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

SMILES,FPSA-3,WNSA-1,apol,RNCG,RNCS,RPCG,THSA,RPCS,nHBAcc,PNSA-1
InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,0.0301446504890919,30.7808132171631,34.8890686035156,0.374400407075882,4.67544889450073,0.153885245323181,415.839172363281,1.73276662826538,1.0,71.8628845214844
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.036187756806612,49.9266738891602,22.9343433380127,0.123182572424412,1.64641845226288,0.125589475035667,346.175689697266,2.74217867851257,0.0,144.223510742188
InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,0.0358079709112644,261.600921630859,42.3431358337402,0.277961194515228,4.4883828163147,0.225426197052002,566.261413574219,5.13268947601318,1.0,416.777069091797
InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0222098641097546,37.3418731689453,28.4654808044434,0.278719544410706,22.3985805511475,0.0887477323412895,416.723205566406,1.86511754989624,0.0,89.6083374023438
InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,0.0488426648080349,84.3120498657227,19.9619655609131,0.364716380834579,12.5990772247314,0.2204759567976,276.916015625,5.34073066711426,1.0,219.019104003906
InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.0514275915920734,75.1693420410156,33.7275161743164,0.204258933663368,2.61186099052429,0.218649342656136,285.986694335938,1.51964616775513,5.0,176.146759033203
InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,0.0471288487315178,40.997989654541,23.3099308013916,0.461772978305817,10.2181482315063,0.27928751707077,313.115966796875,5.83242082595825,0.0,115.121742248535
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,0.0422583781182766,48.4992065429688,24.9139308929443,0.315129160881042,9.93479442596436,0.192031294107437,257.732574462891,1.83519017696381,1.0,134.098602294922
InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,0.0468500442802906,15.9708814620972,19.3635158538818,0.653121173381805,18.7117500305176,0.349662035703659,257.244110107422,13.2814073562622,1.0,49.3115005493164
InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,0.0455888919532299,56.7205505371094,18.63596534729,0.495194613933563,23.6077194213867,0.249291017651558,288.567718505859,11.1639699935913,1.0,168.689987182617
InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.031916294246912,116.507186889648,33.5879287719727,0.0934474021196365,1.30482482910156,0.0952422767877579,492.542663574219,1.92575621604919,0.0,236.542327880859
InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,0.0372838079929352,19.1430568695068,16.3275508880615,0.607515275478363,16.9265899658203,0.192901566624641,268.786407470703,4.438072681427,1.0,64.5311279296875
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%2C6-7H2,0.0598932988941669,40.3033142089844,22.3519306182861,0.401069730520248,14.1404495239258,0.213947087526321,301.719757080078,8.34891986846924,1.0,105.472145080566
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%2C1-3H3,0.0377071388065815,91.9593048095703,66.9289245605469,0.143050521612167,1.9758495092392,0.171554133296013,600.748046875,0.415827661752701,7.0,130.41535949707
InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,0.0466895662248135,44.7119293212891,24.9139308929443,0.325333058834076,5.99453020095825,0.142002567648888,311.000122070312,2.24629187583923,1.0,113.988250732422
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,92.8682174682617,16.6000003814697,0.16666667163372,8.48928165435791,0.5,304.742858886719,0.0,0.0,304.742858886719
InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,0.0306876469403505,46.4765548706055,17.1643447875977,0.308400213718414,6.72769212722778,0.268788844347,200.323226928711,0.0,1.0,153.614501953125
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.021865077316761,53.9133453369141,43.2050323486328,0.3845494389534,2.48599767684937,0.232796147465706,515.448547363281,0.674640536308289,0.0,102.729026794434
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.0664862468838692,48.9898719787598,16.164758682251,0.400645881891251,13.246940612793,0.244030743837357,187.46826171875,9.45810222625732,0.0,146.635131835938
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0515691637992859,78.3917388916016,21.9159641265869,0.340445816516876,8.63869953155518,0.216835856437683,289.961151123047,5.10385179519653,2.0,214.288909912109
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%2C9H2,0.0557340122759342,212.330337524414,48.9206886291504,0.168771281838417,4.54686784744263,0.118887647986412,403.769226074219,3.21915507316589,4.0,315.669921875
InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,0.049459058791399,36.1303596496582,8.13358592987061,0.624770998954773,39.2677841186523,0.346915006637573,196.978286743164,0.970990777015686,1.0,139.053955078125
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%29,0.0653697922825813,80.6147079467773,19.9619655609131,0.214274138212204,7.01152467727661,0.202936232089996,120.170959472656,2.01673436164856,5.0,214.354675292969
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.0535508915781975,65.8949584960938,28.5899295806885,0.412481009960175,10.4665689468384,0.249726191163063,362.033599853516,9.28660869598389,0.0,155.194702148438
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%2C1-5H3,0.0320649109780788,43.606029510498,46.5249977111816,0.186859801411629,1.08559727668762,0.0904548093676567,572.242980957031,0.0,5.0,73.3193206787109
InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,0.0357447788119316,36.490406036377,26.4035167694092,0.424511551856995,20.0929279327393,0.213705137372017,316.283905029297,3.25955820083618,1.0,100.354301452637
InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,0.0249621979892254,21.6050415039062,22.4571018218994,0.527802407741547,24.2603797912598,0.214147835969925,276.327728271484,1.3671361207962,1.0,67.0354843139648
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%29,0.0336909703910351,75.4463424682617,47.5338249206543,0.238273590803146,5.76789712905884,0.149945616722107,591.615112304688,3.35027527809143,2.0,114.999221801758
InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,0.0223419833928347,31.5881824493408,16.091136932373,0.475564211606979,38.5056114196777,0.151424869894981,348.809020996094,3.62451434135437,0.0,90.5601043701172
InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,0.0315404795110226,36.366382598877,28.1126880645752,0.339177906513214,2.65633535385132,0.309940248727798,359.039306640625,2.03716540336609,2.0,86.7381591796875
InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,0.0369156114757061,19.8469581604004,34.4694442749023,0.332225292921066,5.26424551010132,0.121431134641171,358.42529296875,1.44523227214813,2.0,50.8744926452637
InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,0.0389127358794212,103.787696838379,28.3703441619873,0.332711577415466,5.10715866088867,0.132301107048988,349.398040771484,1.04017281532288,0.0,224.804672241211
InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,0.0305154379457235,17.7479629516602,16.2699298858643,0.64323902130127,33.9812202453613,0.254211097955704,236.903472900391,2.72615718841553,1.0,61.2565307617188
InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,0.0356219224631786,55.659252166748,25.3539295196533,0.34218618273735,3.66414785385132,0.145012110471725,355.546752929688,0.975933134555817,1.0,144.331619262695
InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,0.0235851667821407,61.501220703125,31.8822746276855,0.287759810686111,11.1761484146118,0.0660388022661209,478.883697509766,0.533233463764191,0.0,128.426208496094
InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,0.0198558457195759,39.0243759155273,12.9975509643555,0.578054189682007,46.18603515625,0.184007868170738,338.521453857422,4.43291711807251,0.0,115.278877258301
InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,0.0254160910844803,2.7549204826355,18.5615158081055,0.16666667163372,0.314486503601074,0.0833333358168602,272.051513671875,2.07209849357605,0.0,10.1264657974243
InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,0.0385754853487015,28.5212249755859,9.7139654159546,0.836042761802673,52.5957794189453,0.36570930480957,249.450637817383,22.5650882720947,1.0,91.3085250854492
InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.0544221326708794,50.0415840148926,15.5491724014282,0.46602588891983,12.7808284759521,0.284510135650635,238.838500976562,10.8004131317139,1.0,153.215591430664
InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,0.0280171930789948,53.2859764099121,34.357479095459,0.296509265899658,11.2055158615112,0.252203226089478,426.471801757812,0.190354838967323,2.0,114.589057922363
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0308065917342901,12.1118259429932,17.603515625,0.77616161108017,16.9539222717285,0.123332180082798,306.047119140625,0.0,1.0,36.9386405944824
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-,0.0527589842677116,83.6034088134766,30.7899303436279,0.348272353410721,12.2194700241089,0.210458964109421,392.331146240234,8.12899780273438,2.0,179.390213012695
InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,0.0251462813466787,63.5556945800781,15.4007577896118,0.359045296907425,24.6048736572266,0.152107939124107,342.170349121094,0.487926125526428,0.0,185.74284362793
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%2C1-4H3,0.0331989713013172,111.184005737305,44.5110664367676,0.166259571909904,0.681823313236237,0.140999615192413,610.916564941406,0.0,6.0,156.101577758789
InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,0.0268593952059746,3.24737977981567,28.2686882019043,0.106487363576889,0.160746440291405,0.0676003396511078,319.689605712891,1.49396252632141,0.0,10.1579141616821
InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,0.0385233834385872,53.916820526123,24.28151512146,0.370631188154221,23.3165550231934,0.162536129355431,300.281158447266,9.96750736236572,2.0,126.587532043457
InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,0.02046824619174,76.2445678710938,23.2427577972412,0.451696962118149,20.5435161590576,0.2481559664011,313.719055175781,0.280950129032135,1.0,212.262268066406
InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,0.0236812848597765,20.3603019714355,19.3635158538818,0.633243381977081,29.0167922973633,0.273980647325516,280.485687255859,1.13735437393188,1.0,62.3959312438965
InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,0.0415392965078354,63.0756912231445,29.554723739624,0.323671162128448,2.90753531455994,0.16748870909214,410.469818115234,2.13048624992371,1.0,150.376129150391
InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,0.0298498496413231,41.3840980529785,24.6435165405273,0.535416007041931,13.7689800262451,0.324070870876312,347.298889160156,3.85698199272156,0.0,107.514358520508
InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0222855880856514,67.326904296875,40.6830673217773,0.313799649477005,1.76052153110504,0.213161021471024,511.417419433594,0.234853640198708,2.0,127.758331298828
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%2Fs1,0.0459823794662952,43.3290557861328,32.5906867980957,0.430741906166077,9.91176891326904,0.23100072145462,366.536224365234,7.95148515701294,1.0,102.198623657227
InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,0.0515374653041363,71.979866027832,22.9411373138428,0.301102817058563,1.59627771377563,0.137648597359657,409.444458007812,7.70402431488037,1.0,173.551727294922
InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,0.0483046397566795,13.5964393615723,16.2767238616943,0.51308262348175,18.0019969940186,0.27290004491806,239.368377685547,5.27643251419067,2.0,45.8384552001953
InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,0.0321905612945557,16.4370288848877,17.2279300689697,0.217903792858124,1.11015045642853,0.153654783964157,301.246368408203,3.31417965888977,0.0,54.5634117126465
InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,0.0196205507963896,32.9680976867676,31.8822746276855,0.182692155241966,4.06505632400513,0.0512381382286549,413.738128662109,1.41006469726562,0.0,79.6834869384766
InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,0.0414492674171925,160.379440307617,34.1783447265625,0.283772706985474,3.87913179397583,0.137083455920219,492.018432617188,6.26401376724243,1.0,290.081176757812
InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,0.0397542007267475,31.2760982513428,28.7018947601318,0.402765035629272,8.80190753936768,0.165264591574669,373.2802734375,3.78395104408264,1.0,79.1531448364258
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%2C1-2H3,0.0408907346427441,111.761978149414,39.8502731323242,0.19729195535183,0.0337119065225124,0.17197597026825,490.382690429688,3.33158206939697,4.0,185.250640869141
InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,0.0324015505611897,75.920036315918,45.1846199035645,0.204083532094955,3.09201979637146,0.169062048196793,524.136474609375,3.33893394470215,4.0,119.651351928711
InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,0.0322429873049259,32.1539115905762,24.2171020507812,0.510160505771637,23.3768272399902,0.221254453063011,351.690307617188,6.57545566558838,1.0,80.8877410888672
InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,0.0235701873898506,42.0533103942871,25.3718948364258,0.310888767242432,25.6485347747803,0.0989908128976822,460.415466308594,2.39791822433472,0.0,91.3377456665039
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%2C1H3,0.0359554216265678,54.771068572998,43.2050323486328,0.343831390142441,11.9559440612793,0.207774221897125,500.202056884766,4.50446367263794,0.0,98.3933181762695
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0536498129367828,44.7186546325684,22.7851371765137,0.321144431829453,7.49957942962646,0.196444407105446,238.530227661133,4.13281106948853,2.0,126.171890258789
InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,0.0245708432048559,26.3444957733154,16.2699298858643,0.64710658788681,34.701545715332,0.256288975477219,259.511291503906,1.92632627487183,1.0,84.1308975219727
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-,0.0443819053471088,158.137619018555,46.0950660705566,0.199881196022034,5.00361061096191,0.14341676235199,576.768188476562,4.26670980453491,2.0,227.136108398438
InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,0.0503518618643284,56.9667625427246,25.7159309387207,0.265454649925232,11.4456081390381,0.160900101065636,268.901428222656,3.36367058753967,1.0,139.140838623047
InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,0.0512114875018597,55.8071746826172,16.0731716156006,0.394323974847794,10.8256235122681,0.271044045686722,229.579345703125,0.664869606494904,1.0,174.480651855469
InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,0.0469855777919292,109.871208190918,33.450309753418,0.30671900510788,2.35845255851746,0.11171367764473,509.160491943359,3.26710534095764,1.0,197.864456176758
InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,0.0303094238042831,16.5012454986572,40.2234115600586,0.368350714445114,1.23676598072052,0.142149403691292,453.398132324219,2.85847425460815,1.0,36.1270713806152
InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,0.0423200055956841,49.3651733398438,28.3591022491455,0.286701619625092,9.8550786972046,0.268463432788849,309.393768310547,2.12758898735046,2.0,124.720703125
InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,0.0235703829675913,25.5594940185547,25.550687789917,0.516848385334015,24.3014907836914,0.223621174693108,336.693542480469,0.836877524852753,1.0,66.6111145019531
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0361311547458172,15.2932271957397,13.1763439178467,0.874144494533539,22.9279670715332,0.129341155290604,274.131561279297,3.45930123329163,1.0,50.9162254333496
InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,0.0225369781255722,48.0677299499512,38.0694465637207,0.244894787669182,9.57698917388916,0.0573998279869556,476.9091796875,0.994254767894745,0.0,100.790115356445
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,0.0486225634813309,51.6376495361328,18.0943431854248,0.436140477657318,27.4891510009766,0.191265404224396,282.360137939453,11.6872205734253,2.0,126.433792114258
InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,0.0370761267840862,62.2574577331543,19.9639644622803,0.304477363824844,0.905727446079254,0.168964266777039,309.950897216797,0.191293150186539,2.0,196.639450073242
InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,0.0573989786207676,90.847297668457,30.1939296722412,0.285271525382996,9.85466575622559,0.172388166189194,312.549591064453,6.63562774658203,0.0,197.655883789062
InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,0.0675433501601219,44.7284545898438,17.9247589111328,0.419312238693237,14.4850845336914,0.254016548395157,239.768676757812,8.26608753204346,1.0,129.013107299805
InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.0525854900479317,75.9943618774414,20.3079643249512,0.421178668737411,11.2030401229858,0.255148530006409,301.763916015625,5.46943140029907,1.0,191.867370605469
InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,0.0430482402443886,45.5672836303711,27.3106880187988,0.458809375762939,13.0533037185669,0.257470935583115,382.271881103516,5.9236159324646,1.0,105.059303283691
InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,0.0445448644459248,27.9942836761475,18.4563446044922,0.574418127536774,19.7777614593506,0.347115725278854,236.734420776367,7.38711214065552,0.0,95.7243728637695
InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,0.0381030924618244,37.3321914672852,20.216344833374,0.487374514341354,25.40016746521,0.245790988206863,270.883239746094,3.69484210014343,1.0,115.579704284668
InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,0.0364545285701752,70.404167175293,22.531551361084,0.361276686191559,7.37703323364258,0.335848987102509,343.463775634766,2.53487944602966,2.0,174.201751708984
InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,0.0319181680679321,35.4619979858398,27.5811023712158,0.335267573595047,4.00062847137451,0.257784575223923,314.0390625,0.243209302425385,3.0,93.7567520141602
InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,0.0492338575422764,103.685249328613,20.1641712188721,0.303528368473053,10.4334802627563,0.352824836969376,314.948455810547,4.18314123153687,0.0,259.440887451172
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%2C1-2H2,0.0475768372416496,58.8749504089355,16.1827583312988,0.587085962295532,27.4200496673584,0.312619924545288,258.707397460938,13.6517763137817,1.0,168.656661987305
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0158782359212637,101.334762573242,15.0867929458618,0.225695297122002,15.020359992981,0.500237584114075,324.134490966797,0.283172369003296,0.0,299.247161865234
InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,0.0400794744491577,37.9546852111816,21.5499305725098,0.53296959400177,19.4434909820557,0.322068750858307,285.590576171875,6.94669961929321,0.0,110.448654174805
InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,0.0518914498388767,47.234432220459,23.7363433837891,0.480864614248276,16.6114025115967,0.291127324104309,288.202209472656,8.62360572814941,0.0,134.048400878906
InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,0.0332765690982342,43.0034217834473,11.4739646911621,0.594525456428528,37.191707611084,0.270425617694855,249.127899169922,5.0431809425354,1.0,137.970825195312
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,0.050916749984026,94.6284103393555,19.5181713104248,0.272688388824463,17.010368347168,0.443430304527283,330.754058837891,5.50838756561279,1.0,233.32975769043
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0192850716412067,94.909065246582,21.7287578582764,0.194819450378418,8.66079711914062,0.202244848012924,394.716217041016,0.604231178760529,0.0,240.448867797852
InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,0.049151074141264,82.6427841186523,21.2727584838867,0.381090223789215,14.8686332702637,0.24265168607235,285.841461181641,4.23531436920166,2.0,218.592910766602
InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,0.0267742406576872,105.026275634766,24.5687580108643,0.301402568817139,6.57504034042358,0.282447218894958,382.008361816406,0.15988652408123,2.0,239.260192871094
InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,0.0502124987542629,29.9023609161377,38.0030326843262,0.248686894774437,5.39078330993652,0.0891024321317673,434.800018310547,2.6787633895874,4.0,61.4061584472656
InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,0.028703760355711,68.5682678222656,32.8102722167969,0.237101957201958,2.53890037536621,0.196231469511986,417.758239746094,0.771401882171631,4.0,131.292358398438
InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,0.0424882844090462,72.3175582885742,18.3891716003418,0.520342409610748,14.8187618255615,0.316354215145111,272.440124511719,11.7223262786865,0.0,213.974105834961
InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,0.0458626598119736,17.2464160919189,21.1235160827637,0.640988647937775,15.6077070236206,0.34344345331192,270.232727050781,12.2702417373657,1.0,52.2129325866699
InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,0.0327137559652328,21.1779232025146,28.6510677337646,0.443527340888977,15.1952800750732,0.235910564661026,317.300140380859,2.96429252624512,2.0,58.1610488891602
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,0.0360778421163559,124.508880615234,39.6883087158203,0.258456826210022,2.72516131401062,0.0745031982660294,552.608459472656,1.07779157161713,1.0,221.092697143555
InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,0.0259875152260065,65.3234481811523,38.5850677490234,0.251584976911545,0.730815172195435,0.315075814723969,408.93017578125,0.902563869953156,3.0,142.207061767578
InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,0.0311205312609673,20.2595882415771,18.5683097839355,0.61592823266983,8.67119884490967,0.222987800836563,320.462677001953,5.19439315795898,1.0,60.5593681335449
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%2C1-2H3,0.0306770578026772,118.836357116699,46.0374450683594,0.18797579407692,3.13705563545227,0.177267998456955,595.712280273438,0.735878825187683,4.0,176.184326171875
InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,0.0305588394403458,32.0606994628906,23.841516494751,0.127306953072548,1.72556531429291,0.127917096018791,354.102752685547,1.69221341609955,0.0,90.5406646728516
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.0293107107281685,119.89640045166,22.9287929534912,0.362385421991348,10.0623168945312,0.221260190010071,324.4423828125,6.47083139419556,0.0,314.313659667969
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%2C1-2H3,0.0350797288119793,108.330535888672,29.5131378173828,0.208062425255775,3.60855746269226,0.194940939545631,387.207763671875,0.147135108709335,4.0,216.815826416016
InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,0.0611785165965557,70.1059951782227,16.4191722869873,0.482346028089523,17.5005149841309,0.294250011444092,269.329528808594,11.4826049804688,1.0,185.91242980957
InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,0.0278438199311495,26.1734752655029,13.1763439178467,0.72569751739502,38.5440330505371,0.286775320768356,248.552764892578,3.02126336097717,1.0,86.7631378173828
InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,0.0315672047436237,79.9817504882812,25.4007587432861,0.360843002796173,3.75157952308655,0.17585751414299,358.134918212891,2.843829870224,1.0,217.028198242188
InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,0.0269894972443581,96.0376052856445,22.3803787231445,0.366767317056656,6.44890689849854,0.152148872613907,343.526397705078,3.40623497962952,1.0,265.951507568359
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%2C11H2,0.0397089943289757,8.0659408569336,30.0354804992676,0.477567970752716,7.5813250541687,0.174712404608727,331.759094238281,4.39450073242188,1.0,23.2023963928223
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%2Fs1,0.0297387409955263,72.8311080932617,56.807788848877,0.237873703241348,7.01147603988647,0.190481677651405,522.954711914062,2.76157069206238,2.0,120.37540435791
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,0.0498362258076668,92.1290283203125,35.2035140991211,0.324983388185501,4.93299913406372,0.187145680189133,450.179046630859,3.63910031318665,1.0,190.033737182617
InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.0585889145731926,50.3636894226074,15.5491724014282,0.463390409946442,16.1001358032227,0.295064926147461,214.084777832031,12.0235452651978,1.0,164.248641967773
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%2C1-5H3,0.0301741566509008,57.374828338623,46.2586517333984,0.201694160699844,2.43546485900879,0.195726349949837,590.626708984375,1.33699715137482,4.0,90.6593475341797
InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,0.0299280397593975,30.5941562652588,20.7479305267334,0.141303911805153,1.59977436065674,0.149598017334938,347.067016601562,3.30610513687134,0.0,88.1505737304688
InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,0.0565985180437565,33.2243919372559,15.7959651947021,0.455542147159576,21.6524772644043,0.231710523366928,252.886459350586,10.5078296661377,2.0,101.334861755371
InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,0.0334554761648178,12.3725614547729,27.8490676879883,0.471219152212143,8.79899978637695,0.170452907681465,367.884307861328,2.5678927898407,1.0,32.0070686340332
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%2Fs1,0.026797765865922,61.7049560546875,56.807788848877,0.240299105644226,7.36354780197144,0.192416131496429,470.970764160156,0.0726147368550301,2.0,112.901290893555
InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,0.0264817140996456,32.9737319946289,31.2062740325928,0.347093939781189,5.09069347381592,0.291010826826096,354.631042480469,1.04331636428833,2.0,77.5490341186523
InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,0.0297278948128223,42.7154426574707,31.788688659668,0.155320033431053,3.91256928443909,0.0986850187182426,412.719512939453,1.35789740085602,0.0,103.497512817383
InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,0.0364036895334721,45.2339935302734,31.26389503479,0.344407230615616,18.1159801483154,0.173381194472313,355.102416992188,2.61179757118225,2.0,109.672859191895
InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0427081473171711,100.614059448242,22.3223781585693,0.420676082372665,10.6864967346191,0.256668001413345,288.103393554688,3.77588438987732,1.0,257.473358154297
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,0.0596768073737621,35.721752166748,19.2583446502686,0.433552473783493,14.8411922454834,0.262060046195984,252.624633789062,10.1336889266968,0.0,103.710990905762
InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,0.0363403037190437,57.7029113769531,33.639102935791,0.254357188940048,3.81314158439636,0.205971166491508,342.310516357422,0.241575598716736,4.0,133.76335144043
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,0.0406555570662022,121.699920654297,46.1138954162598,0.258827358484268,7.45219135284424,0.142039716243744,538.084228515625,1.74752283096313,1.0,214.685104370117
InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,0.0547428168356419,44.2492294311523,20.9479293823242,0.283175587654114,9.93318939208984,0.192339435219765,301.244018554688,7.93972253799438,3.0,124.96898651123
InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,0.0476686656475067,56.9029159545898,30.3058948516846,0.296659052371979,7.0714054107666,0.157797455787659,345.473449707031,3.13125038146973,3.0,133.602966308594
InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,0.0418132990598679,42.7244567871094,22.8835163116455,0.507853507995605,10.3121843338013,0.285227626562119,343.167755126953,5.55264139175415,1.0,111.56941986084
InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,0.0408914089202881,52.682861328125,32.228687286377,0.332853883504868,3.51940488815308,0.129535809159279,432.231506347656,2.98595237731934,2.0,117.75350189209
InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,0.037150040268898,101.846084594727,19.4371719360352,0.364541381597519,9.86263847351074,0.223060309886932,351.151733398438,5.25529670715332,0.0,253.495635986328
InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,0.0415906719863415,48.735034942627,20.9343433380127,0.462675213813782,9.86588287353516,0.190973043441772,341.143615722656,4.27118682861328,1.0,134.453659057617
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,0.0503541231155396,43.3696060180664,8.74917221069336,0.704080760478973,38.0174942016602,0.33529144525528,266.272369384766,17.2823753356934,1.0,135.416488647461
InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,0.0499434359371662,64.9380340576172,17.3999652862549,0.492988258600235,18.3218688964844,0.297909945249557,265.707214355469,12.8512382507324,0.0,187.676681518555
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,0.0435526333749294,81.389518737793,36.0055160522461,0.293444722890854,3.6102123260498,0.146500036120415,420.569488525391,3.57981657981873,1.0,171.967666625977
InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,0.024988504126668,10.0956983566284,30.4042739868164,0.588961839675903,3.42168498039246,0.106841154396534,346.676391601562,0.0,1.0,28.6414089202881
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0468066595494747,51.0590896606445,17.8407573699951,0.51353257894516,10.9352178573608,0.210716232657433,328.918426513672,6.30231332778931,1.0,145.794570922852
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%2C1H3,0.0476180799305439,43.8237724304199,21.1235160827637,0.500778317451477,14.9033699035645,0.278809010982513,319.740600585938,11.102087020874,1.0,112.564712524414
InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0346836298704147,26.5492153167725,16.3275508880615,0.611802160739899,12.7394752502441,0.195750147104263,276.525451660156,5.70312929153442,1.0,89.2865829467773
InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,0.0441822670400143,32.3291854858398,18.0299301147461,0.518762111663818,16.620475769043,0.281464129686356,288.276123046875,4.28387546539307,1.0,96.3512115478516
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%2Fs1,0.0342285186052322,15.005425453186,31.7378597259521,0.492011576890945,9.80835151672363,0.263627767562866,339.20947265625,5.79699420928955,1.0,39.3704719543457
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%29,0.056536216288805,80.0326461791992,32.9187240600586,0.260224342346191,8.19644832611084,0.158806562423706,332.674468994141,3.80120277404785,2.0,175.984619140625
InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,0.0450243838131428,81.5994110107422,29.023136138916,0.31835675239563,13.0738048553467,0.213520795106888,387.727386474609,4.86161708831787,2.0,177.464370727539
InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,0.025578560307622,60.0745010375977,19.6915512084961,0.243740737438202,11.0438623428345,0.243635922670364,358.485137939453,1.56305229663849,0.0,167.57878112793
InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,0.0324312523007393,30.3240947723389,14.1411371231079,0.784664988517761,29.8584976196289,0.30280938744545,292.961853027344,7.93133640289307,1.0,91.6095962524414
InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,0.0527183264493942,75.810302734375,20.0339641571045,0.385465145111084,7.82213830947876,0.197033479809761,322.637390136719,10.4967641830444,2.0,188.439300537109
InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,0.0250061582773924,21.012020111084,20.1655158996582,0.453695327043533,1.84766411781311,0.378768533468246,302.544067382812,1.14352893829346,2.0,61.9984703063965
InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,0.0386435426771641,50.940372467041,27.2563438415527,0.432092308998108,9.72134399414062,0.126548081636429,344.602569580078,0.811872363090515,0.0,138.763961791992
InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,0.0250053480267525,46.5091285705566,37.0178604125977,0.381623536348343,16.052339553833,0.197305977344513,431.557312011719,1.11069619655609,1.0,98.1991271972656
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,0.0500593930482864,201.2138671875,48.5198936462402,0.145495057106018,3.69188904762268,0.278312683105469,579.91796875,6.55177974700928,1.0,297.518096923828
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%29,0.0403210148215294,55.5707664489746,31.26389503479,0.28043520450592,12.7544021606445,0.232679039239883,365.749816894531,1.66105926036835,2.0,128.08415222168
InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,0.0328186452388763,51.7573356628418,33.0714454650879,0.457969725131989,14.5945100784302,0.242723405361176,505.379425048828,6.62064123153687,1.0,91.6831817626953
InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,0.0412814021110535,24.6562366485596,25.4455165863037,0.409353107213974,3.89374256134033,0.0947123765945435,372.395111083984,0.586779594421387,0.0,62.7135925292969
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%2C1-2H3,0.0432546697556973,72.5845031738281,40.3818588256836,0.258870452642441,4.40865755081177,0.111979752779007,523.186645507812,5.07816505432129,1.0,122.995307922363
InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0352067276835442,59.5744857788086,12.8623790740967,0.532485544681549,16.4990673065186,0.395839780569077,227.343673706055,0.0,1.0,205.942398071289
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%2C1H3,0.0230337418615818,88.7529907226562,22.5307579040527,0.379169851541519,9.42693996429443,0.230917051434517,339.846466064453,3.02925634384155,0.0,234.903854370117
InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,0.0516274645924568,27.4712066650391,19.7967224121094,0.455906242132187,13.6718282699585,0.422991335391998,270.200042724609,19.4728221893311,0.0,79.3451156616211
InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,0.0349012054502964,13.3903932571411,27.8490676879883,0.464744687080383,10.4164619445801,0.166492521762848,374.888061523438,2.92810869216919,1.0,33.7033653259277
InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.0329872071743011,29.2350959777832,17.6543445587158,0.157267838716507,5.38604307174683,0.157976180315018,301.822631835938,3.38641929626465,0.0,96.8618469238281
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0529508925974369,45.2255058288574,22.7851371765137,0.337012231349945,11.6996278762817,0.204937219619751,224.434265136719,4.23441123962402,2.0,128.793151855469
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0344518646597862,77.7450408935547,12.0603790283203,0.371445685625076,25.2306060791016,0.390548408031464,360.982208251953,9.33448791503906,0.0,215.370834350586
InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,0.0366840735077858,38.998363494873,25.6083087921143,0.443287938833237,4.45206451416016,0.173523664474487,389.159271240234,2.61799263954163,1.0,97.690673828125
InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0267851538956165,30.4391326904297,33.0714454650879,0.484924793243408,2.56868004798889,0.0717489868402481,513.841003417969,1.18566429615021,1.0,58.6339797973633
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,0.0409380830824375,44.7209129333496,11.8427581787109,0.678773164749146,37.3468894958496,0.373988658189774,247.842864990234,9.2000150680542,1.0,136.567520141602
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%29,0.0428197979927063,76.3515853881836,31.1587238311768,0.264996498823166,11.4635887145996,0.230691328644753,366.065521240234,0.82706218957901,2.0,169.08561706543
InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,0.0243662353605032,28.1538791656494,34.8314476013184,0.405153214931488,17.4574527740479,0.175294801592827,424.366180419922,0.496150642633438,1.0,60.2280387878418
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,0.0308095030486584,40.611270904541,16.0739650726318,0.337058454751968,23.8549060821533,0.187653392553329,281.680511474609,0.920625567436218,0.0,144.174957275391
InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,0.0419085249304771,73.6843948364258,11.8427581787109,0.633866548538208,31.7350635528564,0.352618426084518,326.024139404297,8.5885066986084,1.0,184.005645751953
InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,0.0531919598579407,56.8219375610352,16.8759651184082,0.580948829650879,19.8040828704834,0.351063817739487,281.518371582031,13.614236831665,0.0,160.338424682617
InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,0.035517729818821,72.7479782104492,30.3907222747803,0.290784299373627,5.39934682846069,0.151613429188728,383.994262695312,0.143041133880615,1.0,162.605941772461
InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,0.0359962470829487,84.4047775268555,19.4371719360352,0.38882240653038,12.8449354171753,0.236620470881462,306.030670166016,5.75798225402832,0.0,232.263854980469
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,0.0351516492664814,90.5986328125,20.8671722412109,0.398700773715973,14.4905014038086,0.164421781897545,345.553924560547,4.85222005844116,1.0,237.232391357422
InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,0.0375042408704758,16.2560024261475,20.8899307250977,0.497509658336639,0.879172146320343,0.243415161967278,296.279144287109,1.55398094654083,1.0,48.9271049499512
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%2C1-3H3,0.0296295136213303,90.9158325195312,43.3334808349609,0.225085705518723,1.99356770515442,0.217419430613518,536.782165527344,0.287454515695572,3.0,148.181243896484
InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,0.0563157089054585,23.5805511474609,21.2015151977539,0.257808536291122,9.30912590026855,0.175761759281158,263.398223876953,4.21093130111694,4.0,72.6514587402344
InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,0.0503870770335197,39.4627304077148,20.0511379241943,0.399423480033875,13.9285669326782,0.256222575902939,290.143859863281,10.2367115020752,2.0,117.654411315918
InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,0.0381169430911541,17.7389144897461,29.9778594970703,0.488007932901382,15.5378656387329,0.258643597364426,365.141540527344,6.9805064201355,1.0,41.8400421142578
InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,0.0286008603870869,25.3102149963379,24.2238941192627,0.444196999073029,0.850374281406403,0.192425072193146,325.039672851562,0.508326768875122,2.0,69.2562484741211
InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,0.0269356034696102,9.40541076660156,32.7026519775391,0.465961277484894,0.247026458382607,0.0720965266227722,387.442993164062,0.858068466186523,1.0,24.2424278259277
InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,0.0371119193732738,36.6291580200195,20.216344833374,0.604933142662048,13.920069694519,0.138233885169029,309.133148193359,0.986830174922943,0.0,110.28092956543
InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,0.0309710875153542,20.2954845428467,17.0719299316406,0.46658119559288,3.72055673599243,0.381613403558731,247.259155273438,3.16832375526428,2.0,64.8233947753906
InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,0.0211244449019432,32.6871490478516,25.6951026916504,0.229195594787598,7.80330514907837,0.0946466848254204,379.786773681641,1.8550877571106,0.0,86.0671081542969
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.0427938438951969,100.81364440918,19.9023780822754,0.46854367852211,13.1701259613037,0.286295801401138,320.834716796875,11.4762105941772,0.0,259.142059326172
InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,0.0245723035186529,22.2433166503906,30.9426536560059,0.480688333511353,0.0,0.0680053532123566,429.44140625,0.541590392589569,1.0,51.7959289550781
InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,0.0388073213398457,40.9714431762695,29.4191017150879,0.190361648797989,2.23703861236572,0.189274147152901,322.483795166016,0.958339095115662,6.0,98.6562271118164
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%2C1-2H3,0.0386875160038471,28.8967590332031,25.6083087921143,0.459243059158325,1.85303795337677,0.0937117338180542,359.105316162109,1.94456362724304,1.0,79.5746459960938
InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,0.0339253954589367,19.3976135253906,21.1303081512451,0.474806219339371,6.96379995346069,0.165455833077431,313.400299072266,3.56871628761292,2.0,57.7074813842773
InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,0.0427563600242138,48.1045455932617,31.3215160369873,0.319557011127472,9.9764347076416,0.101044669747353,386.640594482422,3.4356791973114,2.0,108.225311279297
InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,0.0341931730508804,45.2347717285156,20.5919303894043,0.358534932136536,2.57308840751648,0.336031466722488,344.88916015625,0.380438506603241,2.0,115.988777160645
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%2Fs1,0.0385408587753773,68.645393371582,51.473445892334,0.239072218537331,2.44425344467163,0.208795085549355,507.632446289062,0.07879588752985,2.0,119.123359680176
InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,0.0384472571313381,9.38229274749756,19.0015163421631,0.498373985290527,7.45658922195435,0.193950444459915,301.720977783203,3.12783360481262,2.0,28.9825668334961
InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,0.0584496706724167,34.78271484375,10.0827579498291,0.701161861419678,22.6839828491211,0.376232892274857,241.581634521484,16.5212383270264,1.0,109.432632446289
InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,0.0545084364712238,60.3821754455566,15.4271717071533,0.407264024019241,25.6811141967773,0.2759148478508,274.241729736328,17.2848815917969,2.0,167.793548583984
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.0483360588550568,55.9671173095703,17.1227588653564,0.507710754871368,24.0308990478516,0.255588263273239,311.317077636719,11.4459781646729,1.0,156.049865722656
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%29,0.0340575613081455,53.8894577026367,34.0294799804688,0.251945078372955,4.67817163467407,0.157146871089935,346.53857421875,0.533742189407349,4.0,129.4970703125
InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,0.0224689804017544,20.1960487365723,19.3635158538818,0.637060701847076,28.2301445007324,0.276179373264313,269.247283935547,0.729579329490662,1.0,64.4087982177734
InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,0.0401750318706036,26.5472602844238,21.1879291534424,0.40827602148056,2.72961187362671,0.166304036974907,310.406433105469,0.941406786441803,2.0,79.5605087280273
InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,0.0413652844727039,107.000480651855,33.6299285888672,0.273009747266769,4.6636643409729,0.175796866416931,440.677185058594,0.0331714451313019,2.0,216.957077026367
InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,0.0330807752907276,40.979679107666,20.216344833374,0.50446617603302,20.2138385772705,0.273667603731155,295.155792236328,1.747114777565,1.0,122.245086669922
InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0233446303755045,23.0414848327637,28.9822731018066,0.320008009672165,12.5680255889893,0.0750084295868874,399.311676025391,1.49008738994598,0.0,57.7030067443848
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%2Fs1,0.0311977006494999,16.3884353637695,30.4042739868164,0.528392553329468,13.859227180481,0.283343851566315,302.048828125,4.12444019317627,1.0,47.8028106689453
InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,0.0350179225206375,22.6708889007568,19.3635158538818,0.577921748161316,29.5431060791016,0.233971536159515,293.226409912109,8.52802562713623,1.0,65.837532043457
InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,0.0293519496917725,11.2918853759766,26.8842735290527,0.560956358909607,6.7895450592041,0.082998275756836,365.507873535156,1.69104051589966,1.0,29.9034538269043
InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,0.0565354600548744,52.016357421875,22.7851371765137,0.297381103038788,2.8794858455658,0.187592387199402,264.720581054688,4.78901672363281,2.0,137.681579589844
InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,0.0355786420404911,60.110538482666,32.5974807739258,0.389753848314285,12.9534044265747,0.207315981388092,406.152557373047,3.43051815032959,2.0,131.53434753418
InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,0.0359877794981003,75.8095703125,12.0603790283203,0.332887500524521,25.6122627258301,0.755373358726501,306.366607666016,28.2690124511719,0.0,220.510940551758
InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,0.0502006597816944,92.266372680664,29.3919296264648,0.349955379962921,12.2286891937256,0.211476296186447,383.456817626953,8.08876132965088,0.0,196.000152587891
InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,0.033381711691618,22.3863220214844,18.0299301147461,0.673323392868042,32.2339935302734,0.298523545265198,281.489440917969,9.42571640014648,1.0,67.9686584472656
InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,0.0226259380578995,34.5576171875,22.2783088684082,0.351452738046646,28.0181484222412,0.111906878650188,388.707275390625,2.69593858718872,0.0,88.9039611816406
InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,0.0204461365938187,39.2340927124023,22.4571018218994,0.574389457702637,27.1051387786865,0.248535916209221,326.608612060547,0.977014899253845,1.0,104.960655212402
InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,0.0266297813504934,24.962646484375,30.4110660552979,0.400769293308258,0.708217799663544,0.171093374490738,356.888427734375,0.387407213449478,2.0,63.211109161377
InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,0.0363665521144867,44.0713119506836,41.0762405395508,0.313850402832031,6.80333185195923,0.128780692815781,512.122314453125,2.93151044845581,1.0,82.5615768432617
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%2C1-3H3,0.0463637374341488,49.577766418457,28.8095169067383,0.257154077291489,5.12641954421997,0.112550802528858,383.436553955078,1.61050474643707,1.0,103.500129699707
InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,0.0340625010430813,67.5703659057617,30.4042739868164,0.435015439987183,16.2912006378174,0.239683777093887,479.451507568359,5.86433935165405,1.0,124.814064025879
InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,0.028183825314045,98.7254638671875,33.6631011962891,0.216043516993523,1.13824474811554,0.203545659780502,448.394714355469,0.0768148377537727,4.0,184.614974975586
InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,0.0319973342120647,35.093204498291,17.5445518493652,0.446474432945251,18.0137939453125,0.272993803024292,264.712585449219,2.11198043823242,0.0,115.037300109863
InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,0.0414041429758072,72.3526611328125,19.3539657592773,0.463573008775711,9.8031063079834,0.190252125263214,347.345733642578,5.63553857803345,1.0,196.347671508789
InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,0.0209974087774754,84.3603744506836,23.7667579650879,0.377435147762299,15.9514036178589,0.204858437180519,329.060699462891,1.12099874019623,1.0,227.188446044922
InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,0.0328697487711906,75.1587982177734,20.4019641876221,0.342803776264191,6.09822797775269,0.166753813624382,332.977935791016,1.02785968780518,1.0,214.269729614258
InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,0.0485827066004276,39.5367546081543,7.99337911605835,0.433564394712448,14.4711780548096,0.461804836988449,183.290893554688,0.0,1.0,156.48161315918
InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,0.0510351806879044,36.4970893859863,19.6339302062988,0.358029544353485,11.1547250747681,0.261761009693146,272.586669921875,1.22657263278961,3.0,97.4839782714844
InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,0.0354913845658302,13.5588998794556,30.9426536560059,0.432430922985077,9.67946815490723,0.154916271567345,404.171112060547,3.64639759063721,1.0,31.786994934082
InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,0.0538715235888958,96.5527954101562,16.5737934112549,0.228176265954971,10.3711290359497,0.153453320264816,125.688545227051,4.47843503952026,1.0,254.176544189453
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,0.0422553792595863,23.0756797790527,19.3635158538818,0.577871263027191,31.087495803833,0.228377759456635,325.089721679688,14.1345157623291,1.0,60.9039688110352
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%29,0.0419087782502174,59.8512229919434,34.6278953552246,0.240300014615059,1.47134637832642,0.202323764562607,353.571044921875,0.90988177061081,2.0,131.252883911133
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0388669446110725,29.4576206207275,14.9431371688843,0.520833790302277,15.8710479736328,0.483215779066086,263.304656982422,13.5438785552979,0.0,91.5385360717773
InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,0.0400544926524162,40.8395385742188,22.3519306182861,0.428198307752609,8.88986492156982,0.0925065875053406,331.830444335938,0.541112542152405,0.0,109.779541015625
InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,0.0354246012866497,31.4138317108154,6.98917198181152,0.971684873104095,56.4518661499023,0.373753756284714,231.91162109375,11.0958242416382,1.0,108.320381164551
InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,0.0379826612770557,31.9622459411621,24.2747230529785,0.481080412864685,6.1918478012085,0.213993474841118,339.990051269531,4.69610214233398,1.0,90.5803298950195
InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,0.050248708575964,18.4023818969727,13.1831369400024,0.538345456123352,9.82747077941895,0.166586115956306,270.511901855469,3.83263516426086,2.0,56.3074951171875
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.0363763459026814,28.9088459014893,22.5147228240967,0.493833303451538,3.30162215232849,0.11196544021368,321.896850585938,1.45146632194519,1.0,87.98046875
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%2C7-8H2,0.0345626920461655,43.248104095459,27.7879295349121,0.122065909206867,1.58158898353577,0.124977208673954,369.081451416016,2.84492969512939,0.0,117.177673339844
InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,0.0339817330241203,10.690845489502,18.5683097839355,0.617441117763519,13.711597442627,0.221564680337906,258.939971923828,3.69570422172546,1.0,38.025806427002
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,0.034613836556673,31.7219944000244,21.5499305725098,0.554238498210907,18.9093322753906,0.335192173719406,284.003387451172,4.2637038230896,0.0,95.882827758789
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.025795491412282,46.773323059082,13.64075756073,0.449470728635788,30.8166656494141,0.199925646185875,327.360015869141,2.89848756790161,0.0,142.880386352539
InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,0.0376708172261715,19.8353404998779,16.3275508880615,0.60963761806488,16.5368404388428,0.192768275737762,272.997924804688,5.68021965026855,1.0,66.0905685424805
InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,0.0777387619018555,32.3734817504883,12.6447582244873,0.420636683702469,15.7646999359131,0.23176221549511,160.652435302734,9.44916248321533,2.0,107.699829101562
InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,0.0221160352230072,21.9448986053467,16.2699298858643,0.714009404182434,31.9856624603271,0.308901399374008,254.886581420898,1.04916942119598,1.0,73.2268371582031
InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,0.0393646880984306,41.4374885559082,25.0767230987549,0.380082637071609,18.1307392120361,0.191340863704681,301.879241943359,2.79809665679932,2.0,116.310195922852
InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,0.0304925888776779,69.8404388427734,10.7575855255127,0.272291779518127,7.50641441345215,0.306040614843369,231.931671142578,0.0,1.0,238.328414916992
InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,0.0154746435582638,129.965789794922,30.2807579040527,0.162995100021362,10.7345304489136,0.217010170221329,413.664489746094,0.0,0.0,314.181640625
InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0321967490017414,54.6952209472656,25.8719291687012,0.33776119351387,14.3227729797363,0.191861912608147,299.059051513672,0.681819260120392,2.0,145.782760620117
InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,0.0418664589524269,52.1590957641602,17.8407573699951,0.479131400585175,9.2007532119751,0.197765305638313,309.269866943359,5.91496467590332,1.0,158.792709350586
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,0.0346585400402546,102.749382019043,21.4155864715576,0.413545697927475,11.847975730896,0.251303434371948,300.143035888672,9.37861728668213,0.0,280.649627685547
InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,0.0383988469839096,5.92992925643921,20.7615165710449,0.5,5.1099967956543,0.0734926536679268,267.0107421875,1.5851628780365,2.0,20.6167011260986
InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,0.0145454844459891,143.326095581055,23.1747932434082,0.142810046672821,8.4466028213501,0.198917925357819,411.185302734375,1.23862862586975,0.0,348.568145751953
InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,0.0362871438264847,89.9090423583984,37.6771011352539,0.276937991380692,11.1362743377686,0.0669617801904678,466.898101806641,1.20580399036407,1.0,177.296829223633
InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,0.0265796612948179,80.8144607543945,24.0447578430176,0.339994519948959,3.76655411720276,0.318322151899338,331.858795166016,0.240259259939194,2.0,212.096054077148
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%2C1-3H3,0.0306766927242279,75.4894256591797,42.8598594665527,0.260415077209473,3.54500365257263,0.162676706910133,458.057098388672,0.0,3.0,150.479797363281
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,0.0297256279736757,145.359420776367,29.4123783111572,0.653269469738007,15.1439599990845,0.396946519613266,384.840087890625,15.3935661315918,0.0,325.333068847656
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0204432867467403,34.5434494018555,10.5471715927124,0.5,36.3754539489746,0.198054999113083,238.067016601562,0.298971027135849,0.0,145.099685668945
InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,0.0398942790925503,41.2762107849121,24.111930847168,0.40962690114975,4.25798368453979,0.177199512720108,306.486419677734,2.66931629180908,1.0,113.374168395996
InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.041331872344017,70.6429443359375,31.4899291992188,0.311061859130859,10.6570024490356,0.106447644531727,404.864135742188,4.00941467285156,1.0,160.872344970703
InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,0.0438343957066536,10.8126564025879,17.603515625,0.661579966545105,17.6917419433594,0.350636571645737,246.724853515625,9.46329498291016,1.0,35.9875564575195
InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0494777783751488,36.3730850219727,16.2177581787109,0.471541583538055,10.1521615982056,0.193486675620079,227.316802978516,5.8083963394165,1.0,122.703178405762
InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,0.0515910163521767,40.0298156738281,16.5403442382812,0.372160762548447,17.434886932373,0.270037800073624,220.149597167969,1.47766447067261,3.0,115.991493225098
InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,0.0551005452871323,82.1931381225586,15.7785863876343,0.228948265314102,4.76061677932739,0.153675153851509,259.762359619141,4.50907325744629,1.0,230.563507080078
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%2C5H2,0.037034060806036,122.816055297852,35.5119285583496,0.301302284002304,4.30753517150879,0.18223349750042,397.829864501953,5.27707386016846,0.0,260.156219482422
InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0206637121737003,60.3314361572266,28.6442737579346,0.47148671746254,16.0591793060303,0.209037065505981,478.053833007812,0.552210450172424,1.0,117.808479309082
InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0252846106886864,63.3429832458496,25.0427227020264,0.226982742547989,3.51653051376343,0.213865876197815,300.280853271484,0.59859561920166,4.0,159.412506103516
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,0.0296349450945854,129.445510864258,32.1403427124023,0.308893978595734,2.51592779159546,0.157588109374046,475.668762207031,0.713654458522797,0.0,267.552368164062
InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,0.0359832979738712,23.5778865814209,19.3635158538818,0.559560000896454,18.5012702941895,0.303332686424255,284.62890625,3.44911479949951,1.0,71.6514587402344
InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,0.0171232614666224,120.443374633789,20.7999992370605,0.260772943496704,4.67736196517944,0.23927104473114,348.213043212891,2.56594038009644,1.0,328.945831298828
InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,0.0318581722676754,28.5358047485352,40.2234115600586,0.357797801494598,8.25126552581787,0.128179311752319,515.986083984375,3.06810736656189,1.0,52.9374732971191
InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,0.0363048501312733,68.1575317382812,22.2847576141357,0.370684623718262,12.6152296066284,0.225817576050758,289.322509765625,3.91151356697083,0.0,193.014343261719
InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,0.0315253250300884,50.8727416992188,25.821102142334,0.339600324630737,4.50688695907593,0.258689552545547,395.675018310547,0.146437883377075,3.0,112.563819885254
InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,0.0184639599174261,43.5972709655762,31.4538955688477,0.416658699512482,15.046046257019,0.223426312208176,329.421844482422,0.0,1.0,119.270401000977
InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,0.0301119387149811,25.1652851104736,21.7467231750488,0.606658339500427,5.04486656188965,0.118422865867615,305.838989257812,0.0,1.0,80.1047210693359
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0509193763136864,7.28307580947876,11.0543441772461,0.515679061412811,10.0696458816528,0.263350993394852,215.087371826172,5.91907739639282,2.0,29.746955871582
InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,0.0488739684224129,54.963005065918,25.0699291229248,0.425906836986542,9.6428279876709,0.242122560739517,340.972625732422,4.84204721450806,1.0,143.277725219727
InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,0.027183685451746,64.9758148193359,38.997444152832,0.216248527169228,0.806765139102936,0.179498538374901,420.933258056641,0.406439065933228,4.0,125.515182495117
InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,0.050014603883028,83.4986953735352,31.1519298553467,0.307006597518921,4.18799257278442,0.1481723934412,410.55322265625,6.89187717437744,1.0,177.081665039062
InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,0.0335424765944481,49.1044654846191,29.4462738037109,0.339877158403397,10.4730195999146,0.265375077724457,365.830963134766,1.34365582466125,2.0,104.198211669922
InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,0.0444735586643219,7.89921283721924,19.0015163421631,0.465595871210098,4.01788854598999,0.181707128882408,289.420043945312,3.36853718757629,2.0,25.5511302947998
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.047885574400425,39.9805335998535,19.2583446502686,0.436047166585922,16.2056560516357,0.263501137495041,254.719192504883,5.6135048866272,0.0,120.563659667969
InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,0.0527297966182232,80.3377838134766,32.1167221069336,0.281295627355576,11.8802833557129,0.196526169776917,429.345275878906,7.070472240448,2.0,170.358978271484
InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,0.0627523586153984,17.139289855957,21.9323081970215,0.369088262319565,8.4825496673584,0.19631652534008,276.383209228516,7.73908996582031,3.0,47.2133255004883
InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,0.0281583219766617,22.7702579498291,15.4747228622437,0.72658497095108,5.86351633071899,0.279890567064285,340.765502929688,3.95652985572815,1.0,65.2750625610352
InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,0.0353653207421303,28.4428730010986,12.9295511245728,0.652766108512878,19.7798004150391,0.35086378455162,227.989105224609,5.34013605117798,1.0,103.991851806641
InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,0.037661474198103,57.3744583129883,29.9303092956543,0.335459798574448,18.1134624481201,0.160438537597656,349.877502441406,1.72054123878479,2.0,139.506942749023
InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,0.0330709777772427,48.6916084289551,28.2754802703857,0.413069576025009,25.9012088775635,0.181147009134293,439.520660400391,11.0746355056763,1.0,96.951805114746
InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,0.019482085481286,37.4021530151367,21.5879306793213,0.337834596633911,20.9890327453613,0.164897680282593,308.183837890625,0.0,0.0,121.363128662109
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0530049987137318,45.0244140625,22.7851371765137,0.338392823934555,11.8632001876831,0.205735564231873,220.19677734375,4.37834310531616,2.0,128.94499206543
InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,0.0215050131082535,47.9593811035156,19.8279304504395,0.373046219348907,26.8394298553467,0.107733801007271,331.203704833984,2.25221109390259,0.0,144.803268432617
InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,0.0251538269221783,65.3238983154297,15.4007577896118,0.340854078531265,20.3542346954346,0.193016529083252,347.932861328125,0.0,0.0,187.748580932617
InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,0.0631891265511513,54.5318145751953,15.5491724014282,0.462030112743378,16.2897186279297,0.294157326221466,251.307281494141,12.0646505355835,1.0,155.966384887695
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,0.0614843256771564,57.8522758483887,11.8427581787109,0.638587474822998,32.5170097351074,0.339341580867767,312.602020263672,15.0814237594604,1.0,141.80680847168
InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,0.0264488812536001,42.024341583252,17.8407573699951,0.487146615982056,7.89120864868164,0.335770219564438,286.718780517578,1.82679712772369,1.0,138.731918334961
InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,0.0402972660958767,35.7327919006348,21.607551574707,0.456806927919388,10.0501937866211,0.149195104837418,298.732879638672,4.20483827590942,1.0,111.409484863281
InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,0.0385273583233356,32.1210098266602,27.7371025085449,0.475043147802353,16.6673450469971,0.28706431388855,299.136047363281,6.22979164123535,0.0,90.2468948364258
InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,0.0367382429540157,21.7082653045654,20.9675159454346,0.378663122653961,4.71256256103516,0.258468717336655,289.910369873047,1.25178790092468,3.0,62.0686340332031
InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,0.0675924271345139,51.5158538818359,20.656343460083,0.302698880434036,11.0859889984131,0.192760556936264,252.038162231445,3.72269749641418,3.0,144.166107177734
InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,0.0312955565750599,78.6115646362305,36.7314796447754,0.237950250506401,2.95457720756531,0.249823182821274,435.439147949219,0.49544420838356,3.0,159.193786621094
InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,0.0254892334342003,9.97565937042236,20.6971015930176,0.706711530685425,3.98501563072205,0.111853905022144,321.611724853516,1.22979545593262,1.0,30.4832496643066
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%2Fh1-3H2,0.0260365083813667,59.8755569458008,13.64075756073,0.479308158159256,31.3204517364502,0.139952003955841,376.871215820312,1.36880481243134,0.0,158.875381469727
InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,0.0485896095633507,59.5418128967285,17.3999652862549,0.454008400440216,12.1538648605347,0.276288628578186,266.937255859375,10.4883127212524,0.0,179.521881103516
InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,0.0215574987232685,39.435489654541,22.4571018218994,0.569150924682617,27.0524406433105,0.24625052511692,342.942626953125,1.11517155170441,1.0,100.993934631348
InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0248169470578432,57.1098594665527,17.5871715545654,0.286732971668243,18.0543975830078,0.218197420239449,303.052734375,1.1116464138031,0.0,188.448593139648
InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,0.0459220074117184,35.3603286743164,14.5099296569824,0.726159512996674,37.5965995788574,0.384863525629044,308.950134277344,17.3174133300781,1.0,87.154312133789
InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,0.0631368458271027,55.5696296691895,18.7267570495605,0.328806936740875,12.2013540267944,0.198836371302605,192.244750976562,2.39727377891541,1.0,161.445785522461
InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,0.0210299808532,24.7161979675293,16.2699298858643,0.718996107578278,32.3523826599121,0.317445576190948,276.076843261719,0.958390593528748,1.0,76.9798812866211
InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,0.0427038967609406,59.7169456481934,31.3926887512207,0.258839070796967,8.3813304901123,0.221418976783752,361.344390869141,2.3396782875061,3.0,132.165496826172
InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,0.0583723708987236,47.558235168457,17.0129642486572,0.425883561372757,20.0972232818604,0.218627825379372,258.498748779297,9.70140171051025,1.0,137.645645141602
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%2C1H3,0.0376684926450253,45.7348442077637,47.2634124755859,0.282651275396347,6.01880645751953,0.115978896617889,558.765014648438,3.43802571296692,1.0,78.8451385498047
InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,0.0272401683032513,30.0129833221436,21.92551612854,0.401249706745148,1.78263318538666,0.37431925535202,334.0341796875,0.423786073923111,2.0,80.583625793457
InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,0.0302660558372736,32.4507064819336,20.7479305267334,0.148478701710701,2.6802670955658,0.149769186973572,334.803131103516,3.19061279296875,0.0,96.9247436523438
InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,0.0424008145928383,42.8293876647949,24.2747230529785,0.3874451816082,3.00114631652832,0.174585074186325,368.536956787109,2.72669887542725,1.0,113.822288513184
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%29,0.0388344116508961,68.4511489868164,32.8678932189941,0.237805634737015,2.3094003200531,0.197957754135132,412.832824707031,0.560295403003693,2.0,140.712921142578
InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,0.0228885989636183,35.3344802856445,28.6442737579346,0.473349720239639,20.6385879516602,0.20480090379715,400.419860839844,0.502375543117523,1.0,79.5783996582031
InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,0.0376180931925774,43.5394821166992,19.3113441467285,0.454501152038574,5.75605058670044,0.198910474777222,278.616729736328,3.70945906639099,1.0,128.799575805664
InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,0.0395261570811272,14.7574806213379,26.8842735290527,0.52226310968399,14.144660949707,0.276798814535141,338.156585693359,7.39701509475708,1.0,37.650146484375
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,0.0366784371435642,84.3148803710938,19.5181713104248,0.264708876609802,14.2750616073608,0.431733995676041,322.997314453125,0.0,1.0,223.69157409668
InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,0.0277728792279959,33.688346862793,26.9351024627686,0.119644358754158,2.81446504592896,0.12166415899992,403.928192138672,1.45069718360901,0.0,83.4018249511719
InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,0.0240692272782326,90.2127532958984,19.1003799438477,0.279885351657867,19.7522754669189,0.212951257824898,364.154418945312,6.09429693222046,0.0,247.732147216797
InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.0333093293011189,26.4446220397949,28.7018947601318,0.423399031162262,2.1573326587677,0.0979548022150993,360.502868652344,1.03797423839569,1.0,72.3324890136719
InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,0.0374570079147816,44.0976066589355,19.4211368560791,0.50793445110321,6.52251815795898,0.222293540835381,334.987274169922,4.20453786849976,1.0,126.779724121094
InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,0.0255886726081371,29.2027721405029,15.7383441925049,0.491292715072632,20.0777435302734,0.224844977259636,216.436859130859,0.93338143825531,2.0,98.2022399902344
InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,0.0433244369924068,63.7266426086426,18.3647575378418,0.43228867650032,16.144115447998,0.180824369192123,324.347045898438,1.22832345962524,1.0,176.190002441406
InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,0.0325338952243328,31.1654758453369,21.6618957519531,0.546405911445618,25.1211452484131,0.195747256278992,349.487396240234,3.54654049873352,1.0,78.8076400756836
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%2Fs1,0.0425224825739861,60.6885681152344,56.807788848877,0.229145035147667,4.36575412750244,0.183492049574852,475.761108398438,2.9372239112854,2.0,105.987861633301
InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,0.0458375923335552,125.196197509766,22.217586517334,0.293390810489655,8.44734668731689,0.179367944598198,305.380523681641,5.24170970916748,0.0,302.487945556641
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%2C3-5H2,0.0281024798750877,21.6742515563965,18.9879302978516,0.243879184126854,2.30090141296387,0.164927110075951,317.894348144531,4.86713314056396,0.0,68.1806793212891
InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,0.0221121571958065,25.5553798675537,22.7951011657715,0.405542314052582,14.7993497848511,0.0950225442647934,372.346862792969,1.88767981529236,0.0,68.6332626342773
InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,0.036766305565834,19.1890506744385,10.8847579956055,0.545291900634766,13.3707218170166,0.440886080265045,223.3935546875,3.24447393417358,2.0,64.9033355712891
InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,0.0311649292707443,39.5406150817871,24.6435165405273,0.535645842552185,14.964747428894,0.324218541383743,320.378509521484,4.19584131240845,0.0,109.452667236328
InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,0.0413384363055229,54.1451568603516,14.9363441467285,0.600044727325439,19.3101100921631,0.321850091218948,306.226501464844,5.28302764892578,1.0,152.598007202148
InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,0.0240764394402504,28.5373134613037,16.2699298858643,0.643676042556763,32.8861045837402,0.260570973157883,267.23828125,1.3275260925293,1.0,89.6471328735352
InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,0.0434511937201023,71.7524337768555,20.9267578125,0.28859880566597,12.3942012786865,0.23945440351963,281.514495849609,2.74863910675049,2.0,201.054748535156
InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,0.0413573570549488,32.0664749145508,22.5147228240967,0.469004660844803,10.0837287902832,0.192444369196892,326.541656494141,4.40626764297485,1.0,92.1339492797852
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,0.051044087857008,25.0228500366211,19.3635158538818,0.580548107624054,19.3770885467529,0.307953417301178,293.372375488281,13.6455593109131,1.0,67.4361190795898
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%2C1-2H3,0.031895786523819,129.373748779297,46.1426887512207,0.268412441015244,2.01039361953735,0.182991549372673,549.183837890625,4.90593862533569,2.0,217.282943725586
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,0.0599197149276733,33.4780349731445,15.3627576828003,0.595431268215179,20.5012626647949,0.35981348156929,229.610961914062,13.7227153778076,0.0,110.788276672363
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,0.0338126122951508,63.3317985534668,44.5386161804199,0.336263597011566,11.3959226608276,0.184024453163147,531.372253417969,3.40742516517639,1.0,108.486053466797
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%2C9H2,0.0407959446310997,86.3472213745117,38.1946868896484,0.237717106938362,0.245047137141228,0.280326962471008,468.658386230469,4.95055723190308,4.0,177.177322387695
InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,0.0259756408631802,34.6768646240234,17.2279300689697,0.250435680150986,5.7887601852417,0.140902906656265,338.964141845703,4.08023262023926,0.0,102.302459716797
InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,0.0430123209953308,19.8475074768066,14.9431371688843,0.51909738779068,13.2606239318848,0.177729547023773,265.288391113281,4.02217197418213,2.0,65.2374725341797
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%2C1-4H3,0.0467891730368137,39.7816314697266,44.2842407226562,0.209955886006355,2.46347379684448,0.0740679726004601,554.107177734375,0.335424661636353,2.0,66.0532379150391
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,0.0447613559663296,73.7755432128906,19.1599655151367,0.4180548787117,19.7158851623535,0.210457667708397,339.276336669922,9.54403591156006,1.0,190.912063598633
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0321821495890617,29.6940269470215,20.7479305267334,0.139904662966728,4.71219968795776,0.140554934740067,329.796234130859,2.75489544868469,0.0,90.0374908447266
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,0.051044087857008,25.0228500366211,19.3635158538818,0.580548107624054,19.3770885467529,0.307953417301178,293.372375488281,13.6455593109131,1.0,67.4361190795898
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%2C1H3,0.0512319803237915,42.338752746582,13.1831369400024,0.517098367214203,15.7719478607178,0.277611494064331,288.925415039062,6.06763887405396,2.0,107.177619934082
InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.0241189952939749,21.6233043670654,23.4151020050049,0.1672582924366,0.689066231250763,0.136309921741486,356.626007080078,0.955899119377136,0.0,60.632999420166
InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,0.052328921854496,89.078369140625,19.1911716461182,0.366105407476425,17.2763233184814,0.222823843359947,240.222503662109,7.64044570922852,0.0,234.275360107422
InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,0.0326913818717003,35.9062805175781,25.6083087921143,0.453236699104309,3.99132776260376,0.200786650180817,376.524505615234,2.8649685382843,1.0,93.1830062866211
InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.0349762625992298,57.512035369873,45.1846199035645,0.204458981752396,1.7759416103363,0.169215217232704,490.824493408203,2.79915642738342,4.0,99.0786437988281
InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0617704652249813,35.9460601806641,8.81358623504639,0.5,31.2637557983398,0.268515735864639,162.289794921875,5.86045360565186,2.0,125.08447265625
InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.0331518985331059,19.2416839599609,27.7371025085449,0.507873058319092,23.1852283477783,0.236114040017128,312.230865478516,6.13343667984009,1.0,53.7653732299805
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,0.0230354517698288,86.2413787841797,18.1111717224121,0.252347499132156,18.0963649749756,0.248479709029198,364.336364746094,1.4534695148468,0.0,236.708114624023
InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,0.0362776294350624,79.8698272705078,19.877965927124,0.397027879953384,7.84629583358765,0.169525042176247,354.898895263672,1.11424887180328,1.0,213.178649902344
InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,0.0594929344952106,29.1032829284668,8.75596523284912,0.601848840713501,22.744743347168,0.557863891124725,213.54475402832,26.6320762634277,0.0,97.310791015625
InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,0.0554972514510155,72.0502777099609,19.4379653930664,0.4108926653862,11.1985807418823,0.248917564749718,295.251495361328,5.3689022064209,1.0,184.631149291992
InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.0319668352603912,27.6531372070312,34.0362396240234,0.404318630695343,9.19310474395752,0.144845172762871,478.581024169922,3.31642150878906,1.0,55.1608352661133
InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,0.0366924144327641,48.5002708435059,24.2171020507812,0.46796640753746,13.4737501144409,0.260540932416916,366.775604248047,5.28531169891357,1.0,116.628211975098
InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.0330600030720234,19.45676612854,43.3169975280762,0.338333487510681,7.68281745910645,0.121206320822239,502.463592529297,2.79126667976379,1.0,37.0484085083008
InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,0.0347630456089973,99.6921691894531,30.6271362304688,0.336067259311676,4.57484912872314,0.137271896004677,449.811218261719,0.90225636959076,0.0,215.120803833008
InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,0.0306193716824055,43.6179656982422,18.0299301147461,0.565056145191193,15.882960319519,0.317084610462189,299.246368408203,3.44414949417114,1.0,128.964462280273
InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.0327785462141037,32.0857315063477,15.4747228622437,0.662882149219513,34.6932411193848,0.237474218010902,305.246215820312,4.1712121963501,1.0,89.7294158935547
InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,0.0235169623047113,60.7858734130859,19.3271713256836,0.248176291584969,16.6716346740723,0.183937773108482,310.935607910156,0.832981705665588,0.0,195.493453979492
InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,0.0113572971895337,89.4465942382812,18.4767932891846,0.333333343267441,26.6050891876221,0.640204966068268,323.276489257812,9.50305080413818,0.0,276.687591552734
InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,0.0497993677854538,56.3058052062988,11.7823791503906,0.385570347309113,15.4387311935425,0.247555032372475,191.702117919922,0.0467116311192513,2.0,198.58659362793
InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.0354739800095558,17.6855354309082,21.1303081512451,0.490729004144669,5.67401456832886,0.161214843392372,308.036071777344,3.24185991287231,2.0,53.1098175048828
InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,0.0280525255948305,14.0131425857544,27.8490676879883,0.487777382135391,7.65720081329346,0.178148671984673,333.736755371094,2.77841448783875,1.0,40.1022987365723
InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,0.0521653667092323,45.4569854736328,21.8203449249268,0.326055943965912,11.2264156341553,0.198689684271812,236.977630615234,3.41524338722229,1.0,130.41911315918
InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,0.0407510288059711,55.0062561035156,23.4963436126709,0.398723244667053,14.3302431106567,0.248984649777412,288.157135009766,3.25525784492493,2.0,156.58837890625
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,0.0275213308632374,25.1154079437256,23.841516494751,0.134284555912018,1.68922734260559,0.142807096242905,340.706634521484,2.18615651130676,0.0,73.7156372070312
InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,0.0349145494401455,27.7352123260498,21.92551612854,0.385390371084213,0.713406205177307,0.352478742599487,331.675109863281,2.91535019874573,2.0,73.7582092285156
InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.0266097094863653,43.9686698913574,26.3526878356934,0.377485722303391,4.63340711593628,0.308752775192261,378.423919677734,2.26239705085754,2.0,98.1929168701172
InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,0.0265827998518944,94.7326354980469,18.6351718902588,0.203294321894646,9.14176559448242,0.203030183911324,395.683166503906,1.48132598400116,0.0,239.415374755859
InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,0.0213095713406801,69.0511245727539,15.3807582855225,0.464115828275681,34.4360733032227,0.147976875305176,389.617736816406,3.67947173118591,0.0,177.227874755859
InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,0.0358362533152103,36.5166091918945,18.8895511627197,0.470096230506897,19.8675060272217,0.255195647478104,262.305603027344,1.5409072637558,2.0,110.15975189209
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0402603559195995,19.0161647796631,11.8427581787109,0.838823616504669,23.5781898498535,0.210752800107002,247.771881103516,6.21948623657227,1.0,68.9289855957031
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%2C1-2H3,0.0317002199590206,116.173728942871,46.0374450683594,0.19098873436451,1.92545640468597,0.179609343409538,581.342956542969,0.745598316192627,4.0,171.690811157227
InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,0.0515567176043987,75.7834854125977,23.2115516662598,0.311341047286987,4.82345151901245,0.289427250623703,333.860107421875,1.69299006462097,3.0,166.051177978516
InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,0.024308105930686,99.937515258789,31.7538948059082,0.167289659380913,1.96762263774872,0.197788462042809,393.03515625,0.335889756679535,7.0,190.350875854492
InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,0.032912615686655,69.4797668457031,18.9819641113281,0.278384417295456,5.39500617980957,0.385559141635895,269.852081298828,0.0,1.0,206.773574829102
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,0.0535485669970512,83.5192260742188,21.9159641265869,0.352715224027634,8.5884141921997,0.224617183208466,287.569915771484,6.50937986373901,2.0,223.20573425293
InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,0.0409487634897232,7.61707735061646,12.3811368942261,0.741925239562988,16.3449230194092,0.265783756971359,220.292633056641,4.78606081008911,1.0,31.4335651397705
InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,0.039769995957613,51.3816680908203,19.9695510864258,0.560090601444244,19.5715637207031,0.338468432426453,297.286468505859,7.2180609703064,0.0,145.328369140625
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.0459671840071678,58.3013229370117,19.1667575836182,0.360040187835693,11.9556226730347,0.219104617834091,269.527648925781,1.7691707611084,1.0,175.365478515625
InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,0.071058876812458,12.7765703201294,10.0895509719849,0.545916140079498,15.0340185165405,0.290357887744904,189.907440185547,7.9135193824768,2.0,48.1557655334473
InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,0.0385176725685596,45.7580718994141,30.8306884765625,0.453823357820511,9.51233959197998,0.24506214261055,373.714141845703,4.7653021812439,1.0,110.494758605957
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%2C1-2H3,0.0308236852288246,65.3693695068359,37.6638603210449,0.216476455330849,0.99256557226181,0.198368266224861,412.127471923828,1.07924568653107,4.0,123.037406921387
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0273438170552254,61.2764015197754,45.9614105224609,0.186916083097458,0.888967394828796,0.299379050731659,536.801330566406,0.725660681724548,4.0,102.614547729492
InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,0.0326347015798092,44.293342590332,27.7371025085449,0.467953950166702,2.86526155471802,0.102309085428715,427.815826416016,0.579146921634674,0.0,102.072792053223
