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

SMILES,VC-3,khs.aasC,Wnu1.unity,BCUTw-1l,Wlambda1.unity,SCH-7,VCH-6,Wnu2.unity,MDEC-23,VCH-7,MLogP,khs.sssN,MDEN-23,TopoPSA,VP-3,BCUTp-1h,VP-4,RNCG,WPSA-1,bpol,VPC-5,SC-3,VPC-6,LogP,FractionRotatableBonds,RNCS,BCUTw-1h,RPCG,THSA,khs.dO
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.231455028057098,0.0,2.37700032812427e-06,11.9985990524292,9.00624763744418e-06,0.0,0.0,0.345880210399628,1.0,0.0,1.78999996185303,0.0,0.0,0.0,0.375792592763901,7.92974948883057,0.0,0.377663969993591,64.5807723999023,5.88603496551514,0.0,0.40824830532074,0.0,1.9249,0.25,26.2731113433838,34.9693794250488,0.187073335051537,356.175018310547,0.0
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.566946685314178,0.0,0.199634626507759,11.9988794326782,0.703355729579926,0.0,0.0,0.287285625934601,2.0,0.0,1.46000003814697,0.0,0.0,0.0,3.37808275222778,10.7745018005371,0.642857134342194,0.3819200694561,34.1016807556152,8.46603488922119,1.26254642009735,0.288675129413605,0.0,2.3836,0.4,23.1904544830322,78.91943359375,0.173232227563858,312.607696533203,0.0
InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,0.544305682182312,3.0,0.0121193956583738,11.9884147644043,0.151375785470009,0.715386986732483,0.107306219637394,0.23744210600853,6.98857831954956,0.158119574189186,2.11999988555908,1.0,0.877205312252045,64.9000015258789,2.75342798233032,10.1326465606689,1.88050019741058,0.210286468267441,147.160202026367,17.3052768707275,1.42181015014648,1.29174244403839,1.67777323722839,1.2375,0.0,7.07911062240601,14.0147838592529,0.143205851316452,372.134857177734,0.0
InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.235702261328697,3.0,0.0471207723021507,11.9962329864502,0.535804748535156,0.144337564706802,0.0240562614053488,0.30378982424736,7.67819404602051,0.0366521999239922,2.45000004768372,0.0,0.0,18.4599990844727,1.82799136638641,8.94060325622559,1.1742707490921,0.331758260726929,155.853469848633,19.1368980407715,0.624802708625793,0.537457466125488,0.60365754365921,2.4323,0.307692307692308,4.47839879989624,15.9982604980469,0.101118057966232,423.417907714844,0.0
InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,0.327116638422012,0.0,0.0720343962311745,11.9986352920532,0.270793050527573,0.0,0.0,0.422153502702713,0.0,0.0,1.46000003814697,1.0,0.0,20.3099994659424,0.689666748046875,7.16250705718994,0.0,0.448252946138382,40.9748916625977,9.9172420501709,0.0,0.666666686534882,0.0,0.9068,0.2,18.8422241210938,34.9693794250488,0.578370928764343,233.045532226562,1.0
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.133333340287209,1.0,0.0987379997968674,11.9885530471802,0.67162162065506,0.0589255653321743,0.0248451996594667,0.227078020572662,3.94154000282288,0.0124225998297334,1.67999994754791,0.0,0.0,71.5,1.04202055931091,8.41463088989258,0.569565117359161,0.312163054943085,78.0346832275391,8.31244945526123,0.231603920459747,0.402368932962418,0.176676407456398,0.2599,0.1,9.29899215698242,15.9949178695679,0.199549213051796,249.530715942383,0.0
InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.428152352571487,4.0,0.0958389565348625,11.8500003814697,1.23016929626465,0.284517794847488,0.0555555559694767,0.143214747309685,14.3116302490234,0.0713587254285812,2.67000007629395,0.0,0.0,52.0400009155273,2.36768674850464,9.25030708312988,1.50667929649353,0.275504916906357,171.515319824219,13.9848976135254,0.662076830863953,0.98559856414795,0.765955209732056,2.4418,0.125,5.97211694717407,14.0040874481201,0.113046564161777,455.231872558594,0.0
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0680413842201233,1.0,,11.9939661026001,,0.102062076330185,0.0226804614067078,,2.82842707633972,0.00925925932824612,1.78999996185303,0.0,0.0,30.2099990844727,0.659336924552917,6.5589337348938,0.358319312334061,,,7.24682807922363,0.100116394460201,0.20412415266037,0.0185185186564922,1.0921,0.142857142857143,,16.0007247924805,,,1.0
InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,0.348440557718277,1.0,0.0753474161028862,11.8500003814697,1.12804484367371,0.223191991448402,0.0489014610648155,0.228486523032188,11.6394462585449,0.045953344553709,2.33999991416931,0.0,0.0,,2.55472803115845,9.70279121398926,1.53438186645508,0.198499113321304,208.191741943359,19.3636913299561,0.694247782230377,1.00886201858521,0.634582579135895,0.869100000000001,0.238095238095238,3.04132986068726,15.9969301223755,0.140928372740746,397.208740234375,2.0
InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,0.474745899438858,2.0,0.085552304983139,11.9962062835693,1.2157154083252,0.107038088142872,0.0277777779847383,0.17606845498085,10.9631490707397,0.0320644564926624,2.23000001907349,1.0,0.0,66.5599975585938,3.12122869491577,10.3184604644775,2.16621041297913,0.185648679733276,172.564437866211,22.795726776123,1.15270662307739,1.10649311542511,1.29520225524902,-0.1265,0.421052631578947,7.23798990249634,34.9698524475098,0.155233219265938,442.120269775391,1.0
InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.635919213294983,2.0,0.100739665329456,11.8900003433228,2.26260137557983,0.096225045621395,0.0277777779847383,0.32638019323349,19.6782150268555,0.0277777779847383,3.66000008583069,0.0,0.0,52.5999984741211,5.35370397567749,9.83025169372559,3.17791032791138,0.150228843092918,491.456787109375,47.289867401123,1.51242673397064,1.15181839466095,1.42923772335052,6.43300000000001,0.571428571428571,0.556185126304626,15.9979391098022,0.141805157065392,729.208435058594,2.0
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,0.0,0.0915016606450081,11.9969358444214,0.28740856051445,0.0,0.0,0.384768813848495,0.0,0.0,1.78999996185303,0.0,0.0,13.1400003433228,0.594819009304047,5.96626329421997,0.340206921100616,0.838823616504669,62.6083641052246,8.47524166107178,0.0,0.0,0.0,1.2796,0.0,23.8648548126221,15.9974174499512,0.210752800107002,245.597381591797,0.0
InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,0.602670907974243,0.0,1.43581369016488e-08,11.8500003814697,1.96103982830209e-07,0.675262272357941,0.111542902886868,0.278655499219894,31.8787746429443,0.208587795495987,3.66000008583069,0.0,0.0,0.0,4.37090396881104,11.6682014465332,3.48949384689331,0.0818469971418381,124.595184326172,13.118483543396,2.47072172164917,1.16105437278748,3.4527952671051,5.7372,0.0,1.07592272758484,12.1502704620361,0.0842571407556534,473.053253173828,0.0
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,0.0,3.66515734429029e-10,11.8500003814697,1.38433886576195e-09,0.0,0.0286887660622597,0.432760506868362,0.0,0.0,1.89999997615814,0.0,0.0,12.8900003433228,0.566487431526184,6.16526651382446,0.312602013349533,0.643164932727814,68.0833587646484,6.78603506088257,0.0,0.0,0.0,1.0816,0.0,17.8062038421631,14.0030765533447,0.203332528471947,291.095306396484,0.0
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.394337564706802,3.0,0.022428972646594,11.8500003814697,0.164218932390213,0.20412415266037,0.0240562614053488,0.291238456964493,5.85380077362061,0.0620014108717442,2.23000001907349,0.0,0.0,26.0200004577637,1.43473982810974,8.31507873535156,0.759900152683258,0.487739443778992,81.2040176391602,11.3652772903442,0.524786233901978,0.760079681873322,0.638621687889099,1.8856,0.0,9.19367218017578,14.0030784606934,0.200294524431229,308.165588378906,0.0
InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,0.497566133737564,2.0,0.161098048090935,11.8500003814697,1.97889578342438,0.144337564706802,0.0641500279307365,0.402083814144135,11.8647785186768,0.0357750318944454,3.10999989509583,1.0,0.0,12.4700002670288,3.62700366973877,10.4890012741089,2.43783378601074,0.239826425909996,212.100326538086,28.3665542602539,1.22328150272369,0.810617208480835,1.46049082279205,2.7778,0.363636363636364,3.27156257629395,34.9688529968262,0.0527256280183792,546.049499511719,0.0
InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,2.52151727676392,0.0,0.0986660346388817,11.9883785247803,1.61359333992004,2.28262734413147,0.692025065422058,0.193123027682304,21.3274383544922,1.61046206951141,3.54999995231628,0.0,0.0,60.439998626709,9.59222602844238,13.5527124404907,8.29401969909668,0.170813784003258,275.001068115234,36.9130020141602,11.7351980209351,3.60888528823853,16.5510921478271,4.6076,0.0909090909090909,0.466999918222427,34.9688529968262,0.147010937333107,535.339294433594,3.0
InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,1.29494667053223,0.0,0.174511134624481,11.8900003433228,1.16628074645996,0.0,0.0,0.208926379680634,1.0,0.0,2.00999999046326,0.0,0.0,29.4599990844727,0.757548272609711,8.01995182037354,0.370601147413254,0.429684996604919,104.66349029541,19.4073123931885,0.431605368852615,1.96890842914581,0.556940138339996,1.1823,0.375,13.6197156906128,15.9959182739258,0.23135744035244,309.319915771484,0.0
InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.0,0.0,0.0994905307888985,11.998706817627,0.225315093994141,0.0,0.0,0.313820123672485,0.0,0.0,1.46000003814697,0.0,0.0,17.0699996948242,0.188982233405113,5.98385858535767,0.0,0.644758880138397,31.8198833465576,4.65762090682983,0.0,0.0,0.0,0.4241,0.333333333333333,34.9428901672363,34.9693794250488,0.300661385059357,198.995910644531,1.0
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,2.21354651451111,0.0,0.240013405680656,11.998706817627,0.789697706699371,0.0,0.0,0.308028608560562,0.0,0.0,1.12999999523163,0.0,0.0,0.0,2.22692251205444,11.6964206695557,0.0,0.225695297122002,5.07476329803467,3.19320702552795,0.954395353794098,1.65470051765442,0.0,3.1603,0.166666666666667,12.4867143630981,34.9729766845703,0.500237584114075,288.551483154297,0.0
InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,0.89188665151596,3.0,0.134882971644402,11.8900003433228,2.40550589561462,0.348461717367172,0.0535190440714359,0.168646797537804,11.4985065460205,0.141539007425308,2.33999991416931,0.0,0.0,114.540000915527,4.89977693557739,11.7244691848755,3.43097805976868,0.168481737375259,278.706451416016,31.8037605285645,2.15419459342957,1.58041763305664,2.43075942993164,2.9532,0.24,8.60791492462158,34.9688529968262,0.0937473028898239,524.569091796875,0.0
InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.100000001490116,0.0,0.0686481148004532,11.9989995956421,0.263003945350647,0.0,0.0,0.335358858108521,0.0,0.0,1.35000002384186,0.0,0.0,58.6100006103516,0.186834469437599,5.71250486373901,0.0,0.45930016040802,63.9459342956543,5.89924192428589,0.0,0.40824830532074,0.0,-0.1635,0.0,15.8010597229004,15.9949159622192,0.289791762828827,200.367797851562,0.0
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.394337564706802,3.0,0.0227389130741358,11.8500003814697,0.164326831698418,0.20412415266037,0.0240562614053488,0.323603749275208,5.85380077362061,0.0620014108717442,2.23000001907349,0.0,0.0,26.0200004577637,1.42530250549316,8.3963794708252,0.825623095035553,0.487908631563187,80.253173828125,11.3652772903442,0.590509176254272,0.760079681873322,0.621011316776276,1.8856,0.0,9.55611324310303,14.0030784606934,0.200358912348747,305.993927001953,0.0
InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,3.03668212890625,2.0,0.0424989499151707,11.8999996185303,2.16776657104492,1.06582605838776,0.399425983428955,0.0870641469955444,38.9654388427734,0.893241763114929,5.19999980926514,1.0,0.0,29.5400009155273,13.2548694610596,12.7248973846436,10.9536046981812,0.121911883354187,1041.62780761719,66.9135894775391,12.0242528915405,3.69371318817139,16.3666038513184,10.4663,0.291666666666667,0.749933004379272,34.969856262207,0.104098469018936,1139.90881347656,1.0
