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

SMILES,WNSA-1,FPSA-3,RNCG,RNCS,RPCG,RPCS,THSA,nHBAcc,apol,PNSA-1
InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,30.7808132171631,0.0301446504890919,0.374400407075882,4.67544889450073,0.153885245323181,1.73276662826538,415.839172363281,1.0,34.8890686035156,71.8628845214844
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,49.9266738891602,0.036187756806612,0.123182572424412,1.64641845226288,0.125589475035667,2.74217867851257,346.175689697266,0.0,22.9343433380127,144.223510742188
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,261.600921630859,0.0358079709112644,0.277961194515228,4.4883828163147,0.225426197052002,5.13268947601318,566.261413574219,1.0,42.3431358337402,416.777069091797
InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,37.3418731689453,0.0222098641097546,0.278719544410706,22.3985805511475,0.0887477323412895,1.86511754989624,416.723205566406,0.0,28.4654808044434,89.6083374023438
InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,84.3120498657227,0.0488426648080349,0.364716380834579,12.5990772247314,0.2204759567976,5.34073066711426,276.916015625,1.0,19.9619655609131,219.019104003906
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%29,75.1693420410156,0.0514275915920734,0.204258933663368,2.61186099052429,0.218649342656136,1.51964616775513,285.986694335938,5.0,33.7275161743164,176.146759033203
InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,40.997989654541,0.0471288487315178,0.461772978305817,10.2181482315063,0.27928751707077,5.83242082595825,313.115966796875,0.0,23.3099308013916,115.121742248535
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,48.4992065429688,0.0422583781182766,0.315129160881042,9.93479442596436,0.192031294107437,1.83519017696381,257.732574462891,1.0,24.9139308929443,134.098602294922
InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,15.9708814620972,0.0468500442802906,0.653121173381805,18.7117500305176,0.349662035703659,13.2814073562622,257.244110107422,1.0,19.3635158538818,49.3115005493164
InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,56.7205505371094,0.0455888919532299,0.495194613933563,23.6077194213867,0.249291017651558,11.1639699935913,288.567718505859,1.0,18.63596534729,168.689987182617
InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,116.507186889648,0.031916294246912,0.0934474021196365,1.30482482910156,0.0952422767877579,1.92575621604919,492.542663574219,0.0,33.5879287719727,236.542327880859
InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,19.1430568695068,0.0372838079929352,0.607515275478363,16.9265899658203,0.192901566624641,4.438072681427,268.786407470703,1.0,16.3275508880615,64.5311279296875
InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,0.0,24.5243434906006,
InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,40.3033142089844,0.0598932988941669,0.401069730520248,14.1404495239258,0.213947087526321,8.34891986846924,301.719757080078,1.0,22.3519306182861,105.472145080566
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%2C1-3H3,91.9593048095703,0.0377071388065815,0.143050521612167,1.9758495092392,0.171554133296013,0.415827661752701,600.748046875,7.0,66.9289245605469,130.41535949707
InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,44.7119293212891,0.0466895662248135,0.325333058834076,5.99453020095825,0.142002567648888,2.24629187583923,311.000122070312,1.0,24.9139308929443,113.988250732422
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,92.8682174682617,0.0,0.16666667163372,8.48928165435791,0.5,0.0,304.742858886719,0.0,16.6000003814697,304.742858886719
InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,46.4765548706055,0.0306876469403505,0.308400213718414,6.72769212722778,0.268788844347,0.0,200.323226928711,1.0,17.1643447875977,153.614501953125
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,53.9133453369141,0.021865077316761,0.3845494389534,2.48599767684937,0.232796147465706,0.674640536308289,515.448547363281,0.0,43.2050323486328,102.729026794434
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,48.9898719787598,0.0664862468838692,0.400645881891251,13.246940612793,0.244030743837357,9.45810222625732,187.46826171875,0.0,16.164758682251,146.635131835938
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,78.3917388916016,0.0515691637992859,0.340445816516876,8.63869953155518,0.216835856437683,5.10385179519653,289.961151123047,2.0,21.9159641265869,214.288909912109
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%2C9H2,212.330337524414,0.0557340122759342,0.168771281838417,4.54686784744263,0.118887647986412,3.21915507316589,403.769226074219,4.0,48.9206886291504,315.669921875
InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,36.1303596496582,0.049459058791399,0.624770998954773,39.2677841186523,0.346915006637573,0.970990777015686,196.978286743164,1.0,8.13358592987061,139.053955078125
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%29,80.6147079467773,0.0653697922825813,0.214274138212204,7.01152467727661,0.202936232089996,2.01673436164856,120.170959472656,5.0,19.9619655609131,214.354675292969
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,65.8949584960938,0.0535508915781975,0.412481009960175,10.4665689468384,0.249726191163063,9.28660869598389,362.033599853516,0.0,28.5899295806885,155.194702148438
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%2C1-5H3,43.606029510498,0.0320649109780788,0.186859801411629,1.08559727668762,0.0904548093676567,0.0,572.242980957031,5.0,46.5249977111816,73.3193206787109
InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,36.490406036377,0.0357447788119316,0.424511551856995,20.0929279327393,0.213705137372017,3.25955820083618,316.283905029297,1.0,26.4035167694092,100.354301452637
InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,21.6050415039062,0.0249621979892254,0.527802407741547,24.2603797912598,0.214147835969925,1.3671361207962,276.327728271484,1.0,22.4571018218994,67.0354843139648
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%29,75.4463424682617,0.0336909703910351,0.238273590803146,5.76789712905884,0.149945616722107,3.35027527809143,591.615112304688,2.0,47.5338249206543,114.999221801758
InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,31.5881824493408,0.0223419833928347,0.475564211606979,38.5056114196777,0.151424869894981,3.62451434135437,348.809020996094,0.0,16.091136932373,90.5601043701172
InChI%3D1S%2FC9H16O2%2Fc1-3-5-6-7-8-11-9%2810%294-2%2Fh4H%2C2-3%2C5-8H2%2C1H3,36.366382598877,0.0315404795110226,0.339177906513214,2.65633535385132,0.309940248727798,2.03716540336609,359.039306640625,2.0,28.1126880645752,86.7381591796875
InChI%3D1S%2FC10H22N2%2Fc1-9%282%2C11%298-4-6-10%283%2C12%297-5-8%2Fh8H%2C4-7%2C11-12H2%2C1-3H3,19.8469581604004,0.0369156114757061,0.332225292921066,5.26424551010132,0.121431134641171,1.44523227214813,358.42529296875,2.0,34.4694442749023,50.8744926452637
InChI%3D1S%2FC12H8F2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H,103.787696838379,0.0389127358794212,0.332711577415466,5.10715866088867,0.132301107048988,1.04017281532288,349.398040771484,0.0,28.3703441619873,224.804672241211
InChI%3D1S%2FC5H10O%2Fc1-2-3-4-5-6%2Fh5H%2C2-4H2%2C1H3,17.7479629516602,0.0305154379457235,0.64323902130127,33.9812202453613,0.254211097955704,2.72615718841553,236.903472900391,1.0,16.2699298858643,61.2565307617188
InChI%3D1S%2FC8H10N2O3%2Fc1-2-13-6-3-4-7%289%298%285-6%2910%2811%2912%2Fh3-5H%2C2%2C9H2%2C1H3,55.659252166748,0.0356219224631786,0.34218618273735,3.66414785385132,0.145012110471725,0.975933134555817,355.546752929688,1.0,25.3539295196533,144.331619262695
InChI%3D1S%2FC8H18S2%2Fc1-9-7-5-3-4-6-8-10-2%2Fh3-8H2%2C1-2H3,61.501220703125,0.0235851667821407,0.287759810686111,11.1761484146118,0.0660388022661209,0.533233463764191,478.883697509766,0.0,31.8822746276855,128.426208496094
InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,39.0243759155273,0.0198558457195759,0.578054189682007,46.18603515625,0.184007868170738,4.43291711807251,338.521453857422,0.0,12.9975509643555,115.278877258301
InChI%3D1S%2FC6H12%2Fc1-2-4-6-5-3-1%2Fh1-6H2,2.7549204826355,0.0254160910844803,0.16666667163372,0.314486503601074,0.0833333358168602,2.07209849357605,272.051513671875,0.0,18.5615158081055,10.1264657974243
InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,28.5212249755859,0.0385754853487015,0.836042761802673,52.5957794189453,0.36570930480957,22.5650882720947,249.450637817383,1.0,9.7139654159546,91.3085250854492
InChI%3D1S%2FC5H4ClNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,50.0415840148926,0.0544221326708794,0.46602588891983,12.7808284759521,0.284510135650635,10.8004131317139,238.838500976562,1.0,15.5491724014282,153.215591430664
InChI%3D1S%2FC12H17NO%2Fc1-4-13%285-2%2912%2814%2911-8-6-7-10%283%299-11%2Fh6-9H%2C4-5H2%2C1-3H3,53.2859764099121,0.0280171930789948,0.296509265899658,11.2055158615112,0.252203226089478,0.190354838967323,426.471801757812,2.0,34.357479095459,114.589057922363
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,12.1118259429932,0.0308065917342901,0.77616161108017,16.9539222717285,0.123332180082798,0.0,306.047119140625,1.0,17.603515625,36.9386405944824
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-,83.6034088134766,0.0527589842677116,0.348272353410721,12.2194700241089,0.210458964109421,8.12899780273438,392.331146240234,2.0,30.7899303436279,179.390213012695
InChI%3D1S%2FC4H6Cl2%2Fc1-4%282-5%293-6%2Fh1-3H2,63.5556945800781,0.0251462813466787,0.359045296907425,24.6048736572266,0.152107939124107,0.487926125526428,342.170349121094,0.0,15.4007577896118,185.74284362793
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%2C1-4H3,111.184005737305,0.0331989713013172,0.166259571909904,0.681823313236237,0.140999615192413,0.0,610.916564941406,6.0,44.5110664367676,156.101577758789
InChI%3D1S%2FC10H16%2Fc1-7-2-9-4-8%281%295-10%283-7%296-9%2Fh7-10H%2C1-6H2,3.24737977981567,0.0268593952059746,0.106487363576889,0.160746440291405,0.0676003396511078,1.49396252632141,319.689605712891,0.0,28.2686882019043,10.1579141616821
InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,53.916820526123,0.0385233834385872,0.370631188154221,23.3165550231934,0.162536129355431,9.96750736236572,300.281158447266,2.0,24.28151512146,126.587532043457
InChI%3D1S%2FC8H6Cl2O%2Fc1-5%2811%297-3-2-6%289%294-8%287%2910%2Fh2-4H%2C1H3,76.2445678710938,0.02046824619174,0.451696962118149,20.5435161590576,0.2481559664011,0.280950129032135,313.719055175781,1.0,23.2427577972412,212.262268066406
InChI%3D1S%2FC6H12O%2Fc1-3-4-5-6%282%297%2Fh3-5H2%2C1-2H3,20.3603019714355,0.0236812848597765,0.633243381977081,29.0167922973633,0.273980647325516,1.13735437393188,280.485687255859,1.0,19.3635158538818,62.3959312438965
InChI%3D1S%2FC12H11N%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10%2C13H,63.0756912231445,0.0415392965078354,0.323671162128448,2.90753531455994,0.16748870909214,2.13048624992371,410.469818115234,1.0,29.554723739624,150.376129150391
InChI%3D1S%2FC9H12O%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5%2C10H%2C1-3H3,41.3840980529785,0.0298498496413231,0.535416007041931,13.7689800262451,0.324070870876312,3.85698199272156,347.298889160156,0.0,24.6435165405273,107.514358520508
InChI%3D1S%2FC8H19O2PS3%2Fc1-4-9-11%2812%2C10-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,67.326904296875,0.0222855880856514,0.313799649477005,1.76052153110504,0.213161021471024,0.234853640198708,511.417419433594,2.0,40.6830673217773,127.758331298828
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%2Fs1,43.3290557861328,0.0459823794662952,0.430741906166077,9.91176891326904,0.23100072145462,7.95148515701294,366.536224365234,1.0,32.5906867980957,102.198623657227
InChI%3D1S%2FC9H9N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh1-3H%2C7-9H2,71.979866027832,0.0515374653041363,0.301102817058563,1.59627771377563,0.137648597359657,7.70402431488037,409.444458007812,1.0,22.9411373138428,173.551727294922
InChI%3D1S%2FC4H11NO%2Fc1-2-5-3-4-6%2Fh5-6H%2C2-4H2%2C1H3,13.5964393615723,0.0483046397566795,0.51308262348175,18.0019969940186,0.27290004491806,5.27643251419067,239.368377685547,2.0,16.2767238616943,45.8384552001953
InChI%3D1S%2FC6H10%2Fc1-3-5-6-4-2%2Fh3-6H%2C1-2H3,16.4370288848877,0.0321905612945557,0.217903792858124,1.11015045642853,0.153654783964157,3.31417965888977,301.246368408203,0.0,17.2279300689697,54.5634117126465
InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,32.9680976867676,0.0196205507963896,0.182692155241966,4.06505632400513,0.0512381382286549,1.41006469726562,413.738128662109,0.0,31.8822746276855,79.6834869384766
InChI%3D1S%2FC13H8Cl2O2%2Fc14-12-5-4-11%287-13%2812%2915%2917-10-3-1-2-9%286-10%298-16%2Fh1-8H,160.379440307617,0.0414492674171925,0.283772706985474,3.87913179397583,0.137083455920219,6.26401376724243,492.018432617188,1.0,34.1783447265625,290.081176757812
InChI%3D1S%2FC10H15N%2Fc1-2-3-4-9-5-7-10%2811%298-6-9%2Fh5-8H%2C2-4%2C11H2%2C1H3,31.2760982513428,0.0397542007267475,0.402765035629272,8.80190753936768,0.165264591574669,3.78395104408264,373.2802734375,1.0,28.7018947601318,79.1531448364258
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%2C1-2H3,111.761978149414,0.0408907346427441,0.19729195535183,0.0337119065225124,0.17197597026825,3.33158206939697,490.382690429688,4.0,39.8502731323242,185.250640869141
InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,75.920036315918,0.0324015505611897,0.204083532094955,3.09201979637146,0.169062048196793,3.33893394470215,524.136474609375,4.0,45.1846199035645,119.651351928711
InChI%3D1S%2FC8H14O%2Fc1-7%282%295-4-6-8%283%299%2Fh5H%2C4%2C6H2%2C1-3H3,32.1539115905762,0.0322429873049259,0.510160505771637,23.3768272399902,0.221254453063011,6.57545566558838,351.690307617188,1.0,24.2171020507812,80.8877410888672
InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,42.0533103942871,0.0235701873898506,0.310888767242432,25.6485347747803,0.0989908128976822,2.39791822433472,460.415466308594,0.0,25.3718948364258,91.3377456665039
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%2C1H3,54.771068572998,0.0359554216265678,0.343831390142441,11.9559440612793,0.207774221897125,4.50446367263794,500.202056884766,0.0,43.2050323486328,98.3933181762695
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,44.7186546325684,0.0536498129367828,0.321144431829453,7.49957942962646,0.196444407105446,4.13281106948853,238.530227661133,2.0,22.7851371765137,126.171890258789
InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,26.3444957733154,0.0245708432048559,0.64710658788681,34.701545715332,0.256288975477219,1.92632627487183,259.511291503906,1.0,16.2699298858643,84.1308975219727
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-,158.137619018555,0.0443819053471088,0.199881196022034,5.00361061096191,0.14341676235199,4.26670980453491,576.768188476562,2.0,46.0950660705566,227.136108398438
InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,56.9667625427246,0.0503518618643284,0.265454649925232,11.4456081390381,0.160900101065636,3.36367058753967,268.901428222656,1.0,25.7159309387207,139.140838623047
InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,55.8071746826172,0.0512114875018597,0.394323974847794,10.8256235122681,0.271044045686722,0.664869606494904,229.579345703125,1.0,16.0731716156006,174.480651855469
InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,109.871208190918,0.0469855777919292,0.30671900510788,2.35845255851746,0.11171367764473,3.26710534095764,509.160491943359,1.0,33.450309753418,197.864456176758
InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,16.5012454986572,0.0303094238042831,0.368350714445114,1.23676598072052,0.142149403691292,2.85847425460815,453.398132324219,1.0,40.2234115600586,36.1270713806152
InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,49.3651733398438,0.0423200055956841,0.286701619625092,9.8550786972046,0.268463432788849,2.12758898735046,309.393768310547,2.0,28.3591022491455,124.720703125
InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,25.5594940185547,0.0235703829675913,0.516848385334015,24.3014907836914,0.223621174693108,0.836877524852753,336.693542480469,1.0,25.550687789917,66.6111145019531
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,15.2932271957397,0.0361311547458172,0.874144494533539,22.9279670715332,0.129341155290604,3.45930123329163,274.131561279297,1.0,13.1763439178467,50.9162254333496
InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,48.0677299499512,0.0225369781255722,0.244894787669182,9.57698917388916,0.0573998279869556,0.994254767894745,476.9091796875,0.0,38.0694465637207,100.790115356445
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,51.6376495361328,0.0486225634813309,0.436140477657318,27.4891510009766,0.191265404224396,11.6872205734253,282.360137939453,2.0,18.0943431854248,126.433792114258
InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,62.2574577331543,0.0370761267840862,0.304477363824844,0.905727446079254,0.168964266777039,0.191293150186539,309.950897216797,2.0,19.9639644622803,196.639450073242
InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,90.847297668457,0.0573989786207676,0.285271525382996,9.85466575622559,0.172388166189194,6.63562774658203,312.549591064453,0.0,30.1939296722412,197.655883789062
InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,44.7284545898438,0.0675433501601219,0.419312238693237,14.4850845336914,0.254016548395157,8.26608753204346,239.768676757812,1.0,17.9247589111328,129.013107299805
InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,75.9943618774414,0.0525854900479317,0.421178668737411,11.2030401229858,0.255148530006409,5.46943140029907,301.763916015625,1.0,20.3079643249512,191.867370605469
InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,45.5672836303711,0.0430482402443886,0.458809375762939,13.0533037185669,0.257470935583115,5.9236159324646,382.271881103516,1.0,27.3106880187988,105.059303283691
InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,27.9942836761475,0.0445448644459248,0.574418127536774,19.7777614593506,0.347115725278854,7.38711214065552,236.734420776367,0.0,18.4563446044922,95.7243728637695
InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,37.3321914672852,0.0381030924618244,0.487374514341354,25.40016746521,0.245790988206863,3.69484210014343,270.883239746094,1.0,20.216344833374,115.579704284668
InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,70.404167175293,0.0364545285701752,0.361276686191559,7.37703323364258,0.335848987102509,2.53487944602966,343.463775634766,2.0,22.531551361084,174.201751708984
InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,35.4619979858398,0.0319181680679321,0.335267573595047,4.00062847137451,0.257784575223923,0.243209302425385,314.0390625,3.0,27.5811023712158,93.7567520141602
InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,103.685249328613,0.0492338575422764,0.303528368473053,10.4334802627563,0.352824836969376,4.18314123153687,314.948455810547,0.0,20.1641712188721,259.440887451172
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,,,,,,,,2.0,41.6599655151367,
InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,58.8749504089355,0.0475768372416496,0.587085962295532,27.4200496673584,0.312619924545288,13.6517763137817,258.707397460938,1.0,16.1827583312988,168.656661987305
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,101.334762573242,0.0158782359212637,0.225695297122002,15.020359992981,0.500237584114075,0.283172369003296,324.134490966797,0.0,15.0867929458618,299.247161865234
InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,37.9546852111816,0.0400794744491577,0.53296959400177,19.4434909820557,0.322068750858307,6.94669961929321,285.590576171875,0.0,21.5499305725098,110.448654174805
InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,47.234432220459,0.0518914498388767,0.480864614248276,16.6114025115967,0.291127324104309,8.62360572814941,288.202209472656,0.0,23.7363433837891,134.048400878906
InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,43.0034217834473,0.0332765690982342,0.594525456428528,37.191707611084,0.270425617694855,5.0431809425354,249.127899169922,1.0,11.4739646911621,137.970825195312
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,94.6284103393555,0.050916749984026,0.272688388824463,17.010368347168,0.443430304527283,5.50838756561279,330.754058837891,1.0,19.5181713104248,233.32975769043
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,94.909065246582,0.0192850716412067,0.194819450378418,8.66079711914062,0.202244848012924,0.604231178760529,394.716217041016,0.0,21.7287578582764,240.448867797852
InChI%3D1S%2FC7H6BrNO%2Fc8-6-3-1-2-5%284-6%297%289%2910%2Fh1-4H%2C%28H2%2C9%2C10%29,82.6427841186523,0.049151074141264,0.381090223789215,14.8686332702637,0.24265168607235,4.23531436920166,285.841461181641,2.0,21.2727584838867,218.592910766602
InChI%3D1S%2FC8H6ClNO4%2Fc1-14-8%2811%296-3-2-5%289%294-7%286%2910%2812%2913%2Fh2-4H%2C1H3,105.026275634766,0.0267742406576872,0.301402568817139,6.57504034042358,0.282447218894958,0.15988652408123,382.008361816406,2.0,24.5687580108643,239.260192871094
InChI%3D1S%2FC10H24N4%2Fc11-3-1-5-13-7-9-14%2810-8-13%296-2-4-12%2Fh1-12H2,29.9023609161377,0.0502124987542629,0.248686894774437,5.39078330993652,0.0891024321317673,2.6787633895874,434.800018310547,4.0,38.0030326843262,61.4061584472656
InChI%3D1S%2FC10H18O4%2Fc1-3-13-9%2811%297-5-6-8-10%2812%2914-4-2%2Fh3-8H2%2C1-2H3,68.5682678222656,0.028703760355711,0.237101957201958,2.53890037536621,0.196231469511986,0.771401882171631,417.758239746094,4.0,32.8102722167969,131.292358398438
InChI%3D1S%2FC6H4Cl2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H,72.3175582885742,0.0424882844090462,0.520342409610748,14.8187618255615,0.316354215145111,11.7223262786865,272.440124511719,0.0,18.3891716003418,213.974105834961
InChI%3D1S%2FC7H12O%2Fc8-7-4-5-1-2-6%287%293-5%2Fh5-8H%2C1-4H2%2Ft5-%2C6%2B%2C7%2B%2Fm0%2Fs1,17.2464160919189,0.0458626598119736,0.640988647937775,15.6077070236206,0.34344345331192,12.2702417373657,270.232727050781,1.0,21.1235160827637,52.2129325866699
InChI%3D1S%2FC8H19NO%2Fc1-7%282%299%285-6-10%298%283%294%2Fh7-8%2C10H%2C5-6H2%2C1-4H3,21.1779232025146,0.0327137559652328,0.443527340888977,15.1952800750732,0.235910564661026,2.96429252624512,317.300140380859,2.0,28.6510677337646,58.1610488891602
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,124.508880615234,0.0360778421163559,0.258456826210022,2.72516131401062,0.0745031982660294,1.07779157161713,552.608459472656,1.0,39.6883087158203,221.092697143555
InChI%3D1S%2FC8H19O3PS2%2Fc1-4-10-12%289%2C11-5-2%2914-8-7-13-6-3%2Fh4-8H2%2C1-3H3,65.3234481811523,0.0259875152260065,0.251584976911545,0.730815172195435,0.315075814723969,0.902563869953156,408.93017578125,3.0,38.5850677490234,142.207061767578
InChI%3D1S%2FC5H13N%2Fc1-4%282%295%283%296%2Fh4-5H%2C6H2%2C1-3H3,20.2595882415771,0.0311205312609673,0.61592823266983,8.67119884490967,0.222987800836563,5.19439315795898,320.462677001953,1.0,18.5683097839355,60.5593681335449
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%2C1-2H3,118.836357116699,0.0306770578026772,0.18797579407692,3.13705563545227,0.177267998456955,0.735878825187683,595.712280273438,4.0,46.0374450683594,176.184326171875
InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,32.0606994628906,0.0305588394403458,0.127306953072548,1.72556531429291,0.127917096018791,1.69221341609955,354.102752685547,0.0,23.841516494751,90.5406646728516
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,119.89640045166,0.0293107107281685,0.362385421991348,10.0623168945312,0.221260190010071,6.47083139419556,324.4423828125,0.0,22.9287929534912,314.313659667969
InChI%3D1S%2FC5H12ClN.ClH%2Fc1-7%282%295-3-4-6%3B%2Fh3-5H2%2C1-2H3%3B1H,,,,,,,,1.0,22.9283084869385,
InChI%3D1S%2FC10H9NO6%2Fc1-16-9%2812%296-3-4-7%2810%2813%2917-2%298%285-6%2911%2814%2915%2Fh3-5H%2C1-2H3,108.330535888672,0.0350797288119793,0.208062425255775,3.60855746269226,0.194940939545631,0.147135108709335,387.207763671875,4.0,29.5131378173828,216.815826416016
InChI%3D1S%2FC5H4BrNO%2Fc6-5-4%288%292-1-3-7-5%2Fh1-3%2C8H,70.1059951782227,0.0611785165965557,0.482346028089523,17.5005149841309,0.294250011444092,11.4826049804688,269.329528808594,1.0,16.4191722869873,185.91242980957
InChI%3D1S%2FC4H8O%2Fc1-2-3-4-5%2Fh4H%2C2-3H2%2C1H3,26.1734752655029,0.0278438199311495,0.72569751739502,38.5440330505371,0.286775320768356,3.02126336097717,248.552764892578,1.0,13.1763439178467,86.7631378173828
InChI%3D1S%2FC7H4ClNS2%2Fc8-4-1-2-6-5%283-4%299-7%2810%2911-6%2Fh1-3H%2C%28H%2C9%2C10%29,79.9817504882812,0.0315672047436237,0.360843002796173,3.75157952308655,0.17585751414299,2.843829870224,358.134918212891,1.0,25.4007587432861,217.028198242188
InChI%3D1S%2FC6H3Cl4N%2Fc7-2-1-3%288%295%2810%296%2811%294%282%299%2Fh1H%2C11H2,96.0376052856445,0.0269894972443581,0.366767317056656,6.44890689849854,0.152148872613907,3.40623497962952,343.526397705078,1.0,22.3803787231445,265.951507568359
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,,,,,,,,2.0,55.01513671875,
InChI%3D1S%2FC10H17N%2Fc11-10-4-7-1-8%285-10%293-9%282-7%296-10%2Fh7-9H%2C1-6%2C11H2,8.0659408569336,0.0397089943289757,0.477567970752716,7.5813250541687,0.174712404608727,4.39450073242188,331.759094238281,1.0,30.0354804992676,23.2023963928223
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%2Fs1,72.8311080932617,0.0297387409955263,0.237873703241348,7.01147603988647,0.190481677651405,2.76157069206238,522.954711914062,2.0,56.807788848877,120.37540435791
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,92.1290283203125,0.0498362258076668,0.324983388185501,4.93299913406372,0.187145680189133,3.63910031318665,450.179046630859,1.0,35.2035140991211,190.033737182617
InChI%3D1S%2FC5H4ClNO%2Fc6-4-2-1-3-5%288%297-4%2Fh1-3H%2C%28H%2C7%2C8%29,50.3636894226074,0.0585889145731926,0.463390409946442,16.1001358032227,0.295064926147461,12.0235452651978,214.084777832031,1.0,15.5491724014282,164.248641967773
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%2C1-5H3,57.374828338623,0.0301741566509008,0.201694160699844,2.43546485900879,0.195726349949837,1.33699715137482,590.626708984375,4.0,46.2586517333984,90.6593475341797
InChI%3D1S%2FC8H10%2Fc1-7-3-5-8%282%296-4-7%2Fh3-6H%2C1-2H3,30.5941562652588,0.0299280397593975,0.141303911805153,1.59977436065674,0.149598017334938,3.30610513687134,347.067016601562,0.0,20.7479305267334,88.1505737304688
InChI%3D1S%2FC6H5NO%2Fc8-5-6-2-1-3-7-4-6%2Fh1-5H,33.2243919372559,0.0565985180437565,0.455542147159576,21.6524772644043,0.231710523366928,10.5078296661377,252.886459350586,2.0,15.7959651947021,101.334861755371
InChI%3D1S%2FC8H19N%2Fc1-3-4-5-6-7-8%282%299%2Fh8H%2C3-7%2C9H2%2C1-2H3,12.3725614547729,0.0334554761648178,0.471219152212143,8.79899978637695,0.170452907681465,2.5678927898407,367.884307861328,1.0,27.8490676879883,32.0070686340332
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%2Fs1,61.7049560546875,0.026797765865922,0.240299105644226,7.36354780197144,0.192416131496429,0.0726147368550301,470.970764160156,2.0,56.807788848877,112.901290893555
InChI%3D1S%2FC10H18O2%2Fc1-2-3-4-5-6-9-7-8-10%2811%2912-9%2Fh9H%2C2-8H2%2C1H3,32.9737319946289,0.0264817140996456,0.347093939781189,5.09069347381592,0.291010826826096,1.04331636428833,354.631042480469,2.0,31.2062740325928,77.5490341186523
InChI%3D1S%2FC12H16%2Fc1-5-10-6-8-11%289-7-10%2912%282%2C3%294%2Fh5-9H%2C1H2%2C2-4H3,42.7154426574707,0.0297278948128223,0.155320033431053,3.91256928443909,0.0986850187182426,1.35789740085602,412.719512939453,0.0,31.788688659668,103.497512817383
InChI%3D1S%2FC11H15NO%2Fc1-3-12%284-2%2911-7-5-10%289-13%296-8-11%2Fh5-9H%2C3-4H2%2C1-2H3,45.2339935302734,0.0364036895334721,0.344407230615616,18.1159801483154,0.173381194472313,2.61179757118225,355.102416992188,2.0,31.26389503479,109.672859191895
InChI%3D1S%2FC7H3Br2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,100.614059448242,0.0427081473171711,0.420676082372665,10.6864967346191,0.256668001413345,3.77588438987732,288.103393554688,1.0,22.3223781585693,257.473358154297
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-3-6%288%295-7%2Fh2-5%2C8H%2C1H3,35.721752166748,0.0596768073737621,0.433552473783493,14.8411922454834,0.262060046195984,10.1336889266968,252.624633789062,0.0,19.2583446502686,103.710990905762
InChI%3D1S%2FC10H10N2O2S%2Fc1-9-2-4-10%285-3-9%2915%2813%2C14%2912-7-6-11-8-12%2Fh2-8H%2C1H3,57.7029113769531,0.0363403037190437,0.254357188940048,3.81314158439636,0.205971166491508,0.241575598716736,342.310516357422,4.0,33.639102935791,133.76335144043
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,121.699920654297,0.0406555570662022,0.258827358484268,7.45219135284424,0.142039716243744,1.74752283096313,538.084228515625,1.0,46.1138954162598,214.685104370117