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%29,0.0357423238456249,115.136528015137,29.869930267334,0.294774770736694,10.342456817627,0.19381158053875,397.417633056641,4.28322172164917,3.0,242.417892456055
InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,0.030631897971034,21.7754154205322,22.5147228240967,0.522183895111084,10.9656438827515,0.167834520339966,331.778198242188,3.66828918457031,1.0,61.7255859375
InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,0.0214879363775253,38.7040367126465,16.7343444824219,0.421117931604385,27.6873455047607,0.121619291603565,288.663757324219,2.97834777832031,0.0,134.080001831055
InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,0.0230157356709242,17.3858661651611,25.550687789917,0.662963390350342,5.41868734359741,0.115164667367935,347.827758789062,0.0,1.0,48.836540222168
InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,0.0586295090615749,39.0750770568848,14.1479301452637,0.471571564674377,18.6944980621338,0.16896003484726,302.429046630859,6.86249446868896,2.0,102.454109191895
InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,0.0410046577453613,100.516418457031,19.4371719360352,0.38908514380455,10.925573348999,0.236822351813316,341.582305908203,9.02155017852783,0.0,246.510818481445
InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,0.052942905575037,42.3197555541992,21.8203449249268,0.314166814088821,8.45502281188965,0.191778019070625,239.703353881836,3.22007465362549,1.0,123.376609802246
InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,0.0240048803389072,39.2824440002441,37.5562400817871,0.330121904611588,19.484676361084,0.144771233201027,390.973754882812,1.60715961456299,1.0,87.2950134277344
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0316893942654133,55.4785003662109,16.5979652404785,0.254671931266785,11.4956359863281,0.254047274589539,330.674713134766,1.67778337001801,0.0,167.773635864258
InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,0.0429968163371086,33.5235366821289,21.1235160827637,0.527730345726013,11.2418117523193,0.296375304460526,305.359771728516,5.88111686706543,1.0,96.7475051879883
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,0.0424435660243034,43.4535140991211,26.4611377716064,0.398590117692947,10.8120317459106,0.126062422990799,336.531341552734,3.52220273017883,1.0,119.490379333496
InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,0.0340378507971764,19.4695491790771,24.7554817199707,0.502277791500092,19.6602993011475,0.179938569664955,348.117980957031,4.14381456375122,1.0,50.2751045227051
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,0.0292602945119143,70.8231887817383,12.3071718215942,0.476484477519989,36.1017227172852,0.231378927826881,378.625305175781,11.6038112640381,0.0,187.053497314453
InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,0.0379230566322803,47.0814208984375,24.9139308929443,0.332659155130386,11.2737684249878,0.201584324240685,272.369079589844,1.46270227432251,1.0,128.287857055664
InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,0.0423486791551113,69.2279815673828,24.2035503387451,0.311620384454727,9.39819526672363,0.190625265240669,266.574157714844,2.52177858352661,1.0,185.704040527344
InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,0.0503315255045891,77.2923278808594,31.953929901123,0.269535571336746,5.18134498596191,0.225494459271431,314.104888916016,0.255293875932693,1.0,178.694564819336
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0371119193732738,36.6291580200195,20.216344833374,0.604933142662048,13.920069694519,0.138233885169029,309.133148193359,0.986830174922943,0.0,110.28092956543
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0421718917787075,33.21826171875,19.4211368560791,0.507396936416626,10.8195085525513,0.208197668194771,315.814971923828,4.76235485076904,1.0,98.5299987792969
InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,0.0527470149099827,60.9608688354492,22.6223430633545,0.262844502925873,9.22963809967041,0.215590640902519,245.628494262695,1.86450958251953,2.0,153.065368652344
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%29,0.0413592047989368,57.4973983764648,35.159481048584,0.262967467308044,6.04363536834717,0.228908434510231,418.236236572266,1.2094087600708,2.0,115.102043151855
InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,0.0411188639700413,41.382942199707,21.9831371307373,0.384555906057358,8.0075569152832,0.202815592288971,272.587951660156,0.612314581871033,2.0,122.174240112305
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.0425904616713524,58.354133605957,25.8787231445312,0.284440249204636,1.59580540657043,0.267242729663849,362.532867431641,1.66407573223114,3.0,136.161926269531
InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,0.0377140156924725,96.4364166259766,20.6731719970703,0.389370679855347,18.3741989135742,0.198769107460976,355.736145019531,8.63265895843506,1.0,239.34049987793
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%2C1-2H3,0.0317544117569923,22.7351722717285,15.4747228622437,0.679154396057129,14.1219396591187,0.245661273598671,311.712585449219,5.55952453613281,1.0,68.3752288818359
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,0.0423407293856144,65.3834838867188,19.1599655151367,0.39520263671875,19.2459163665771,0.202089697122574,304.141632080078,6.65415477752686,1.0,185.306060791016
InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,0.0265775099396706,68.1888732910156,20.680757522583,0.273102194070816,19.9782543182373,0.208355635404587,366.407592773438,6.04140853881836,0.0,186.101135253906
InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,0.0230548549443483,104.869972229004,24.7559642791748,0.38729339838028,17.2283554077148,0.212869361042976,369.416015625,0.241000354290009,1.0,253.370315551758
InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,0.0239615309983492,26.825532913208,31.7378597259521,0.436604499816895,19.2726993560791,0.188902601599693,390.697723388672,0.421791970729828,1.0,61.6905860900879
InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,0.0690983608365059,55.7161102294922,19.6915512084961,0.304292470216751,7.8253116607666,0.185684844851494,214.93830871582,3.55729341506958,2.0,157.442352294922
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,0.0610461756587029,32.2531929016113,8.74917221069336,0.662332355976105,24.9173278808594,0.364921301603317,197.137496948242,9.12227153778076,1.0,124.167266845703
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,0.0387006029486656,60.4167976379395,24.9139308929443,0.307228475809097,10.2631845474243,0.252720803022385,336.473846435547,1.85976850986481,2.0,145.241012573242
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%2Fs1,0.0383136160671711,48.8462982177734,58.6729621887207,0.293146342039108,5.77714443206787,0.160423412919044,538.055725097656,5.34818410873413,1.0,82.6361236572266
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%2C1-7H2,0.0548261478543282,13.0162563323975,23.8618946075439,0.349363148212433,6.57505083084106,0.129669025540352,315.181945800781,1.90471351146698,3.0,36.9628028869629
InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,0.00280094076879323,124.904182434082,20.1200008392334,0.183313235640526,9.89004611968994,0.289203733205795,356.069427490234,0.600274443626404,0.0,350.786041259766
InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,0.0359554179012775,64.4463195800781,28.9655151367188,0.3036068379879,1.91084957122803,0.285148501396179,399.319305419922,0.699467778205872,2.0,144.480041503906
InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.053351067006588,28.6373844146729,9.83596515655518,0.697343468666077,25.0826110839844,0.371335417032242,205.583267211914,12.03453540802,1.0,104.530921936035
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0399861261248589,23.6588001251221,14.5607576370239,0.16666667163372,2.26430296897888,0.16666667163372,259.056243896484,5.40515375137329,0.0,91.3268814086914
InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.03779636323452,117.439880371094,22.512378692627,0.518916308879852,12.827431678772,0.316302448511124,349.909973144531,12.4271297454834,0.0,283.727142333984
InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,0.0418331325054169,94.6649932861328,30.3499298095703,0.33417209982872,13.1522750854492,0.224007546901703,434.345550537109,5.1003885269165,1.0,199.840255737305
InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,0.0233122315257788,63.2571182250977,26.3526878356934,0.375631362199783,4.85668992996216,0.310881644487381,432.605651855469,1.51540529727936,2.0,127.037422180176
InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,0.0212308038026094,16.5948791503906,28.9822731018066,0.32842031121254,5.92094326019287,0.0535108782351017,359.635192871094,1.14707338809967,0.0,46.1436462402344
InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,0.0448146685957909,72.3674468994141,29.2427234649658,0.199860855937004,2.55562281608582,0.186783105134964,305.581024169922,0.769504010677338,5.0,161.861404418945
InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,0.0323540382087231,29.2802925109863,20.1655158996582,0.406344592571259,14.1181240081787,0.317272663116455,228.835678100586,1.18735778331757,2.0,88.8733444213867
InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,0.0295026339590549,25.4440002441406,20.6971015930176,0.643463611602783,11.6181221008301,0.347709894180298,306.307159423828,6.26133298873901,1.0,74.3172378540039
InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,0.0489942207932472,15.9323682785034,20.6971015930176,0.607556700706482,19.655668258667,0.322004318237305,302.482757568359,14.4035053253174,1.0,41.9752769470215
InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,0.0337019748985767,15.706995010376,13.978343963623,0.507239401340485,4.75260305404663,0.414494305849075,224.432434082031,3.18060994148254,2.0,55.8619918823242
InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,0.0188737437129021,34.7847900390625,16.2699298858643,0.718521237373352,34.1317329406738,0.317218124866486,286.712951660156,0.468875855207443,1.0,104.078872680664
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%2C1H3,0.0364925637841225,77.112548828125,23.0555515289307,0.320595443248749,3.49686431884766,0.298031270503998,359.854797363281,2.24944353103638,2.0,187.451263427734
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.0397859290242195,12.0804452896118,26.8842735290527,0.525565028190613,8.51650524139404,0.278763711452484,329.424987792969,7.48652458190918,1.0,32.4319763183594
InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,0.0240117143839598,31.1413516998291,37.9250335693359,0.377928704023361,16.6610946655273,0.163515761494637,469.300933837891,0.550231456756592,1.0,60.6587219238281
InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,0.0378063805401325,35.1823463439941,30.8306884765625,0.444610953330994,15.7388849258423,0.268674403429031,330.212127685547,5.93174076080322,0.0,90.7488555908203
InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,0.0319301560521126,69.4569931030273,24.0211372375488,0.278834581375122,19.444522857666,0.122726194560528,391.355407714844,0.439991354942322,0.0,177.478057861328
InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.0376535765826702,116.036407470703,26.9223785400391,0.477038651704788,10.5695343017578,0.29011145234108,312.629943847656,3.65176200866699,1.0,283.552276611328
InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,0.0364998318254948,68.4143981933594,18.9819641113281,0.274702072143555,5.7039041519165,0.380970895290375,285.712646484375,0.0,1.0,201.383026123047
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%2C1-2H3,0.0220052599906921,106.236106872559,31.8115158081055,0.328552484512329,4.36026954650879,0.200098872184753,455.535003662109,1.58914828300476,0.0,222.834930419922
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%2Fh1-4H2,0.0686368569731712,9.2614107131958,11.0543441772461,0.5,7.56927490234375,0.179841175675392,208.18896484375,4.78210306167603,2.0,37.6696586608887
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%2C1-2H3,0.0304710827767849,224.564651489258,44.7255172729492,0.235388368368149,7.1795482635498,0.143682554364204,520.901794433594,1.97705948352814,0.0,364.325500488281
InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,0.0209254771471024,33.7969703674316,17.6575508117676,0.486536622047424,23.4125423431396,0.162756025791168,278.219696044922,0.030710743740201,0.0,121.475830078125
InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,0.0262156017124653,64.9751281738281,21.3607578277588,0.421857237815857,22.8987598419189,0.254720419645309,296.308807373047,2.83575749397278,1.0,185.330993652344
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0461459383368492,92.8363647460938,10.7267932891846,0.384534329175949,31.9054126739502,0.531400680541992,387.357543945312,29.078592300415,0.0,239.665817260742
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%29,0.0428288653492928,63.9511375427246,33.8326873779297,0.249498307704926,7.90123653411865,0.217183887958527,400.904815673828,0.901578545570374,3.0,128.393264770508
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%2C1-2H3,0.0361914448440075,158.156021118164,39.7507247924805,0.203916251659393,0.383282005786896,0.197927236557007,597.795532226562,1.25753450393677,3.0,251.577392578125
InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,0.039960939437151,39.6302642822266,25.0767230987549,0.359585016965866,7.47700071334839,0.192894145846367,300.666839599609,0.727951288223267,2.0,109.938613891602
InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,0.0497242324054241,20.5032749176025,14.5099296569824,0.731956720352173,34.3113594055176,0.388215303421021,259.865051269531,16.9529438018799,1.0,58.5122108459473
InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.021056579425931,64.6903228759766,31.8822746276855,0.287921130657196,11.1920623779297,0.0693169757723808,480.528778076172,0.0736048072576523,0.0,134.623199462891
