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

SMILES,RPCS,PPSA-1,PNSA-1,PPSA-3,FPSA-3,WNSA-1,apol,WPSA-1,RNCG,THSA,RNCS,nHBAcc,RPCG
InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,1.73276662826538,356.464111328125,71.8628845214844,12.9117679595947,0.0301446504890919,30.7808132171631,34.8890686035156,152.683212280273,0.374400407075882,415.839172363281,4.67544889450073,1.0,0.153885245323181
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,2.74217867851257,201.952178955078,144.223510742188,12.527322769165,0.036187756806612,49.9266738891602,22.9343433380127,69.9109344482422,0.123182572424412,346.175689697266,1.64641845226288,0.0,0.125589475035667
InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,5.13268947601318,210.898849487305,416.777069091797,22.4758014678955,0.0358079709112644,261.600921630859,42.3431358337402,132.376129150391,0.277961194515228,566.261413574219,4.4883828163147,1.0,0.225426197052002
InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,1.86511754989624,327.114868164062,89.6083374023438,9.2553653717041,0.0222098641097546,37.3418731689453,28.4654808044434,136.316360473633,0.278719544410706,416.723205566406,22.3985805511475,0.0,0.0887477323412895
InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,5.34073066711426,165.933853149414,219.019104003906,18.8021278381348,0.0488426648080349,84.3120498657227,19.9619655609131,63.8767280578613,0.364716380834579,276.916015625,12.5990772247314,1.0,0.2204759567976
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%29,1.51964616775513,250.595916748047,176.146759033203,21.9463481903076,0.0514275915920734,75.1693420410156,33.7275161743164,106.939971923828,0.204258933663368,285.986694335938,2.61186099052429,5.0,0.218649342656136
InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,5.83242082595825,241.005508422852,115.121742248535,16.7838668823242,0.0471288487315178,40.997989654541,23.3099308013916,85.828628540039,0.461772978305817,313.115966796875,10.2181482315063,0.0,0.27928751707077
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,1.83519017696381,227.569641113281,134.098602294922,15.2835140228271,0.0422583781182766,48.4992065429688,24.9139308929443,82.3047103881836,0.315129160881042,257.732574462891,9.93479442596436,1.0,0.192031294107437
InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,13.2814073562622,274.56591796875,49.3115005493164,15.1736698150635,0.0468500442802906,15.9708814620972,19.3635158538818,88.9256896972656,0.653121173381805,257.244110107422,18.7117500305176,1.0,0.349662035703659
InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,11.1639699935913,167.551345825195,168.689987182617,15.3288707733154,0.0455888919532299,56.7205505371094,18.63596534729,56.3376884460449,0.495194613933563,288.567718505859,23.6077194213867,1.0,0.249291017651558
InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,1.92575621604919,256.000335693359,236.542327880859,15.7201356887817,0.031916294246912,116.507186889648,33.5879287719727,126.091087341309,0.0934474021196365,492.542663574219,1.30482482910156,0.0,0.0952422767877579
InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,4.438072681427,232.117294311523,64.5311279296875,11.0601825714111,0.0372838079929352,19.1430568695068,16.3275508880615,68.8572311401367,0.607515275478363,268.786407470703,16.9265899658203,1.0,0.192901566624641
InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,24.5243434906006,,,,,0.0,
InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,8.34891986846924,276.650695800781,105.472145080566,22.8865985870361,0.0598932988941669,40.3033142089844,22.3519306182861,105.714561462402,0.401069730520248,301.719757080078,14.1404495239258,1.0,0.213947087526321
InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,0.415827661752701,574.7109375,130.41535949707,26.5882968902588,0.0377071388065815,91.9593048095703,66.9289245605469,405.243804931641,0.143050521612167,600.748046875,1.9758495092392,7.0,0.171554133296013
InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,2.24629187583923,278.262084960938,113.988250732422,18.3139972686768,0.0466895662248135,44.7119293212891,24.9139308929443,109.148399353027,0.325333058834076,311.000122070312,5.99453020095825,1.0,0.142002567648888
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,0.0,304.742858886719,0.0,0.0,92.8682174682617,16.6000003814697,0.0,0.16666667163372,304.742858886719,8.48928165435791,0.0,0.5
InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,0.0,148.938659667969,153.614501953125,9.2846450805664,0.0306876469403505,46.4765548706055,17.1643447875977,45.0618591308594,0.308400213718414,200.323226928711,6.72769212722778,1.0,0.268788844347
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.674640536308289,422.082214355469,102.729026794434,11.4750375747681,0.021865077316761,53.9133453369141,43.2050323486328,221.513473510742,0.3845494389534,515.448547363281,2.48599767684937,0.0,0.232796147465706
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,9.45810222625732,187.458541870117,146.635131835938,22.2126350402832,0.0664862468838692,48.9898719787598,16.164758682251,62.6287117004395,0.400645881891251,187.46826171875,13.246940612793,0.0,0.244030743837357
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,5.10385179519653,151.533737182617,214.288909912109,18.8651695251465,0.0515691637992859,78.3917388916016,21.9159641265869,55.4344749450684,0.340445816516876,289.961151123047,8.63869953155518,2.0,0.216835856437683
InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,3.21915507316589,356.964141845703,315.669921875,37.4885940551758,0.0557340122759342,212.330337524414,48.9206886291504,240.106246948242,0.168771281838417,403.769226074219,4.54686784744263,4.0,0.118887647986412
InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.970990777015686,120.775810241699,139.053955078125,12.8509359359741,0.049459058791399,36.1303596496582,8.13358592987061,31.3811531066895,0.624770998954773,196.978286743164,39.2677841186523,1.0,0.346915006637573
InChI%3D1S%2FC7H5NO4%2Fc9-6%2810%294-2-1-3-5%288-4%297%2811%2912%2Fh1-3H%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,2.01673436164856,161.726272583008,214.354675292969,24.5843334197998,0.0653697922825813,80.6147079467773,19.9619655609131,60.8221702575684,0.214274138212204,120.170959472656,7.01152467727661,5.0,0.202936232089996
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,9.28660869598389,269.400726318359,155.194702148438,22.7374649047852,0.0535508915781975,65.8949584960938,28.5899295806885,114.386322021484,0.412481009960175,362.033599853516,10.4665689468384,0.0,0.249726191163063
InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,0.0,521.421997070312,73.3193206787109,19.0703277587891,0.0320649109780788,43.606029510498,46.5249977111816,310.111175537109,0.186859801411629,572.242980957031,1.08559727668762,5.0,0.0904548093676567
InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,3.25955820083618,263.261474609375,100.354301452637,12.9973649978638,0.0357447788119316,36.490406036377,26.4035167694092,95.7260208129883,0.424511551856995,316.283905029297,20.0929279327393,1.0,0.213705137372017
InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,1.3671361207962,255.257125854492,67.0354843139648,8.04513168334961,0.0249621979892254,21.6050415039062,22.4571018218994,82.2674789428711,0.527802407741547,276.327728271484,24.2603797912598,1.0,0.214147835969925
InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,3.35027527809143,541.060424804688,114.999221801758,22.1032848358154,0.0336909703910351,75.4463424682617,47.5338249206543,354.967895507812,0.238273590803146,591.615112304688,5.76789712905884,2.0,0.149945616722107
InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,3.62451434135437,258.248931884766,90.5601043701172,7.79308557510376,0.0223419833928347,31.5881824493408,16.091136932373,90.0795593261719,0.475564211606979,348.809020996094,38.5056114196777,0.0,0.151424869894981
InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,2.03716540336609,332.528106689453,86.7381591796875,13.2238578796387,0.0315404795110226,36.366382598877,28.1126880645752,139.41780090332,0.339177906513214,359.039306640625,2.65633535385132,2.0,0.309940248727798
InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,1.44523227214813,339.241607666016,50.8744926452637,14.4013738632202,0.0369156114757061,19.8469581604004,34.4694442749023,132.343612670898,0.332225292921066,358.42529296875,5.26424551010132,2.0,0.121431134641171
InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,1.04017281532288,236.874771118164,224.804672241211,17.9652099609375,0.0389127358794212,103.787696838379,28.3703441619873,109.360214233398,0.332711577415466,349.398040771484,5.10715866088867,0.0,0.132301107048988
InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,2.72615718841553,228.475234985352,61.2565307617188,8.84129238128662,0.0305154379457235,17.7479629516602,16.2699298858643,66.196533203125,0.64323902130127,236.903472900391,33.9812202453613,1.0,0.254211097955704
InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.975933134555817,241.302886962891,144.331619262695,13.737042427063,0.0356219224631786,55.659252166748,25.3539295196533,93.0547180175781,0.34218618273735,355.546752929688,3.66414785385132,1.0,0.145012110471725
InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.533233463764191,350.457489013672,128.426208496094,11.2945518493652,0.0235851667821407,61.501220703125,31.8822746276855,167.828384399414,0.287759810686111,478.883697509766,11.1761484146118,0.0,0.0660388022661209
InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,4.43291711807251,223.242584228516,115.278877258301,6.72163009643555,0.0198558457195759,39.0243759155273,12.9975509643555,75.5724105834961,0.578054189682007,338.521453857422,46.18603515625,0.0,0.184007868170738
InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,2.07209849357605,261.925048828125,10.1264657974243,6.91448640823364,0.0254160910844803,2.7549204826355,18.5615158081055,71.2571105957031,0.16666667163372,272.051513671875,0.314486503601074,0.0,0.0833333358168602
InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,22.5650882720947,221.052505493164,91.3085250854492,12.0494785308838,0.0385754853487015,28.5212249755859,9.7139654159546,69.0481872558594,0.836042761802673,249.450637817383,52.5957794189453,1.0,0.36570930480957
InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,10.8004131317139,173.393341064453,153.215591430664,17.7747554779053,0.0544221326708794,50.0415840148926,15.5491724014282,56.6318130493164,0.46602588891983,238.838500976562,12.7808284759521,1.0,0.284510135650635
InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.190354838967323,350.428955078125,114.589057922363,13.0284996032715,0.0280171930789948,53.2859764099121,34.357479095459,162.955780029297,0.296509265899658,426.471801757812,11.2055158615112,2.0,0.252203226089478
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,290.951751708984,36.9386405944824,10.101185798645,0.0308065917342901,12.1118259429932,17.603515625,95.400291442871,0.77616161108017,306.047119140625,16.9539222717285,1.0,0.123332180082798
InChI%3D1S%2FC12H10N2O%2Fc15-12-8-6-11%287-9-12%2914-13-10-4-2-1-3-5-10%2Fh1-9%2C15H%2Fb14-13-,8.12899780273438,286.652008056641,179.390213012695,24.5879154205322,0.0527589842677116,83.6034088134766,30.7899303436279,133.591934204102,0.348272353410721,392.331146240234,12.2194700241089,2.0,0.210458964109421
InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,0.487926125526428,156.427520751953,185.74284362793,8.6043119430542,0.0251462813466787,63.5556945800781,15.4007577896118,53.5248603820801,0.359045296907425,342.170349121094,24.6048736572266,0.0,0.152107939124107
InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,0.0,556.152648925781,156.101577758789,23.6461086273193,0.0331989713013172,111.184005737305,44.5110664367676,396.122100830078,0.166259571909904,610.916564941406,0.681823313236237,6.0,0.140999615192413
InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,1.49396252632141,309.531707763672,10.1579141616821,8.586669921875,0.0268593952059746,3.24737977981567,28.2686882019043,98.9540710449219,0.106487363576889,319.689605712891,0.160746440291405,0.0,0.0676003396511078
InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,9.96750736236572,299.337677001953,126.587532043457,16.4080810546875,0.0385233834385872,53.916820526123,24.28151512146,127.495468139648,0.370631188154221,300.281158447266,23.3165550231934,2.0,0.162536129355431
InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,0.280950129032135,146.937530517578,212.262268066406,7.3521900177002,0.02046824619174,76.2445678710938,23.2427577972412,52.7799301147461,0.451696962118149,313.719055175781,20.5435161590576,1.0,0.2481559664011
InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,1.13735437393188,263.912231445312,62.3959312438965,7.7273964881897,0.0236812848597765,20.3603019714355,19.3635158538818,86.1167221069336,0.633243381977081,280.485687255859,29.0167922973633,1.0,0.273980647325516
InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,2.13048624992371,269.076690673828,150.376129150391,17.4237747192383,0.0415392965078354,63.0756912231445,29.554723739624,112.864974975586,0.323671162128448,410.469818115234,2.90753531455994,1.0,0.16748870909214
InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,3.85698199272156,277.402587890625,107.514358520508,11.4897127151489,0.0298498496413231,41.3840980529785,24.6435165405273,106.776962280273,0.535416007041931,347.298889160156,13.7689800262451,0.0,0.324070870876312
InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.234853640198708,399.228118896484,127.758331298828,11.7442026138306,0.0222855880856514,67.326904296875,40.6830673217773,210.387802124023,0.313799649477005,511.417419433594,1.76052153110504,2.0,0.213161021471024
InChI%3D1S%2FC12H16O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-3%2C6-7%2C11-13H%2C4-5%2C8-9H2%2Ft11%3F%2C12-%2Fm1%2Fs1,7.95148515701294,321.770416259766,102.198623657227,19.4951057434082,0.0459823794662952,43.3290557861328,32.5906867980957,136.420700073242,0.430741906166077,366.536224365234,9.91176891326904,1.0,0.23100072145462
InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,7.70402431488037,241.19416809082,173.551727294922,21.3749523162842,0.0515374653041363,71.979866027832,22.9411373138428,100.034294128418,0.301102817058563,409.444458007812,1.59627771377563,1.0,0.137648597359657
InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,5.27643251419067,250.77799987793,45.8384552001953,14.3279504776001,0.0483046397566795,13.5964393615723,16.2767238616943,74.384880065918,0.51308262348175,239.368377685547,18.0019969940186,2.0,0.27290004491806
InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,3.31417965888977,246.682952880859,54.5634117126465,9.6972894668579,0.0321905612945557,16.4370288848877,17.2279300689697,74.3123474121094,0.217903792858124,301.246368408203,1.11015045642853,0.0,0.153654783964157
InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,1.41006469726562,334.054656982422,79.6834869384766,8.11777019500732,0.0196205507963896,32.9680976867676,31.8822746276855,138.211151123047,0.182692155241966,413.738128662109,4.06505632400513,0.0,0.0512381382286549
InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,6.26401376724243,262.796569824219,290.081176757812,22.9163780212402,0.0414492674171925,160.379440307617,34.1783447265625,145.294387817383,0.283772706985474,492.018432617188,3.87913179397583,1.0,0.137083455920219
InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,3.78395104408264,315.980834960938,79.1531448364258,15.7082357406616,0.0397542007267475,31.2760982513428,28.7018947601318,124.854766845703,0.402765035629272,373.2802734375,8.80190753936768,1.0,0.165264591574669
InChI%3D1S%2FC14H18O4%2Fc1-3-17-13%2815%2912%2814%2816%2918-4-2%2910-11-8-6-5-7-9-11%2Fh5-9%2C12H%2C3-4%2C10H2%2C1-2H3,3.33158206939697,418.05078125,185.250640869141,24.6694374084473,0.0408907346427441,111.761978149414,39.8502731323242,252.210632324219,0.19729195535183,490.382690429688,0.0337119065225124,4.0,0.17197597026825
InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,3.33893394470215,514.859130859375,119.651351928711,20.5591239929199,0.0324015505611897,75.920036315918,45.1846199035645,326.683502197266,0.204083532094955,524.136474609375,3.09201979637146,4.0,0.169062048196793
InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,6.57545566558838,316.625061035156,80.8877410888672,12.8169994354248,0.0322429873049259,32.1539115905762,24.2171020507812,125.862510681152,0.510160505771637,351.690307617188,23.3768272399902,1.0,0.221254453063011
InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,2.39791822433472,369.077697753906,91.3377456665039,10.8520793914795,0.0235701873898506,42.0533103942871,25.3718948364258,169.929077148438,0.310888767242432,460.415466308594,25.6485347747803,0.0,0.0989908128976822
InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,4.50446367263794,458.261047363281,98.3933181762695,20.014741897583,0.0359554216265678,54.771068572998,43.2050323486328,255.093002319336,0.343831390142441,500.202056884766,11.9559440612793,0.0,0.207774221897125
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,4.13281106948853,228.254547119141,126.171890258789,19.0149116516113,0.0536498129367828,44.7186546325684,22.7851371765137,80.8994445800781,0.321144431829453,238.530227661133,7.49957942962646,2.0,0.196444407105446
InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,1.92632627487183,229.006103515625,84.1308975219727,7.69404029846191,0.0245708432048559,26.3444957733154,16.2699298858643,71.7102813720703,0.64710658788681,259.511291503906,34.701545715332,1.0,0.256288975477219
InChI%3D1S%2FC17H19NO3%2Fc19-17%2818-10-4-1-5-11-18%297-3-2-6-14-8-9-15-16%2812-14%2921-13-20-15%2Fh2-3%2C6-9%2C12H%2C1%2C4-5%2C10-11%2C13H2%2Fb6-2-%2C7-3-,4.26670980453491,469.087982177734,227.136108398438,30.899751663208,0.0443819053471088,158.137619018555,46.0950660705566,326.590362548828,0.199881196022034,576.768188476562,5.00361061096191,2.0,0.14341676235199
InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,3.36367058753967,270.277130126953,139.140838623047,20.6149578094482,0.0503518618643284,56.9667625427246,25.7159309387207,110.656318664551,0.265454649925232,268.901428222656,11.4456081390381,1.0,0.160900101065636
InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,0.664869606494904,145.36669921875,174.480651855469,16.3798580169678,0.0512114875018597,55.8071746826172,16.0731716156006,46.4951515197754,0.394323974847794,229.579345703125,10.8256235122681,1.0,0.271044045686722
InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,3.26710534095764,357.420776367188,197.864456176758,26.0903968811035,0.0469855777919292,109.871208190918,33.450309753418,198.470474243164,0.30671900510788,509.160491943359,2.35845255851746,1.0,0.11171367764473
InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,2.85847425460815,420.628631591797,36.1270713806152,13.8440017700195,0.0303094238042831,16.5012454986572,40.2234115600586,192.124526977539,0.368350714445114,453.398132324219,1.23676598072052,1.0,0.142149403691292
InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,2.12758898735046,271.085052490234,124.720703125,16.7505016326904,0.0423200055956841,49.3651733398438,28.3591022491455,107.297027587891,0.286701619625092,309.393768310547,9.8550786972046,2.0,0.268463432788849
InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.836877524852753,317.101043701172,66.6111145019531,9.0442419052124,0.0235703829675913,25.5594940185547,25.550687789917,121.675521850586,0.516848385334015,336.693542480469,24.3014907836914,1.0,0.223621174693108
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,3.45930123329163,249.444351196289,50.9162254333496,10.8523740768433,0.0361311547458172,15.2932271957397,13.1763439178467,74.9232482910156,0.874144494533539,274.131561279297,22.9279670715332,1.0,0.129341155290604
InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.994254767894745,376.119079589844,100.790115356445,10.7480916976929,0.0225369781255722,48.0677299499512,38.0694465637207,179.374633789062,0.244894787669182,476.9091796875,9.57698917388916,0.0,0.0573998279869556
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,11.6872205734253,281.982757568359,126.433792114258,19.8582592010498,0.0486225634813309,51.6376495361328,18.0943431854248,115.166412353516,0.436140477657318,282.360137939453,27.4891510009766,2.0,0.191265404224396
InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,0.191293150186539,119.967704772949,196.639450073242,11.7385663986206,0.0370761267840862,62.2574577331543,19.9639644622803,37.9826316833496,0.304477363824844,309.950897216797,0.905727446079254,2.0,0.168964266777039
InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,6.63562774658203,261.967651367188,197.655883789062,26.3819217681885,0.0573989786207676,90.847297668457,30.1939296722412,120.40650177002,0.285271525382996,312.549591064453,9.85466575622559,0.0,0.172388166189194
InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,8.26608753204346,217.683898925781,129.013107299805,23.4170761108398,0.0675433501601219,44.7284545898438,17.9247589111328,75.4703521728516,0.419312238693237,239.768676757812,14.4850845336914,1.0,0.254016548395157
InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,5.46943140029907,204.210235595703,191.867370605469,20.8279342651367,0.0525854900479317,75.9943618774414,20.3079643249512,80.8830947875977,0.421178668737411,301.763916015625,11.2030401229858,1.0,0.255148530006409
InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,5.9236159324646,328.669891357422,105.059303283691,18.6712779998779,0.0430482402443886,45.5672836303711,27.3106880187988,142.553726196289,0.458809375762939,382.271881103516,13.0533037185669,1.0,0.257470935583115
InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,7.38711214065552,196.722412109375,95.7243728637695,13.0270023345947,0.0445448644459248,27.9942836761475,18.4563446044922,57.530834197998,0.574418127536774,236.734420776367,19.7777614593506,0.0,0.347115725278854
InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,3.69484210014343,207.419860839844,115.579704284668,12.3072814941406,0.0381030924618244,37.3321914672852,20.216344833374,66.9965209960938,0.487374514341354,270.883239746094,25.40016746521,1.0,0.245790988206863
InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,2.53487944602966,229.951263427734,174.201751708984,14.733208656311,0.0364545285701752,70.404167175293,22.531551361084,92.9354934692383,0.361276686191559,343.463775634766,7.37703323364258,2.0,0.335848987102509
InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.243209302425385,284.477325439453,93.7567520141602,12.0725383758545,0.0319181680679321,35.4619979858398,27.5811023712158,107.599021911621,0.335267573595047,314.0390625,4.00062847137451,3.0,0.257784575223923
InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,4.18314123153687,140.207931518555,259.440887451172,19.6762523651123,0.0492338575422764,103.685249328613,20.1641712188721,56.0339393615723,0.303528368473053,314.948455810547,10.4334802627563,0.0,0.352824836969376
InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,41.6599655151367,,,,,2.0,
InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,13.6517763137817,180.425003051758,168.656661987305,16.6082019805908,0.0475768372416496,58.8749504089355,16.1827583312988,62.9830627441406,0.587085962295532,258.707397460938,27.4200496673584,1.0,0.312619924545288
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.283172369003296,39.3851318359375,299.247161865234,5.3768835067749,0.0158782359212637,101.334762573242,15.0867929458618,13.3370780944824,0.225695297122002,324.134490966797,15.020359992981,0.0,0.500237584114075
InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,6.94669961929321,233.192337036133,110.448654174805,13.7729511260986,0.0400794744491577,37.9546852111816,21.5499305725098,80.1344451904297,0.53296959400177,285.590576171875,19.4434909820557,0.0,0.322068750858307
InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,8.62360572814941,218.320098876953,134.048400878906,18.284912109375,0.0518914498388767,47.234432220459,23.7363433837891,76.9291305541992,0.480864614248276,288.202209472656,16.6114025115967,0.0,0.291127324104309
InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,5.0431809425354,173.71403503418,137.970825195312,10.3718023300171,0.0332765690982342,43.0034217834473,11.4739646911621,54.1440353393555,0.594525456428528,249.127899169922,37.191707611084,1.0,0.270425617694855
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,5.50838756561279,172.226791381836,233.32975769043,20.649621963501,0.050916749984026,94.6284103393555,19.5181713104248,69.8477020263672,0.272688388824463,330.754058837891,17.010368347168,1.0,0.443430304527283
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.604231178760529,154.267349243164,240.448867797852,7.61213064193726,0.0192850716412067,94.909065246582,21.7287578582764,60.8918228149414,0.194819450378418,394.716217041016,8.66079711914062,0.0,0.202244848012924
InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,4.23531436920166,159.474151611328,218.592910766602,18.5824031829834,0.049151074141264,82.6427841186523,21.2727584838867,60.2919235229492,0.381090223789215,285.841461181641,14.8686332702637,2.0,0.24265168607235
InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,0.15988652408123,199.702407836914,239.260192871094,11.7528896331787,0.0267742406576872,105.026275634766,24.5687580108643,87.6618881225586,0.301402568817139,382.008361816406,6.57504034042358,2.0,0.282447218894958
InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,2.6787633895874,425.554107666016,61.4061584472656,24.4514923095703,0.0502124987542629,29.9023609161377,38.0030326843262,207.227951049805,0.248686894774437,434.800018310547,5.39078330993652,4.0,0.0891024321317673
InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.771401882171631,390.963958740234,131.292358398438,14.9907197952271,0.028703760355711,68.5682678222656,32.8102722167969,204.183410644531,0.237101957201958,417.758239746094,2.53890037536621,4.0,0.196231469511986
InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,11.7223262786865,123.999313354492,213.974105834961,14.3599109649658,0.0424882844090462,72.3175582885742,18.3891716003418,41.9084739685059,0.520342409610748,272.440124511719,14.8187618255615,0.0,0.316354215145111
InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,12.2702417373657,278.096343994141,52.2129325866699,15.1488618850708,0.0458626598119736,17.2464160919189,21.1235160827637,91.857795715332,0.640988647937775,270.232727050781,15.6077070236206,1.0,0.34344345331192
InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,2.96429252624512,305.964477539062,58.1610488891602,11.9119138717651,0.0327137559652328,21.1779232025146,28.6510677337646,111.409484863281,0.443527340888977,317.300140380859,15.1952800750732,2.0,0.235910564661026
InChI%3D1S%2FC17H13N%2Fc1-3-8-14%289-4-1%2916-12-7-13-17%2818-16%2915-10-5-2-6-11-15%2Fh1-13H,1.07779157161713,342.059722900391,221.092697143555,20.3173217773438,0.0360778421163559,124.508880615234,39.6883087158203,192.631759643555,0.258456826210022,552.608459472656,2.72516131401062,1.0,0.0745031982660294
InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.902563869953156,317.147430419922,142.207061767578,11.9374809265137,0.0259875152260065,65.3234481811523,38.5850677490234,145.683090209961,0.251584976911545,408.93017578125,0.730815172195435,3.0,0.315075814723969
InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,5.19439315795898,273.981567382812,60.5593681335449,10.4110918045044,0.0311205312609673,20.2595882415771,18.5683097839355,91.6580505371094,0.61592823266983,320.462677001953,8.67119884490967,1.0,0.222987800836563
InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.735878825187683,498.315826416016,176.184326171875,20.6916809082031,0.0306770578026772,118.836357116699,46.0374450683594,336.114105224609,0.18797579407692,595.712280273438,3.13705563545227,4.0,0.177267998456955
InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,1.69221341609955,263.562072753906,90.5406646728516,10.8209686279297,0.0305588394403458,32.0606994628906,23.841516494751,93.3280563354492,0.127306953072548,354.102752685547,1.72556531429291,0.0,0.127917096018791
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,6.47083139419556,67.1409759521484,314.313659667969,11.1807069778442,0.0293107107281685,119.89640045166,22.9287929534912,25.611234664917,0.362385421991348,324.4423828125,10.0623168945312,0.0,0.221260190010071
InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,,,,,,,22.9283084869385,,,,,1.0,
InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,0.147135108709335,282.827270507812,216.815826416016,17.5273456573486,0.0350797288119793,108.330535888672,29.5131378173828,141.312698364258,0.208062425255775,387.207763671875,3.60855746269226,4.0,0.194940939545631
InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,11.4826049804688,191.17903137207,185.91242980957,23.069896697998,0.0611785165965557,70.1059951782227,16.4191722869873,72.0919799804688,0.482346028089523,269.329528808594,17.5005149841309,1.0,0.294250011444092
InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,3.02126336097717,214.902709960938,86.7631378173828,8.39952945709229,0.0278438199311495,26.1734752655029,13.1763439178467,64.8288040161133,0.72569751739502,248.552764892578,38.5440330505371,1.0,0.286775320768356
InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,2.843829870224,151.503433227539,217.028198242188,11.6335134506226,0.0315672047436237,79.9817504882812,25.4007587432861,55.8338088989258,0.360843002796173,358.134918212891,3.75157952308655,1.0,0.17585751414299
InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,3.40623497962952,95.1579895019531,265.951507568359,9.7461633682251,0.0269894972443581,96.0376052856445,22.3803787231445,34.3624534606934,0.366767317056656,343.526397705078,6.44890689849854,1.0,0.152148872613907
InChI%3D1S%2FC10H6N2O5.Na.2H2O%2Fc13-10-7-4-2-1-3-6%287%298%2811%2814%2915%295-9%2810%2912%2816%2917%3B%3B%3B%2Fh1-5%2C13H%3B%3B2%2A1H2%2Fq%3B%2B1%3B%3B%2Fp-1,,,,,,,55.01513671875,,,,,2.0,
InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,4.39450073242188,324.431549072266,23.2023963928223,13.8041934967041,0.0397089943289757,8.0659408569336,30.0354804992676,112.783424377441,0.477567970752716,331.759094238281,7.5813250541687,1.0,0.174712404608727
InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh7%2C12-13%2C16-17H%2C5-6%2C8-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,2.76157069206238,484.65771484375,120.37540435791,17.9929237365723,0.0297387409955263,72.8311080932617,56.807788848877,293.233978271484,0.237873703241348,522.954711914062,7.01147603988647,2.0,0.190481677651405
InChI%3D1S%2FC15H12O%2Fc1-2-15%2816%2C13-9-5-3-6-10-13%2914-11-7-4-8-12-14%2Fh1%2C3-12%2C16H,3.63910031318665,294.769805908203,190.033737182617,24.1607780456543,0.0498362258076668,92.1290283203125,35.2035140991211,142.905456542969,0.324983388185501,450.179046630859,4.93299913406372,1.0,0.187145680189133
InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,12.0235452651978,142.382110595703,164.248641967773,17.9651641845703,0.0585889145731926,50.3636894226074,15.5491724014282,43.6587371826172,0.463390409946442,214.084777832031,16.1001358032227,1.0,0.295064926147461
InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,1.33699715137482,542.202392578125,90.6593475341797,19.0960693359375,0.0301741566509008,57.374828338623,46.2586517333984,343.139129638672,0.201694160699844,590.626708984375,2.43546485900879,4.0,0.195726349949837
InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,3.30610513687134,258.916442871094,88.1505737304688,10.3870363235474,0.0299280397593975,30.5941562652588,20.7479305267334,89.8613662719727,0.141303911805153,347.067016601562,1.59977436065674,0.0,0.149598017334938
InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,10.5078296661377,226.532485961914,101.334861755371,18.5568065643311,0.0565985180437565,33.2243919372559,15.7959651947021,74.2726058959961,0.455542147159576,252.886459350586,21.6524772644043,2.0,0.231710523366928
InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,2.5678927898407,354.550079345703,32.0070686340332,12.9324531555176,0.0334554761648178,12.3725614547729,27.8490676879883,137.053863525391,0.471219152212143,367.884307861328,8.79899978637695,1.0,0.170452907681465
InChI%3D1S%2FC20H30O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh12%2C16-17H%2C5-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft16-%2C17%2B%2C19%2B%2C20%2B%2Fm0%2Fs1,0.0726147368550301,433.6376953125,112.901290893555,14.6460247039795,0.026797765865922,61.7049560546875,56.807788848877,236.999908447266,0.240299105644226,470.970764160156,7.36354780197144,2.0,0.192416131496429
InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,1.04331636428833,347.6494140625,77.5490341186523,11.2599840164185,0.0264817140996456,32.9737319946289,31.2062740325928,147.820007324219,0.347093939781189,354.631042480469,5.09069347381592,2.0,0.291010826826096
InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,1.35789740085602,309.221984863281,103.497512817383,12.2692813873291,0.0297278948128223,42.7154426574707,31.788688659668,127.621948242188,0.155320033431053,412.719512939453,3.91256928443909,0.0,0.0986850187182426
InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,2.61179757118225,302.771881103516,109.672859191895,15.0145101547241,0.0364036895334721,45.2339935302734,31.26389503479,124.876663208008,0.344407230615616,355.102416992188,18.1159801483154,2.0,0.173381194472313
InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,3.77588438987732,133.301315307617,257.473358154297,16.6892623901367,0.0427081473171711,100.614059448242,22.3223781585693,52.0907745361328,0.420676082372665,288.103393554688,10.6864967346191,1.0,0.256668001413345
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,10.1336889266968,240.724533081055,103.710990905762,20.5548133850098,0.0596768073737621,35.721752166748,19.2583446502686,82.9140853881836,0.433552473783493,252.624633789062,14.8411922454834,0.0,0.262060046195984
InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,0.241575598716736,297.617218017578,133.76335144043,15.6765012741089,0.0363403037190437,57.7029113769531,33.639102935791,128.386276245117,0.254357188940048,342.310516357422,3.81314158439636,4.0,0.205971166491508
InChI%3D1S%2FC18H15OP%2Fc19-20%2816-10-4-1-5-11-16%2C17-12-6-2-7-13-17%2918-14-8-3-9-15-18%2Fh1-15H,1.74752283096313,352.191284179688,214.685104370117,23.0466747283936,0.0406555570662022,121.699920654297,46.1138954162598,199.64892578125,0.258827358484268,538.084228515625,7.45219135284424,1.0,0.142039716243744
InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,7.93972253799438,229.112686157227,124.96898651123,19.3834285736084,0.0547428168356419,44.2492294311523,20.9479293823242,81.1246032714844,0.283175587654114,301.244018554688,9.93318939208984,3.0,0.192339435219765
InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,3.13125038146973,292.307586669922,133.602966308594,20.3025875091553,0.0476686656475067,56.9029159545898,30.3058948516846,124.496887207031,0.296659052371979,345.473449707031,7.0714054107666,3.0,0.157797455787659
InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,5.55264139175415,271.371154785156,111.56941986084,16.0120105743408,0.0418132990598679,42.7244567871094,22.8835163116455,103.91902923584,0.507853507995605,343.167755126953,10.3121843338013,1.0,0.285227626562119
InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,2.98595237731934,329.64599609375,117.75350189209,18.2947959899902,0.0408914089202881,52.682861328125,32.228687286377,147.483459472656,0.332853883504868,432.231506347656,3.51940488815308,2.0,0.129535809159279
InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,5.25529670715332,148.27099609375,253.495635986328,14.9256467819214,0.037150040268898,101.846084594727,19.4371719360352,59.5703392028809,0.364541381597519,351.151733398438,9.86263847351074,0.0,0.223060309886932
InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,4.27118682861328,228.013519287109,134.453659057617,15.0752544403076,0.0415906719863415,48.735034942627,20.9343433380127,82.6474151611328,0.462675213813782,341.143615722656,9.86588287353516,1.0,0.190973043441772
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,17.2823753356934,184.851806640625,135.416488647461,16.1268291473389,0.0503541231155396,43.3696060180664,8.74917221069336,59.2021713256836,0.704080760478973,266.272369384766,38.0174942016602,1.0,0.33529144525528
InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,12.8512382507324,158.333450317383,187.676681518555,17.2809352874756,0.0499434359371662,64.9380340576172,17.3999652862549,54.7849807739258,0.492988258600235,265.707214355469,18.3218688964844,0.0,0.297909945249557
InChI%3D1S%2FC15H10O2%2Fc16-13-10-15%2811-6-2-1-3-7-11%2917-14-9-5-4-8-12%2813%2914%2Fh1-10H,3.57981657981873,301.316192626953,171.967666625977,20.6127586364746,0.0435526333749294,81.389518737793,36.0055160522461,142.608093261719,0.293444722890854,420.569488525391,3.6102123260498,1.0,0.146500036120415
InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,0.0,323.844665527344,28.6414089202881,8.8080997467041,0.024988504126668,10.0956983566284,30.4042739868164,114.150733947754,0.588961839675903,346.676391601562,3.42168498039246,1.0,0.106841154396534
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,6.30231332778931,204.41796875,145.794570922852,16.3922786712646,0.0468066595494747,51.0590896606445,17.8407573699951,71.5897369384766,0.51353257894516,328.918426513672,10.9352178573608,1.0,0.210716232657433
InChI%3D1S%2F2C9H13N.H2O4S%2Fc2%2A1-8%2810%297-9-5-3-2-4-6-9%3B1-5%282%2C3%294%2Fh2%2A2-6%2C8H%2C7%2C10H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,,,,,,,58.658203125,,,,,6.0,
InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,11.102087020874,276.755981445312,112.564712524414,18.538703918457,0.0476180799305439,43.8237724304199,21.1235160827637,107.74683380127,0.500778317451477,319.740600585938,14.9033699035645,1.0,0.278809010982513
InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,5.70312929153442,208.061721801758,89.2865829467773,10.3131189346313,0.0346836298704147,26.5492153167725,16.3275508880615,61.8668022155762,0.611802160739899,276.525451660156,12.7394752502441,1.0,0.195750147104263
InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,4.28387546539307,239.183578491211,96.3512115478516,14.8246879577637,0.0441822670400143,32.3291854858398,18.0299301147461,80.2544174194336,0.518762111663818,288.276123046875,16.620475769043,1.0,0.281464129686356
InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3%2Ft8-%2C9%2B%2C10-%2Fm1%2Fs1,5.79699420928955,341.763519287109,39.3704719543457,13.0456514358521,0.0342285186052322,15.005425453186,31.7378597259521,130.257690429688,0.492011576890945,339.20947265625,9.80835151672363,1.0,0.263627767562866
InChI%3D1S%2FC13H11NO2%2Fc15-12-9-5-4-8-11%2812%2913%2816%2914-10-6-2-1-3-7-10%2Fh1-9%2C15H%2C%28H%2C14%2C16%29,3.80120277404785,278.786071777344,175.984619140625,25.7110137939453,0.056536216288805,80.0326461791992,32.9187240600586,126.783737182617,0.260224342346191,332.674468994141,8.19644832611084,2.0,0.158806562423706
InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,4.86161708831787,282.342956542969,177.464370727539,20.7025413513184,0.0450243838131428,81.5994110107422,29.023136138916,129.823348999023,0.31835675239563,387.727386474609,13.0738048553467,2.0,0.213520795106888
InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,1.56305229663849,190.906341552734,167.57878112793,9.16953372955322,0.025578560307622,60.0745010375977,19.6915512084961,68.4370803833008,0.243740737438202,358.485137939453,11.0438623428345,0.0,0.243635922670364
InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,7.93133640289307,239.404800415039,91.6095962524414,10.7352113723755,0.0324312523007393,30.3240947723389,14.1411371231079,79.2464370727539,0.784664988517761,292.961853027344,29.8584976196289,1.0,0.30280938744545
InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,10.4967641830444,213.866897583008,188.439300537109,21.2089099884033,0.0527183264493942,75.810302734375,20.0339641571045,86.0399780273438,0.385465145111084,322.637390136719,7.82213830947876,2.0,0.197033479809761
InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,1.14352893829346,276.913421630859,61.9984703063965,8.47488403320312,0.0250061582773924,21.012020111084,20.1655158996582,93.8492584228516,0.453695327043533,302.544067382812,1.84766411781311,2.0,0.378768533468246
InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,0.811872363090515,228.3369140625,138.763961791992,14.1860790252686,0.0386435426771641,50.940372467041,27.2563438415527,83.8226776123047,0.432092308998108,344.602569580078,9.72134399414062,0.0,0.126548081636429
InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,1.11069619655609,375.421478271484,98.1991271972656,11.8430480957031,0.0250053480267525,46.5091285705566,37.0178604125977,177.807342529297,0.381623536348343,431.557312011719,16.052339553833,1.0,0.197305977344513
InChI%3D1S%2FC18H15O4P%2Fc19-23%2820-16-10-4-1-5-11-16%2C21-17-12-6-2-7-13-17%2922-18-14-8-3-9-15-18%2Fh1-15H,6.55177974700928,378.789886474609,297.518096923828,33.8555679321289,0.0500593930482864,201.2138671875,48.5198936462402,256.178619384766,0.145495057106018,579.91796875,3.69188904762268,1.0,0.278312683105469
InChI%3D1S%2FC11H15NO%2Fc1-11%282%2C3%299-6-4-8%285-7-9%2910%2812%2913%2Fh4-7H%2C1-3H3%2C%28H2%2C12%2C13%29,1.66105926036835,305.777221679688,128.08415222168,17.4937305450439,0.0403210148215294,55.5707664489746,31.26389503479,132.664932250977,0.28043520450592,365.749816894531,12.7544021606445,2.0,0.232679039239883
InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,6.62064123153687,472.840576171875,91.6831817626953,18.5269069671631,0.0328186452388763,51.7573356628418,33.0714454650879,266.929748535156,0.457969725131989,505.379425048828,14.5945100784302,1.0,0.242723405361176
InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.586779594421387,330.442596435547,62.7135925292969,16.230037689209,0.0412814021110535,24.6562366485596,25.4455165863037,129.915557861328,0.409353107213974,372.395111083984,3.89374256134033,0.0,0.0947123765945435
InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3,5.07816505432129,467.145141601562,122.995307922363,25.5263290405273,0.0432546697556973,72.5845031738281,40.3818588256836,275.681243896484,0.258870452642441,523.186645507812,4.40865755081177,1.0,0.111979752779007
InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,83.3350296020508,205.942398071289,10.1845111846924,0.0352067276835442,59.5744857788086,12.8623790740967,24.1069431304932,0.532485544681549,227.343673706055,16.4990673065186,1.0,0.395839780569077
InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,,,,,,,28.233585357666,,,,,3.0,
InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,3.02925634384155,142.923034667969,234.903854370117,8.70276737213135,0.0230337418615818,88.7529907226562,22.5307579040527,54.0001602172852,0.379169851541519,339.846466064453,9.42693996429443,0.0,0.230917051434517
InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,19.4728221893311,266.879150390625,79.3451156616211,17.8746814727783,0.0516274645924568,27.4712066650391,19.7967224121094,92.4000396728516,0.455906242132187,270.200042724609,13.6718282699585,0.0,0.422991335391998
InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,2.92810869216919,363.597991943359,33.7033653259277,13.8662958145142,0.0349012054502964,13.3903932571411,27.8490676879883,144.457977294922,0.464744687080383,374.888061523438,10.4164619445801,1.0,0.166492521762848
InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,3.38641929626465,204.96076965332,96.8618469238281,9.95628547668457,0.0329872071743011,29.2350959777832,17.6543445587158,61.8618011474609,0.157267838716507,301.822631835938,5.38604307174683,0.0,0.157976180315018
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,4.23441123962402,222.355194091797,128.793151855469,18.5936183929443,0.0529508925974369,45.2255058288574,22.7851371765137,78.0796585083008,0.337012231349945,224.434265136719,11.6996278762817,2.0,0.204937219619751
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,9.33448791503906,145.611373901367,215.370834350586,12.4365110397339,0.0344518646597862,77.7450408935547,12.0603790283203,52.563117980957,0.371445685625076,360.982208251953,25.2306060791016,0.0,0.390548408031464
InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,2.61799263954163,301.511871337891,97.690673828125,14.6443758010864,0.0366840735077858,38.998363494873,25.6083087921143,120.364303588867,0.443287938833237,389.159271240234,4.45206451416016,1.0,0.173523664474487
InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,1.18566429615021,460.504119873047,58.6339797973633,13.9051933288574,0.0267851538956165,30.4391326904297,33.0714454650879,239.065216064453,0.484924793243408,513.841003417969,2.56868004798889,1.0,0.0717489868402481
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,9.2000150680542,190.896224975586,136.567520141602,13.4057378768921,0.0409380830824375,44.7209129333496,11.8427581787109,62.5115928649902,0.678773164749146,247.842864990234,37.3468894958496,1.0,0.373988658189774
InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,0.82706218957901,282.470123291016,169.08561706543,19.3355255126953,0.0428197979927063,76.3515853881836,31.1587238311768,127.551002502441,0.264996498823166,366.065521240234,11.4635887145996,2.0,0.230691328644753
InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.496150642633438,407.226654052734,60.2280387878418,11.3901109695435,0.0243662353605032,28.1538791656494,34.8314476013184,190.360015869141,0.405153214931488,424.366180419922,17.4574527740479,1.0,0.175294801592827
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.920625567436218,137.505554199219,144.174957275391,8.67843627929688,0.0308095030486584,40.611270904541,16.0739650726318,38.7326316833496,0.337058454751968,281.680511474609,23.8549060821533,0.0,0.187653392553329
InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,8.5885066986084,216.440719604492,184.005645751953,16.7821159362793,0.0419085249304771,73.6843948364258,11.8427581787109,86.6728973388672,0.633866548538208,326.024139404297,31.7350635528564,1.0,0.352618426084518
InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,13.614236831665,194.049102783203,160.338424682617,18.8505668640137,0.0531919598579407,56.8219375610352,16.8759651184082,68.7685852050781,0.580948829650879,281.518371582031,19.8040828704834,0.0,0.351063817739487
InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,0.143041133880615,284.782257080078,162.605941772461,15.8902139663696,0.035517729818821,72.7479782104492,30.3907222747803,127.408226013184,0.290784299373627,383.994262695312,5.39934682846069,1.0,0.151613429188728
InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,5.75798225402832,131.13655090332,232.263854980469,13.0810499191284,0.0359962470829487,84.4047775268555,19.4371719360352,47.6550788879395,0.38882240653038,306.030670166016,12.8449354171753,0.0,0.236620470881462
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,4.85222005844116,144.665832519531,237.232391357422,13.4243516921997,0.0351516492664814,90.5986328125,20.8671722412109,55.2476196289062,0.398700773715973,345.553924560547,14.4905014038086,1.0,0.164421781897545
InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,1.55398094654083,283.322296142578,48.9271049499512,12.4607620239258,0.0375042408704758,16.2560024261475,20.8899307250977,94.133674621582,0.497509658336639,296.279144287109,0.879172146320343,1.0,0.243415161967278
InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3,0.287454515695572,465.363555908203,148.181243896484,18.1790332794189,0.0296295136213303,90.9158325195312,43.3334808349609,285.521392822266,0.225085705518723,536.782165527344,1.99356770515442,3.0,0.217419430613518
InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,4.21093130111694,251.919464111328,72.6514587402344,18.2784423828125,0.0563157089054585,23.5805511474609,21.2015151977539,81.765739440918,0.257808536291122,263.398223876953,9.30912590026855,4.0,0.175761759281158
InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,10.2367115020752,217.757827758789,117.654411315918,16.9004421234131,0.0503870770335197,39.4627304077148,20.0511379241943,73.0386428833008,0.399423480033875,290.143859863281,13.9285669326782,2.0,0.256222575902939
InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,6.9805064201355,382.129791259766,41.8400421142578,16.1604347229004,0.0381169430911541,17.7389144897461,29.9778594970703,162.011489868164,0.488007932901382,365.141540527344,15.5378656387329,1.0,0.258643597364426
InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.508326768875122,296.201263427734,69.2562484741211,10.4523992538452,0.0286008603870869,25.3102149963379,24.2238941192627,108.248977661133,0.444196999073029,325.039672851562,0.850374281406403,2.0,0.192425072193146
InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.858068466186523,363.730712890625,24.2424278259277,10.4502906799316,0.0269356034696102,9.40541076660156,32.7026519775391,141.117752075195,0.465961277484894,387.442993164062,0.247026458382607,1.0,0.0720965266227722
InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,0.986830174922943,221.863128662109,110.28092956543,12.3265027999878,0.0371119193732738,36.6291580200195,20.216344833374,73.6905212402344,0.604933142662048,309.133148193359,13.920069694519,0.0,0.138233885169029
InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,3.16832375526428,248.265502929688,64.8233947753906,9.69670391082764,0.0309710875153542,20.2954845428467,17.0719299316406,77.7291717529297,0.46658119559288,247.259155273438,3.72055673599243,2.0,0.381613403558731
InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,1.8550877571106,293.719665527344,86.0671081542969,8.02278518676758,0.0211244449019432,32.6871490478516,25.6951026916504,111.550849914551,0.229195594787598,379.786773681641,7.80330514907837,0.0,0.0946466848254204
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,11.4762105941772,129.886459350586,259.142059326172,16.6480255126953,0.0427938438951969,100.81364440918,19.9023780822754,50.5295372009277,0.46854367852211,320.834716796875,13.1701259613037,0.0,0.286295801401138
InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,0.541590392589569,377.645477294922,51.7959289550781,10.5523653030396,0.0245723035186529,22.2433166503906,30.9426536560059,162.176605224609,0.480688333511353,429.44140625,0.0,1.0,0.0680053532123566
InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,0.958339095115662,316.638824462891,98.6562271118164,16.1164894104004,0.0388073213398457,40.9714431762695,29.4191017150879,131.498550415039,0.190361648797989,322.483795166016,2.23703861236572,6.0,0.189274147152901
InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,18.3215160369873,,,,,0.0,
InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,1.94456362724304,283.565643310547,79.5746459960938,14.0489959716797,0.0386875160038471,28.8967590332031,25.6083087921143,102.974113464355,0.459243059158325,359.105316162109,1.85303795337677,1.0,0.0937117338180542
InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,3.56871628761292,278.429412841797,57.7074813842773,11.4035768508911,0.0339253954589367,19.3976135253906,21.1303081512451,93.5903930664062,0.474806219339371,313.400299072266,6.96379995346069,2.0,0.165455833077431
InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,3.4356791973114,336.259857177734,108.225311279297,19.004566192627,0.0427563600242138,48.1045455932617,31.3215160369873,149.462509155273,0.319557011127472,386.640594482422,9.9764347076416,2.0,0.101044669747353
InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,0.380438506603241,274.003875732422,115.988777160645,13.3350868225098,0.0341931730508804,45.2347717285156,20.5919303894043,106.859504699707,0.358534932136536,344.88916015625,2.57308840751648,2.0,0.336031466722488
InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1,0.07879588752985,457.131317138672,119.123359680176,22.2093505859375,0.0385408587753773,68.645393371582,51.473445892334,263.424041748047,0.239072218537331,507.632446289062,2.44425344467163,2.0,0.208795085549355
InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,3.12783360481262,294.739379882812,28.9825668334961,12.4462203979492,0.0384472571313381,9.38229274749756,19.0015163421631,95.4136047363281,0.498373985290527,301.720977783203,7.45658922195435,2.0,0.193950444459915
InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,16.5212383270264,208.41325378418,109.432632446289,18.5779876708984,0.0584496706724167,34.78271484375,10.0827579498291,66.243293762207,0.701161861419678,241.581634521484,22.6839828491211,1.0,0.376232892274857
InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,17.2848815917969,192.06640625,167.793548583984,19.6154022216797,0.0545084364712238,60.3821754455566,15.4271717071533,69.1170043945312,0.407264024019241,274.241729736328,25.6811141967773,2.0,0.2759148478508
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,11.4459781646729,202.599090576172,156.049865722656,17.3356761932373,0.0483360588550568,55.9671173095703,17.1227588653564,72.6619491577148,0.507710754871368,311.317077636719,24.0308990478516,1.0,0.255588263273239
InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,0.533742189407349,286.647155761719,129.4970703125,14.1728572845459,0.0340575613081455,53.8894577026367,34.0294799804688,119.286560058594,0.251945078372955,346.53857421875,4.67817163467407,4.0,0.157146871089935
InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.729579329490662,249.151596069336,64.4087982177734,7.04538249969482,0.0224689804017544,20.1960487365723,19.3635158538818,78.1240768432617,0.637060701847076,269.247283935547,28.2301445007324,1.0,0.276179373264313
InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,0.941406786441803,254.113357543945,79.5605087280273,13.4053573608398,0.0401750318706036,26.5472602844238,21.1879291534424,84.7909851074219,0.40827602148056,310.406433105469,2.72961187362671,2.0,0.166304036974907
InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,0.0331714451313019,276.230224609375,216.957077026367,20.4008331298828,0.0413652844727039,107.000480651855,33.6299285888672,136.233245849609,0.273009747266769,440.677185058594,4.6636643409729,2.0,0.175796866416931
InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,1.747114777565,212.980484008789,122.245086669922,11.0895214080811,0.0330807752907276,40.979679107666,20.216344833374,71.3964996337891,0.50446617603302,295.155792236328,20.2138385772705,1.0,0.273667603731155
InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,1.49008738994598,341.608673095703,57.7030067443848,9.32178401947021,0.0233446303755045,23.0414848327637,28.9822731018066,136.408325195312,0.320008009672165,399.311676025391,12.5680255889893,0.0,0.0750084295868874
InChI%3D1S%2FC10H18O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7-8%2C11H%2C4-6H2%2C1-3H3%2Ft7-%2C8%2B%2C10%2B%2Fm0%2Fs1,4.12444019317627,295.031341552734,47.8028106689453,10.6956377029419,0.0311977006494999,16.3884353637695,30.4042739868164,101.146827697754,0.528392553329468,302.048828125,13.859227180481,1.0,0.283343851566315
InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,8.52802562713623,278.508453369141,65.837532043457,12.0582799911499,0.0350179225206375,22.6708889007568,19.3635158538818,95.9032592773438,0.577921748161316,293.226409912109,29.5431060791016,1.0,0.233971536159515
InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,1.69104051589966,347.707946777344,29.9034538269043,11.0836305618286,0.0293519496917725,11.2918853759766,26.8842735290527,131.298477172852,0.560956358909607,365.507873535156,6.7895450592041,1.0,0.082998275756836
InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,4.78901672363281,240.120269775391,137.681579589844,21.3592014312744,0.0565354600548744,52.016357421875,22.7851371765137,90.7178802490234,0.297381103038788,264.720581054688,2.8794858455658,2.0,0.187592387199402
InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,3.43051815032959,325.460632324219,131.53434753418,16.2592601776123,0.0355786420404911,60.110538482666,32.5974807739258,148.733871459961,0.389753848314285,406.152557373047,12.9534044265747,2.0,0.207315981388092
InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,28.2690124511719,123.279563903809,220.510940551758,12.3722562789917,0.0359877794981003,75.8095703125,12.0603790283203,42.3823432922363,0.332887500524521,306.366607666016,25.6122627258301,0.0,0.755373358726501
InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,8.08876132965088,274.746276855469,196.000152587891,23.6317806243896,0.0502006597816944,92.266372680664,29.3919296264648,129.335830688477,0.349955379962921,383.456817626953,12.2286891937256,0.0,0.211476296186447
InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,9.42571640014648,261.393768310547,67.9686584472656,10.9946813583374,0.033381711691618,22.3863220214844,18.0299301147461,86.0932846069336,0.673323392868042,281.489440917969,32.2339935302734,1.0,0.298523545265198
InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,2.69593858718872,299.803314208984,88.9039611816406,8.79486656188965,0.0226259380578995,34.5576171875,22.2783088684082,116.535720825195,0.351452738046646,388.707275390625,28.0181484222412,0.0,0.111906878650188
InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.977014899253845,268.837432861328,104.960655212402,7.64272689819336,0.0204461365938187,39.2340927124023,22.4571018218994,100.490921020508,0.574389457702637,326.608612060547,27.1051387786865,1.0,0.248535916209221
InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.387407213449478,331.698059082031,63.211109161377,10.5163450241089,0.0266297813504934,24.962646484375,30.4110660552979,130.990600585938,0.400769293308258,356.888427734375,0.708217799663544,2.0,0.171093374490738
InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,2.93151044845581,451.237731933594,82.5615768432617,19.4124393463135,0.0363665521144867,44.0713119506836,41.0762405395508,240.870376586914,0.313850402832031,512.122314453125,6.80333185195923,1.0,0.128780692815781
InChI%3D1S%2F2C21H22N2O2.H2O4S%2Fc2%2A24-18-10-16-19-13-9-17-21%286-7-22%2817%2911-12%2813%295-8-25-16%2914-3-1-2-4-15%2814%2923%2818%2920%2819%2921%3B1-5%282%2C3%294%2Fh2%2A1-5%2C13%2C16-17%2C19-20H%2C6-11H2%3B%28H2%2C1%2C2%2C3%2C4%29%2Ft2%2A13-%2C16-%2C17-%2C19%3F%2C20-%2C21%2B%3B%2Fm00.%2Fs1,,,,,,,118.308479309082,,,,,12.0,
InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,1.61050474643707,375.511505126953,103.500129699707,22.2087688446045,0.0463637374341488,49.577766418457,28.8095169067383,179.874374389648,0.257154077291489,383.436553955078,5.12641954421997,1.0,0.112550802528858
InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,5.86433935165405,416.554138183594,124.814064025879,18.4403553009033,0.0340625010430813,67.5703659057617,30.4042739868164,225.509170532227,0.435015439987183,479.451507568359,16.2912006378174,1.0,0.239683777093887
InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.0768148377537727,350.149108886719,184.614974975586,15.0716981887817,0.028183825314045,98.7254638671875,33.6631011962891,187.247177124023,0.216043516993523,448.394714355469,1.13824474811554,4.0,0.203545659780502
InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,2.11198043823242,190.022048950195,115.037300109863,9.7610855102539,0.0319973342120647,35.093204498291,17.5445518493652,57.9680023193359,0.446474432945251,264.712585449219,18.0137939453125,0.0,0.272993803024292
InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,5.63553857803345,172.144912719727,196.347671508789,15.2571201324463,0.0414041429758072,72.3526611328125,19.3539657592773,63.4341239929199,0.463573008775711,347.345733642578,9.8031063079834,1.0,0.190252125263214
InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,1.12099874019623,144.134902954102,227.188446044922,7.79682779312134,0.0209974087774754,84.3603744506836,23.7667579650879,53.5206527709961,0.377435147762299,329.060699462891,15.9514036178589,1.0,0.204858437180519
InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,1.02785968780518,136.497482299805,214.269729614258,11.5296297073364,0.0328697487711906,75.1587982177734,20.4019641876221,47.8788452148438,0.342803776264191,332.977935791016,6.09822797775269,1.0,0.166753813624382
InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0,96.1790771484375,156.48161315918,12.2749404907227,0.0485827066004276,39.5367546081543,7.99337911605835,24.3006706237793,0.433564394712448,183.290893554688,14.4711780548096,1.0,0.461804836988449
InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,1.22657263278961,276.906646728516,97.4839782714844,19.1070938110352,0.0510351806879044,36.4970893859863,19.6339302062988,103.671257019043,0.358029544353485,272.586669921875,11.1547250747681,3.0,0.261761009693146
InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,3.64639759063721,394.767944335938,31.786994934082,15.1390247344971,0.0354913845658302,13.5588998794556,30.9426536560059,168.390228271484,0.432430922985077,404.171112060547,9.67946815490723,1.0,0.154916271567345
InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,4.47843503952026,125.688545227051,254.176544189453,20.4639110565186,0.0538715235888958,96.5527954101562,16.5737934112549,47.7446899414062,0.228176265954971,125.688545227051,10.3711290359497,1.0,0.153453320264816
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,14.1345157623291,317.982330322266,60.9039688110352,16.0099849700928,0.0422553792595863,23.0756797790527,19.3635158538818,120.479141235352,0.577871263027191,325.089721679688,31.087495803833,1.0,0.228377759456635
InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,0.90988177061081,324.746429443359,131.252883911133,19.1103744506836,0.0419087782502174,59.8512229919434,34.6278953552246,148.08415222168,0.240300014615059,353.571044921875,1.47134637832642,2.0,0.202323764562607
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,13.5438785552979,230.267150878906,91.5385360717773,12.5076036453247,0.0388669446110725,29.4576206207275,14.9431371688843,74.1012802124023,0.520833790302277,263.304656982422,15.8710479736328,0.0,0.483215779066086
InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.541112542152405,262.234558105469,109.779541015625,14.9008359909058,0.0400544926524162,40.8395385742188,22.3519306182861,97.5549545288086,0.428198307752609,331.830444335938,8.88986492156982,0.0,0.0925065875053406
InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,11.0958242416382,181.688125610352,108.320381164551,10.2734346389771,0.0354246012866497,31.4138317108154,6.98917198181152,52.6911010742188,0.971684873104095,231.91162109375,56.4518661499023,1.0,0.373753756284714
InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,4.69610214233398,262.280456542969,90.5803298950195,13.4025917053223,0.0379826612770557,31.9622459411621,24.2747230529785,92.5484771728516,0.481080412864685,339.990051269531,6.1918478012085,1.0,0.213993474841118
InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,3.83263516426086,270.511901855469,56.3074951171875,16.4222526550293,0.050248708575964,18.4023818969727,13.1831369400024,88.4085388183594,0.538345456123352,270.511901855469,9.82747077941895,2.0,0.166586115956306
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,1.45146632194519,240.602081298828,87.98046875,11.9526319503784,0.0363763459026814,28.9088459014893,22.5147228240967,79.0576477050781,0.493833303451538,321.896850585938,3.30162215232849,1.0,0.11196544021368
InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,,,,,,,16.6963443756104,,,,,0.0,
InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,2.84492969512939,251.903762817383,117.177673339844,12.7564487457275,0.0345626920461655,43.248104095459,27.7879295349121,92.9730072021484,0.122065909206867,369.081451416016,1.58158898353577,0.0,0.124977208673954
InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,3.69570422172546,243.121307373047,38.025806427002,9.55386638641357,0.0339817330241203,10.690845489502,18.5683097839355,68.3528518676758,0.617441117763519,258.939971923828,13.711597442627,1.0,0.221564680337906
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,4.2637038230896,234.958404541016,95.882827758789,11.4516839981079,0.034613836556673,31.7219944000244,21.5499305725098,77.7339324951172,0.554238498210907,284.003387451172,18.9093322753906,0.0,0.335192173719406
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,2.89848756790161,184.479629516602,142.880386352539,8.44441223144531,0.025795491412282,46.773323059082,13.64075756073,60.3912506103516,0.449470728635788,327.360015869141,30.8166656494141,0.0,0.199925646185875
InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,5.68021965026855,234.03303527832,66.0905685424805,11.3059015274048,0.0376708172261715,19.8353404998779,16.3275508880615,70.2388381958008,0.60963761806488,272.997924804688,16.5368404388428,1.0,0.192768275737762
InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,9.44916248321533,192.890090942383,107.699829101562,23.3674869537354,0.0777387619018555,32.3734817504883,12.6447582244873,57.9808158874512,0.420636683702469,160.652435302734,15.7646999359131,2.0,0.23176221549511
InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,1.04916942119598,226.457000732422,73.2268371582031,6.62781810760498,0.0221160352230072,21.9448986053467,16.2699298858643,67.8655014038086,0.714009404182434,254.886581420898,31.9856624603271,1.0,0.308901399374008
InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,2.79809665679932,239.956848144531,116.310195922852,14.024341583252,0.0393646880984306,41.4374885559082,25.0767230987549,85.4887161254883,0.380082637071609,301.879241943359,18.1307392120361,2.0,0.191340863704681
InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,0.0,54.7144355773926,238.328414916992,8.93563556671143,0.0304925888776779,69.8404388427734,10.7575855255127,16.0336742401123,0.272291779518127,231.931671142578,7.50641441345215,1.0,0.306040614843369
InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,0.0,99.4828491210938,314.181640625,6.40131092071533,0.0154746435582638,129.965789794922,30.2807579040527,41.1525230407715,0.162995100021362,413.664489746094,10.7345304489136,0.0,0.217010170221329
InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.681819260120392,229.400268554688,145.782760620117,12.0796747207642,0.0321967490017414,54.6952209472656,25.8719291687012,86.0670928955078,0.33776119351387,299.059051513672,14.3227729797363,2.0,0.191861912608147
InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,5.91496467590332,169.680130004883,158.792709350586,13.7519960403442,0.0418664589524269,52.1590957641602,17.8407573699951,55.7353172302246,0.479131400585175,309.269866943359,9.2007532119751,1.0,0.197765305638313
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,9.37861728668213,85.4630661010742,280.649627685547,12.6889314651489,0.0346585400402546,102.749382019043,21.4155864715576,31.2891139984131,0.413545697927475,300.143035888672,11.847975730896,0.0,0.251303434371948
InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,1.5851628780365,267.0107421875,20.6167011260986,11.0445613861084,0.0383988469839096,5.92992925643921,20.7615165710449,76.7996139526367,0.5,267.0107421875,5.1099967956543,2.0,0.0734926536679268
InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,1.23862862586975,62.6171760559082,348.568145751953,5.98088979721069,0.0145454844459891,143.326095581055,23.1747932434082,25.7472648620605,0.142810046672821,411.185302734375,8.4466028213501,0.0,0.198917925357819
InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,1.20580399036407,329.813415527344,177.296829223633,18.4015827178955,0.0362871438264847,89.9090423583984,37.6771011352539,167.251770019531,0.276937991380692,466.898101806641,11.1362743377686,1.0,0.0669617801904678
InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,0.240259259939194,168.931579589844,212.096054077148,10.1275854110718,0.0265796612948179,80.8144607543945,24.0447578430176,64.3675994873047,0.339994519948959,331.858795166016,3.76655411720276,2.0,0.318322151899338
InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,0.0,351.178436279297,150.479797363281,15.3892164230347,0.0306766927242279,75.4894256591797,42.8598594665527,176.171569824219,0.260415077209473,458.057098388672,3.54500365257263,3.0,0.162676706910133
InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,,,,,,,36.143482208252,,,,,4.0,
InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,15.3935661315918,121.468765258789,325.333068847656,13.2814655303955,0.0297256279736757,145.359420776367,29.4123783111572,54.2724685668945,0.653269469738007,384.840087890625,15.1439599990845,0.0,0.396946519613266
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.298971027135849,92.9673156738281,145.099685668945,4.86687231063843,0.0204432867467403,34.5434494018555,10.5471715927124,22.1324520111084,0.5,238.067016601562,36.3754539489746,0.0,0.198054999113083
InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,2.66931629180908,250.696502685547,113.374168395996,14.5243368148804,0.0398942790925503,41.2762107849121,24.111930847168,91.2712478637695,0.40962690114975,306.486419677734,4.25798368453979,1.0,0.177199512720108
InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,4.00941467285156,278.251861572266,160.872344970703,18.1498260498047,0.041331872344017,70.6429443359375,31.4899291992188,122.187141418457,0.311061859130859,404.864135742188,10.6570024490356,1.0,0.106447644531727
InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,9.46329498291016,264.467834472656,35.9875564575195,13.1702814102173,0.0438343957066536,10.8126564025879,17.603515625,79.4607925415039,0.661579966545105,246.724853515625,17.6917419433594,1.0,0.350636571645737
InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,5.8083963394165,173.728302001953,122.703178405762,14.6667718887329,0.0494777783751488,36.3730850219727,16.2177581787109,51.4985389709473,0.471541583538055,227.316802978516,10.1521615982056,1.0,0.193486675620079
InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,1.47766447067261,229.118408203125,115.991493225098,17.8045711517334,0.0515910163521767,40.0298156738281,16.5403442382812,79.0710372924805,0.372160762548447,220.149597167969,17.434886932373,3.0,0.270037800073624
InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,4.50907325744629,125.924522399902,230.563507080078,19.6426849365234,0.0551005452871323,82.1931381225586,15.7785863876343,44.8905868530273,0.228948265314102,259.762359619141,4.76061677932739,1.0,0.153675153851509
InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,60.6614799499512,,,,,5.0,
InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,5.27707386016846,211.929580688477,260.156219482422,17.4832553863525,0.037034060806036,122.816055297852,35.5119285583496,100.048950195312,0.301302284002304,397.829864501953,4.30753517150879,0.0,0.18223349750042
InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.552210450172424,394.306060791016,117.808479309082,10.5821876525879,0.0206637121737003,60.3314361572266,28.6442737579346,201.929870605469,0.47148671746254,478.053833007812,16.0591793060303,1.0,0.209037065505981
InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.59859561920166,237.940170288086,159.412506103516,10.0469074249268,0.0252846106886864,63.3429832458496,25.0427227020264,94.5461654663086,0.226982742547989,300.280853271484,3.51653051376343,4.0,0.213865876197815
InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,,,,,,,40.2346878051758,,,,,3.0,
InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,0.713654458522797,216.261352539062,267.552368164062,14.3377933502197,0.0296349450945854,129.445510864258,32.1403427124023,104.630210876465,0.308893978595734,475.668762207031,2.51592779159546,0.0,0.157588109374046
InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,3.44911479949951,257.412139892578,71.6514587402344,11.8407936096191,0.0359832979738712,23.5778865814209,19.3635158538818,84.7049713134766,0.559560000896454,284.62890625,18.5012702941895,1.0,0.303332686424255
InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,2.56594038009644,37.2037544250488,328.945831298828,6.26967477798462,0.0171232614666224,120.443374633789,20.7999992370605,13.6221389770508,0.260772943496704,348.213043212891,4.67736196517944,1.0,0.23927104473114
InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,3.06810736656189,486.109893798828,52.9374732971191,17.1730632781982,0.0318581722676754,28.5358047485352,40.2234115600586,262.036254882812,0.357797801494598,515.986083984375,8.25126552581787,1.0,0.128179311752319
InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,3.91151356697083,160.107238769531,193.014343261719,12.8200263977051,0.0363048501312733,68.1575317382812,22.2847576141357,56.5373268127441,0.370684623718262,289.322509765625,12.6152296066284,0.0,0.225817576050758
InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.146437883377075,339.381927490234,112.563819885254,14.2477378845215,0.0315253250300884,50.8727416992188,25.821102142334,153.382217407227,0.339600324630737,395.675018310547,4.50688695907593,3.0,0.258689552545547
InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,0.0,246.262634277344,119.270401000977,6.74918699264526,0.0184639599174261,43.5972709655762,31.4538955688477,90.0171356201172,0.416658699512482,329.421844482422,15.046046257019,1.0,0.223426312208176
InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,0.0,234.050094604492,80.1047210693359,9.459810256958,0.0301119387149811,25.1652851104736,21.7467231750488,73.527961730957,0.606658339500427,305.838989257812,5.04486656188965,1.0,0.118422865867615
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,5.91907739639282,215.087371826172,29.746955871582,12.4668111801147,0.0509193763136864,7.28307580947876,11.0543441772461,52.660774230957,0.515679061412811,215.087371826172,10.0696458816528,2.0,0.263350993394852
InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,4.84204721450806,240.333938598633,143.277725219727,18.7486228942871,0.0488739684224129,54.963005065918,25.0699291229248,92.1949005126953,0.425906836986542,340.972625732422,9.6428279876709,1.0,0.242122560739517
InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,0.406439065933228,392.157745361328,125.515182495117,14.0722579956055,0.027183685451746,64.9758148193359,38.997444152832,203.00944519043,0.216248527169228,420.933258056641,0.806765139102936,4.0,0.179498538374901
InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,6.89187717437744,294.444793701172,177.081665039062,23.5832080841064,0.050014603883028,83.4986953735352,31.1519298553467,138.838516235352,0.307006597518921,410.55322265625,4.18799257278442,1.0,0.1481723934412
InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,1.34365582466125,367.061950683594,104.198211669922,15.8072328567505,0.0335424765944481,49.1044654846191,29.4462738037109,172.981674194336,0.339877158403397,365.830963134766,10.4730195999146,2.0,0.265375077724457
InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,3.36853718757629,283.60205078125,25.5511302947998,13.7491416931152,0.0444735586643219,7.89921283721924,19.0015163421631,87.6764678955078,0.465595871210098,289.420043945312,4.01788854598999,2.0,0.181707128882408
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,5.6135048866272,211.0498046875,120.563659667969,15.8795013427734,0.047885574400425,39.9805335998535,19.2583446502686,69.9869537353516,0.436047166585922,254.719192504883,16.2056560516357,0.0,0.263501137495041
InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,7.070472240448,301.220458984375,170.358978271484,24.8662872314453,0.0527297966182232,80.3377838134766,32.1167221069336,142.049362182617,0.281295627355576,429.345275878906,11.8802833557129,2.0,0.196526169776917
InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,7.73908996582031,315.804718017578,47.2133255004883,22.7802391052246,0.0627523586153984,17.139289855957,21.9323081970215,114.642807006836,0.369088262319565,276.383209228516,8.4825496673584,3.0,0.19631652534008
InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,3.95652985572815,283.560424804688,65.2750625610352,9.82262134552002,0.0281583219766617,22.7702579498291,15.4747228622437,98.9159317016602,0.72658497095108,340.765502929688,5.86351633071899,1.0,0.279890567064285
InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,5.34013605117798,169.518737792969,103.991851806641,9.67278957366943,0.0353653207421303,28.4428730010986,12.9295511245728,46.3651695251465,0.652766108512878,227.989105224609,19.7798004150391,1.0,0.35086378455162
InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,1.72054123878479,271.759063720703,139.506942749023,15.4888830184937,0.037661474198103,57.3744583129883,29.9303092956543,111.765258789062,0.335459798574448,349.877502441406,18.1134624481201,2.0,0.160438537597656
InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,11.0746355056763,405.273071289062,96.951805114746,16.6090679168701,0.0330709777772427,48.6916084289551,28.2754802703857,203.538223266602,0.413069576025009,439.520660400391,25.9012088775635,1.0,0.181147009134293
InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,0.0,186.820693969727,121.363128662109,6.00406360626221,0.019482085481286,37.4021530151367,21.5879306793213,57.5751190185547,0.337834596633911,308.183837890625,20.9890327453613,0.0,0.164897680282593
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,4.37834310531616,220.230392456055,128.94499206543,18.5080413818359,0.0530049987137318,45.0244140625,22.7851371765137,76.8990325927734,0.338392823934555,220.19677734375,11.8632001876831,2.0,0.205735564231873
InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,2.25221109390259,186.400451660156,144.803268432617,7.12253999710083,0.0215050131082535,47.9593811035156,19.8279304504395,61.7365188598633,0.373046219348907,331.203704833984,26.8394298553467,0.0,0.107733801007271
InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.0,160.184280395508,187.748580932617,8.75184345245361,0.0251538269221783,65.3238983154297,15.4007577896118,55.7333755493164,0.340854078531265,347.932861328125,20.3542346954346,0.0,0.193016529083252
InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,12.0646505355835,193.671890258789,155.966384887695,22.0933361053467,0.0631891265511513,54.5318145751953,15.5491724014282,67.7151031494141,0.462030112743378,251.307281494141,16.2897186279297,1.0,0.294157326221466
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,15.0814237594604,266.158599853516,141.80680847168,25.0834789276123,0.0614843256771564,57.8522758483887,11.8427581787109,108.583511352539,0.638587474822998,312.602020263672,32.5170097351074,1.0,0.339341580867767
InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,1.82679712772369,164.18571472168,138.731918334961,8.01183319091797,0.0264488812536001,42.024341583252,17.8407573699951,49.734748840332,0.487146615982056,286.718780517578,7.89120864868164,1.0,0.335770219564438
InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,4.20483827590942,209.324356079102,111.409484863281,12.9246959686279,0.0402972660958767,35.7327919006348,21.607551574707,67.1374053955078,0.456806927919388,298.732879638672,10.0501937866211,1.0,0.149195104837418
InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,6.22979164123535,265.676818847656,90.2468948364258,13.7128009796143,0.0385273583233356,32.1210098266602,27.7371025085449,94.560691833496,0.475043147802353,299.136047363281,16.6673450469971,0.0,0.28706431388855
InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,1.25178790092468,287.677490234375,62.0686340332031,12.8490581512451,0.0367382429540157,21.7082653045654,20.9675159454346,100.614097595215,0.378663122653961,289.910369873047,4.71256256103516,3.0,0.258468717336655
InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,3.72269749641418,213.170715332031,144.166107177734,24.1532611846924,0.0675924271345139,51.5158538818359,20.656343460083,76.1737365722656,0.302698880434036,252.038162231445,11.0859889984131,3.0,0.192760556936264
InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,0.49544420838356,334.616668701172,159.193786621094,15.4540739059448,0.0312955565750599,78.6115646362305,36.7314796447754,165.237213134766,0.237950250506401,435.439147949219,2.95457720756531,3.0,0.249823182821274
InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,1.22979545593262,296.767272949219,30.4832496643066,8.34136486053467,0.0254892334342003,9.97565937042236,20.6971015930176,97.1172485351562,0.706711530685425,321.611724853516,3.98501563072205,1.0,0.111853905022144
InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,,,,,,,23.2051372528076,,,,,2.0,
InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,1.36880481243134,217.995834350586,158.875381469727,9.81241035461426,0.0260365083813667,59.8755569458008,13.64075756073,82.1563568115234,0.479308158159256,376.871215820312,31.3204517364502,0.0,0.139952003955841
InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,10.4883127212524,152.146942138672,179.521881103516,16.1156578063965,0.0485896095633507,59.5418128967285,17.3999652862549,50.4623985290527,0.454008400440216,266.937255859375,12.1538648605347,0.0,0.276288628578186
InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,1.11517155170441,289.479919433594,100.993934631348,8.41763973236084,0.0215574987232685,39.435489654541,22.4571018218994,113.03434753418,0.569150924682617,342.942626953125,27.0524406433105,1.0,0.24625052511692
InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,1.1116464138031,114.604118347168,188.448593139648,7.52084350585938,0.0248169470578432,57.1098594665527,17.5871715545654,34.7310905456543,0.286732971668243,303.052734375,18.0543975830078,0.0,0.218197420239449
InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,17.3174133300781,318.566650390625,87.154312133789,18.6315212249756,0.0459220074117184,35.3603286743164,14.5099296569824,129.249176025391,0.726159512996674,308.950134277344,37.5965995788574,1.0,0.384863525629044
InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,2.39727377891541,182.754165649414,161.445785522461,21.7316989898682,0.0631368458271027,55.5696296691895,18.7267570495605,62.9039764404297,0.328806936740875,192.244750976562,12.2013540267944,1.0,0.198836371302605
InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.958390593528748,244.093566894531,76.9798812866211,6.75216865539551,0.0210299808532,24.7161979675293,16.2699298858643,78.3719635009766,0.718996107578278,276.076843261719,32.3523826599121,1.0,0.317445576190948
InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,2.3396782875061,319.669097900391,132.165496826172,19.2950992584229,0.0427038967609406,59.7169456481934,31.3926887512207,144.437561035156,0.258839070796967,361.344390869141,8.3813304901123,3.0,0.221418976783752
InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,9.70140171051025,207.866424560547,137.645645141602,20.1683578491211,0.0583723708987236,47.558235168457,17.0129642486572,71.8203582763672,0.425883561372757,258.498748779297,20.0972232818604,1.0,0.218627825379372
InChI%3D1S%2FC16H27N%2Fc1-2-3-4-5-6-7-8-9-10-15-11-13-16%2817%2914-12-15%2Fh11-14H%2C2-10%2C17H2%2C1H3,3.43802571296692,501.213989257812,78.8451385498047,21.8499526977539,0.0376684926450253,45.7348442077637,47.2634124755859,290.733734130859,0.282651275396347,558.765014648438,6.01880645751953,1.0,0.115978896617889
InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.423786073923111,291.861541748047,80.583625793457,10.145468711853,0.0272401683032513,30.0129833221436,21.92551612854,108.702423095703,0.401249706745148,334.0341796875,1.78263318538666,2.0,0.37431925535202
InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,3.19061279296875,237.878387451172,96.9247436523438,10.1331701278687,0.0302660558372736,32.4507064819336,20.7479305267334,79.6424255371094,0.148478701710701,334.803131103516,2.6802670955658,0.0,0.149769186973572
InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,2.72669887542725,262.460662841797,113.822288513184,15.954704284668,0.0424008145928383,42.8293876647949,24.2747230529785,98.7594680786133,0.3874451816082,368.536956787109,3.00114631652832,1.0,0.174585074186325
InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,0.560295403003693,345.746673583984,140.712921142578,18.8913726806641,0.0388344116508961,68.4511489868164,32.8678932189941,168.191787719727,0.237805634737015,412.832824707031,2.3094003200531,2.0,0.197957754135132
InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.502375543117523,364.442626953125,79.5783996582031,10.1630182266235,0.0228885989636183,35.3344802856445,28.6442737579346,161.820175170898,0.473349720239639,400.419860839844,20.6385879516602,1.0,0.20480090379715
InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,3.70945906639099,209.240997314453,128.799575805664,12.7164421081543,0.0376180931925774,43.5394821166992,19.3113441467285,70.7319488525391,0.454501152038574,278.616729736328,5.75605058670044,1.0,0.198910474777222
InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,7.39701509475708,354.313262939453,37.650146484375,15.4928073883057,0.0395261570811272,14.7574806213379,26.8842735290527,138.877838134766,0.52226310968399,338.156585693359,14.144660949707,1.0,0.276798814535141
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,0.0,153.233139038086,223.69157409668,13.8250102996826,0.0366784371435642,84.3148803710938,19.5181713104248,57.7573585510254,0.264708876609802,322.997314453125,14.2750616073608,1.0,0.431733995676041
InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,1.45069718360901,320.5263671875,83.4018249511719,11.2182483673096,0.0277728792279959,33.688346862793,26.9351024627686,129.469635009766,0.119644358754158,403.928192138672,2.81446504592896,0.0,0.12166415899992
InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,6.09429693222046,116.422256469727,247.732147216797,8.7649154663086,0.0240692272782326,90.2127532958984,19.1003799438477,42.3956756591797,0.279885351657867,364.154418945312,19.7522754669189,0.0,0.212951257824898
InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,1.03797423839569,293.265655517578,72.3324890136719,12.1778287887573,0.0333093293011189,26.4446220397949,28.7018947601318,107.21736907959,0.423399031162262,360.502868652344,2.1573326587677,1.0,0.0979548022150993
InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,4.20453786849976,221.048812866211,126.779724121094,13.0286159515381,0.0374570079147816,44.0976066589355,19.4211368560791,76.8870849609375,0.50793445110321,334.987274169922,6.52251815795898,1.0,0.222293540835381
InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.93338143825531,199.171539306641,98.2022399902344,7.60940027236938,0.0255886726081371,29.2027721405029,15.7383441925049,59.2283935546875,0.491292715072632,216.436859130859,20.0777435302734,2.0,0.224844977259636
InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,1.22832345962524,185.502731323242,176.190002441406,15.6701335906982,0.0433244369924068,63.7266426086426,18.3647575378418,67.0949935913086,0.43228867650032,324.347045898438,16.144115447998,1.0,0.180824369192123
InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,3.54654049873352,316.654998779297,78.8076400756836,12.8659400939941,0.0325338952243328,31.1654758453369,21.6618957519531,125.225219726562,0.546405911445618,349.487396240234,25.1211452484131,1.0,0.195747256278992
InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,2.9372239112854,466.611358642578,105.987861633301,24.3483409881592,0.0425224825739861,60.6885681152344,56.807788848877,267.181304931641,0.229145035147667,475.761108398438,4.36575412750244,2.0,0.183492049574852
InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,5.24170970916748,111.400253295898,302.487945556641,18.9716377258301,0.0458375923335552,125.196197509766,22.217586517334,46.107250213623,0.293390810489655,305.380523681641,8.44734668731689,0.0,0.179367944598198
InChI%3D1S%2FC13H22N.ClH%2Fc1-4-14%285-2%2C6-3%2912-13-10-8-7-9-11-13%3B%2Fh7-11H%2C4-6%2C12H2%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,40.8294448852539,,,,,0.0,
InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,4.86713314056396,249.713684082031,68.1806793212891,8.93361949920654,0.0281024798750877,21.6742515563965,18.9879302978516,79.382568359375,0.243879184126854,317.894348144531,2.30090141296387,0.0,0.164927110075951
InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,1.88767981529236,303.713592529297,68.6332626342773,8.23339176177979,0.0221121571958065,25.5553798675537,22.7951011657715,113.086807250977,0.405542314052582,372.346862792969,14.7993497848511,0.0,0.0950225442647934
InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,3.24447393417358,230.752532958984,64.9033355712891,10.870174407959,0.036766305565834,19.1890506744385,10.8847579956055,68.2233428955078,0.545291900634766,223.3935546875,13.3707218170166,2.0,0.440886080265045
InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,4.19584131240845,251.804992675781,109.452667236328,11.2585697174072,0.0311649292707443,39.5406150817871,24.6435165405273,90.9664840698242,0.535645842552185,320.378509521484,14.964747428894,0.0,0.324218541383743
InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,5.28302764892578,202.224182128906,152.598007202148,14.6677951812744,0.0413384363055229,54.1451568603516,14.9363441467285,71.7536315917969,0.600044727325439,306.226501464844,19.3101100921631,1.0,0.321850091218948
InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,1.3275260925293,228.682220458984,89.6471328735352,7.66423749923706,0.0240764394402504,28.5373134613037,16.2699298858643,72.7962646484375,0.643676042556763,267.23828125,32.8861045837402,1.0,0.260570973157883
InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,2.74863910675049,155.825317382812,201.054748535156,15.5068645477295,0.0434511937201023,71.7524337768555,20.9267578125,55.6109504699707,0.28859880566597,281.514495849609,12.3942012786865,2.0,0.23945440351963
InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,4.40626764297485,255.907989501953,92.1339492797852,14.3940944671631,0.0413573570549488,32.0664749145508,22.5147228240967,89.0667114257812,0.469004660844803,326.541656494141,10.0837287902832,1.0,0.192444369196892
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,13.6455593109131,303.623931884766,67.4361190795898,18.9404220581055,0.051044087857008,25.0228500366211,19.3635158538818,112.662712097168,0.580548107624054,293.372375488281,19.3770885467529,1.0,0.307953417301178
InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,4.90593862533569,378.133117675781,217.282943725586,18.9912624359131,0.031895786523819,129.373748779297,46.1426887512207,225.146514892578,0.268412441015244,549.183837890625,2.01039361953735,2.0,0.182991549372673
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,13.7227153778076,191.392044067383,110.788276672363,18.1065578460693,0.0599197149276733,33.4780349731445,15.3627576828003,57.8349075317383,0.595431268215179,229.610961914062,20.5012626647949,0.0,0.35981348156929
InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B,3.40742516517639,475.292205810547,108.486053466797,19.7390670776367,0.0338126122951508,63.3317985534668,44.5386161804199,277.465270996094,0.336263597011566,531.372253417969,11.3959226608276,1.0,0.184024453163147
InChI%3D1S%2FC12H11NO3S%2Fc14-17%2815%2C16%2912-7-4-8-13%2810-12%299-11-5-2-1-3-6-11%2Fh1-8%2C10H%2C9H2,4.95055723190308,310.171844482422,177.177322387695,19.8818702697754,0.0407959446310997,86.3472213745117,38.1946868896484,151.161987304688,0.237717106938362,468.658386230469,0.245047137141228,4.0,0.280326962471008
InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,4.08023262023926,236.661666870117,102.302459716797,8.80481052398682,0.0259756408631802,34.6768646240234,17.2279300689697,80.2198181152344,0.250435680150986,338.964141845703,5.7887601852417,0.0,0.140902906656265
InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,4.02217197418213,238.997314453125,65.2374725341797,13.085844039917,0.0430123209953308,19.8475074768066,14.9431371688843,72.711296081543,0.51909738779068,265.288391113281,13.2606239318848,2.0,0.177729547023773
InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,0.335424661636353,536.212951660156,66.0532379150391,28.1795349121094,0.0467891730368137,39.7816314697266,44.2842407226562,322.942901611328,0.209955886006355,554.107177734375,2.46347379684448,2.0,0.0740679726004601
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,9.54403591156006,195.525268554688,190.912063598633,17.2974586486816,0.0447613559663296,73.7755432128906,19.1599655151367,75.5582580566406,0.4180548787117,339.276336669922,19.7158851623535,1.0,0.210457667708397
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,2.75489544868469,239.758758544922,90.0374908447266,10.6135520935059,0.0321821495890617,29.6940269470215,20.7479305267334,79.0715408325195,0.139904662966728,329.796234130859,4.71219968795776,0.0,0.140554934740067
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,13.6455593109131,303.623931884766,67.4361190795898,18.9404220581055,0.051044087857008,25.0228500366211,19.3635158538818,112.662712097168,0.580548107624054,293.372375488281,19.3770885467529,1.0,0.307953417301178
InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,,,,,,,24.6883087158203,,,,,1.0,
InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,6.06763887405396,287.855926513672,107.177619934082,20.2383499145508,0.0512319803237915,42.338752746582,13.1831369400024,113.712745666504,0.517098367214203,288.925415039062,15.7719478607178,2.0,0.277611494064331
InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.955899119377136,295.993011474609,60.632999420166,8.60146141052246,0.0241189952939749,21.6233043670654,23.4151020050049,105.558799743652,0.1672582924366,356.626007080078,0.689066231250763,0.0,0.136309921741486
InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,7.64044570922852,145.954010009766,234.275360107422,19.896993637085,0.052328921854496,89.078369140625,19.1911716461182,55.4959983825684,0.366105407476425,240.222503662109,17.2763233184814,0.0,0.222823843359947
InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,2.8649685382843,292.147766113281,93.1830062866211,12.5969953536987,0.0326913818717003,35.9062805175781,25.6083087921143,112.573524475098,0.453236699104309,376.524505615234,3.99132776260376,1.0,0.200786650180817
InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,2.79915642738342,481.389892578125,99.0786437988281,20.302619934082,0.0349762625992298,57.512035369873,45.1846199035645,279.431701660156,0.204458981752396,490.824493408203,1.7759416103363,4.0,0.169215217232704
InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,5.86045360565186,162.289794921875,125.08447265625,17.7512435913086,0.0617704652249813,35.9460601806641,8.81358623504639,46.6379127502441,0.5,162.289794921875,31.2637557983398,2.0,0.268515735864639
InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,6.13343667984009,304.117095947266,53.7653732299805,11.864483833313,0.0331518985331059,19.2416839599609,27.7371025085449,108.838180541992,0.507873058319092,312.230865478516,23.1852283477783,1.0,0.236114040017128
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,1.4534695148468,127.62825012207,236.708114624023,8.392653465271,0.0230354517698288,86.2413787841797,18.1111717224121,46.4996109008789,0.252347499132156,364.336364746094,18.0963649749756,0.0,0.248479709029198
InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,1.11424887180328,161.482833862305,213.178649902344,13.5918302536011,0.0362776294350624,79.8698272705078,19.877965927124,60.5013999938965,0.397027879953384,354.898895263672,7.84629583358765,1.0,0.169525042176247
InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,26.6320762634277,201.764801025391,97.310791015625,17.7928848266602,0.0594929344952106,29.1032829284668,8.75596523284912,60.3429260253906,0.601848840713501,213.54475402832,22.744743347168,0.0,0.557863891124725
InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,5.3689022064209,205.607849121094,184.631149291992,21.6571922302246,0.0554972514510155,72.0502777099609,19.4379653930664,80.236198425293,0.4108926653862,295.251495361328,11.1985807418823,1.0,0.248917564749718
InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,3.31642150878906,446.157470703125,55.1608352661133,16.0255584716797,0.0319668352603912,27.6531372070312,34.0362396240234,223.666900634766,0.404318630695343,478.581024169922,9.19310474395752,1.0,0.144845172762871
InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,5.28531169891357,299.225433349609,116.628211975098,15.258674621582,0.0366924144327641,48.5002708435059,24.2171020507812,124.43399810791,0.46796640753746,366.775604248047,13.4737501144409,1.0,0.260540932416916
InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,2.79126667976379,488.122985839844,37.0484085083008,17.3621692657471,0.0330600030720234,19.45676612854,43.3169975280762,256.348236083984,0.338333487510681,502.463592529297,7.68281745910645,1.0,0.121206320822239
InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.90225636959076,248.303298950195,215.120803833008,16.110034942627,0.0347630456089973,99.6921691894531,30.6271362304688,115.06974029541,0.336067259311676,449.811218261719,4.57484912872314,0.0,0.137271896004677
InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,3.44414949417114,209.252456665039,128.964462280273,10.3559894561768,0.0306193716824055,43.6179656982422,18.0299301147461,70.7727203369141,0.565056145191193,299.246368408203,15.882960319519,1.0,0.317084610462189
InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,4.1712121963501,267.853759765625,89.7294158935547,11.7210569381714,0.0327785462141037,32.0857315063477,15.4747228622437,95.7799987792969,0.662882149219513,305.246215820312,34.6932411193848,1.0,0.237474218010902
InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.832981705665588,115.442138671875,195.493453979492,7.31226062774658,0.0235169623047113,60.7858734130859,19.3271713256836,35.8950729370117,0.248176291584969,310.935607910156,16.6716346740723,0.0,0.183937773108482
InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,9.50305080413818,46.5889015197754,276.687591552734,3.67154741287231,0.0113572971895337,89.4465942382812,18.4767932891846,15.0610971450806,0.333333343267441,323.276489257812,26.6050891876221,0.0,0.640204966068268
InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.0467116311192513,84.9461441040039,198.58659362793,14.1197509765625,0.0497993677854538,56.3058052062988,11.7823791503906,24.0850143432617,0.385570347309113,191.702117919922,15.4387311935425,2.0,0.247555032372475
InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,3.24185991287231,279.889526367188,53.1098175048828,11.8128118515015,0.0354739800095558,17.6855354309082,21.1303081512451,93.2030334472656,0.490729004144669,308.036071777344,5.67401456832886,2.0,0.161214843392372
InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,2.77841448783875,309.332611083984,40.1022987365723,9.80253124237061,0.0280525255948305,14.0131425857544,27.8490676879883,108.091606140137,0.487777382135391,333.736755371094,7.65720081329346,1.0,0.178148671984673
InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,3.41524338722229,218.126312255859,130.41911315918,18.181999206543,0.0521653667092323,45.4569854736328,21.8203449249268,76.0269241333008,0.326055943965912,236.977630615234,11.2264156341553,1.0,0.198689684271812
InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,3.25525784492493,194.69091796875,156.58837890625,14.3149919509888,0.0407510288059711,55.0062561035156,23.4963436126709,68.3908843994141,0.398723244667053,288.157135009766,14.3302431106567,2.0,0.248984649777412
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,2.18615651130676,266.990997314453,73.7156372070312,9.37670040130615,0.0275213308632374,25.1154079437256,23.841516494751,90.9656066894531,0.134284555912018,340.706634521484,1.68922734260559,0.0,0.142807096242905
InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,2.91535019874573,302.270629882812,73.7582092285156,13.1288776397705,0.0349145494401455,27.7352123260498,21.92551612854,113.662467956543,0.385390371084213,331.675109863281,0.713406205177307,2.0,0.352478742599487
InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,2.26239705085754,349.585510253906,98.1929168701172,11.9152536392212,0.0266097094863653,43.9686698913574,26.3526878356934,156.536834716797,0.377485722303391,378.423919677734,4.63340711593628,2.0,0.308752775192261
InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,1.48132598400116,156.267791748047,239.415374755859,10.5183658599854,0.0265827998518944,94.7326354980469,18.6351718902588,61.8325347900391,0.203294321894646,395.683166503906,9.14176559448242,0.0,0.203030183911324
InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,3.67947173118591,212.389862060547,177.227874755859,8.30258750915527,0.0213095713406801,69.0511245727539,15.3807582855225,82.7508544921875,0.464115828275681,389.617736816406,34.4360733032227,0.0,0.147976875305176
InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,1.5409072637558,221.328018188477,110.15975189209,11.879280090332,0.0358362533152103,36.5166091918945,18.8895511627197,73.3675308227539,0.470096230506897,262.305603027344,19.8675060272217,2.0,0.255195647478104
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,6.21948623657227,206.951538085938,68.9289855957031,11.107048034668,0.0402603559195995,19.0161647796631,11.8427581787109,57.0938949584961,0.838823616504669,247.771881103516,23.5781898498535,1.0,0.210752800107002
InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,0.745598316192627,504.954223632812,171.690811157227,21.4497947692871,0.0317002199590206,116.173728942871,46.0374450683594,341.674743652344,0.19098873436451,581.342956542969,1.92545640468597,4.0,0.179609343409538
InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,1.69299006462097,290.335174560547,166.051177978516,23.5297813415527,0.0515567176043987,75.7834854125977,23.2115516662598,132.505004882812,0.311341047286987,333.860107421875,4.82345151901245,3.0,0.289427250623703
InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.335889756679535,334.666473388672,190.350875854492,12.7621774673462,0.024308105930686,99.937515258789,31.7538948059082,175.705703735352,0.167289659380913,393.03515625,1.96762263774872,7.0,0.197788462042809
InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,129.245025634766,206.773574829102,11.059250831604,0.032912615686655,69.4797668457031,18.9819641113281,43.4287300109863,0.278384417295456,269.852081298828,5.39500617980957,1.0,0.385559141635895
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,6.50937986373901,150.974731445312,223.20573425293,20.0368270874023,0.0535485669970512,83.5192260742188,21.9159641265869,56.4917945861816,0.352715224027634,287.569915771484,8.5884141921997,2.0,0.224617183208466
InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,4.78606081008911,210.88948059082,31.4335651397705,9.92282962799072,0.0409487634897232,7.61707735061646,12.3811368942261,51.1033821105957,0.741925239562988,220.292633056641,16.3449230194092,1.0,0.265783756971359
InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,7.2180609703064,208.227310180664,145.328369140625,14.0609073638916,0.039769995957613,51.3816680908203,19.9695510864258,73.6199493408203,0.560090601444244,297.286468505859,19.5715637207031,0.0,0.338468432426453
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,1.7691707611084,157.090591430664,175.365478515625,15.2820692062378,0.0459671840071678,58.3013229370117,19.1667575836182,52.2257232666016,0.360040187835693,269.527648925781,11.9556226730347,1.0,0.219104617834091
InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,7.9135193824768,217.161804199219,48.1557655334473,18.8531684875488,0.071058876812458,12.7765703201294,10.0895509719849,57.6168441772461,0.545916140079498,189.907440185547,15.0340185165405,2.0,0.290357887744904
InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,4.7653021812439,303.625122070312,110.494758605957,15.9509334564209,0.0385176725685596,45.7580718994141,30.8306884765625,125.737190246582,0.453823357820511,373.714141845703,9.51233959197998,1.0,0.24506214261055
InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3,1.07924568653107,408.25927734375,123.037406921387,16.376522064209,0.0308236852288246,65.3693695068359,37.6638603210449,216.906814575195,0.216476455330849,412.127471923828,0.99256557226181,4.0,0.198368266224861
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.725660681724548,494.536712646484,102.614547729492,16.3283958435059,0.0273438170552254,61.2764015197754,45.9614105224609,295.313201904297,0.186916083097458,536.801330566406,0.888967394828796,4.0,0.299379050731659
InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.579146921634674,331.865997314453,102.072792053223,14.1614627838135,0.0326347015798092,44.293342590332,27.7371025085449,144.009536743164,0.467953950166702,427.815826416016,2.86526155471802,0.0,0.102309085428715
InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,4.28322172164917,232.532730102539,242.417892456055,16.9758396148682,0.0357423238456249,115.136528015137,29.869930267334,110.441566467285,0.294774770736694,397.417633056641,10.342456817627,3.0,0.19381158053875
InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,3.66828918457031,291.052185058594,61.7255859375,10.8062534332275,0.030631897971034,21.7754154205322,22.5147228240967,102.676750183105,0.522183895111084,331.778198242188,10.9656438827515,1.0,0.167834520339966
InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,2.97834777832031,154.583770751953,134.080001831055,6.20278882980347,0.0214879363775253,38.7040367126465,16.7343444824219,44.6227340698242,0.421117931604385,288.663757324219,27.6873455047607,0.0,0.121619291603565
InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,0.0,307.164642333984,48.836540222168,8.19362926483154,0.0230157356709242,17.3858661651611,25.550687789917,109.350975036621,0.662963390350342,347.827758789062,5.41868734359741,1.0,0.115164667367935
InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,6.86249446868896,278.936920166016,102.454109191895,22.360767364502,0.0586295090615749,39.0750770568848,14.1479301452637,106.384033203125,0.471571564674377,302.429046630859,18.6944980621338,2.0,0.16896003484726
InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,9.02155017852783,161.245803833008,246.510818481445,16.7199211120605,0.0410046577453613,100.516418457031,19.4371719360352,65.7490463256836,0.38908514380455,341.582305908203,10.925573348999,0.0,0.236822351813316
InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,3.22007465362549,219.636169433594,123.376609802246,18.1600933074951,0.052942905575037,42.3197555541992,21.8203449249268,75.3380126953125,0.314166814088821,239.703353881836,8.45502281188965,1.0,0.191778019070625
InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,1.60715961456299,362.701416015625,87.2950134277344,10.8021106719971,0.0240048803389072,39.2824440002441,37.5562400817871,163.214340209961,0.330121904611588,390.973754882812,19.484676361084,1.0,0.144771233201027
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,1.67778337001801,162.901062011719,167.773635864258,10.4788808822632,0.0316893942654133,55.4785003662109,16.5979652404785,53.8672637939453,0.254671931266785,330.674713134766,11.4956359863281,0.0,0.254047274589539
InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,5.88111686706543,249.757919311523,96.7475051879883,14.8986310958862,0.0429968163371086,33.5235366821289,21.1235160827637,86.54248046875,0.527730345726013,305.359771728516,11.2418117523193,1.0,0.296375304460526
InChI%3D1S%2FC11H18N2O2S.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,60.9994812011719,,,,,4.0,
InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,3.52220273017883,244.166641235352,119.490379333496,15.4349002838135,0.0424435660243034,43.4535140991211,26.4611377716064,88.7929153442383,0.398590117692947,336.531341552734,10.8120317459106,1.0,0.126062422990799
InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,4.14381456375122,336.985168457031,50.2751045227051,13.1815071105957,0.0340378507971764,19.4695491790771,24.7554817199707,130.500961303711,0.502277791500092,348.117980957031,19.6602993011475,1.0,0.179938569664955
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,11.6038112640381,191.571792602539,187.053497314453,11.0786876678467,0.0292602945119143,70.8231887817383,12.3071718215942,72.5339279174805,0.476484477519989,378.625305175781,36.1017227172852,0.0,0.231378927826881
InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,1.46270227432251,238.710418701172,128.287857055664,13.9176959991455,0.0379230566322803,47.0814208984375,24.9139308929443,87.6063079833984,0.332659155130386,272.369079589844,11.2737684249878,1.0,0.201584324240685
InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,2.52177858352661,187.082595825195,185.704040527344,15.7870216369629,0.0423486791551113,69.2279815673828,24.2035503387451,69.7418899536133,0.311620384454727,266.574157714844,9.39819526672363,1.0,0.190625265240669
InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,0.255293875932693,253.844223022461,178.694564819336,21.7703380584717,0.0503315255045891,77.2923278808594,31.953929901123,109.797470092773,0.269535571336746,314.104888916016,5.18134498596191,1.0,0.225494459271431
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.986830174922943,221.863128662109,110.28092956543,12.3265027999878,0.0371119193732738,36.6291580200195,20.216344833374,73.6905212402344,0.604933142662048,309.133148193359,13.920069694519,0.0,0.138233885169029
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,4.76235485076904,238.608551025391,98.5299987792969,14.2177696228027,0.0421718917787075,33.21826171875,19.4211368560791,80.4441375732422,0.507396936416626,315.814971923828,10.8195085525513,1.0,0.208197668194771
InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,1.86450958251953,245.201507568359,153.065368652344,21.0073890686035,0.0527470149099827,60.9608688354492,22.6223430633545,97.6556396484375,0.262844502925873,245.628494262695,9.22963809967041,2.0,0.215590640902519
InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29,1.2094087600708,384.432098388672,115.102043151855,20.6603355407715,0.0413592047989368,57.4973983764648,35.159481048584,192.036972045898,0.262967467308044,418.236236572266,6.04363536834717,2.0,0.228908434510231
InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.612314581871033,216.546447753906,122.174240112305,13.9278106689453,0.0411188639700413,41.382942199707,21.9831371307373,73.348762512207,0.384555906057358,272.587951660156,8.0075569152832,2.0,0.202815592288971
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,1.66407573223114,292.402374267578,136.161926269531,18.2527503967285,0.0425904616713524,58.354133605957,25.8787231445312,125.313209533691,0.284440249204636,362.532867431641,1.59580540657043,3.0,0.267242729663849
InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,8.63265895843506,163.585113525391,239.34049987793,15.1959428787231,0.0377140156924725,96.4364166259766,20.6731719970703,65.9126358032227,0.389370679855347,355.736145019531,18.3741989135742,1.0,0.198769107460976
InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,40.8579635620117,,,,,2.0,
InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,5.55952453613281,264.130767822266,68.3752288818359,10.5585327148438,0.0317544117569923,22.7351722717285,15.4747228622437,87.825065612793,0.679154396057129,311.712585449219,14.1219396591187,1.0,0.245661273598671
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,6.65415477752686,167.534423828125,185.306060791016,14.9395236968994,0.0423407293856144,65.3834838867188,19.1599655151367,59.1129302978516,0.39520263671875,304.141632080078,19.2459163665771,1.0,0.202089697122574
InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,6.04140853881836,180.306442260742,186.101135253906,9.73820114135742,0.0265775099396706,68.1888732910156,20.680757522583,66.0656509399414,0.273102194070816,366.407592773438,19.9782543182373,0.0,0.208355635404587
InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,0.241000354290009,160.529693603516,253.370315551758,9.54240417480469,0.0230548549443483,104.869972229004,24.7559642791748,66.4432373046875,0.38729339838028,369.416015625,17.2283554077148,1.0,0.212869361042976
InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.421791970729828,373.149383544922,61.6905860900879,10.4194316864014,0.0239615309983492,26.825532913208,31.7378597259521,162.26025390625,0.436604499816895,390.697723388672,19.2726993560791,1.0,0.188902601599693
InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,3.55729341506958,196.44026184082,157.442352294922,24.4527072906494,0.0690983608365059,55.7161102294922,19.6915512084961,69.5167922973633,0.304292470216751,214.93830871582,7.8253116607666,2.0,0.185684844851494
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,9.12227153778076,135.588714599609,124.167266845703,15.8571100234985,0.0610461756587029,32.2531929016113,8.74917221069336,35.2199821472168,0.662332355976105,197.137496948242,24.9173278808594,1.0,0.364921301603317
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,1.85976850986481,270.735168457031,145.241012573242,16.0985279083252,0.0387006029486656,60.4167976379395,24.9139308929443,112.619369506836,0.307228475809097,336.473846435547,10.2631845474243,2.0,0.252720803022385
InChI%3D1S%2FC20H34O%2Fc1-7-19%285%2C21%2914-11-16-15%282%299-10-17-18%283%2C4%2912-8-13-20%2816%2C17%296%2Fh7%2C16-17%2C21H%2C1-2%2C8-14H2%2C3-6H3%2Ft16-%2C17%3F%2C19%2B%2C20%2B%2Fm0%2Fs1,5.34818410873413,508.464874267578,82.6361236572266,22.647216796875,0.0383136160671711,48.8462982177734,58.6729621887207,300.554107666016,0.293146342039108,538.055725097656,5.77714443206787,1.0,0.160423412919044
InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,31.6251010894775,,,,,0.0,
InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,1.90471351146698,315.181945800781,36.9628028869629,19.3067398071289,0.0548261478543282,13.0162563323975,23.8618946075439,110.989669799805,0.349363148212433,315.181945800781,6.57505083084106,3.0,0.129669025540352
InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,0.600274443626404,5.28337335586548,350.786041259766,0.997329354286194,0.00280094076879323,124.904182434082,20.1200008392334,1.88124775886536,0.183313235640526,356.069427490234,9.89004611968994,0.0,0.289203733205795
InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.699467778205872,301.576904296875,144.480041503906,16.0381641387939,0.0359554179012775,64.4463195800781,28.9655151367188,134.520462036133,0.3036068379879,399.319305419922,1.91084957122803,2.0,0.285148501396179
InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,12.03453540802,169.429946899414,104.530921936035,14.6161050796509,0.053351067006588,28.6373844146729,9.83596515655518,46.417179107666,0.697343468666077,205.583267211914,25.0826110839844,1.0,0.371335417032242
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,5.40515375137329,167.729370117188,91.3268814086914,10.3586559295654,0.0399861261248589,23.6588001251221,14.5607576370239,43.451343536377,0.16666667163372,259.056243896484,2.26430296897888,0.0,0.16666667163372
InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,12.4271297454834,130.19123840332,283.727142333984,15.6446094512939,0.03779636323452,117.439880371094,22.512378692627,53.888542175293,0.518916308879852,349.909973144531,12.827431678772,0.0,0.316302448511124
InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,5.1003885269165,273.863067626953,199.840255737305,19.8164939880371,0.0418331325054169,94.6649932861328,30.3499298095703,129.729843139648,0.33417209982872,434.345550537109,13.1522750854492,1.0,0.224007546901703
InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,1.51540529727936,370.903411865234,127.037422180176,11.6081123352051,0.0233122315257788,63.2571182250977,26.3526878356934,184.687942504883,0.375631362199783,432.605651855469,4.85668992996216,2.0,0.310881644487381
InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,1.14707338809967,313.491546630859,46.1436462402344,7.6353440284729,0.0212308038026094,16.5948791503906,28.9822731018066,112.74259185791,0.32842031121254,359.635192871094,5.92094326019287,0.0,0.0535108782351017
InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,0.769504010677338,285.233734130859,161.861404418945,20.0364208221436,0.0448146685957909,72.3674468994141,29.2427234649658,127.52661895752,0.199860855937004,305.581024169922,2.55562281608582,5.0,0.186783105134964
InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,1.18735778331757,240.587585449219,88.8733444213867,10.6593914031982,0.0323540382087231,29.2802925109863,20.1655158996582,79.2642059326172,0.406344592571259,228.835678100586,14.1181240081787,2.0,0.317272663116455
InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,6.26133298873901,268.052856445312,74.3172378540039,10.1008195877075,0.0295026339590549,25.4440002441406,20.6971015930176,91.7732849121094,0.643463611602783,306.307159423828,11.6181221008301,1.0,0.347709894180298
InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,14.4035053253174,337.590240478516,41.9752769470215,18.5965156555176,0.0489942207932472,15.9323682785034,20.6971015930176,128.137619018555,0.607556700706482,302.482757568359,19.655668258667,1.0,0.322004318237305
InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,3.18060994148254,225.313003540039,55.8619918823242,9.47615242004395,0.0337019748985767,15.706995010376,13.978343963623,63.3523788452148,0.507239401340485,224.432434082031,4.75260305404663,2.0,0.414494305849075
InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.468875855207443,230.136810302734,104.078872680664,6.30790138244629,0.0188737437129021,34.7847900390625,16.2699298858643,76.9153289794922,0.718521237373352,286.712951660156,34.1317329406738,1.0,0.317218124866486
InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,,,,,,,36.5766868591309,,,,,6.0,
InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,2.24944353103638,223.922576904297,187.451263427734,15.0120859146118,0.0364925637841225,77.112548828125,23.0555515289307,92.1158905029297,0.320595443248749,359.854797363281,3.49686431884766,2.0,0.298031270503998
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,7.48652458190918,340.053649902344,32.4319763183594,14.8196868896484,0.0397859290242195,12.0804452896118,26.8842735290527,126.665092468262,0.525565028190613,329.424987792969,8.51650524139404,1.0,0.278763711452484
InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.550231456756592,452.727478027344,60.6587219238281,12.3272829055786,0.0240117143839598,31.1413516998291,37.9250335693359,232.424057006836,0.377928704023361,469.300933837891,16.6610946655273,1.0,0.163515761494637
InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,5.93174076080322,296.940307617188,90.7488555908203,14.6571235656738,0.0378063805401325,35.1823463439941,30.8306884765625,115.120529174805,0.444610953330994,330.212127685547,15.7388849258423,0.0,0.268674403429031
InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,0.439991354942322,213.877334594727,177.478057861328,12.4960384368896,0.0319301560521126,69.4569931030273,24.0211372375488,83.7020492553711,0.278834581375122,391.355407714844,19.444522857666,0.0,0.122726194560528
InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,3.65176200866699,125.671752929688,283.552276611328,15.408748626709,0.0376535765826702,116.036407470703,26.9223785400391,51.4279022216797,0.477038651704788,312.629943847656,10.5695343017578,1.0,0.29011145234108
InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0,138.339736938477,201.383026123047,12.3998241424561,0.0364998318254948,68.4143981933594,18.9819641113281,46.9971580505371,0.274702072143555,285.712646484375,5.7039041519165,1.0,0.380970895290375
InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,1.58914828300476,253.913040161133,222.834930419922,10.4909629821777,0.0220052599906921,106.236106872559,31.8115158081055,121.052528381348,0.328552484512329,455.535003662109,4.36026954650879,0.0,0.200098872184753
InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,,,,,,,30.6483097076416,,,,,2.0,
InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,4.78210306167603,208.18896484375,37.6696586608887,16.8749618530273,0.0686368569731712,9.2614107131958,11.0543441772461,51.1850509643555,0.5,208.18896484375,7.56927490234375,2.0,0.179841175675392
InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,1.97705948352814,252.059143066406,364.325500488281,18.7819061279297,0.0304710827767849,224.564651489258,44.7255172729492,155.365386962891,0.235388368368149,520.901794433594,7.1795482635498,0.0,0.143682554364204
InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.030710743740201,156.743881225586,121.475830078125,5.82188034057617,0.0209254771471024,33.7969703674316,17.6575508117676,43.6092338562012,0.486536622047424,278.219696044922,23.4125423431396,0.0,0.162756025791168
InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,2.83575749397278,165.258636474609,185.330993652344,9.19091796875,0.0262156017124653,64.9751281738281,21.3607578277588,57.9379653930664,0.421857237815857,296.308807373047,22.8987598419189,1.0,0.254720419645309
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,29.078592300415,147.691741943359,239.665817260742,17.8749771118164,0.0461459383368492,92.8363647460938,10.7267932891846,57.2095108032227,0.384534329175949,387.357543945312,31.9054126739502,0.0,0.531400680541992
InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,0.901578545570374,369.694671630859,128.393264770508,21.332540512085,0.0428288653492928,63.9511375427246,33.8326873779297,184.14045715332,0.249498307704926,400.904815673828,7.90123653411865,3.0,0.217183887958527
InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,1.25753450393677,377.080139160156,251.577392578125,22.7520236968994,0.0361914448440075,158.156021118164,39.7507247924805,237.054260253906,0.203916251659393,597.795532226562,0.383282005786896,3.0,0.197927236557007
InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.727951288223267,250.537689208984,109.938613891602,14.404972076416,0.039960939437151,39.6302642822266,25.0767230987549,90.3129043579102,0.359585016965866,300.666839599609,7.47700071334839,2.0,0.192894145846367
InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,16.9529438018799,291.897979736328,58.5122108459473,17.4238777160645,0.0497242324054241,20.5032749176025,14.5099296569824,102.284019470215,0.731956720352173,259.865051269531,34.3113594055176,1.0,0.388215303421021
InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.0736048072576523,345.905578613281,134.623199462891,10.1182928085327,0.021056579425931,64.6903228759766,31.8822746276855,166.217590332031,0.287921130657196,480.528778076172,11.1920623779297,0.0,0.0693169757723808
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,5.73062038421631,174.165771484375,75.1967010498047,11.0377054214478,0.0442636981606483,18.7512359619141,13.2339649200439,43.4304084777832,0.643164932727814,222.030624389648,17.5788917541504,1.0,0.203332528471947
InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,4.99903297424316,269.247436523438,33.284553527832,11.3371477127075,0.0374742075800896,10.0696420669556,18.5683097839355,81.4559707641602,0.59903472661972,279.971435546875,13.5145606994629,1.0,0.214601278305054
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,97.244270324707,183.904647827148,5.25129413604736,0.018677981570363,51.70458984375,15.1539649963379,27.3401203155518,0.336679548025131,281.14892578125,22.1470375061035,0.0,0.192337721586227
InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,6.40982055664062,268.389587402344,107.280380249023,14.742283821106,0.0392426438629627,40.3020172119141,24.6435165405273,100.825912475586,0.49431374669075,303.633117675781,25.0016288757324,0.0,0.298709332942963
InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,2.18328499794006,187.790267944336,260.786590576172,16.5409088134766,0.0368741899728775,116.982833862305,26.240758895874,84.2383728027344,0.259337365627289,339.327331542969,8.65596294403076,1.0,0.158669963479042
InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,3.36940860748291,134.475082397461,244.651397705078,16.9491119384766,0.04470569267869,92.7538223266602,20.5823783874512,50.9830665588379,0.396290302276611,274.871063232422,11.1504669189453,1.0,0.242146223783493
InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,3.74135875701904,194.414123535156,213.059616088867,11.7336311340332,0.0287960413843393,86.8162002563477,28.1031360626221,79.2186508178711,0.359549582004547,341.560668945312,12.4308309555054,2.0,0.226403653621674
InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,8.70620059967041,352.917114257812,46.2440719604492,16.4451484680176,0.041199266910553,18.4588394165039,23.7906875610352,140.870819091797,0.561690390110016,338.389739990234,17.7079086303711,1.0,0.297695219516754
InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,1.43912303447723,215.702270507812,145.666564941406,11.9519462585449,0.0330740921199322,52.6393585205078,26.2983436584473,77.9480819702148,0.342278242111206,286.241607666016,14.2803745269775,2.0,0.224318832159042
InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,0.965484976768494,107.587112426758,199.955993652344,6.98071050643921,0.0226983167231083,61.4950866699219,17.5871715545654,33.0876731872559,0.321488827466965,307.543090820312,22.7422122955322,0.0,0.183834508061409
InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,3.15309453010559,459.696166992188,64.5724945068359,16.4187335968018,0.0313174054026604,33.8533325195312,37.129825592041,241.004287719727,0.379638344049454,471.961151123047,19.8579406738281,1.0,0.136003583669662
InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,7.58568668365479,160.569549560547,191.404571533203,15.599310874939,0.0443194806575775,67.3694610595703,18.5261726379395,56.5163269042969,0.395281612873077,270.873870849609,16.4354705810547,1.0,0.205633968114853
InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,,,,,,,58.901481628418,,,,,5.0,
InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,0.293284863233566,261.888732910156,150.901107788086,16.580587387085,0.0401671379804611,62.2904434204102,28.5899295806885,108.105003356934,0.38914880156517,399.3193359375,5.24203014373779,0.0,0.103620365262032
InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,2.73320841789246,398.160125732422,91.3330078125,19.1388607025146,0.0390993431210518,44.7068824768066,35.6910667419434,194.896636962891,0.330033451318741,457.598083496094,3.43062686920166,1.0,0.11857133358717
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,7.44099092483521,77.8647994995117,287.262542724609,11.2233934402466,0.0307382997125387,104.887397766113,21.4155864715576,28.4305667877197,0.409644156694412,307.777160644531,11.3045482635498,0.0,0.250082403421402
InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.899054944515228,272.37060546875,135.046157836914,11.8605155944824,0.0291115045547485,55.0200729370117,23.5295162200928,110.968360900879,0.253748625516891,299.227752685547,3.07125115394592,4.0,0.218229219317436
InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,5.49303483963013,217.592437744141,128.814346313477,14.5849294662476,0.0421034768223763,44.6221580505371,22.4163436889648,75.3754959106445,0.361336678266525,221.652618408203,10.7123670578003,2.0,0.230767548084259
InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,1.49526965618134,293.456481933594,150.368194580078,15.4313116073608,0.0347689352929592,66.7371139526367,35.9682731628418,130.243240356445,0.212690114974976,312.986083984375,2.78629970550537,5.0,0.227494657039642
InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,2.26312112808228,362.902069091797,59.9630889892578,13.5956869125366,0.0321513563394547,25.3563003540039,30.4110660552979,153.458633422852,0.333715349435806,377.934509277344,13.6475067138672,2.0,0.222106233239174
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,14.745135307312,53.8984069824219,231.355255126953,8.75382328033447,0.0306878555566072,65.9949340820312,8.96679306030273,15.3747186660767,0.333333343267441,264.560455322266,22.7199974060059,0.0,0.712559044361115
InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,6.9089560508728,329.039703369141,122.778114318848,22.8906784057617,0.0506635122001171,55.4733390808105,32.0658950805664,148.666000366211,0.315648287534714,331.061614990234,8.6477108001709,2.0,0.191249772906303
InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,4.06191253662109,196.714096069336,131.424072265625,11.128059387207,0.0339127220213413,43.1252555847168,19.8475513458252,64.5494079589844,0.465333878993988,262.253082275391,30.6585636138916,1.0,0.277167707681656
InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,2.22520875930786,278.361724853516,97.432144165039,7.44432926177979,0.0198096074163914,36.6144027709961,25.6951026916504,104.606636047363,0.230910569429398,375.793884277344,6.71648645401001,0.0,0.106442138552666
InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,4.24896955490112,195.039398193359,158.412490844727,20.91188621521,0.0591647326946259,55.9911918640137,18.8895511627197,68.9370422363281,0.379434138536453,260.602600097656,14.9120779037476,2.0,0.241596788167953
InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,,,,,,,35.6118965148926,,,,,6.0,
InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,1.08361577987671,489.171722412109,176.154922485352,25.931266784668,0.0389752425253391,117.200561523438,46.0374450683594,325.458984375,0.190817102789879,553.610046386719,1.26618134975433,4.0,0.179461821913719
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,4.43972778320312,260.566711425781,48.799243927002,13.6868495941162,0.0442416183650494,15.0968236923218,15.9079303741455,80.610466003418,0.471505552530289,285.568389892578,4.8187837600708,2.0,0.193905726075172
InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,5.09837770462036,243.48713684082,85.0005340576172,10.9210691452026,0.0332465097308159,27.9216289520264,19.4211368560791,79.9825286865234,0.546760857105255,310.315521240234,9.93582057952881,1.0,0.175126060843468
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,2.35864877700806,11.1328229904175,258.532135009766,2.35744118690491,0.00874211173504591,69.7170562744141,12.2399997711182,3.00213217735291,0.25,258.532135009766,16.0765762329102,0.0,0.5
InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,2.10340452194214,331.521026611328,92.8049697875977,12.9774885177612,0.0305837709456682,39.3795623779297,30.0286884307861,140.672988891602,0.108760438859463,424.325988769531,0.738799750804901,0.0,0.103349797427654
InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,7.30804443359375,209.011856079102,115.906997680664,13.8386573791504,0.0425911173224449,37.6603698730469,18.4563446044922,67.9118957519531,0.57377564907074,260.912536621094,24.6414413452148,0.0,0.347007542848587
InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,3.60616040229797,307.186981201172,208.318069458008,30.4866771697998,0.059139434248209,107.389022827148,33.7207221984863,158.3564453125,0.233461573719978,369.442535400391,8.74971675872803,2.0,0.195346176624298
InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.687130689620972,332.051940917969,99.6806411743164,10.1430997848511,0.023493941873312,43.0353813171387,31.8822746276855,143.357650756836,0.291741669178009,431.732574462891,11.5165481567383,0.0,0.0682657137513161
InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.241729080677032,236.328506469727,110.268020629883,14.8153104782104,0.0427451245486736,38.2185134887695,19.6339302062988,81.9106369018555,0.361556887626648,244.090911865234,13.1798143386841,3.0,0.265050649642944
InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,3.01329493522644,133.218353271484,248.336166381836,15.4859199523926,0.0405863896012306,94.7537841796875,22.6911716461182,50.8300628662109,0.398048311471939,295.845794677734,10.5084390640259,1.0,0.242370620369911
InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,6.53597736358643,203.684020996094,154.0810546875,15.6353454589844,0.0437028296291828,55.1248168945312,18.7107582092285,72.8710250854492,0.532572686672211,336.647674560547,11.2465467453003,1.0,0.218528717756271
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,39.1560249328613,233.332366943359,3.21209812164307,0.0117880180478096,63.5803642272949,13.5735864639282,10.6695623397827,0.25,272.488403320312,13.8313856124878,0.0,0.354643374681473
InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,1.35671019554138,291.773010253906,94.4134674072266,12.0948257446289,0.0313186161220074,36.4612007141113,25.6083087921143,112.678779602051,0.475317060947418,379.294586181641,3.27582287788391,1.0,0.107782803475857
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,2.82574987411499,238.046722412109,143.15544128418,16.2598743438721,0.0426542013883591,54.5711631774902,22.1719303131104,90.7439270019531,0.326332598924637,292.575042724609,11.1151247024536,2.0,0.305621832609177
InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,5.10441923141479,174.423477172852,217.317687988281,19.9567394256592,0.0509436875581741,85.1322860717773,19.8869647979736,68.328857421875,0.298063278198242,332.659912109375,13.9635887145996,1.0,0.417248457670212
InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,12.1741352081299,154.524139404297,174.077850341797,16.1229705810547,0.0490653477609158,57.2023277282715,16.8759651184082,50.7769432067871,0.534971296787262,262.550231933594,15.3115520477295,0.0,0.325246334075928
InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,1.98993289470673,375.101440429688,130.983627319336,15.1589374542236,0.0299533382058144,66.2888641357422,29.60227394104,189.833251953125,0.154963120818138,506.085083007812,7.37342548370361,0.0,0.0855061486363411
InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,1.47768187522888,290.057678222656,87.5139389038086,11.2681093215942,0.0298436339944601,33.042781829834,26.7791023254395,109.517555236816,0.35540983080864,316.002838134766,4.66608905792236,2.0,0.3285813331604
InChI%3D1S%2FC17H18O2%2Fc1-17%282%2C3%2914-7-9-15%2810-8-14%2919-16-6-4-5-13%2811-16%2912-18%2Fh4-12H%2C1-3H3,2.05077791213989,379.222198486328,173.419998168945,19.4813442230225,0.0352512784302235,95.839210510254,43.5262756347656,209.574188232422,0.265791296958923,491.839813232422,3.61818957328796,1.0,0.128366842865944
InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,2.65870046615601,287.880737304688,65.6405258178711,10.5278253555298,0.0297798942774534,23.205322265625,20.1655158996582,101.771957397461,0.432473361492157,289.075775146484,3.02982211112976,2.0,0.353728055953979
InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,5.50017595291138,160.642486572266,172.759689331055,20.5360507965088,0.0615954324603081,57.5984573364258,17.6779651641846,53.5585594177246,0.392114788293839,210.12028503418,11.2898206710815,0.0,0.238836407661438
InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,6.23188924789429,233.719512939453,123.403327941895,17.225118637085,0.0482330359518528,44.0701484680176,19.4211368560791,83.4665756225586,0.494645655155182,339.009582519531,8.95963764190674,1.0,0.179773390293121
InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,3.46117544174194,285.529266357422,60.3098640441895,9.3436861038208,0.0270174331963062,20.8575115203857,23.7906875610352,98.747200012207,0.58131068944931,314.143646240234,11.9693145751953,1.0,0.311669677495956
InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,3.43211603164673,287.556793212891,76.3610534667969,19.3273029327393,0.0531089715659618,27.7891502380371,14.1479301452637,104.647041320801,0.466913968324661,293.909423828125,23.9555511474609,2.0,0.168452322483063
InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.857069671154022,266.332458496094,129.893646240234,10.445351600647,0.0263621006160975,51.4672470092773,28.7855167388916,105.527862548828,0.258083432912827,319.719207763672,8.92280673980713,4.0,0.200389608740807
InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,10.3447933197021,148.042907714844,220.46907043457,14.1767072677612,0.0384701415896416,81.245491027832,20.1491718292236,54.5555839538574,0.454972088336945,321.521850585938,21.3791961669922,1.0,0.232139989733696
InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,11.4936809539795,288.63720703125,88.9508209228516,22.3710193634033,0.0592471621930599,33.5867614746094,23.316722869873,108.985946655273,0.472192406654358,273.217010498047,14.8863859176636,2.0,0.250268638134003
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,26.362642288208,140.624435424805,183.569549560547,14.3933076858521,0.0443972088396549,59.5121383666992,7.45358610153198,45.5895919799805,0.5,324.193969726562,40.5810012817383,0.0,0.500762104988098
InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,2.01156091690063,297.475250244141,93.1117630004883,9.07080459594727,0.0232235174626112,36.3682479858398,25.6951026916504,116.189971923828,0.355240732431412,390.587005615234,13.2494096755981,0.0,0.0853804126381874
InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,7.06277132034302,299.704406738281,77.5905227661133,15.3776912689209,0.0407577492296696,29.2745113372803,22.4638957977295,113.076950073242,0.487601637840271,308.795349121094,19.2603549957275,2.0,0.259353280067444
InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,1.55001270771027,134.536224365234,193.490325927734,9.38340187072754,0.028605617582798,63.4699668884277,16.4881725311279,44.1314506530762,0.365022003650665,281.102111816406,17.1284503936768,0.0,0.224032253026962
InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,0.438909947872162,240.538269042969,92.1642684936523,6.40144157409668,0.0192407369613647,30.6632843017578,19.3635158538818,80.0276870727539,0.644374489784241,293.686492919922,25.1409454345703,1.0,0.290758311748505
InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,0.174309119582176,364.714263916016,90.7352447509766,18.6651020050049,0.0409817174077034,41.3253211975098,31.9031028747559,166.108932495117,0.246498793363571,391.571411132812,2.35872197151184,1.0,0.115472048521042
InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.43367075920105,502.399505615234,76.5626754760742,13.5928392410278,0.023477939888835,44.3268928527832,41.0186195373535,290.870300292969,0.35413259267807,533.282104492188,16.1768112182617,1.0,0.153220057487488
InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,1.17545509338379,299.952850341797,15.0324554443359,7.35843944549561,0.0233612153679132,4.7350025177002,19.8951015472412,94.4807434082031,0.187427252531052,314.985321044922,1.26728188991547,0.0,0.0759071484208107
InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,0.0,95.6986389160156,265.320007324219,6.37206125259399,0.0176502279937267,95.7854690551758,23.7071723937988,34.5489921569824,0.208334013819695,361.018646240234,11.7775201797485,0.0,0.28050097823143
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,1.5410578250885,345.693450927734,163.383804321289,19.0453681945801,0.0374115481972694,83.1749801635742,29.5943088531494,175.984680175781,0.217999920248985,388.616424560547,7.17069053649902,4.0,0.204176470637321
InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,4.63153028488159,276.435577392578,218.14518737793,19.9105472564697,0.0402574241161346,107.890419006348,31.406343460083,136.7197265625,0.311814188957214,426.930633544922,12.6452827453613,2.0,0.210690677165985
InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.0,280.906677246094,60.0615081787109,7.4599027633667,0.0218785889446735,20.4790649414062,29.0706882476807,95.7802429199219,0.493609577417374,299.901672363281,20.2708282470703,1.0,0.230346888303757
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,6.46722555160522,200.597534179688,95.4121017456055,15.6945419311523,0.0530203767120838,28.2429008483887,16.3275508880615,59.3787994384766,0.526972889900208,274.155914306641,11.5163097381592,1.0,0.216230019927025