InChI%3D1S%2FC5H6ClN3%2Fc1-3-2-4%286%299-5%287%298-3%2Fh2H%2C1H3%2C%28H2%2C7%2C8%2C9%29,44.2492294311523,0.0547428168356419,0.283175587654114,9.93318939208984,0.192339435219765,7.93972253799438,301.244018554688,3.0,20.9479293823242,124.96898651123
InChI%3D1S%2FC10H15NO2%2Fc12-8-6-11%287-9-13%2910-4-2-1-3-5-10%2Fh1-5%2C12-13H%2C6-9H2,56.9029159545898,0.0476686656475067,0.296659052371979,7.0714054107666,0.157797455787659,3.13125038146973,345.473449707031,3.0,30.3058948516846,133.602966308594
InChI%3D1S%2FC8H12O%2Fc1-2-8%289%296-4-3-5-7-8%2Fh1%2C9H%2C3-7H2,42.7244567871094,0.0418132990598679,0.507853507995605,10.3121843338013,0.285227626562119,5.55264139175415,343.167755126953,1.0,22.8835163116455,111.56941986084
InChI%3D1S%2FC11H16N2%2Fc1-2-4-11%285-3-1%2910-13-8-6-12-7-9-13%2Fh1-5%2C12H%2C6-10H2,52.682861328125,0.0408914089202881,0.332853883504868,3.51940488815308,0.129535809159279,2.98595237731934,432.231506347656,2.0,32.228687286377,117.75350189209
InChI%3D1S%2FC6H4N2O5%2Fc9-6-4%287%2810%2911%292-1-3-5%286%298%2812%2913%2Fh1-3%2C9H,101.846084594727,0.037150040268898,0.364541381597519,9.86263847351074,0.223060309886932,5.25529670715332,351.151733398438,0.0,19.4371719360352,253.495635986328
InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-7%289%296%288%294-5%2Fh2-4H%2C9H2%2C1H3,48.735034942627,0.0415906719863415,0.462675213813782,9.86588287353516,0.190973043441772,4.27118682861328,341.143615722656,1.0,20.9343433380127,134.453659057617
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh2-3H%2C1H2,43.3696060180664,0.0503541231155396,0.704080760478973,38.0174942016602,0.33529144525528,17.2823753356934,266.272369384766,1.0,8.74917221069336,135.416488647461
InChI%3D1S%2FC6H5NO3%2Fc8-6-3-1-5%282-4-6%297%289%2910%2Fh1-4%2C8H,64.9380340576172,0.0499434359371662,0.492988258600235,18.3218688964844,0.297909945249557,12.8512382507324,265.707214355469,0.0,17.3999652862549,187.676681518555
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,81.389518737793,0.0435526333749294,0.293444722890854,3.6102123260498,0.146500036120415,3.57981657981873,420.569488525391,1.0,36.0055160522461,171.967666625977
InChI%3D1S%2FC10H18O%2Fc1-9%282%298-4-6-10%283%2C11-9%297-5-8%2Fh8H%2C4-7H2%2C1-3H3,10.0956983566284,0.024988504126668,0.588961839675903,3.42168498039246,0.106841154396534,0.0,346.676391601562,1.0,30.4042739868164,28.6414089202881
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,51.0590896606445,0.0468066595494747,0.51353257894516,10.9352178573608,0.210716232657433,6.30231332778931,328.918426513672,1.0,17.8407573699951,145.794570922852
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,,,,,,,,6.0,58.658203125,
InChI%3D1S%2FC7H12O%2Fc1-3-5-6-7%288%294-2%2Fh2%2C7-8H%2C3%2C5-6H2%2C1H3,43.8237724304199,0.0476180799305439,0.500778317451477,14.9033699035645,0.278809010982513,11.102087020874,319.740600585938,1.0,21.1235160827637,112.564712524414
InChI%3D1S%2FC6H7N%2Fc1-6-4-2-3-5-7-6%2Fh2-5H%2C1H3,26.5492153167725,0.0346836298704147,0.611802160739899,12.7394752502441,0.195750147104263,5.70312929153442,276.525451660156,1.0,16.3275508880615,89.2865829467773
InChI%3D1S%2FC6H10O%2Fc1-3-5-6%287%294-2%2Fh3-4%2C6-7H%2C1-2%2C5H2,32.3291854858398,0.0441822670400143,0.518762111663818,16.620475769043,0.281464129686356,4.28387546539307,288.276123046875,1.0,18.0299301147461,96.3512115478516
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%2Fs1,15.005425453186,0.0342285186052322,0.492011576890945,9.80835151672363,0.263627767562866,5.79699420928955,339.20947265625,1.0,31.7378597259521,39.3704719543457
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%29,80.0326461791992,0.056536216288805,0.260224342346191,8.19644832611084,0.158806562423706,3.80120277404785,332.674468994141,2.0,32.9187240600586,175.984619140625
InChI%3D1S%2FC12H9NO%2Fc14-12%2810-4-2-1-3-5-10%2911-6-8-13-9-7-11%2Fh1-9H,81.5994110107422,0.0450243838131428,0.31835675239563,13.0738048553467,0.213520795106888,4.86161708831787,387.727386474609,2.0,29.023136138916,177.464370727539
InChI%3D1S%2FC7H7NO2%2Fc1-6-3-2-4-7%285-6%298%289%2910%2Fh2-5H%2C1H3,60.0745010375977,0.025578560307622,0.243740737438202,11.0438623428345,0.243635922670364,1.56305229663849,358.485137939453,0.0,19.6915512084961,167.57878112793
InChI%3D1S%2FC4H5N%2Fc1-2-4-5-3-1%2Fh1-5H,30.3240947723389,0.0324312523007393,0.784664988517761,29.8584976196289,0.30280938744545,7.93133640289307,292.961853027344,1.0,14.1411371231079,91.6095962524414
InChI%3D1S%2FC7H5ClN2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-3H%2C10H2,75.810302734375,0.0527183264493942,0.385465145111084,7.82213830947876,0.197033479809761,10.4967641830444,322.637390136719,2.0,20.0339641571045,188.439300537109
InChI%3D1S%2FC6H12O2%2Fc1-5%287%298-6%282%2C3%294%2Fh1-4H3,21.012020111084,0.0250061582773924,0.453695327043533,1.84766411781311,0.378768533468246,1.14352893829346,302.544067382812,2.0,20.1655158996582,61.9984703063965
InChI%3D1S%2FC12H8O%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8H,50.940372467041,0.0386435426771641,0.432092308998108,9.72134399414062,0.126548081636429,0.811872363090515,344.602569580078,0.0,27.2563438415527,138.763961791992
InChI%3D1S%2FC13H20O%2Fc1-10-6-5-9-13%283%2C4%2912%2810%298-7-11%282%2914%2Fh7-8H%2C5-6%2C9H2%2C1-4H3,46.5091285705566,0.0250053480267525,0.381623536348343,16.052339553833,0.197305977344513,1.11069619655609,431.557312011719,1.0,37.0178604125977,98.1991271972656
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,201.2138671875,0.0500593930482864,0.145495057106018,3.69188904762268,0.278312683105469,6.55177974700928,579.91796875,1.0,48.5198936462402,297.518096923828
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%29,55.5707664489746,0.0403210148215294,0.28043520450592,12.7544021606445,0.232679039239883,1.66105926036835,365.749816894531,2.0,31.26389503479,128.08415222168
InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,51.7573356628418,0.0328186452388763,0.457969725131989,14.5945100784302,0.242723405361176,6.62064123153687,505.379425048828,1.0,33.0714454650879,91.6831817626953
InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,24.6562366485596,0.0412814021110535,0.409353107213974,3.89374256134033,0.0947123765945435,0.586779594421387,372.395111083984,0.0,25.4455165863037,62.7135925292969
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%2C1-2H3,72.5845031738281,0.0432546697556973,0.258870452642441,4.40865755081177,0.111979752779007,5.07816505432129,523.186645507812,1.0,40.3818588256836,122.995307922363
InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,59.5744857788086,0.0352067276835442,0.532485544681549,16.4990673065186,0.395839780569077,0.0,227.343673706055,1.0,12.8623790740967,205.942398071289
InChI%3D1S%2FN3.Na%2Fc1-3-2%3B%2Fq-1%3B%2B1,,,,,,,,3.0,28.233585357666,
InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,88.7529907226562,0.0230337418615818,0.379169851541519,9.42693996429443,0.230917051434517,3.02925634384155,339.846466064453,0.0,22.5307579040527,234.903854370117
InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,27.4712066650391,0.0516274645924568,0.455906242132187,13.6718282699585,0.422991335391998,19.4728221893311,270.200042724609,0.0,19.7967224121094,79.3451156616211
InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,13.3903932571411,0.0349012054502964,0.464744687080383,10.4164619445801,0.166492521762848,2.92810869216919,374.888061523438,1.0,27.8490676879883,33.7033653259277
InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,29.2350959777832,0.0329872071743011,0.157267838716507,5.38604307174683,0.157976180315018,3.38641929626465,301.822631835938,0.0,17.6543445587158,96.8618469238281
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,45.2255058288574,0.0529508925974369,0.337012231349945,11.6996278762817,0.204937219619751,4.23441123962402,224.434265136719,2.0,22.7851371765137,128.793151855469
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,77.7450408935547,0.0344518646597862,0.371445685625076,25.2306060791016,0.390548408031464,9.33448791503906,360.982208251953,0.0,12.0603790283203,215.370834350586
InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,38.998363494873,0.0366840735077858,0.443287938833237,4.45206451416016,0.173523664474487,2.61799263954163,389.159271240234,1.0,25.6083087921143,97.690673828125
InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,30.4391326904297,0.0267851538956165,0.484924793243408,2.56868004798889,0.0717489868402481,1.18566429615021,513.841003417969,1.0,33.0714454650879,58.6339797973633
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,44.7209129333496,0.0409380830824375,0.678773164749146,37.3468894958496,0.373988658189774,9.2000150680542,247.842864990234,1.0,11.8427581787109,136.567520141602
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%29,76.3515853881836,0.0428197979927063,0.264996498823166,11.4635887145996,0.230691328644753,0.82706218957901,366.065521240234,2.0,31.1587238311768,169.08561706543
InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,28.1538791656494,0.0243662353605032,0.405153214931488,17.4574527740479,0.175294801592827,0.496150642633438,424.366180419922,1.0,34.8314476013184,60.2280387878418
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,40.611270904541,0.0308095030486584,0.337058454751968,23.8549060821533,0.187653392553329,0.920625567436218,281.680511474609,0.0,16.0739650726318,144.174957275391
InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,73.6843948364258,0.0419085249304771,0.633866548538208,31.7350635528564,0.352618426084518,8.5885066986084,326.024139404297,1.0,11.8427581787109,184.005645751953
InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,56.8219375610352,0.0531919598579407,0.580948829650879,19.8040828704834,0.351063817739487,13.614236831665,281.518371582031,0.0,16.8759651184082,160.338424682617
InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,72.7479782104492,0.035517729818821,0.290784299373627,5.39934682846069,0.151613429188728,0.143041133880615,383.994262695312,1.0,30.3907222747803,162.605941772461
InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,84.4047775268555,0.0359962470829487,0.38882240653038,12.8449354171753,0.236620470881462,5.75798225402832,306.030670166016,0.0,19.4371719360352,232.263854980469
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,90.5986328125,0.0351516492664814,0.398700773715973,14.4905014038086,0.164421781897545,4.85222005844116,345.553924560547,1.0,20.8671722412109,237.232391357422
InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,16.2560024261475,0.0375042408704758,0.497509658336639,0.879172146320343,0.243415161967278,1.55398094654083,296.279144287109,1.0,20.8899307250977,48.9271049499512
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%2C1-3H3,90.9158325195312,0.0296295136213303,0.225085705518723,1.99356770515442,0.217419430613518,0.287454515695572,536.782165527344,3.0,43.3334808349609,148.181243896484
InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,23.5805511474609,0.0563157089054585,0.257808536291122,9.30912590026855,0.175761759281158,4.21093130111694,263.398223876953,4.0,21.2015151977539,72.6514587402344
InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,39.4627304077148,0.0503870770335197,0.399423480033875,13.9285669326782,0.256222575902939,10.2367115020752,290.143859863281,2.0,20.0511379241943,117.654411315918
InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,17.7389144897461,0.0381169430911541,0.488007932901382,15.5378656387329,0.258643597364426,6.9805064201355,365.141540527344,1.0,29.9778594970703,41.8400421142578
InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,25.3102149963379,0.0286008603870869,0.444196999073029,0.850374281406403,0.192425072193146,0.508326768875122,325.039672851562,2.0,24.2238941192627,69.2562484741211
InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,9.40541076660156,0.0269356034696102,0.465961277484894,0.247026458382607,0.0720965266227722,0.858068466186523,387.442993164062,1.0,32.7026519775391,24.2424278259277
InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,36.6291580200195,0.0371119193732738,0.604933142662048,13.920069694519,0.138233885169029,0.986830174922943,309.133148193359,0.0,20.216344833374,110.28092956543
InChI%3D1S%2FC5H10O2%2Fc1-3-4-7-5%282%296%2Fh3-4H2%2C1-2H3,20.2954845428467,0.0309710875153542,0.46658119559288,3.72055673599243,0.381613403558731,3.16832375526428,247.259155273438,2.0,17.0719299316406,64.8233947753906
InChI%3D1S%2FC6H14S2%2Fc1-3-5-7-8-6-4-2%2Fh3-6H2%2C1-2H3,32.6871490478516,0.0211244449019432,0.229195594787598,7.80330514907837,0.0946466848254204,1.8550877571106,379.786773681641,0.0,25.6951026916504,86.0671081542969
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,100.81364440918,0.0427938438951969,0.46854367852211,13.1701259613037,0.286295801401138,11.4762105941772,320.834716796875,0.0,19.9023780822754,259.142059326172
InChI%3D1S%2FC9H21N%2Fc1-4-7-10%288-5-2%299-6-3%2Fh4-9H2%2C1-3H3,22.2433166503906,0.0245723035186529,0.480688333511353,0.0,0.0680053532123566,0.541590392589569,429.44140625,1.0,30.9426536560059,51.7959289550781
InChI%3D1S%2FC8H10N4O2%2Fc1-10-4-9-6-5%2810%297%2813%2912%283%298%2814%2911%286%292%2Fh4H%2C1-3H3,40.9714431762695,0.0388073213398457,0.190361648797989,2.23703861236572,0.189274147152901,0.958339095115662,322.483795166016,6.0,29.4191017150879,98.6562271118164
InChI%3D1S%2FC4H12N.ClH%2Fc1-5%282%2C3%294%3B%2Fh1-4H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,0.0,18.3215160369873,
InChI%3D1S%2FC9H13N%2Fc1-10%282%298-9-6-4-3-5-7-9%2Fh3-7H%2C8H2%2C1-2H3,28.8967590332031,0.0386875160038471,0.459243059158325,1.85303795337677,0.0937117338180542,1.94456362724304,359.105316162109,1.0,25.6083087921143,79.5746459960938
InChI%3D1S%2FC6H9NO%2Fc1-4-5%282%298-6%283%297-4%2Fh1-3H3,19.3976135253906,0.0339253954589367,0.474806219339371,6.96379995346069,0.165455833077431,3.56871628761292,313.400299072266,2.0,21.1303081512451,57.7074813842773
InChI%3D1S%2FC12H12N2%2Fc1%2811-3-7-13-8-4-11%292-12-5-9-14-10-6-12%2Fh3-10H%2C1-2H2,48.1045455932617,0.0427563600242138,0.319557011127472,9.9764347076416,0.101044669747353,3.4356791973114,386.640594482422,2.0,31.3215160369873,108.225311279297
InChI%3D1S%2FC7H10O2%2Fc1-4-5-9-7%288%296%282%293%2Fh4H%2C1-2%2C5H2%2C3H3,45.2347717285156,0.0341931730508804,0.358534932136536,2.57308840751648,0.336031466722488,0.380438506603241,344.88916015625,2.0,20.5919303894043,115.988777160645
