5.7480001449585,11.4634294509888,-150.015762329102,0.25,4.81199979782104,46.9842834472656,11.8549556732178,3.82786202430725,0.5,0.0,18.4289093017578
InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,0.218990221619606,568.768371582031,502.914886474609,141.01416015625,1.18252205848694,90.8031158447266,-0.0349090248346329,19.5797882080078,0.0304067470133305,61.661376953125,323.841522216797,361.900726318359,0.205830737948418,37.8566246032715,75.1606903076172,3.29434609413147,12.6079940795898,0.170805588364601,2.0,1.34827291965485
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%2C1-2H3,0.392762362957001,485.977752685547,365.273895263672,236.259780883789,0.82218587398529,142.118225097656,-0.0539568066596985,24.1789093017578,0.0401954390108585,46.6198616027832,219.724548339844,129.014114379883,0.266177982091904,21.8641395568848,115.555931091309,9.74845409393311,14.5444288253784,0.160849094390869,0.0,3.48714518547058
InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.734025835990906,215.823165893555,95.7914123535156,264.361633300781,0.346134632825851,95.2106399536133,-0.140074908733368,15.9458065032959,0.0442750826478004,19.7463798522949,34.499568939209,-168.570205688477,0.279274672269821,7.4136209487915,144.329879760742,7.27738475799561,5.74293041229248,0.2411278039217,3.0,2.09294772148132
InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.455699592828751,345.221130371094,211.221939086914,176.839385986328,0.427098155021667,68.6245269775391,-0.0626692548394203,11.1728000640869,0.0287913251668215,23.2183437347412,81.9670639038086,34.3825454711914,0.347589910030365,11.3216562271118,42.8402137756348,13.9179468154907,4.33573150634766,0.325604110956192,2.0,0.911343097686768
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%2C1-2H3,0.207995727658272,276.327728271484,255.257125854492,67.0354843139648,0.453971266746521,21.6050415039062,-0.0471299141645432,8.04513168334961,0.0249621979892254,22.4571018218994,82.2674789428711,188.221633911133,0.527802407741547,16.2628974914551,45.9648857116699,24.2603797912598,2.59288644790649,0.214147835969925,1.0,1.3671361207962
InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,,,,,,,,,,29.3071365356445,,,,15.6508626937866,,,,,2.0,
InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,0.710954904556274,445.356750488281,128.72819519043,316.628570556641,0.362460047006607,141.012664794922,-0.0999319851398468,4.64049386978149,0.0104197226464748,38.8611373901367,57.3299713134766,-187.900360107422,0.130952432751656,12.778862953186,0.0,6.11284399032593,2.06667518615723,0.19543331861496,0.0,0.0
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.441392540931702,456.465759277344,254.985168457031,201.480575561523,0.397414565086365,91.9689865112305,-0.0361659824848175,9.16942405700684,0.020087867975235,32.4951019287109,116.391998291016,53.5045967102051,0.370579421520233,21.1248989105225,0.0,0.0,4.18552827835083,0.136465519666672,1.0,0.0514998771250248
InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,0.243717879056931,500.049468994141,427.282257080078,137.695068359375,0.738276839256287,77.7945938110352,-0.0461878180503845,16.8446216583252,0.0298146866261959,31.1723098754883,241.40478515625,289.587188720703,0.300791144371033,18.1076908111572,64.927848815918,11.2731065750122,9.51682949066162,0.168137207627296,3.0,0.660961091518402
InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,,,,,,,,,,42.7606887817383,,,,29.4133129119873,,,,,6.0,
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.436586737632751,360.525146484375,203.124649047852,157.400497436523,0.269739270210266,56.7468376159668,-0.0283708032220602,12.0426025390625,0.0334029495716095,19.4143447875977,73.2315444946289,45.7241477966309,0.20497927069664,8.74565601348877,0.0,5.12482595443726,4.34166097640991,0.130218967795372,0.0,2.06546926498413
InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.336361885070801,435.268859863281,300.080291748047,152.094284057617,0.495007306337357,68.7731704711914,-0.0309913326054811,16.1695384979248,0.0357595048844814,21.9015159606934,135.688674926758,147.985992431641,0.35941955447197,17.3784847259521,16.9056949615479,2.46648669242859,7.31145429611206,0.177689522504807,2.0,2.80522418022156
InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.42748036980629,192.974487304688,165.073837280273,123.254867553711,0.500228226184845,35.537914276123,-0.095408171415329,11.6320552825928,0.0403430350124836,14.8515510559082,47.5955276489258,41.8189735412598,0.382809549570084,9.27044868469238,95.3542251586914,13.4966535568237,3.35385537147522,0.267099261283875,3.0,1.04998886585236
InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,0.24893194437027,462.958892822266,421.289428710938,139.63102722168,1.15318560600281,78.3218994140625,-0.0481524057686329,24.716516494751,0.0440642088651657,42.4458961486816,236.309860229492,281.658416748047,0.227035135030746,25.3321056365967,97.9615631103516,0.038794219493866,13.8639993667603,0.0847240909934044,4.0,0.78531926870346
InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.245769262313843,268.587799072266,258.730407714844,84.3083953857422,0.532881319522858,28.9210510253906,-0.0592696331441402,17.1161556243896,0.0498956851661205,17.5119304656982,88.7545700073242,174.422012329102,0.560007393360138,12.55006980896,74.4510040283203,19.8397769927979,5.87150573730469,0.296840280294418,2.0,11.5836849212646
InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.161058694124222,332.13037109375,332.791442871094,63.888801574707,1.1817479133606,25.3434257507324,-0.0475042127072811,17.7294445037842,0.044694546610117,27.833101272583,132.011795043945,268.902648925781,0.268623769283295,31.4708976745605,64.5498657226562,5.85997676849365,7.03292036056519,0.276905447244644,5.0,0.183051079511642
InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,0.210162177681923,357.782409667969,322.842956542969,85.9029235839844,0.880432844161987,35.1124649047852,-0.0400731973350048,14.6717014312744,0.0358944348990917,25.821102142334,131.960723876953,236.940032958984,0.339600324630737,20.094898223877,50.9634704589844,3.81054401397705,5.99699735641479,0.258689552545547,3.0,1.36675357818604
InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,0.312194555997849,314.415466308594,289.960296630859,131.612838745117,0.932709157466888,55.4844398498535,-0.0587204545736313,23.7667808532715,0.0563764087855816,27.6455154418945,122.239471435547,158.347457885742,0.255200922489166,15.694483757019,107.157669067383,2.73270511627197,10.0194358825684,0.162802949547768,3.0,3.85724353790283
InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,0.386549204587936,471.259033203125,304.247497558594,191.713226318359,0.767096400260925,95.0822372436523,-0.0539745837450027,20.8992595672607,0.0421389415860176,38.1946868896484,150.894821166992,112.534278869629,0.237717106938362,26.9053115844727,24.7016887664795,0.917176425457,10.3652124404907,0.280326962471008,4.0,5.84297275543213
InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,0.292804837226868,548.849548339844,452.794036865234,187.473419189453,1.14988088607788,120.033134460449,-0.0389534682035446,24.0239124298096,0.0375216826796532,52.275447845459,289.909301757812,265.320617675781,0.2025196403265,26.9245548248291,91.4179153442383,0.686335980892181,15.3817300796509,0.179089859127998,2.0,0.304135262966156
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.399311453104019,432.416839599609,293.715972900391,195.249526977539,0.633019030094147,95.4702835083008,-0.0509578734636307,24.166576385498,0.0494238883256912,34.2215156555176,143.616973876953,98.4664459228516,0.286995559930801,14.078483581543,56.5486679077148,5.61260414123535,11.8166217803955,0.117761731147766,2.0,3.5690290927887
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.355366945266724,322.273620605469,273.705627441406,150.8857421875,0.832406222820282,64.0647811889648,-0.0753517895936966,24.1852931976318,0.0569613389670849,26.6739292144775,116.213050842285,122.819892883301,0.297167658805847,14.7640695571899,102.317764282227,8.50531196594238,10.2688665390015,0.163438007235527,1.0,3.30825901031494