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0442636981606483,18.7512359619141,13.2339649200439,0.643164932727814,17.5788917541504,0.203332528471947,222.030624389648,5.73062038421631,1.0,75.1967010498047
InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.0374742075800896,10.0696420669556,18.5683097839355,0.59903472661972,13.5145606994629,0.214601278305054,279.971435546875,4.99903297424316,1.0,33.284553527832
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.018677981570363,51.70458984375,15.1539649963379,0.336679548025131,22.1470375061035,0.192337721586227,281.14892578125,0.0,0.0,183.904647827148
InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,0.0392426438629627,40.3020172119141,24.6435165405273,0.49431374669075,25.0016288757324,0.298709332942963,303.633117675781,6.40982055664062,0.0,107.280380249023
InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,0.0368741899728775,116.982833862305,26.240758895874,0.259337365627289,8.65596294403076,0.158669963479042,339.327331542969,2.18328499794006,1.0,260.786590576172
InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,0.04470569267869,92.7538223266602,20.5823783874512,0.396290302276611,11.1504669189453,0.242146223783493,274.871063232422,3.36940860748291,1.0,244.651397705078
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%29,0.0287960413843393,86.8162002563477,28.1031360626221,0.359549582004547,12.4308309555054,0.226403653621674,341.560668945312,3.74135875701904,2.0,213.059616088867
InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.041199266910553,18.4588394165039,23.7906875610352,0.561690390110016,17.7079086303711,0.297695219516754,338.389739990234,8.70620059967041,1.0,46.2440719604492
InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,0.0330740921199322,52.6393585205078,26.2983436584473,0.342278242111206,14.2803745269775,0.224318832159042,286.241607666016,1.43912303447723,2.0,145.666564941406
InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,0.0226983167231083,61.4950866699219,17.5871715545654,0.321488827466965,22.7422122955322,0.183834508061409,307.543090820312,0.965484976768494,0.0,199.955993652344
InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.0313174054026604,33.8533325195312,37.129825592041,0.379638344049454,19.8579406738281,0.136003583669662,471.961151123047,3.15309453010559,1.0,64.5724945068359
InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,0.0443194806575775,67.3694610595703,18.5261726379395,0.395281612873077,16.4354705810547,0.205633968114853,270.873870849609,7.58568668365479,1.0,191.404571533203
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,0.0401671379804611,62.2904434204102,28.5899295806885,0.38914880156517,5.24203014373779,0.103620365262032,399.3193359375,0.293284863233566,0.0,150.901107788086
InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,0.0390993431210518,44.7068824768066,35.6910667419434,0.330033451318741,3.43062686920166,0.11857133358717,457.598083496094,2.73320841789246,1.0,91.3330078125
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,0.0307382997125387,104.887397766113,21.4155864715576,0.409644156694412,11.3045482635498,0.250082403421402,307.777160644531,7.44099092483521,0.0,287.262542724609
InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.0291115045547485,55.0200729370117,23.5295162200928,0.253748625516891,3.07125115394592,0.218229219317436,299.227752685547,0.899054944515228,4.0,135.046157836914
InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,0.0421034768223763,44.6221580505371,22.4163436889648,0.361336678266525,10.7123670578003,0.230767548084259,221.652618408203,5.49303483963013,2.0,128.814346313477
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%29,0.0347689352929592,66.7371139526367,35.9682731628418,0.212690114974976,2.78629970550537,0.227494657039642,312.986083984375,1.49526965618134,5.0,150.368194580078
InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,0.0321513563394547,25.3563003540039,30.4110660552979,0.333715349435806,13.6475067138672,0.222106233239174,377.934509277344,2.26312112808228,2.0,59.9630889892578
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0306878555566072,65.9949340820312,8.96679306030273,0.333333343267441,22.7199974060059,0.712559044361115,264.560455322266,14.745135307312,0.0,231.355255126953
InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,0.0506635122001171,55.4733390808105,32.0658950805664,0.315648287534714,8.6477108001709,0.191249772906303,331.061614990234,6.9089560508728,2.0,122.778114318848
InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,0.0339127220213413,43.1252555847168,19.8475513458252,0.465333878993988,30.6585636138916,0.277167707681656,262.253082275391,4.06191253662109,1.0,131.424072265625
InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,0.0198096074163914,36.6144027709961,25.6951026916504,0.230910569429398,6.71648645401001,0.106442138552666,375.793884277344,2.22520875930786,0.0,97.432144165039
InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,0.0591647326946259,55.9911918640137,18.8895511627197,0.379434138536453,14.9120779037476,0.241596788167953,260.602600097656,4.24896955490112,2.0,158.412490844727
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%2C1-2H3,0.0389752425253391,117.200561523438,46.0374450683594,0.190817102789879,1.26618134975433,0.179461821913719,553.610046386719,1.08361577987671,4.0,176.154922485352
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0442416183650494,15.0968236923218,15.9079303741455,0.471505552530289,4.8187837600708,0.193905726075172,285.568389892578,4.43972778320312,2.0,48.799243927002
InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,0.0332465097308159,27.9216289520264,19.4211368560791,0.546760857105255,9.93582057952881,0.175126060843468,310.315521240234,5.09837770462036,1.0,85.0005340576172
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.00874211173504591,69.7170562744141,12.2399997711182,0.25,16.0765762329102,0.5,258.532135009766,2.35864877700806,0.0,258.532135009766
InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,0.0305837709456682,39.3795623779297,30.0286884307861,0.108760438859463,0.738799750804901,0.103349797427654,424.325988769531,2.10340452194214,0.0,92.8049697875977
InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,0.0425911173224449,37.6603698730469,18.4563446044922,0.57377564907074,24.6414413452148,0.347007542848587,260.912536621094,7.30804443359375,0.0,115.906997680664
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%2C14H2,0.059139434248209,107.389022827148,33.7207221984863,0.233461573719978,8.74971675872803,0.195346176624298,369.442535400391,3.60616040229797,2.0,208.318069458008
InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,0.023493941873312,43.0353813171387,31.8822746276855,0.291741669178009,11.5165481567383,0.0682657137513161,431.732574462891,0.687130689620972,0.0,99.6806411743164
InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,0.0427451245486736,38.2185134887695,19.6339302062988,0.361556887626648,13.1798143386841,0.265050649642944,244.090911865234,0.241729080677032,3.0,110.268020629883
InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,0.0405863896012306,94.7537841796875,22.6911716461182,0.398048311471939,10.5084390640259,0.242370620369911,295.845794677734,3.01329493522644,1.0,248.336166381836
InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0437028296291828,55.1248168945312,18.7107582092285,0.532572686672211,11.2465467453003,0.218528717756271,336.647674560547,6.53597736358643,1.0,154.0810546875
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0117880180478096,63.5803642272949,13.5735864639282,0.25,13.8313856124878,0.354643374681473,272.488403320312,0.0,0.0,233.332366943359
InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,0.0313186161220074,36.4612007141113,25.6083087921143,0.475317060947418,3.27582287788391,0.107782803475857,379.294586181641,1.35671019554138,1.0,94.4134674072266
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,0.0426542013883591,54.5711631774902,22.1719303131104,0.326332598924637,11.1151247024536,0.305621832609177,292.575042724609,2.82574987411499,2.0,143.15544128418
InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,0.0509436875581741,85.1322860717773,19.8869647979736,0.298063278198242,13.9635887145996,0.417248457670212,332.659912109375,5.10441923141479,1.0,217.317687988281
InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,0.0490653477609158,57.2023277282715,16.8759651184082,0.534971296787262,15.3115520477295,0.325246334075928,262.550231933594,12.1741352081299,0.0,174.077850341797
InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,0.0299533382058144,66.2888641357422,29.60227394104,0.154963120818138,7.37342548370361,0.0855061486363411,506.085083007812,1.98993289470673,0.0,130.983627319336
InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,0.0298436339944601,33.042781829834,26.7791023254395,0.35540983080864,4.66608905792236,0.3285813331604,316.002838134766,1.47768187522888,2.0,87.5139389038086
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%2C1-3H3,0.0352512784302235,95.839210510254,43.5262756347656,0.265791296958923,3.61818957328796,0.128366842865944,491.839813232422,2.05077791213989,1.0,173.419998168945
InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,0.0297798942774534,23.205322265625,20.1655158996582,0.432473361492157,3.02982211112976,0.353728055953979,289.075775146484,2.65870046615601,2.0,65.6405258178711
InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,0.0615954324603081,57.5984573364258,17.6779651641846,0.392114788293839,11.2898206710815,0.238836407661438,210.12028503418,5.50017595291138,0.0,172.759689331055
InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,0.0482330359518528,44.0701484680176,19.4211368560791,0.494645655155182,8.95963764190674,0.179773390293121,339.009582519531,6.23188924789429,1.0,123.403327941895
InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,0.0270174331963062,20.8575115203857,23.7906875610352,0.58131068944931,11.9693145751953,0.311669677495956,314.143646240234,3.46117544174194,1.0,60.3098640441895
InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,0.0531089715659618,27.7891502380371,14.1479301452637,0.466913968324661,23.9555511474609,0.168452322483063,293.909423828125,3.43211603164673,2.0,76.3610534667969
InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,0.0263621006160975,51.4672470092773,28.7855167388916,0.258083432912827,8.92280673980713,0.200389608740807,319.719207763672,0.857069671154022,4.0,129.893646240234
InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,0.0384701415896416,81.245491027832,20.1491718292236,0.454972088336945,21.3791961669922,0.232139989733696,321.521850585938,10.3447933197021,1.0,220.46907043457
InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,0.0592471621930599,33.5867614746094,23.316722869873,0.472192406654358,14.8863859176636,0.250268638134003,273.217010498047,11.4936809539795,2.0,88.9508209228516
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0443972088396549,59.5121383666992,7.45358610153198,0.5,40.5810012817383,0.500762104988098,324.193969726562,26.362642288208,0.0,183.569549560547
InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,0.0232235174626112,36.3682479858398,25.6951026916504,0.355240732431412,13.2494096755981,0.0853804126381874,390.587005615234,2.01156091690063,0.0,93.1117630004883
InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,0.0407577492296696,29.2745113372803,22.4638957977295,0.487601637840271,19.2603549957275,0.259353280067444,308.795349121094,7.06277132034302,2.0,77.5905227661133
InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.028605617582798,63.4699668884277,16.4881725311279,0.365022003650665,17.1284503936768,0.224032253026962,281.102111816406,1.55001270771027,0.0,193.490325927734
InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,0.0192407369613647,30.6632843017578,19.3635158538818,0.644374489784241,25.1409454345703,0.290758311748505,293.686492919922,0.438909947872162,1.0,92.1642684936523
InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,0.0409817174077034,41.3253211975098,31.9031028747559,0.246498793363571,2.35872197151184,0.115472048521042,391.571411132812,0.174309119582176,1.0,90.7352447509766
InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,0.023477939888835,44.3268928527832,41.0186195373535,0.35413259267807,16.1768112182617,0.153220057487488,533.282104492188,0.43367075920105,1.0,76.5626754760742
InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,0.0233612153679132,4.7350025177002,19.8951015472412,0.187427252531052,1.26728188991547,0.0759071484208107,314.985321044922,1.17545509338379,0.0,15.0324554443359
InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,0.0176502279937267,95.7854690551758,23.7071723937988,0.208334013819695,11.7775201797485,0.28050097823143,361.018646240234,0.0,0.0,265.320007324219
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,0.0374115481972694,83.1749801635742,29.5943088531494,0.217999920248985,7.17069053649902,0.204176470637321,388.616424560547,1.5410578250885,4.0,163.383804321289
InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,0.0402574241161346,107.890419006348,31.406343460083,0.311814188957214,12.6452827453613,0.210690677165985,426.930633544922,4.63153028488159,2.0,218.14518737793
InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,0.0218785889446735,20.4790649414062,29.0706882476807,0.493609577417374,20.2708282470703,0.230346888303757,299.901672363281,0.0,1.0,60.0615081787109
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0530203767120838,28.2429008483887,16.3275508880615,0.526972889900208,11.5163097381592,0.216230019927025,274.155914306641,6.46722555160522,1.0,95.4121017456055