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%2Fs1,68.645393371582,0.0385408587753773,0.239072218537331,2.44425344467163,0.208795085549355,0.07879588752985,507.632446289062,2.0,51.473445892334,119.123359680176
InChI%3D1S%2FC5H12N2%2Fc1-7-4-2-6-3-5-7%2Fh6H%2C2-5H2%2C1H3,9.38229274749756,0.0384472571313381,0.498373985290527,7.45658922195435,0.193950444459915,3.12783360481262,301.720977783203,2.0,19.0015163421631,28.9825668334961
InChI%3D1S%2FC3H6O%2Fc1-2-3-4%2Fh2%2C4H%2C1%2C3H2,34.78271484375,0.0584496706724167,0.701161861419678,22.6839828491211,0.376232892274857,16.5212383270264,241.581634521484,1.0,10.0827579498291,109.432632446289
InChI%3D1S%2FC6H4N2%2Fc7-5-6-3-1-2-4-8-6%2Fh1-4H,60.3821754455566,0.0545084364712238,0.407264024019241,25.6811141967773,0.2759148478508,17.2848815917969,274.241729736328,2.0,15.4271717071533,167.793548583984
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,55.9671173095703,0.0483360588550568,0.507710754871368,24.0308990478516,0.255588263273239,11.4459781646729,311.317077636719,1.0,17.1227588653564,156.049865722656
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%29,53.8894577026367,0.0340575613081455,0.251945078372955,4.67817163467407,0.157146871089935,0.533742189407349,346.53857421875,4.0,34.0294799804688,129.4970703125
InChI%3D1S%2FC6H12O%2Fc1-5%282%294-6%283%297%2Fh5H%2C4H2%2C1-3H3,20.1960487365723,0.0224689804017544,0.637060701847076,28.2301445007324,0.276179373264313,0.729579329490662,269.247283935547,1.0,19.3635158538818,64.4087982177734
InChI%3D1S%2FC7H10N2%2Fc1-9%282%297-5-3-4-6-8-7%2Fh3-6H%2C1-2H3,26.5472602844238,0.0401750318706036,0.40827602148056,2.72961187362671,0.166304036974907,0.941406786441803,310.406433105469,2.0,21.1879291534424,79.5605087280273
InChI%3D1S%2FC13H10ClNO%2Fc14-10-7-5-9%286-8-10%2913%2816%2911-3-1-2-4-12%2811%2915%2Fh1-8H%2C15H2,107.000480651855,0.0413652844727039,0.273009747266769,4.6636643409729,0.175796866416931,0.0331714451313019,440.677185058594,2.0,33.6299285888672,216.957077026367
InChI%3D1S%2FC8H8O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-6H%2C1H3,40.979679107666,0.0330807752907276,0.50446617603302,20.2138385772705,0.273667603731155,1.747114777565,295.155792236328,1.0,20.216344833374,122.245086669922
InChI%3D1S%2FC8H18S%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,23.0414848327637,0.0233446303755045,0.320008009672165,12.5680255889893,0.0750084295868874,1.49008738994598,399.311676025391,0.0,28.9822731018066,57.7030067443848
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%2Fs1,16.3884353637695,0.0311977006494999,0.528392553329468,13.859227180481,0.283343851566315,4.12444019317627,302.048828125,1.0,30.4042739868164,47.8028106689453
InChI%3D1S%2FC6H12O%2Fc1-3-4-6%282%295-7%2Fh5-6H%2C3-4H2%2C1-2H3,22.6708889007568,0.0350179225206375,0.577921748161316,29.5431060791016,0.233971536159515,8.52802562713623,293.226409912109,1.0,19.3635158538818,65.837532043457
InChI%3D1S%2FC8H18O%2Fc1-3-5-7-9-8-6-4-2%2Fh3-8H2%2C1-2H3,11.2918853759766,0.0293519496917725,0.560956358909607,6.7895450592041,0.082998275756836,1.69104051589966,365.507873535156,1.0,26.8842735290527,29.9034538269043
InChI%3D1S%2FC8H9NO2%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3%2C%28H2%2C9%2C10%29,52.016357421875,0.0565354600548744,0.297381103038788,2.8794858455658,0.187592387199402,4.78901672363281,264.720581054688,2.0,22.7851371765137,137.681579589844
InChI%3D1S%2FC11H17NO%2Fc1-3-12%287-8-13%2911-6-4-5-10%282%299-11%2Fh4-6%2C9%2C13H%2C3%2C7-8H2%2C1-2H3,60.110538482666,0.0355786420404911,0.389753848314285,12.9534044265747,0.207315981388092,3.43051815032959,406.152557373047,2.0,32.5974807739258,131.53434753418
InChI%3D1S%2FC2H3Cl3%2Fc1-2%283%2C4%295%2Fh1H3,75.8095703125,0.0359877794981003,0.332887500524521,25.6122627258301,0.755373358726501,28.2690124511719,306.366607666016,0.0,12.0603790283203,220.510940551758
InChI%3D1S%2FC12H10O2%2Fc13-10-6-8-12%289-7-10%2914-11-4-2-1-3-5-11%2Fh1-9%2C13H,92.266372680664,0.0502006597816944,0.349955379962921,12.2286891937256,0.211476296186447,8.08876132965088,383.456817626953,0.0,29.3919296264648,196.000152587891
InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,22.3863220214844,0.033381711691618,0.673323392868042,32.2339935302734,0.298523545265198,9.42571640014648,281.489440917969,1.0,18.0299301147461,67.9686584472656
InChI%3D1S%2FC6H13Br%2Fc1-2-3-4-5-6-7%2Fh2-6H2%2C1H3,34.5576171875,0.0226259380578995,0.351452738046646,28.0181484222412,0.111906878650188,2.69593858718872,388.707275390625,0.0,22.2783088684082,88.9039611816406
InChI%3D1S%2FC7H14O%2Fc1-6%282%294-5-7%283%298%2Fh6H%2C4-5H2%2C1-3H3,39.2340927124023,0.0204461365938187,0.574389457702637,27.1051387786865,0.248535916209221,0.977014899253845,326.608612060547,1.0,22.4571018218994,104.960655212402
InChI%3D1S%2FC9H19NO%2Fc1-4-10%285-2%298-6-7-9%283%2911%2Fh4-8H2%2C1-3H3,24.962646484375,0.0266297813504934,0.400769293308258,0.708217799663544,0.171093374490738,0.387407213449478,356.888427734375,2.0,30.4110660552979,63.211109161377
InChI%3D1S%2FC14H23N%2Fc1-2-3-4-5-6-7-8-13-9-11-14%2815%2912-10-13%2Fh9-12H%2C2-8%2C15H2%2C1H3,44.0713119506836,0.0363665521144867,0.313850402832031,6.80333185195923,0.128780692815781,2.93151044845581,512.122314453125,1.0,41.0762405395508,82.5615768432617
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,,,,,,,,12.0,118.308479309082,
InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,49.577766418457,0.0463637374341488,0.257154077291489,5.12641954421997,0.112550802528858,1.61050474643707,383.436553955078,1.0,28.8095169067383,103.500129699707
InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,67.5703659057617,0.0340625010430813,0.435015439987183,16.2912006378174,0.239683777093887,5.86433935165405,479.451507568359,1.0,30.4042739868164,124.814064025879
InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,98.7254638671875,0.028183825314045,0.216043516993523,1.13824474811554,0.203545659780502,0.0768148377537727,448.394714355469,4.0,33.6631011962891,184.614974975586
InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,35.093204498291,0.0319973342120647,0.446474432945251,18.0137939453125,0.272993803024292,2.11198043823242,264.712585449219,0.0,17.5445518493652,115.037300109863
InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,72.3526611328125,0.0414041429758072,0.463573008775711,9.8031063079834,0.190252125263214,5.63553857803345,347.345733642578,1.0,19.3539657592773,196.347671508789
InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,84.3603744506836,0.0209974087774754,0.377435147762299,15.9514036178589,0.204858437180519,1.12099874019623,329.060699462891,1.0,23.7667579650879,227.188446044922
InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,75.1587982177734,0.0328697487711906,0.342803776264191,6.09822797775269,0.166753813624382,1.02785968780518,332.977935791016,1.0,20.4019641876221,214.269729614258
InChI%3D1S%2FC2H3F3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,39.5367546081543,0.0485827066004276,0.433564394712448,14.4711780548096,0.461804836988449,0.0,183.290893554688,1.0,7.99337911605835,156.48161315918
InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,36.4970893859863,0.0510351806879044,0.358029544353485,11.1547250747681,0.261761009693146,1.22657263278961,272.586669921875,3.0,19.6339302062988,97.4839782714844
InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,13.5588998794556,0.0354913845658302,0.432430922985077,9.67946815490723,0.154916271567345,3.64639759063721,404.171112060547,1.0,30.9426536560059,31.786994934082
InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,96.5527954101562,0.0538715235888958,0.228176265954971,10.3711290359497,0.153453320264816,4.47843503952026,125.688545227051,1.0,16.5737934112549,254.176544189453
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,23.0756797790527,0.0422553792595863,0.577871263027191,31.087495803833,0.228377759456635,14.1345157623291,325.089721679688,1.0,19.3635158538818,60.9039688110352
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%29,59.8512229919434,0.0419087782502174,0.240300014615059,1.47134637832642,0.202323764562607,0.90988177061081,353.571044921875,2.0,34.6278953552246,131.252883911133
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,29.4576206207275,0.0388669446110725,0.520833790302277,15.8710479736328,0.483215779066086,13.5438785552979,263.304656982422,0.0,14.9431371688843,91.5385360717773
InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,40.8395385742188,0.0400544926524162,0.428198307752609,8.88986492156982,0.0925065875053406,0.541112542152405,331.830444335938,0.0,22.3519306182861,109.779541015625
InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,31.4138317108154,0.0354246012866497,0.971684873104095,56.4518661499023,0.373753756284714,11.0958242416382,231.91162109375,1.0,6.98917198181152,108.320381164551
InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,31.9622459411621,0.0379826612770557,0.481080412864685,6.1918478012085,0.213993474841118,4.69610214233398,339.990051269531,1.0,24.2747230529785,90.5803298950195
InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,18.4023818969727,0.050248708575964,0.538345456123352,9.82747077941895,0.166586115956306,3.83263516426086,270.511901855469,2.0,13.1831369400024,56.3074951171875
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,28.9088459014893,0.0363763459026814,0.493833303451538,3.30162215232849,0.11196544021368,1.45146632194519,321.896850585938,1.0,22.5147228240967,87.98046875
InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,,,,,,,,0.0,16.6963443756104,
InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,43.248104095459,0.0345626920461655,0.122065909206867,1.58158898353577,0.124977208673954,2.84492969512939,369.081451416016,0.0,27.7879295349121,117.177673339844
InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,10.690845489502,0.0339817330241203,0.617441117763519,13.711597442627,0.221564680337906,3.69570422172546,258.939971923828,1.0,18.5683097839355,38.025806427002
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,31.7219944000244,0.034613836556673,0.554238498210907,18.9093322753906,0.335192173719406,4.2637038230896,284.003387451172,0.0,21.5499305725098,95.882827758789
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,46.773323059082,0.025795491412282,0.449470728635788,30.8166656494141,0.199925646185875,2.89848756790161,327.360015869141,0.0,13.64075756073,142.880386352539
InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,19.8353404998779,0.0376708172261715,0.60963761806488,16.5368404388428,0.192768275737762,5.68021965026855,272.997924804688,1.0,16.3275508880615,66.0905685424805
InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,32.3734817504883,0.0777387619018555,0.420636683702469,15.7646999359131,0.23176221549511,9.44916248321533,160.652435302734,2.0,12.6447582244873,107.699829101562
InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,21.9448986053467,0.0221160352230072,0.714009404182434,31.9856624603271,0.308901399374008,1.04916942119598,254.886581420898,1.0,16.2699298858643,73.2268371582031
InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,41.4374885559082,0.0393646880984306,0.380082637071609,18.1307392120361,0.191340863704681,2.79809665679932,301.879241943359,2.0,25.0767230987549,116.310195922852
InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,69.8404388427734,0.0304925888776779,0.272291779518127,7.50641441345215,0.306040614843369,0.0,231.931671142578,1.0,10.7575855255127,238.328414916992
InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,129.965789794922,0.0154746435582638,0.162995100021362,10.7345304489136,0.217010170221329,0.0,413.664489746094,0.0,30.2807579040527,314.181640625
InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,54.6952209472656,0.0321967490017414,0.33776119351387,14.3227729797363,0.191861912608147,0.681819260120392,299.059051513672,2.0,25.8719291687012,145.782760620117
InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,52.1590957641602,0.0418664589524269,0.479131400585175,9.2007532119751,0.197765305638313,5.91496467590332,309.269866943359,1.0,17.8407573699951,158.792709350586
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,102.749382019043,0.0346585400402546,0.413545697927475,11.847975730896,0.251303434371948,9.37861728668213,300.143035888672,0.0,21.4155864715576,280.649627685547
InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,5.92992925643921,0.0383988469839096,0.5,5.1099967956543,0.0734926536679268,1.5851628780365,267.0107421875,2.0,20.7615165710449,20.6167011260986
InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,143.326095581055,0.0145454844459891,0.142810046672821,8.4466028213501,0.198917925357819,1.23862862586975,411.185302734375,0.0,23.1747932434082,348.568145751953
InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,89.9090423583984,0.0362871438264847,0.276937991380692,11.1362743377686,0.0669617801904678,1.20580399036407,466.898101806641,1.0,37.6771011352539,177.296829223633
InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,80.8144607543945,0.0265796612948179,0.339994519948959,3.76655411720276,0.318322151899338,0.240259259939194,331.858795166016,2.0,24.0447578430176,212.096054077148
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%2C1-3H3,75.4894256591797,0.0306766927242279,0.260415077209473,3.54500365257263,0.162676706910133,0.0,458.057098388672,3.0,42.8598594665527,150.479797363281
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,,,,,,,,4.0,36.143482208252,
InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,145.359420776367,0.0297256279736757,0.653269469738007,15.1439599990845,0.396946519613266,15.3935661315918,384.840087890625,0.0,29.4123783111572,325.333068847656
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,34.5434494018555,0.0204432867467403,0.5,36.3754539489746,0.198054999113083,0.298971027135849,238.067016601562,0.0,10.5471715927124,145.099685668945
InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,41.2762107849121,0.0398942790925503,0.40962690114975,4.25798368453979,0.177199512720108,2.66931629180908,306.486419677734,1.0,24.111930847168,113.374168395996
InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,70.6429443359375,0.041331872344017,0.311061859130859,10.6570024490356,0.106447644531727,4.00941467285156,404.864135742188,1.0,31.4899291992188,160.872344970703
InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,10.8126564025879,0.0438343957066536,0.661579966545105,17.6917419433594,0.350636571645737,9.46329498291016,246.724853515625,1.0,17.603515625,35.9875564575195
InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,36.3730850219727,0.0494777783751488,0.471541583538055,10.1521615982056,0.193486675620079,5.8083963394165,227.316802978516,1.0,16.2177581787109,122.703178405762
InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,40.0298156738281,0.0515910163521767,0.372160762548447,17.434886932373,0.270037800073624,1.47766447067261,220.149597167969,3.0,16.5403442382812,115.991493225098
InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,82.1931381225586,0.0551005452871323,0.228948265314102,4.76061677932739,0.153675153851509,4.50907325744629,259.762359619141,1.0,15.7785863876343,230.563507080078
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,,,,,,,,5.0,60.6614799499512,
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%2C5H2,122.816055297852,0.037034060806036,0.301302284002304,4.30753517150879,0.18223349750042,5.27707386016846,397.829864501953,0.0,35.5119285583496,260.156219482422
InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,60.3314361572266,0.0206637121737003,0.47148671746254,16.0591793060303,0.209037065505981,0.552210450172424,478.053833007812,1.0,28.6442737579346,117.808479309082
InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,63.3429832458496,0.0252846106886864,0.226982742547989,3.51653051376343,0.213865876197815,0.59859561920166,300.280853271484,4.0,25.0427227020264,159.412506103516
InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,,,,,,,,3.0,40.2346878051758,
InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,129.445510864258,0.0296349450945854,0.308893978595734,2.51592779159546,0.157588109374046,0.713654458522797,475.668762207031,0.0,32.1403427124023,267.552368164062
InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,23.5778865814209,0.0359832979738712,0.559560000896454,18.5012702941895,0.303332686424255,3.44911479949951,284.62890625,1.0,19.3635158538818,71.6514587402344
InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,120.443374633789,0.0171232614666224,0.260772943496704,4.67736196517944,0.23927104473114,2.56594038009644,348.213043212891,1.0,20.7999992370605,328.945831298828
InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,28.5358047485352,0.0318581722676754,0.357797801494598,8.25126552581787,0.128179311752319,3.06810736656189,515.986083984375,1.0,40.2234115600586,52.9374732971191
InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,68.1575317382812,0.0363048501312733,0.370684623718262,12.6152296066284,0.225817576050758,3.91151356697083,289.322509765625,0.0,22.2847576141357,193.014343261719
InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,50.8727416992188,0.0315253250300884,0.339600324630737,4.50688695907593,0.258689552545547,0.146437883377075,395.675018310547,3.0,25.821102142334,112.563819885254
InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,43.5972709655762,0.0184639599174261,0.416658699512482,15.046046257019,0.223426312208176,0.0,329.421844482422,1.0,31.4538955688477,119.270401000977
InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,25.1652851104736,0.0301119387149811,0.606658339500427,5.04486656188965,0.118422865867615,0.0,305.838989257812,1.0,21.7467231750488,80.1047210693359
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,7.28307580947876,0.0509193763136864,0.515679061412811,10.0696458816528,0.263350993394852,5.91907739639282,215.087371826172,2.0,11.0543441772461,29.746955871582
InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,54.963005065918,0.0488739684224129,0.425906836986542,9.6428279876709,0.242122560739517,4.84204721450806,340.972625732422,1.0,25.0699291229248,143.277725219727
InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,64.9758148193359,0.027183685451746,0.216248527169228,0.806765139102936,0.179498538374901,0.406439065933228,420.933258056641,4.0,38.997444152832,125.515182495117
InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,83.4986953735352,0.050014603883028,0.307006597518921,4.18799257278442,0.1481723934412,6.89187717437744,410.55322265625,1.0,31.1519298553467,177.081665039062
InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,49.1044654846191,0.0335424765944481,0.339877158403397,10.4730195999146,0.265375077724457,1.34365582466125,365.830963134766,2.0,29.4462738037109,104.198211669922
InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,7.89921283721924,0.0444735586643219,0.465595871210098,4.01788854598999,0.181707128882408,3.36853718757629,289.420043945312,2.0,19.0015163421631,25.5511302947998
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,39.9805335998535,0.047885574400425,0.436047166585922,16.2056560516357,0.263501137495041,5.6135048866272,254.719192504883,0.0,19.2583446502686,120.563659667969
InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,80.3377838134766,0.0527297966182232,0.281295627355576,11.8802833557129,0.196526169776917,7.070472240448,429.345275878906,2.0,32.1167221069336,170.358978271484
InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,17.139289855957,0.0627523586153984,0.369088262319565,8.4825496673584,0.19631652534008,7.73908996582031,276.383209228516,3.0,21.9323081970215,47.2133255004883
InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,22.7702579498291,0.0281583219766617,0.72658497095108,5.86351633071899,0.279890567064285,3.95652985572815,340.765502929688,1.0,15.4747228622437,65.2750625610352
InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,28.4428730010986,0.0353653207421303,0.652766108512878,19.7798004150391,0.35086378455162,5.34013605117798,227.989105224609,1.0,12.9295511245728,103.991851806641
InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,57.3744583129883,0.037661474198103,0.335459798574448,18.1134624481201,0.160438537597656,1.72054123878479,349.877502441406,2.0,29.9303092956543,139.506942749023
InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,48.6916084289551,0.0330709777772427,0.413069576025009,25.9012088775635,0.181147009134293,11.0746355056763,439.520660400391,1.0,28.2754802703857,96.951805114746
InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,37.4021530151367,0.019482085481286,0.337834596633911,20.9890327453613,0.164897680282593,0.0,308.183837890625,0.0,21.5879306793213,121.363128662109
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,45.0244140625,0.0530049987137318,0.338392823934555,11.8632001876831,0.205735564231873,4.37834310531616,220.19677734375,2.0,22.7851371765137,128.94499206543
InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,47.9593811035156,0.0215050131082535,0.373046219348907,26.8394298553467,0.107733801007271,2.25221109390259,331.203704833984,0.0,19.8279304504395,144.803268432617
InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,65.3238983154297,0.0251538269221783,0.340854078531265,20.3542346954346,0.193016529083252,0.0,347.932861328125,0.0,15.4007577896118,187.748580932617
InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,54.5318145751953,0.0631891265511513,0.462030112743378,16.2897186279297,0.294157326221466,12.0646505355835,251.307281494141,1.0,15.5491724014282,155.966384887695
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,57.8522758483887,0.0614843256771564,0.638587474822998,32.5170097351074,0.339341580867767,15.0814237594604,312.602020263672,1.0,11.8427581787109,141.80680847168
InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,42.024341583252,0.0264488812536001,0.487146615982056,7.89120864868164,0.335770219564438,1.82679712772369,286.718780517578,1.0,17.8407573699951,138.731918334961
InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,35.7327919006348,0.0402972660958767,0.456806927919388,10.0501937866211,0.149195104837418,4.20483827590942,298.732879638672,1.0,21.607551574707,111.409484863281
InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,32.1210098266602,0.0385273583233356,0.475043147802353,16.6673450469971,0.28706431388855,6.22979164123535,299.136047363281,0.0,27.7371025085449,90.2468948364258
InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,21.7082653045654,0.0367382429540157,0.378663122653961,4.71256256103516,0.258468717336655,1.25178790092468,289.910369873047,3.0,20.9675159454346,62.0686340332031
InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,51.5158538818359,0.0675924271345139,0.302698880434036,11.0859889984131,0.192760556936264,3.72269749641418,252.038162231445,3.0,20.656343460083,144.166107177734
InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,78.6115646362305,0.0312955565750599,0.237950250506401,2.95457720756531,0.249823182821274,0.49544420838356,435.439147949219,3.0,36.7314796447754,159.193786621094
InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,9.97565937042236,0.0254892334342003,0.706711530685425,3.98501563072205,0.111853905022144,1.22979545593262,321.611724853516,1.0,20.6971015930176,30.4832496643066
InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,,,,,,,,2.0,23.2051372528076,
InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,59.8755569458008,0.0260365083813667,0.479308158159256,31.3204517364502,0.139952003955841,1.36880481243134,376.871215820312,0.0,13.64075756073,158.875381469727
InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,59.5418128967285,0.0485896095633507,0.454008400440216,12.1538648605347,0.276288628578186,10.4883127212524,266.937255859375,0.0,17.3999652862549,179.521881103516
InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,39.435489654541,0.0215574987232685,0.569150924682617,27.0524406433105,0.24625052511692,1.11517155170441,342.942626953125,1.0,22.4571018218994,100.993934631348
InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,57.1098594665527,0.0248169470578432,0.286732971668243,18.0543975830078,0.218197420239449,1.1116464138031,303.052734375,0.0,17.5871715545654,188.448593139648
InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,35.3603286743164,0.0459220074117184,0.726159512996674,37.5965995788574,0.384863525629044,17.3174133300781,308.950134277344,1.0,14.5099296569824,87.154312133789
InChI%3D1S%2FC7H6O3%2Fc8-4-5-1-2-6%289%293-7%285%2910%2Fh1-4%2C9-10H,55.5696296691895,0.0631368458271027,0.328806936740875,12.2013540267944,0.198836371302605,2.39727377891541,192.244750976562,1.0,18.7267570495605,161.445785522461
InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,24.7161979675293,0.0210299808532,0.718996107578278,32.3523826599121,0.317445576190948,0.958390593528748,276.076843261719,1.0,16.2699298858643,76.9798812866211
InChI%3D1S%2FC9H16ClNO2%2Fc10-6-7-13-9%2812%2911-8-4-2-1-3-5-8%2Fh8H%2C1-7H2%2C%28H%2C11%2C12%29,59.7169456481934,0.0427038967609406,0.258839070796967,8.3813304901123,0.221418976783752,2.3396782875061,361.344390869141,3.0,31.3926887512207,132.165496826172
InChI%3D1S%2FC7H5FO%2Fc8-7-4-2-1-3-6%287%295-9%2Fh1-5H,47.558235168457,0.0583723708987236,0.425883561372757,20.0972232818604,0.218627825379372,9.70140171051025,258.498748779297,1.0,17.0129642486572,137.645645141602
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%2C1H3,45.7348442077637,0.0376684926450253,0.282651275396347,6.01880645751953,0.115978896617889,3.43802571296692,558.765014648438,1.0,47.2634124755859,78.8451385498047
InChI%3D1S%2FC7H12O2%2Fc1-5%282%297%288%299-6%283%294%2Fh6H%2C1H2%2C2-4H3,30.0129833221436,0.0272401683032513,0.401249706745148,1.78263318538666,0.37431925535202,0.423786073923111,334.0341796875,2.0,21.92551612854,80.583625793457
InChI%3D1S%2FC8H10%2Fc1-7-5-3-4-6-8%287%292%2Fh3-6H%2C1-2H3,32.4507064819336,0.0302660558372736,0.148478701710701,2.6802670955658,0.149769186973572,3.19061279296875,334.803131103516,0.0,20.7479305267334,96.9247436523438
InChI%3D1S%2FC9H11N%2Fc1-2-8-10-9-6-4-3-5-7-9%2Fh2-7%2C10H%2C1%2C8H2,42.8293876647949,0.0424008145928383,0.3874451816082,3.00114631652832,0.174585074186325,2.72669887542725,368.536956787109,1.0,24.2747230529785,113.822288513184
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%29,68.4511489868164,0.0388344116508961,0.237805634737015,2.3094003200531,0.197957754135132,0.560295403003693,412.832824707031,2.0,32.8678932189941,140.712921142578
InChI%3D1S%2FC9H18O%2Fc1-3-4-5-6-7-8-9%282%2910%2Fh3-8H2%2C1-2H3,35.3344802856445,0.0228885989636183,0.473349720239639,20.6385879516602,0.20480090379715,0.502375543117523,400.419860839844,1.0,28.6442737579346,79.5783996582031
InChI%3D1S%2FC7H8FN%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C9H%2C1H3,43.5394821166992,0.0376180931925774,0.454501152038574,5.75605058670044,0.198910474777222,3.70945906639099,278.616729736328,1.0,19.3113441467285,128.799575805664
InChI%3D1S%2FC8H18O%2Fc1-2-3-4-5-6-7-8-9%2Fh9H%2C2-8H2%2C1H3,14.7574806213379,0.0395261570811272,0.52226310968399,14.144660949707,0.276798814535141,7.39701509475708,338.156585693359,1.0,26.8842735290527,37.650146484375
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-4-2-1-3-6%287%295-12%2Fh1-4H,84.3148803710938,0.0366784371435642,0.264708876609802,14.2750616073608,0.431733995676041,0.0,322.997314453125,1.0,19.5181713104248,223.69157409668
InChI%3D1S%2FC10H14%2Fc1-3-9-6-5-7-10%284-2%298-9%2Fh5-8H%2C3-4H2%2C1-2H3,33.688346862793,0.0277728792279959,0.119644358754158,2.81446504592896,0.12166415899992,1.45069718360901,403.928192138672,0.0,26.9351024627686,83.4018249511719
InChI%3D1S%2FC6H3Cl3%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H,90.2127532958984,0.0240692272782326,0.279885351657867,19.7522754669189,0.212951257824898,6.09429693222046,364.154418945312,0.0,19.1003799438477,247.732147216797
InChI%3D1S%2FC10H15N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,26.4446220397949,0.0333093293011189,0.423399031162262,2.1573326587677,0.0979548022150993,1.03797423839569,360.502868652344,1.0,28.7018947601318,72.3324890136719
InChI%3D1S%2FC7H9N%2Fc1-8-7-5-3-2-4-6-7%2Fh2-6%2C8H%2C1H3,44.0976066589355,0.0374570079147816,0.50793445110321,6.52251815795898,0.222293540835381,4.20453786849976,334.987274169922,1.0,19.4211368560791,126.779724121094
InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,29.2027721405029,0.0255886726081371,0.491292715072632,20.0777435302734,0.224844977259636,0.93338143825531,216.436859130859,2.0,15.7383441925049,98.2022399902344