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.301555812358856,222.030624389648,174.165771484375,75.1967010498047,0.286703050136566,18.7512359619141,-0.0381404533982277,11.0377054214478,0.0442636981606483,13.2339649200439,43.4304084777832,98.9690704345703,0.643164932727814,6.78603506088257,27.3318557739258,17.5788917541504,2.75238943099976,0.203332528471947,1.0,5.73062038421631
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.574269413948059,496.699768066406,211.46028137207,285.239501953125,0.221564844250679,141.67839050293,-0.0349912270903587,15.7250146865845,0.0316589921712875,19.6915512084961,105.032272338867,-73.7792205810547,0.243461221456528,8.90844917297363,0.0,7.62684917449951,7.81061124801636,0.24844266474247,0.0,14.0168571472168
InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.817894101142883,279.924682617188,54.4006690979004,244.330307006836,0.0541849508881569,72.9890289306641,-0.0811204761266708,7.08718490600586,0.0237243063747883,11.57679271698,16.2511653900146,-189.929626464844,0.333333343267441,4.96320676803589,18.8062934875488,23.8058109283447,2.11716175079346,0.701427280902863,0.0,13.1912479400635
InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.458583474159241,287.262725830078,182.9580078125,154.966674804688,0.367800831794739,52.3670654296875,-0.0762447044253349,14.5610971450806,0.0430897697806358,14.5867576599121,61.8260269165039,27.9913368225098,0.397013247013092,14.9512424468994,50.6619682312012,9.12433433532715,4.92055416107178,0.394151657819748,3.0,10.9099311828613
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%29,0.424497902393341,172.602310180664,226.967208862305,167.414001464844,0.851108372211456,66.0249328613281,-0.110013112425804,29.9634819030762,0.0759759396314621,24.3823432922363,89.511604309082,59.5532073974609,0.241906017065048,9.70365619659424,221.778900146484,6.76520299911499,11.8170347213745,0.191587507724762,2.0,2.98848366737366
InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.432312995195389,253.277267456055,193.995498657227,147.734176635742,0.527757167816162,50.4851531982422,-0.0630505383014679,13.2187852859497,0.0386819951236248,23.9251365661621,66.2940216064453,46.2613258361816,0.241771131753922,15.6548633575439,88.4524230957031,3.87368679046631,4.51725149154663,0.256616741418839,3.0,0.257979303598404
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.495340555906296,461.013916015625,237.099197387695,232.720993041992,0.428951412439346,109.337020874023,-0.0356555618345737,15.9061393737793,0.0338557995855808,30.7899303436279,111.393997192383,4.37821006774902,0.30444672703743,12.55006980896,8.80627727508545,2.68104219436646,7.47302532196045,0.157541796565056,1.0,2.15033602714539
InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,0.185944408178329,468.697723388672,444.073944091797,101.434181213379,1.19535779953003,55.3331680297852,-0.0379020608961582,25.7086277008057,0.0471278578042984,29.425895690918,242.245941162109,342.639770507812,0.236307725310326,21.9761047363281,76.8103866577148,4.42819261550903,14.0242652893066,0.14925642311573,5.0,4.30232095718384
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.645502924919128,251.531295776367,89.167106628418,162.364181518555,0.100549526512623,40.839672088623,-0.0915452018380165,4.19347763061523,0.0166717935353518,12.2871723175049,22.428316116333,-73.1970825195312,0.5,6.95282793045044,0.0,40.5910453796387,1.05479085445404,0.168603703379631,0.0,0.281025022268295
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.654118299484253,281.14892578125,97.244270324707,183.904647827148,0.175951480865479,51.70458984375,-0.11096403002739,5.25129413604736,0.018677981570363,15.1539649963379,27.3401203155518,-86.6603775024414,0.336679548025131,6.72603511810303,0.0,22.1470375061035,1.47639560699463,0.192337721586227,0.0,0.0
InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.408260613679886,446.922210693359,273.325653076172,188.576431274414,0.56630265712738,87.1038513183594,-0.031162440776825,17.3624610900879,0.0375890471041203,24.111930847168,126.249694824219,84.7492218017578,0.386612564325333,14.7640695571899,14.9798831939697,0.0,8.01975727081299,0.109954178333282,1.0,0.0622423924505711
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%29,0.360716819763184,309.175048828125,242.731491088867,136.961730957031,0.639172434806824,52.0034408569336,-0.0678681805729866,15.7169313430786,0.0413937643170357,24.8899307250977,92.1635055541992,105.769760131836,0.344647526741028,15.8520698547363,70.5181579589844,12.4947118759155,5.96761226654053,0.219496220350266,2.0,4.96738719940186
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.221239015460014,322.658386230469,277.277984619141,78.7721862792969,0.670717597007751,28.0468502044678,-0.0351956710219383,16.337438583374,0.0458852164447308,23.316722869873,98.7248764038086,198.505798339844,0.402958989143372,13.2812767028809,33.3917846679688,4.94607639312744,5.81694793701172,0.144185394048691,1.0,2.85794997215271
InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.444321125745773,337.015197753906,201.477996826172,161.101913452148,0.522422969341278,58.4123153686523,-0.0622893422842026,12.3174200057983,0.0339716039597988,20.9471378326416,73.051872253418,40.3760833740234,0.293269574642181,12.0528631210327,25.5647106170654,7.49735164642334,4.46604919433594,0.206829950213432,3.0,0.390271365642548
InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.362754255533218,270.322174072266,238.432739257812,135.728637695312,0.591556131839752,50.7844123840332,-0.0652311593294144,20.112455368042,0.053753424435854,17.9451370239258,89.2123260498047,102.704109191895,0.360305935144424,11.4568634033203,103.839218139648,10.3739757537842,7.52530384063721,0.251407712697983,3.0,3.11513471603394
InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.266680181026459,378.851257324219,307.203735351562,111.71817779541,0.711149573326111,46.8011932373047,-0.0345878452062607,14.0456380844116,0.0335280559957027,31.6971015930176,128.694381713867,195.485565185547,0.287227511405945,18.9028987884521,40.0706558227539,10.6666078567505,5.88402557373047,0.229376956820488,3.0,0.59872841835022
InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,0.426597088575363,675.830810546875,439.136993408203,326.706665039062,1.34036135673523,250.206237792969,-0.0588999427855015,28.2708740234375,0.0369146801531315,54.5802383422852,336.310272216797,112.430313110352,0.168481737375259,31.8037605285645,90.0128402709961,6.40075731277466,21.6510696411133,0.0937473028898239,6.0,0.271678596735001
InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,0.412540555000305,481.195159912109,333.507843017578,234.20426940918,0.725347638130188,132.960601806641,-0.0481324344873428,29.0727291107178,0.0512103401124477,39.163516998291,189.336441040039,99.303565979004,0.232068702578545,14.7364835739136,86.516960144043,12.1738758087158,16.5049419403076,0.166679427027702,3.0,5.67691659927368
InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,0.315183728933334,311.023956298828,244.619125366211,112.584907531738,0.507032155990601,40.2157821655273,-0.0388539396226406,15.5263109207153,0.0434662252664566,21.5499305725098,87.3789367675781,132.034225463867,0.524178326129913,10.9320697784424,46.1800765991211,12.4947395324707,5.54606103897095,0.284417122602463,1.0,6.35480833053589
InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,0.348842144012451,392.024017333984,359.034393310547,192.344039916992,1.24543952941895,106.054359436035,-0.0859829410910606,20.237190246582,0.0367029048502445,44.0671005249023,197.963821411133,166.690353393555,0.182227268815041,24.8848972320557,159.354400634766,1.39600932598114,11.1583499908447,0.145022705197334,3.0,0.460637629032135
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.807787954807281,268.721710205078,55.8829116821289,234.852874755859,0.0652501136064529,68.2801284790039,-0.0901385545730591,8.63898277282715,0.0297142062336206,9.83679294586182,16.2471618652344,-178.969955444336,0.36738058924675,3.22320699691772,22.0140552520752,24.3019962310791,2.51166152954102,0.710292398929596,0.0,15.6364164352417
InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,,,,,,,,,,26.660343170166,,,,13.8976564407349,,,,,5.0,
InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.201028555631638,266.382965087891,268.366149902344,67.5233917236328,0.696547627449036,22.68039894104,-0.056281354278326,13.0311517715454,0.0387959443032742,17.3171367645264,90.1413803100586,200.842758178711,0.354584604501724,22.1088638305664,69.5065689086914,5.62467908859253,4.37702751159668,0.359123289585114,3.0,0.71220588684082
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.811050951480865,264.560455322266,53.8984069824219,231.355255126953,0.0680958852171898,65.9949340820312,-0.0974323302507401,8.75382328033447,0.0306878555566072,8.96679306030273,15.3747186660767,-177.456848144531,0.333333343267441,2.35320711135864,20.6932125091553,22.7199974060059,2.49706029891968,0.712559044361115,0.0,14.745135307312
InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.425200581550598,775.474243164062,445.742126464844,329.732086181641,0.444743573665619,255.69873046875,-0.0254524052143097,13.0442552566528,0.0168210044503212,38.3650321960449,345.661529541016,116.010032653809,0.214513570070267,27.8549671173096,0.0,0.751835584640503,10.1154842376709,0.0580920092761517,1.0,0.976686835289001
InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,0.267223060131073,483.953552246094,512.734436035156,186.979766845703,1.97929632663727,130.832412719727,-0.0762292146682739,36.6200218200684,0.0523356832563877,46.8122749328613,358.767608642578,325.754699707031,0.133460089564323,27.405725479126,215.760696411133,2.02202129364014,25.6235504150391,0.101959869265556,9.0,0.477768540382385
InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.249850869178772,247.771881103516,206.951538085938,68.9289855957031,0.315726190805435,19.0161647796631,-0.0440099202096462,11.107048034668,0.0402603559195995,11.8427581787109,57.0938949584961,138.022537231445,0.838823616504669,8.47524166107178,28.1086387634277,23.5781898498535,3.06421804428101,0.210752800107002,1.0,6.21948623657227
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.458539515733719,387.765228271484,294.518951416016,249.415374755859,0.782556414604187,135.665588378906,-0.0703515782952309,16.8721199035645,0.0310186706483364,39.8963088989258,160.198959350586,45.1035690307617,0.155511260032654,26.5036907196045,156.169082641602,2.59696483612061,9.17732524871826,0.165305271744728,5.0,0.166182994842529
InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,0.52279007434845,961.362182617188,626.09912109375,685.900207519531,2.73772788047791,899.900634765625,-0.0998869389295578,73.0906524658203,0.0557093694806099,109.542205810547,821.441650390625,-59.801097869873,0.0604786351323128,62.2617950439453,350.637145996094,1.02997303009033,95.894889831543,0.0517889857292175,20.0,0.0104127936065197
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.157739534974098,285.568389892578,260.566711425781,48.799243927002,0.536918759346008,15.0968236923218,-0.0260570757091045,13.6868495941162,0.0442416183650494,15.9079303741455,80.610466003418,211.767456054688,0.471505552530289,12.2520704269409,23.7975635528564,4.8187837600708,4.23424530029297,0.193905726075172,2.0,4.43972778320312
InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.204144194722176,324.795166015625,258.490112304688,66.305046081543,0.313763290643692,21.5355587005615,-0.0239177290350199,7.97181797027588,0.0245441403239965,16.7099304199219,83.9563369750977,192.18505859375,0.414612054824829,12.55006980896,0.0,2.40563249588013,2.58920788764954,0.113325379788876,1.0,2.47189164161682
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.958716094493866,258.532135009766,11.1328229904175,258.532135009766,0.0174842234700918,69.7170562744141,-0.101506911218166,2.35744118690491,0.00874211173504591,12.2399997711182,3.00213217735291,-247.399307250977,0.25,1.67999994754791,11.1328229904175,16.0765762329102,0.635719239711761,0.5,0.0,2.35864877700806
InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.600177526473999,1414.30749511719,612.640441894531,919.640686035156,1.55575692653656,1409.14807128906,-0.065431222319603,37.5826988220215,0.0245272852480412,106.243789672852,938.737426757812,-307.000244140625,0.0736392587423325,57.0782089233398,117.973663330078,2.20411777496338,57.5872573852539,0.0776234716176987,13.0,0.0312142483890057
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.192615747451782,348.482086181641,342.821319580078,81.7860717773438,1.02943015098572,34.7269706726074,-0.0483512170612812,14.3970556259155,0.0339067466557026,26.6231021881104,145.564468383789,261.035247802734,0.273766398429871,22.0108985900879,76.1253128051758,2.38574600219727,6.11309623718262,0.204412758350372,4.0,1.42069971561432
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.287025660276413,263.521240234375,228.056259155273,91.8097457885742,0.365117222070694,29.3668174743652,-0.0387004837393761,12.6721038818359,0.0396169126033783,14.9431371688843,72.9474487304688,136.246505737305,0.520833790302277,9.83886337280273,56.3447685241699,14.1949462890625,4.05337524414062,0.483215779066086,0.0,14.0569858551025
InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.310242086648941,238.80859375,256.648773193359,115.4365234375,1.00992071628571,42.9522323608398,-0.0917368307709694,23.0131301879883,0.0618490688502789,22.2095165252686,95.4952392578125,141.212265014648,0.269324749708176,14.7364835739136,133.276702880859,9.21174621582031,8.56284713745117,0.143624931573868,4.0,2.75152254104614
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.523719727993011,295.113891601562,151.991302490234,167.130264282227,0.296396017074585,53.3348731994629,-0.089259959757328,16.0421562194824,0.0502697341144085,11.3491716384888,48.5037002563477,-15.1389665603638,0.542313277721405,7.12882804870605,24.007682800293,13.0196857452393,5.11939811706543,0.240013495087624,1.0,0.996349334716797
InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.292564392089844,293.044952392578,274.502166748047,113.522079467773,0.880576372146606,44.0493202209473,-0.0727265998721123,17.2680854797363,0.0445025973021984,21.8407230377197,106.513488769531,160.980072021484,0.31678780913353,14.9632768630981,94.9792861938477,11.6019802093506,6.70043563842773,0.1898432970047,4.0,0.465684592723846
InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,0.86932098865509,699.306030273438,92.8993148803711,617.997619628906,0.165135845541954,439.332580566406,-0.0869545266032219,9.97797012329102,0.0140357483178377,52.4220008850098,66.0418395996094,-525.098266601562,0.239429712295532,14.8159999847412,11.5908975601196,2.77520537376404,7.09330797195435,0.100675337016582,0.0,1.15562784671783
InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.323233991861343,255.512969970703,253.258972167969,120.960433959961,0.756167113780975,45.265739440918,-0.080100990831852,19.3710422515869,0.051763866096735,20.0739307403564,94.7744216918945,132.298538208008,0.353002548217773,13.5080699920654,118.706436157227,9.07796001434326,7.24901962280273,0.257008939981461,3.0,0.678937137126923
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.498194456100464,365.63720703125,219.672317504883,218.091506958008,0.631716549396515,95.4725799560547,-0.0770235359668732,18.0155048370361,0.0411534793674946,22.9055519104004,96.1645965576172,1.58080196380615,0.227560520172119,22.6784496307373,72.1266250610352,2.9875864982605,7.88653659820557,0.363705605268478,4.0,0.7212935090065
InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.257888227701187,233.246215820312,208.462478637695,72.4419403076172,0.510605216026306,20.3492622375488,-0.0535408854484558,13.7002429962158,0.0487719029188156,14.4183435440063,58.5580291748047,136.020538330078,0.573127329349518,10.3636560440063,47.6581993103027,11.8334617614746,3.84845876693726,0.304902225732803,2.0,8.23572063446045
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.49403327703476,378.625305175781,191.571792602539,187.053497314453,0.179353967308998,70.8231887817383,-0.0680654942989349,11.0786876678467,0.0292602945119143,12.3071718215942,72.5339279174805,4.51829767227173,0.476484477519989,5.21282815933228,0.0,36.1017227172852,4.19467163085938,0.231378927826881,0.0,11.6038112640381
InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,0.506268978118896,333.239501953125,237.813095092773,243.85221862793,0.730291426181793,117.45516204834,-0.0981903821229935,16.840648651123,0.0349633805453777,31.6191368103027,114.546325683594,-6.03912305831909,0.235716879367828,14.9608631134033,148.425827026367,4.53124046325684,8.11155605316162,0.192733287811279,3.0,0.794017434120178
InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.345149308443069,380.821044921875,249.380935668945,131.440124511719,0.418708026409149,50.0551643371582,-0.0382988564670086,12.6623830795288,0.0332502201199532,20.2299308776855,94.9695129394531,117.940811157227,0.243063971400261,12.55006980896,0.0,0.515435397624969,4.82210206985474,0.0909933969378471,1.0,1.63653671741486
InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.228735640645027,327.808471679688,272.490295410156,80.8130722045898,0.582152545452118,28.5515289306641,-0.030341936275363,10.7301111221313,0.0303708147257566,21.1303081512451,96.2717361450195,191.677230834961,0.474806219339371,16.787691116333,25.4948921203613,7.92385768890381,3.79098439216614,0.165455833077431,2.0,2.87327408790588
InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.44743025302887,233.34684753418,200.169067382812,162.082153320312,0.543015778064728,58.7144622802734,-0.0983852446079254,18.7615871429443,0.0517916418612003,16.0799655914307,72.5114898681641,38.0869026184082,0.353954076766968,9.36203479766846,128.904388427734,12.7817068099976,6.79640769958496,0.35262069106102,4.0,2.66146683692932
InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.432562589645386,399.715118408203,254.457000732422,193.974838256836,0.571153581142426,86.984489440918,-0.0492829084396362,14.0043973922729,0.0312297139316797,28.3567237854004,114.10661315918,60.4821624755859,0.259276390075684,16.0432777404785,48.7167167663574,6.97778272628784,6.2800178527832,0.276717275381088,3.0,1.45329833030701
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.566233694553375,324.193969726562,140.624435424805,183.569549560547,0.129197433590889,59.5121383666992,-0.0843264386057854,14.3933076858521,0.0443972088396549,7.45358610153198,45.5895919799805,-42.9451141357422,0.5,3.0264139175415,0.0,40.5810012817383,4.66622352600098,0.500762104988098,0.0,26.362642288208
InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.547702491283417,473.112274169922,213.987487792969,259.124786376953,0.62352466583252,122.595115661621,-0.0892342552542686,7.3410587310791,0.0155165260657668,28.42551612854,101.240104675293,-45.1372909545898,0.124020770192146,21.9544849395752,0.0,5.00042247772217,3.47314500808716,0.282481223344803,1.0,0.0
InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,0.405811548233032,429.371185302734,392.419036865234,268.009552001953,1.10677313804626,177.001159667969,-0.0791053771972656,33.2808647155762,0.0503928288817406,41.5695152282715,259.164733886719,124.409477233887,0.185992956161499,21.5064830780029,231.057388305664,1.90157556533813,21.9796333312988,0.181154012680054,4.0,3.54926180839539
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%29,0.32534471154213,231.076568603516,323.214904785156,155.866638183594,1.92914211750031,74.6728286743164,-0.110110074281693,44.5946998596191,0.0930837392807007,33.1586875915527,154.846298217773,167.348266601562,0.137538269162178,22.707311630249,248.004974365234,3.04345750808716,21.3644981384277,0.0746685117483139,9.0,2.35219216346741
InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.204225718975067,347.409606933594,278.850250244141,71.5634994506836,0.554334700107574,25.0768356323242,-0.0229628402739763,9.88409900665283,0.0282069388777018,26.4238948822021,97.7129592895508,207.286743164062,0.427636295557022,19.9961051940918,3.00414800643921,1.28468263149261,3.46352434158325,0.0682967007160187,2.0,0.976017475128174
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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,,,,,,,,,,30.9043445587158,,,,13.8336563110352,,,,,2.0,
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