InChI%3D1S%2FC6H6N2O2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H%2C7H2,63.7266426086426,0.0433244369924068,0.43228867650032,16.144115447998,0.180824369192123,1.22832345962524,324.347045898438,1.0,18.3647575378418,176.190002441406
InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,31.1654758453369,0.0325338952243328,0.546405911445618,25.1211452484131,0.195747256278992,3.54654049873352,349.487396240234,1.0,21.6618957519531,78.8076400756836
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%2Fs1,60.6885681152344,0.0425224825739861,0.229145035147667,4.36575412750244,0.183492049574852,2.9372239112854,475.761108398438,2.0,56.807788848877,105.987861633301
InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,125.196197509766,0.0458375923335552,0.293390810489655,8.44734668731689,0.179367944598198,5.24170970916748,305.380523681641,0.0,22.217586517334,302.487945556641
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,,,,,,,,0.0,40.8294448852539,
InChI%3D1S%2FC7H10%2Fc1-2-7-4-3-6%281%295-7%2Fh1-2%2C6-7H%2C3-5H2,21.6742515563965,0.0281024798750877,0.243879184126854,2.30090141296387,0.164927110075951,4.86713314056396,317.894348144531,0.0,18.9879302978516,68.1806793212891
InChI%3D1S%2FC6H14S%2Fc1-3-5-7-6-4-2%2Fh3-6H2%2C1-2H3,25.5553798675537,0.0221121571958065,0.405542314052582,14.7993497848511,0.0950225442647934,1.88767981529236,372.346862792969,0.0,22.7951011657715,68.6332626342773
InChI%3D1S%2FC3H6O2%2Fc1-3%284%295-2%2Fh1-2H3,19.1890506744385,0.036766305565834,0.545291900634766,13.3707218170166,0.440886080265045,3.24447393417358,223.3935546875,2.0,10.8847579956055,64.9033355712891
InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,39.5406150817871,0.0311649292707443,0.535645842552185,14.964747428894,0.324218541383743,4.19584131240845,320.378509521484,0.0,24.6435165405273,109.452667236328
InChI%3D1S%2FC5H8O%2Fc1-3-4-5%282%296%2Fh1%2C5-6H%2C4H2%2C2H3,54.1451568603516,0.0413384363055229,0.600044727325439,19.3101100921631,0.321850091218948,5.28302764892578,306.226501464844,1.0,14.9363441467285,152.598007202148
InChI%3D1S%2FC5H10O%2Fc1-3-5%282%294-6%2Fh4-5H%2C3H2%2C1-2H3,28.5373134613037,0.0240764394402504,0.643676042556763,32.8861045837402,0.260570973157883,1.3275260925293,267.23828125,1.0,16.2699298858643,89.6471328735352
InChI%3D1S%2FC7H6N2O3%2Fc8-7%2810%295-1-3-6%284-2-5%299%2811%2912%2Fh1-4H%2C%28H2%2C8%2C10%29,71.7524337768555,0.0434511937201023,0.28859880566597,12.3942012786865,0.23945440351963,2.74863910675049,281.514495849609,2.0,20.9267578125,201.054748535156
InChI%3D1S%2FC8H11N%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6H%2C2%2C9H2%2C1H3,32.0664749145508,0.0413573570549488,0.469004660844803,10.0837287902832,0.192444369196892,4.40626764297485,326.541656494141,1.0,22.5147228240967,92.1339492797852
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3%2B,25.0228500366211,0.051044087857008,0.580548107624054,19.3770885467529,0.307953417301178,13.6455593109131,293.372375488281,1.0,19.3635158538818,67.4361190795898
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%2C1-2H3,129.373748779297,0.031895786523819,0.268412441015244,2.01039361953735,0.182991549372673,4.90593862533569,549.183837890625,2.0,46.1426887512207,217.282943725586
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,33.4780349731445,0.0599197149276733,0.595431268215179,20.5012626647949,0.35981348156929,13.7227153778076,229.610961914062,0.0,15.3627576828003,110.788276672363
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,63.3317985534668,0.0338126122951508,0.336263597011566,11.3959226608276,0.184024453163147,3.40742516517639,531.372253417969,1.0,44.5386161804199,108.486053466797
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%2C9H2,86.3472213745117,0.0407959446310997,0.237717106938362,0.245047137141228,0.280326962471008,4.95055723190308,468.658386230469,4.0,38.1946868896484,177.177322387695
InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,34.6768646240234,0.0259756408631802,0.250435680150986,5.7887601852417,0.140902906656265,4.08023262023926,338.964141845703,0.0,17.2279300689697,102.302459716797
InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,19.8475074768066,0.0430123209953308,0.51909738779068,13.2606239318848,0.177729547023773,4.02217197418213,265.288391113281,2.0,14.9431371688843,65.2374725341797
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%2C1-4H3,39.7816314697266,0.0467891730368137,0.209955886006355,2.46347379684448,0.0740679726004601,0.335424661636353,554.107177734375,2.0,44.2842407226562,66.0532379150391
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,73.7755432128906,0.0447613559663296,0.4180548787117,19.7158851623535,0.210457667708397,9.54403591156006,339.276336669922,1.0,19.1599655151367,190.912063598633
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,29.6940269470215,0.0321821495890617,0.139904662966728,4.71219968795776,0.140554934740067,2.75489544868469,329.796234130859,0.0,20.7479305267334,90.0374908447266
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,25.0228500366211,0.051044087857008,0.580548107624054,19.3770885467529,0.307953417301178,13.6455593109131,293.372375488281,1.0,19.3635158538818,67.4361190795898
InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,,,,,,,,1.0,24.6883087158203,
InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,42.338752746582,0.0512319803237915,0.517098367214203,15.7719478607178,0.277611494064331,6.06763887405396,288.925415039062,2.0,13.1831369400024,107.177619934082
InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,21.6233043670654,0.0241189952939749,0.1672582924366,0.689066231250763,0.136309921741486,0.955899119377136,356.626007080078,0.0,23.4151020050049,60.632999420166
InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,89.078369140625,0.052328921854496,0.366105407476425,17.2763233184814,0.222823843359947,7.64044570922852,240.222503662109,0.0,19.1911716461182,234.275360107422
InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,35.9062805175781,0.0326913818717003,0.453236699104309,3.99132776260376,0.200786650180817,2.8649685382843,376.524505615234,1.0,25.6083087921143,93.1830062866211
InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,57.512035369873,0.0349762625992298,0.204458981752396,1.7759416103363,0.169215217232704,2.79915642738342,490.824493408203,4.0,45.1846199035645,99.0786437988281
InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,35.9460601806641,0.0617704652249813,0.5,31.2637557983398,0.268515735864639,5.86045360565186,162.289794921875,2.0,8.81358623504639,125.08447265625
InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,19.2416839599609,0.0331518985331059,0.507873058319092,23.1852283477783,0.236114040017128,6.13343667984009,312.230865478516,1.0,27.7371025085449,53.7653732299805
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,86.2413787841797,0.0230354517698288,0.252347499132156,18.0963649749756,0.248479709029198,1.4534695148468,364.336364746094,0.0,18.1111717224121,236.708114624023
InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,79.8698272705078,0.0362776294350624,0.397027879953384,7.84629583358765,0.169525042176247,1.11424887180328,354.898895263672,1.0,19.877965927124,213.178649902344
InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,29.1032829284668,0.0594929344952106,0.601848840713501,22.744743347168,0.557863891124725,26.6320762634277,213.54475402832,0.0,8.75596523284912,97.310791015625
InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,72.0502777099609,0.0554972514510155,0.4108926653862,11.1985807418823,0.248917564749718,5.3689022064209,295.251495361328,1.0,19.4379653930664,184.631149291992
InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,27.6531372070312,0.0319668352603912,0.404318630695343,9.19310474395752,0.144845172762871,3.31642150878906,478.581024169922,1.0,34.0362396240234,55.1608352661133
InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,48.5002708435059,0.0366924144327641,0.46796640753746,13.4737501144409,0.260540932416916,5.28531169891357,366.775604248047,1.0,24.2171020507812,116.628211975098
InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,19.45676612854,0.0330600030720234,0.338333487510681,7.68281745910645,0.121206320822239,2.79126667976379,502.463592529297,1.0,43.3169975280762,37.0484085083008
InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,99.6921691894531,0.0347630456089973,0.336067259311676,4.57484912872314,0.137271896004677,0.90225636959076,449.811218261719,0.0,30.6271362304688,215.120803833008
InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,43.6179656982422,0.0306193716824055,0.565056145191193,15.882960319519,0.317084610462189,3.44414949417114,299.246368408203,1.0,18.0299301147461,128.964462280273
InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,32.0857315063477,0.0327785462141037,0.662882149219513,34.6932411193848,0.237474218010902,4.1712121963501,305.246215820312,1.0,15.4747228622437,89.7294158935547
InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,60.7858734130859,0.0235169623047113,0.248176291584969,16.6716346740723,0.183937773108482,0.832981705665588,310.935607910156,0.0,19.3271713256836,195.493453979492
InChI%3D1S%2FCHI3%2Fc2-1%283%294%2Fh1H,89.4465942382812,0.0113572971895337,0.333333343267441,26.6050891876221,0.640204966068268,9.50305080413818,323.276489257812,0.0,18.4767932891846,276.687591552734
InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,56.3058052062988,0.0497993677854538,0.385570347309113,15.4387311935425,0.247555032372475,0.0467116311192513,191.702117919922,2.0,11.7823791503906,198.58659362793
InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,17.6855354309082,0.0354739800095558,0.490729004144669,5.67401456832886,0.161214843392372,3.24185991287231,308.036071777344,2.0,21.1303081512451,53.1098175048828
InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,14.0131425857544,0.0280525255948305,0.487777382135391,7.65720081329346,0.178148671984673,2.77841448783875,333.736755371094,1.0,27.8490676879883,40.1022987365723
InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,45.4569854736328,0.0521653667092323,0.326055943965912,11.2264156341553,0.198689684271812,3.41524338722229,236.977630615234,1.0,21.8203449249268,130.41911315918
InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,55.0062561035156,0.0407510288059711,0.398723244667053,14.3302431106567,0.248984649777412,3.25525784492493,288.157135009766,2.0,23.4963436126709,156.58837890625
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,25.1154079437256,0.0275213308632374,0.134284555912018,1.68922734260559,0.142807096242905,2.18615651130676,340.706634521484,0.0,23.841516494751,73.7156372070312
InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,27.7352123260498,0.0349145494401455,0.385390371084213,0.713406205177307,0.352478742599487,2.91535019874573,331.675109863281,2.0,21.92551612854,73.7582092285156
InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,43.9686698913574,0.0266097094863653,0.377485722303391,4.63340711593628,0.308752775192261,2.26239705085754,378.423919677734,2.0,26.3526878356934,98.1929168701172
InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,94.7326354980469,0.0265827998518944,0.203294321894646,9.14176559448242,0.203030183911324,1.48132598400116,395.683166503906,0.0,18.6351718902588,239.415374755859
InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,69.0511245727539,0.0213095713406801,0.464115828275681,34.4360733032227,0.147976875305176,3.67947173118591,389.617736816406,0.0,15.3807582855225,177.227874755859
InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,36.5166091918945,0.0358362533152103,0.470096230506897,19.8675060272217,0.255195647478104,1.5409072637558,262.305603027344,2.0,18.8895511627197,110.15975189209
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,19.0161647796631,0.0402603559195995,0.838823616504669,23.5781898498535,0.210752800107002,6.21948623657227,247.771881103516,1.0,11.8427581787109,68.9289855957031
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%2C1-2H3,116.173728942871,0.0317002199590206,0.19098873436451,1.92545640468597,0.179609343409538,0.745598316192627,581.342956542969,4.0,46.0374450683594,171.690811157227
InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,75.7834854125977,0.0515567176043987,0.311341047286987,4.82345151901245,0.289427250623703,1.69299006462097,333.860107421875,3.0,23.2115516662598,166.051177978516
InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,99.937515258789,0.024308105930686,0.167289659380913,1.96762263774872,0.197788462042809,0.335889756679535,393.03515625,7.0,31.7538948059082,190.350875854492
InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,69.4797668457031,0.032912615686655,0.278384417295456,5.39500617980957,0.385559141635895,0.0,269.852081298828,1.0,18.9819641113281,206.773574829102
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,83.5192260742188,0.0535485669970512,0.352715224027634,8.5884141921997,0.224617183208466,6.50937986373901,287.569915771484,2.0,21.9159641265869,223.20573425293
InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,7.61707735061646,0.0409487634897232,0.741925239562988,16.3449230194092,0.265783756971359,4.78606081008911,220.292633056641,1.0,12.3811368942261,31.4335651397705
InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,51.3816680908203,0.039769995957613,0.560090601444244,19.5715637207031,0.338468432426453,7.2180609703064,297.286468505859,0.0,19.9695510864258,145.328369140625
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,58.3013229370117,0.0459671840071678,0.360040187835693,11.9556226730347,0.219104617834091,1.7691707611084,269.527648925781,1.0,19.1667575836182,175.365478515625
InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,12.7765703201294,0.071058876812458,0.545916140079498,15.0340185165405,0.290357887744904,7.9135193824768,189.907440185547,2.0,10.0895509719849,48.1557655334473
InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,45.7580718994141,0.0385176725685596,0.453823357820511,9.51233959197998,0.24506214261055,4.7653021812439,373.714141845703,1.0,30.8306884765625,110.494758605957
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%2C1-2H3,65.3693695068359,0.0308236852288246,0.216476455330849,0.99256557226181,0.198368266224861,1.07924568653107,412.127471923828,4.0,37.6638603210449,123.037406921387
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,61.2764015197754,0.0273438170552254,0.186916083097458,0.888967394828796,0.299379050731659,0.725660681724548,536.801330566406,4.0,45.9614105224609,102.614547729492
InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,44.293342590332,0.0326347015798092,0.467953950166702,2.86526155471802,0.102309085428715,0.579146921634674,427.815826416016,0.0,27.7371025085449,102.072792053223
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%29,115.136528015137,0.0357423238456249,0.294774770736694,10.342456817627,0.19381158053875,4.28322172164917,397.417633056641,3.0,29.869930267334,242.417892456055
InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,21.7754154205322,0.030631897971034,0.522183895111084,10.9656438827515,0.167834520339966,3.66828918457031,331.778198242188,1.0,22.5147228240967,61.7255859375
InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,38.7040367126465,0.0214879363775253,0.421117931604385,27.6873455047607,0.121619291603565,2.97834777832031,288.663757324219,0.0,16.7343444824219,134.080001831055
InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,17.3858661651611,0.0230157356709242,0.662963390350342,5.41868734359741,0.115164667367935,0.0,347.827758789062,1.0,25.550687789917,48.836540222168
InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,39.0750770568848,0.0586295090615749,0.471571564674377,18.6944980621338,0.16896003484726,6.86249446868896,302.429046630859,2.0,14.1479301452637,102.454109191895
InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,100.516418457031,0.0410046577453613,0.38908514380455,10.925573348999,0.236822351813316,9.02155017852783,341.582305908203,0.0,19.4371719360352,246.510818481445
InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,42.3197555541992,0.052942905575037,0.314166814088821,8.45502281188965,0.191778019070625,3.22007465362549,239.703353881836,1.0,21.8203449249268,123.376609802246
InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,39.2824440002441,0.0240048803389072,0.330121904611588,19.484676361084,0.144771233201027,1.60715961456299,390.973754882812,1.0,37.5562400817871,87.2950134277344
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,55.4785003662109,0.0316893942654133,0.254671931266785,11.4956359863281,0.254047274589539,1.67778337001801,330.674713134766,0.0,16.5979652404785,167.773635864258
InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,33.5235366821289,0.0429968163371086,0.527730345726013,11.2418117523193,0.296375304460526,5.88111686706543,305.359771728516,1.0,21.1235160827637,96.7475051879883
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,,,,,,,,4.0,60.9994812011719,
InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,43.4535140991211,0.0424435660243034,0.398590117692947,10.8120317459106,0.126062422990799,3.52220273017883,336.531341552734,1.0,26.4611377716064,119.490379333496
InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,19.4695491790771,0.0340378507971764,0.502277791500092,19.6602993011475,0.179938569664955,4.14381456375122,348.117980957031,1.0,24.7554817199707,50.2751045227051
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,70.8231887817383,0.0292602945119143,0.476484477519989,36.1017227172852,0.231378927826881,11.6038112640381,378.625305175781,0.0,12.3071718215942,187.053497314453
InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,47.0814208984375,0.0379230566322803,0.332659155130386,11.2737684249878,0.201584324240685,1.46270227432251,272.369079589844,1.0,24.9139308929443,128.287857055664
InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,69.2279815673828,0.0423486791551113,0.311620384454727,9.39819526672363,0.190625265240669,2.52177858352661,266.574157714844,1.0,24.2035503387451,185.704040527344
InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,77.2923278808594,0.0503315255045891,0.269535571336746,5.18134498596191,0.225494459271431,0.255293875932693,314.104888916016,1.0,31.953929901123,178.694564819336
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,36.6291580200195,0.0371119193732738,0.604933142662048,13.920069694519,0.138233885169029,0.986830174922943,309.133148193359,0.0,20.216344833374,110.28092956543
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,33.21826171875,0.0421718917787075,0.507396936416626,10.8195085525513,0.208197668194771,4.76235485076904,315.814971923828,1.0,19.4211368560791,98.5299987792969
InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,60.9608688354492,0.0527470149099827,0.262844502925873,9.22963809967041,0.215590640902519,1.86450958251953,245.628494262695,2.0,22.6223430633545,153.065368652344
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%29,57.4973983764648,0.0413592047989368,0.262967467308044,6.04363536834717,0.228908434510231,1.2094087600708,418.236236572266,2.0,35.159481048584,115.102043151855
InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,41.382942199707,0.0411188639700413,0.384555906057358,8.0075569152832,0.202815592288971,0.612314581871033,272.587951660156,2.0,21.9831371307373,122.174240112305
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,58.354133605957,0.0425904616713524,0.284440249204636,1.59580540657043,0.267242729663849,1.66407573223114,362.532867431641,3.0,25.8787231445312,136.161926269531
InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,96.4364166259766,0.0377140156924725,0.389370679855347,18.3741989135742,0.198769107460976,8.63265895843506,355.736145019531,1.0,20.6731719970703,239.34049987793
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,,,,,,,,2.0,40.8579635620117,
InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,22.7351722717285,0.0317544117569923,0.679154396057129,14.1219396591187,0.245661273598671,5.55952453613281,311.712585449219,1.0,15.4747228622437,68.3752288818359
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,65.3834838867188,0.0423407293856144,0.39520263671875,19.2459163665771,0.202089697122574,6.65415477752686,304.141632080078,1.0,19.1599655151367,185.306060791016
InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,68.1888732910156,0.0265775099396706,0.273102194070816,19.9782543182373,0.208355635404587,6.04140853881836,366.407592773438,0.0,20.680757522583,186.101135253906
InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,104.869972229004,0.0230548549443483,0.38729339838028,17.2283554077148,0.212869361042976,0.241000354290009,369.416015625,1.0,24.7559642791748,253.370315551758
InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,26.825532913208,0.0239615309983492,0.436604499816895,19.2726993560791,0.188902601599693,0.421791970729828,390.697723388672,1.0,31.7378597259521,61.6905860900879
InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,55.7161102294922,0.0690983608365059,0.304292470216751,7.8253116607666,0.185684844851494,3.55729341506958,214.93830871582,2.0,19.6915512084961,157.442352294922
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,32.2531929016113,0.0610461756587029,0.662332355976105,24.9173278808594,0.364921301603317,9.12227153778076,197.137496948242,1.0,8.74917221069336,124.167266845703
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,60.4167976379395,0.0387006029486656,0.307228475809097,10.2631845474243,0.252720803022385,1.85976850986481,336.473846435547,2.0,24.9139308929443,145.241012573242
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%2Fs1,48.8462982177734,0.0383136160671711,0.293146342039108,5.77714443206787,0.160423412919044,5.34818410873413,538.055725097656,1.0,58.6729621887207,82.6361236572266
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,,,,,,,,0.0,31.6251010894775,
InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,13.0162563323975,0.0548261478543282,0.349363148212433,6.57505083084106,0.129669025540352,1.90471351146698,315.181945800781,3.0,23.8618946075439,36.9628028869629
InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,124.904182434082,0.00280094076879323,0.183313235640526,9.89004611968994,0.289203733205795,0.600274443626404,356.069427490234,0.0,20.1200008392334,350.786041259766
InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,64.4463195800781,0.0359554179012775,0.3036068379879,1.91084957122803,0.285148501396179,0.699467778205872,399.319305419922,2.0,28.9655151367188,144.480041503906
InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,28.6373844146729,0.053351067006588,0.697343468666077,25.0826110839844,0.371335417032242,12.03453540802,205.583267211914,1.0,9.83596515655518,104.530921936035
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,23.6588001251221,0.0399861261248589,0.16666667163372,2.26430296897888,0.16666667163372,5.40515375137329,259.056243896484,0.0,14.5607576370239,91.3268814086914
InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,117.439880371094,0.03779636323452,0.518916308879852,12.827431678772,0.316302448511124,12.4271297454834,349.909973144531,0.0,22.512378692627,283.727142333984
InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,94.6649932861328,0.0418331325054169,0.33417209982872,13.1522750854492,0.224007546901703,5.1003885269165,434.345550537109,1.0,30.3499298095703,199.840255737305
InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,63.2571182250977,0.0233122315257788,0.375631362199783,4.85668992996216,0.310881644487381,1.51540529727936,432.605651855469,2.0,26.3526878356934,127.037422180176
InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,16.5948791503906,0.0212308038026094,0.32842031121254,5.92094326019287,0.0535108782351017,1.14707338809967,359.635192871094,0.0,28.9822731018066,46.1436462402344
InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,72.3674468994141,0.0448146685957909,0.199860855937004,2.55562281608582,0.186783105134964,0.769504010677338,305.581024169922,5.0,29.2427234649658,161.861404418945
InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,29.2802925109863,0.0323540382087231,0.406344592571259,14.1181240081787,0.317272663116455,1.18735778331757,228.835678100586,2.0,20.1655158996582,88.8733444213867
InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,25.4440002441406,0.0295026339590549,0.643463611602783,11.6181221008301,0.347709894180298,6.26133298873901,306.307159423828,1.0,20.6971015930176,74.3172378540039
InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,15.9323682785034,0.0489942207932472,0.607556700706482,19.655668258667,0.322004318237305,14.4035053253174,302.482757568359,1.0,20.6971015930176,41.9752769470215
InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,15.706995010376,0.0337019748985767,0.507239401340485,4.75260305404663,0.414494305849075,3.18060994148254,224.432434082031,2.0,13.978343963623,55.8619918823242
InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,34.7847900390625,0.0188737437129021,0.718521237373352,34.1317329406738,0.317218124866486,0.468875855207443,286.712951660156,1.0,16.2699298858643,104.078872680664
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,,,,,,,,6.0,36.5766868591309,
InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,77.112548828125,0.0364925637841225,0.320595443248749,3.49686431884766,0.298031270503998,2.24944353103638,359.854797363281,2.0,23.0555515289307,187.451263427734
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,12.0804452896118,0.0397859290242195,0.525565028190613,8.51650524139404,0.278763711452484,7.48652458190918,329.424987792969,1.0,26.8842735290527,32.4319763183594
InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,31.1413516998291,0.0240117143839598,0.377928704023361,16.6610946655273,0.163515761494637,0.550231456756592,469.300933837891,1.0,37.9250335693359,60.6587219238281
InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,35.1823463439941,0.0378063805401325,0.444610953330994,15.7388849258423,0.268674403429031,5.93174076080322,330.212127685547,0.0,30.8306884765625,90.7488555908203
InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,69.4569931030273,0.0319301560521126,0.278834581375122,19.444522857666,0.122726194560528,0.439991354942322,391.355407714844,0.0,24.0211372375488,177.478057861328
InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,116.036407470703,0.0376535765826702,0.477038651704788,10.5695343017578,0.29011145234108,3.65176200866699,312.629943847656,1.0,26.9223785400391,283.552276611328
InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,68.4143981933594,0.0364998318254948,0.274702072143555,5.7039041519165,0.380970895290375,0.0,285.712646484375,1.0,18.9819641113281,201.383026123047
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%2C1-2H3,106.236106872559,0.0220052599906921,0.328552484512329,4.36026954650879,0.200098872184753,1.58914828300476,455.535003662109,0.0,31.8115158081055,222.834930419922
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,,,,,,,,2.0,30.6483097076416,
InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,9.2614107131958,0.0686368569731712,0.5,7.56927490234375,0.179841175675392,4.78210306167603,208.18896484375,2.0,11.0543441772461,37.6696586608887
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%2C1-2H3,224.564651489258,0.0304710827767849,0.235388368368149,7.1795482635498,0.143682554364204,1.97705948352814,520.901794433594,0.0,44.7255172729492,364.325500488281
InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,33.7969703674316,0.0209254771471024,0.486536622047424,23.4125423431396,0.162756025791168,0.030710743740201,278.219696044922,0.0,17.6575508117676,121.475830078125
InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,64.9751281738281,0.0262156017124653,0.421857237815857,22.8987598419189,0.254720419645309,2.83575749397278,296.308807373047,1.0,21.3607578277588,185.330993652344
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,92.8363647460938,0.0461459383368492,0.384534329175949,31.9054126739502,0.531400680541992,29.078592300415,387.357543945312,0.0,10.7267932891846,239.665817260742
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%29,63.9511375427246,0.0428288653492928,0.249498307704926,7.90123653411865,0.217183887958527,0.901578545570374,400.904815673828,3.0,33.8326873779297,128.393264770508
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%2C1-2H3,158.156021118164,0.0361914448440075,0.203916251659393,0.383282005786896,0.197927236557007,1.25753450393677,597.795532226562,3.0,39.7507247924805,251.577392578125
InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,39.6302642822266,0.039960939437151,0.359585016965866,7.47700071334839,0.192894145846367,0.727951288223267,300.666839599609,2.0,25.0767230987549,109.938613891602
InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,20.5032749176025,0.0497242324054241,0.731956720352173,34.3113594055176,0.388215303421021,16.9529438018799,259.865051269531,1.0,14.5099296569824,58.5122108459473
InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,64.6903228759766,0.021056579425931,0.287921130657196,11.1920623779297,0.0693169757723808,0.0736048072576523,480.528778076172,0.0,31.8822746276855,134.623199462891
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,18.7512359619141,0.0442636981606483,0.643164932727814,17.5788917541504,0.203332528471947,5.73062038421631,222.030624389648,1.0,13.2339649200439,75.1967010498047
InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,10.0696420669556,0.0374742075800896,0.59903472661972,13.5145606994629,0.214601278305054,4.99903297424316,279.971435546875,1.0,18.5683097839355,33.284553527832
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,51.70458984375,0.018677981570363,0.336679548025131,22.1470375061035,0.192337721586227,0.0,281.14892578125,0.0,15.1539649963379,183.904647827148
InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,40.3020172119141,0.0392426438629627,0.49431374669075,25.0016288757324,0.298709332942963,6.40982055664062,303.633117675781,0.0,24.6435165405273,107.280380249023
InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,116.982833862305,0.0368741899728775,0.259337365627289,8.65596294403076,0.158669963479042,2.18328499794006,339.327331542969,1.0,26.240758895874,260.786590576172
InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,92.7538223266602,0.04470569267869,0.396290302276611,11.1504669189453,0.242146223783493,3.36940860748291,274.871063232422,1.0,20.5823783874512,244.651397705078
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%29,86.8162002563477,0.0287960413843393,0.359549582004547,12.4308309555054,0.226403653621674,3.74135875701904,341.560668945312,2.0,28.1031360626221,213.059616088867
InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,18.4588394165039,0.041199266910553,0.561690390110016,17.7079086303711,0.297695219516754,8.70620059967041,338.389739990234,1.0,23.7906875610352,46.2440719604492
InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,52.6393585205078,0.0330740921199322,0.342278242111206,14.2803745269775,0.224318832159042,1.43912303447723,286.241607666016,2.0,26.2983436584473,145.666564941406
InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,61.4950866699219,0.0226983167231083,0.321488827466965,22.7422122955322,0.183834508061409,0.965484976768494,307.543090820312,0.0,17.5871715545654,199.955993652344
InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,33.8533325195312,0.0313174054026604,0.379638344049454,19.8579406738281,0.136003583669662,3.15309453010559,471.961151123047,1.0,37.129825592041,64.5724945068359
InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,67.3694610595703,0.0443194806575775,0.395281612873077,16.4354705810547,0.205633968114853,7.58568668365479,270.873870849609,1.0,18.5261726379395,191.404571533203
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,,,,,,,,5.0,58.901481628418,
InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,62.2904434204102,0.0401671379804611,0.38914880156517,5.24203014373779,0.103620365262032,0.293284863233566,399.3193359375,0.0,28.5899295806885,150.901107788086
InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,44.7068824768066,0.0390993431210518,0.330033451318741,3.43062686920166,0.11857133358717,2.73320841789246,457.598083496094,1.0,35.6910667419434,91.3330078125
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,104.887397766113,0.0307382997125387,0.409644156694412,11.3045482635498,0.250082403421402,7.44099092483521,307.777160644531,0.0,21.4155864715576,287.262542724609
InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,55.0200729370117,0.0291115045547485,0.253748625516891,3.07125115394592,0.218229219317436,0.899054944515228,299.227752685547,4.0,23.5295162200928,135.046157836914
InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,44.6221580505371,0.0421034768223763,0.361336678266525,10.7123670578003,0.230767548084259,5.49303483963013,221.652618408203,2.0,22.4163436889648,128.814346313477
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%29,66.7371139526367,0.0347689352929592,0.212690114974976,2.78629970550537,0.227494657039642,1.49526965618134,312.986083984375,5.0,35.9682731628418,150.368194580078
InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,25.3563003540039,0.0321513563394547,0.333715349435806,13.6475067138672,0.222106233239174,2.26312112808228,377.934509277344,2.0,30.4110660552979,59.9630889892578
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,65.9949340820312,0.0306878555566072,0.333333343267441,22.7199974060059,0.712559044361115,14.745135307312,264.560455322266,0.0,8.96679306030273,231.355255126953
InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,55.4733390808105,0.0506635122001171,0.315648287534714,8.6477108001709,0.191249772906303,6.9089560508728,331.061614990234,2.0,32.0658950805664,122.778114318848
InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,43.1252555847168,0.0339127220213413,0.465333878993988,30.6585636138916,0.277167707681656,4.06191253662109,262.253082275391,1.0,19.8475513458252,131.424072265625
InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,36.6144027709961,0.0198096074163914,0.230910569429398,6.71648645401001,0.106442138552666,2.22520875930786,375.793884277344,0.0,25.6951026916504,97.432144165039
InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,55.9911918640137,0.0591647326946259,0.379434138536453,14.9120779037476,0.241596788167953,4.24896955490112,260.602600097656,2.0,18.8895511627197,158.412490844727
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,,,,,,,,6.0,35.6118965148926,
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%2C1-2H3,117.200561523438,0.0389752425253391,0.190817102789879,1.26618134975433,0.179461821913719,1.08361577987671,553.610046386719,4.0,46.0374450683594,176.154922485352
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,15.0968236923218,0.0442416183650494,0.471505552530289,4.8187837600708,0.193905726075172,4.43972778320312,285.568389892578,2.0,15.9079303741455,48.799243927002
InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,27.9216289520264,0.0332465097308159,0.546760857105255,9.93582057952881,0.175126060843468,5.09837770462036,310.315521240234,1.0,19.4211368560791,85.0005340576172
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,69.7170562744141,0.00874211173504591,0.25,16.0765762329102,0.5,2.35864877700806,258.532135009766,0.0,12.2399997711182,258.532135009766
InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,39.3795623779297,0.0305837709456682,0.108760438859463,0.738799750804901,0.103349797427654,2.10340452194214,424.325988769531,0.0,30.0286884307861,92.8049697875977
InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,37.6603698730469,0.0425911173224449,0.57377564907074,24.6414413452148,0.347007542848587,7.30804443359375,260.912536621094,0.0,18.4563446044922,115.906997680664
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%2C14H2,107.389022827148,0.059139434248209,0.233461573719978,8.74971675872803,0.195346176624298,3.60616040229797,369.442535400391,2.0,33.7207221984863,208.318069458008
InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,43.0353813171387,0.023493941873312,0.291741669178009,11.5165481567383,0.0682657137513161,0.687130689620972,431.732574462891,0.0,31.8822746276855,99.6806411743164
InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,38.2185134887695,0.0427451245486736,0.361556887626648,13.1798143386841,0.265050649642944,0.241729080677032,244.090911865234,3.0,19.6339302062988,110.268020629883
InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,94.7537841796875,0.0405863896012306,0.398048311471939,10.5084390640259,0.242370620369911,3.01329493522644,295.845794677734,1.0,22.6911716461182,248.336166381836
InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,55.1248168945312,0.0437028296291828,0.532572686672211,11.2465467453003,0.218528717756271,6.53597736358643,336.647674560547,1.0,18.7107582092285,154.0810546875
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,63.5803642272949,0.0117880180478096,0.25,13.8313856124878,0.354643374681473,0.0,272.488403320312,0.0,13.5735864639282,233.332366943359
InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,36.4612007141113,0.0313186161220074,0.475317060947418,3.27582287788391,0.107782803475857,1.35671019554138,379.294586181641,1.0,25.6083087921143,94.4134674072266
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,54.5711631774902,0.0426542013883591,0.326332598924637,11.1151247024536,0.305621832609177,2.82574987411499,292.575042724609,2.0,22.1719303131104,143.15544128418
InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,85.1322860717773,0.0509436875581741,0.298063278198242,13.9635887145996,0.417248457670212,5.10441923141479,332.659912109375,1.0,19.8869647979736,217.317687988281
InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,57.2023277282715,0.0490653477609158,0.534971296787262,15.3115520477295,0.325246334075928,12.1741352081299,262.550231933594,0.0,16.8759651184082,174.077850341797
InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,66.2888641357422,0.0299533382058144,0.154963120818138,7.37342548370361,0.0855061486363411,1.98993289470673,506.085083007812,0.0,29.60227394104,130.983627319336
InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,33.042781829834,0.0298436339944601,0.35540983080864,4.66608905792236,0.3285813331604,1.47768187522888,316.002838134766,2.0,26.7791023254395,87.5139389038086
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%2C1-3H3,95.839210510254,0.0352512784302235,0.265791296958923,3.61818957328796,0.128366842865944,2.05077791213989,491.839813232422,1.0,43.5262756347656,173.419998168945
InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,23.205322265625,0.0297798942774534,0.432473361492157,3.02982211112976,0.353728055953979,2.65870046615601,289.075775146484,2.0,20.1655158996582,65.6405258178711
InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,57.5984573364258,0.0615954324603081,0.392114788293839,11.2898206710815,0.238836407661438,5.50017595291138,210.12028503418,0.0,17.6779651641846,172.759689331055
InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,44.0701484680176,0.0482330359518528,0.494645655155182,8.95963764190674,0.179773390293121,6.23188924789429,339.009582519531,1.0,19.4211368560791,123.403327941895
InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,20.8575115203857,0.0270174331963062,0.58131068944931,11.9693145751953,0.311669677495956,3.46117544174194,314.143646240234,1.0,23.7906875610352,60.3098640441895
InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,27.7891502380371,0.0531089715659618,0.466913968324661,23.9555511474609,0.168452322483063,3.43211603164673,293.909423828125,2.0,14.1479301452637,76.3610534667969
InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,51.4672470092773,0.0263621006160975,0.258083432912827,8.92280673980713,0.200389608740807,0.857069671154022,319.719207763672,4.0,28.7855167388916,129.893646240234
InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,81.245491027832,0.0384701415896416,0.454972088336945,21.3791961669922,0.232139989733696,10.3447933197021,321.521850585938,1.0,20.1491718292236,220.46907043457
InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,33.5867614746094,0.0592471621930599,0.472192406654358,14.8863859176636,0.250268638134003,11.4936809539795,273.217010498047,2.0,23.316722869873,88.9508209228516
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,59.5121383666992,0.0443972088396549,0.5,40.5810012817383,0.500762104988098,26.362642288208,324.193969726562,0.0,7.45358610153198,183.569549560547
InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,36.3682479858398,0.0232235174626112,0.355240732431412,13.2494096755981,0.0853804126381874,2.01156091690063,390.587005615234,0.0,25.6951026916504,93.1117630004883
InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,29.2745113372803,0.0407577492296696,0.487601637840271,19.2603549957275,0.259353280067444,7.06277132034302,308.795349121094,2.0,22.4638957977295,77.5905227661133
InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,63.4699668884277,0.028605617582798,0.365022003650665,17.1284503936768,0.224032253026962,1.55001270771027,281.102111816406,0.0,16.4881725311279,193.490325927734
InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,30.6632843017578,0.0192407369613647,0.644374489784241,25.1409454345703,0.290758311748505,0.438909947872162,293.686492919922,1.0,19.3635158538818,92.1642684936523
InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,41.3253211975098,0.0409817174077034,0.246498793363571,2.35872197151184,0.115472048521042,0.174309119582176,391.571411132812,1.0,31.9031028747559,90.7352447509766
InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,44.3268928527832,0.023477939888835,0.35413259267807,16.1768112182617,0.153220057487488,0.43367075920105,533.282104492188,1.0,41.0186195373535,76.5626754760742
InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,4.7350025177002,0.0233612153679132,0.187427252531052,1.26728188991547,0.0759071484208107,1.17545509338379,314.985321044922,0.0,19.8951015472412,15.0324554443359
InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,95.7854690551758,0.0176502279937267,0.208334013819695,11.7775201797485,0.28050097823143,0.0,361.018646240234,0.0,23.7071723937988,265.320007324219
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,83.1749801635742,0.0374115481972694,0.217999920248985,7.17069053649902,0.204176470637321,1.5410578250885,388.616424560547,4.0,29.5943088531494,163.383804321289
InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,107.890419006348,0.0402574241161346,0.311814188957214,12.6452827453613,0.210690677165985,4.63153028488159,426.930633544922,2.0,31.406343460083,218.14518737793
InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,20.4790649414062,0.0218785889446735,0.493609577417374,20.2708282470703,0.230346888303757,0.0,299.901672363281,1.0,29.0706882476807,60.0615081787109
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,28.2429008483887,0.0530203767120838,0.526972889900208,11.5163097381592,0.216230019927025,6.46722555160522,274.155914306641,1.0,16.3275508880615,95.4121017456055