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.235702261328697,3.0,0.0477291941642761,11.8500003814697,0.493244141340256,0.310301214456558,0.0580769516527653,0.138653799891472,8.83114051818848,0.0647992268204689,2.33999991416931,0.0,0.0,18.4599990844727,1.9756555557251,8.72925853729248,1.38513076305389,0.338667839765549,143.0419921875,16.9504833221436,0.643812596797943,0.537457466125488,0.595945954322815,2.3678,0.153846153846154,8.71896743774414,15.9959192276001,0.170934543013573,392.678375244141,0.0
InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,1.01051509380341,7.0,0.0123600624501705,11.9988346099854,0.142907023429871,0.453905135393143,0.0614449754357338,0.280469566583633,14.0497217178345,0.17352993786335,2.45000004768372,0.0,0.0,60.1599998474121,4.4208607673645,12.0512847900391,3.58255457878113,0.228440493345261,119.63240814209,11.4884490966797,3.44091868400574,1.54314255714417,4.74156284332275,3.5692,0.0,4.46074867248535,78.91943359375,0.148967191576958,460.073425292969,2.0
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.23848395049572,3.0,0.0250570587813854,11.9935121536255,0.191691190004349,0.184195280075073,0.0240562614053488,0.293587267398834,5.85380077362061,0.0375987067818642,1.89999997615814,0.0,0.0,61.2700004577637,1.2537579536438,8.16068172454834,0.752830326557159,0.332431435585022,107.715316772461,11.5280704498291,0.43373367190361,0.6910440325737,0.356309950351715,0.8596,0.1,5.43421316146851,15.9949178695679,0.118950508534908,320.871856689453,0.0
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.246155083179474,2.0,0.0306646525859833,11.8900003433228,0.184220835566521,0.131445854902267,0.0277777779847383,0.41561958193779,4.29827976226807,0.0402003787457943,1.89999997615814,0.0,0.0,34.1399993896484,1.31215047836304,8.05840015411377,0.768270313739777,0.243461221456528,53.3935241699219,8.90844917297363,0.491504997014999,0.705118358135223,0.390184938907623,2.4264,0.1,9.86636924743652,15.9959192276001,0.24844266474247,317.913970947266,2.0
InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.182665541768074,0.0,0.0912294089794159,11.9965486526489,0.60367089509964,0.0,0.0,0.39514172077179,0.0,0.0,1.24000000953674,0.0,0.0,54.5699996948242,1.00673413276672,4.91875648498535,0.33557802438736,0.265187621116638,104.623252868652,24.0248622894287,0.329927980899811,0.926776707172394,0.0,1.0337,0.428571428571429,4.92406177520752,30.973762512207,0.419031977653503,282.138488769531,1.0
InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,0.439539194107056,0.0,0.132010564208031,11.8999996185303,0.933115124702454,0.0721687823534012,0.102062076330185,0.222004324197769,3.04182171821594,0.0510310381650925,1.57000005245209,0.0,0.0,74.7799987792969,2.2754909992218,9.6496353149414,1.80025029182434,0.25900411605835,100.784004211426,21.3476905822754,0.758583724498749,1.76478433609009,0.779020667076111,1.4497,0.181818181818182,7.88509702682495,31.9720706939697,0.316032499074936,308.79541015625,2.0
InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.16666667163372,0.0,0.173835843801498,11.8999996185303,0.927535593509674,0.0721687823534012,0.0680413842201233,0.327624827623367,3.96540641784668,0.039283711463213,2.33999991416931,0.0,0.0,0.0,1.64295637607574,8.69313049316406,1.0310971736908,0.208656489849091,102.431266784668,13.118483543396,0.343013048171997,0.20412415266037,0.244531080126762,2.5287,0.125,8.63554668426514,12.1001262664795,0.116024285554886,367.39501953125,0.0
InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,5.75434112548828,0.0,0.257887244224548,11.9985313415527,1.77192211151123,11.3125,4.06130933761597,0.311087638139725,0.0,13.5892601013184,1.24000000953674,0.0,0.0,0.0,17.2899150848389,17.4356994628906,15.9015398025513,0.0877137333154678,4.06536817550659,5.03999996185303,53.3493461608887,5.0,110.983833312988,6.223,0.0,3.32436585426331,34.9799118041992,0.126115366816521,494.913940429688,0.0
InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,0.610982358455658,5.0,0.0159594789147377,,0.295293778181076,0.435882389545441,0.0726673752069473,0.193147554993629,17.8824920654297,0.118647456169128,2.67000007629395,0.0,0.577350258827209,75.5999984741211,3.50165772438049,,2.35384774208069,0.200345665216446,167.357727050781,17.0856914520264,1.42490601539612,1.59929239749908,1.6287670135498,3.8385,0.12,9.01487445831299,,0.143894895911217,514.002380371094,3.0
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.249071195721626,2.0,0.0488213524222374,11.8500003814697,0.463679254055023,0.142258897423744,0.0277777779847383,0.141264677047729,6.29469060897827,0.0248451996594667,2.00999999046326,,,52.8199996948242,1.14061212539673,8.32169437408447,0.71400249004364,0.338392823934555,95.7328720092773,11.158863067627,0.290459334850311,0.901047587394714,0.271665543317795,2.0001,0.0909090909090909,12.2294073104858,15.9959192276001,0.205735564231873,270.611511230469,
InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,0.335732460021973,2.0,2.31358839641871e-07,11.9884147644043,2.67688074018224e-06,0.671273171901703,0.104837149381638,0.260091722011566,10.1808624267578,0.120751820504665,2.00999999046326,0.0,0.577350258827209,76.2600021362305,2.44121479988098,9.62836265563965,1.67827200889587,0.244399026036263,116.982948303223,14.1244487762451,0.964957296848297,1.10549890995026,0.964431703090668,3.0257,0.105263157894737,0.561455309391022,15.9969272613525,0.193092212080956,418.984924316406,2.0
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.200000002980232,0.0,0.137588784098625,11.9989995956421,0.681448519229889,0.117851130664349,0.0500000007450581,0.370072215795517,0.0,0.0447213612496853,1.24000000953674,2.0,2.0,65.3399963378906,1.46339559555054,7.13404893875122,0.848634243011475,0.276108384132385,82.3066482543945,11.9816560745239,0.341961145401001,0.40824830532074,0.287093758583069,-0.1574,0.2,1.36618661880493,16.0168724060059,0.079826757311821,341.949005126953,2.0
InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,2.80946946144104,0.0,0.124058648943901,11.9985313415527,1.23227286338806,0.615596115589142,0.184332758188248,0.195461466908455,6.99928522109985,0.278502225875854,1.67999994754791,1.0,0.0,385.959991455078,6.16645097732544,14.4949722290039,3.44831490516663,0.194431900978088,137.62548828125,17.6948623657227,5.07513189315796,2.13230037689209,5.51774215698242,3.4588,0.157894736842105,5.8306713104248,34.9720077514648,0.188113421201706,460.811553955078,2.0
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.327326834201813,0.0,0.208796977996826,11.9986352920532,0.718979716300964,0.0,0.0,0.270052284002304,2.0,0.0,1.46000003814697,0.0,0.0,0.0,1.70443499088287,9.03900241851807,0.371153742074966,0.336679548025131,27.1255054473877,6.72603511810303,0.420848786830902,0.288675129413605,0.0,2.0714,0.4,22.0680618286133,34.9710578918457,0.192337721586227,279.460510253906,0.0
InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,0.0,0.0769843384623528,11.9999990463257,0.195742651820183,0.0,0.0,0.229601964354515,0.0,0.0,1.35000002384186,0.0,0.0,38.0499992370605,0.0,4.61719274520874,0.0,0.506360113620758,40.8839797973633,5.23924207687378,0.0,0.0,0.0,-0.9205,0.0,30.2297401428223,14.1130752563477,0.261896342039108,172.807006835938,0.0
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.764585077762604,6.0,6.39188302287153e-09,11.9985628128052,3.75148339060161e-08,0.222222223877907,0.015625,0.450024008750916,0.0,0.0955731347203255,1.46000003814697,,0.0,20.2299995422363,3.44343066215515,11.1922044754028,1.72171533107758,0.362385421991348,49.1655769348145,3.19320702552795,2.87501883506775,1.15470051765442,3.63859963417053,4.6592,0.0,10.2996845245361,34.9729766845703,0.221260190010071,404.503295898438,
InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.523718357086182,0.0,0.0604216195642948,11.9886617660522,0.605048954486847,0.0,0.0,0.140030279755592,1.39247667789459,0.0,1.89999997615814,1.0,1.0,32.6699981689453,0.993149876594543,7.59640550613403,0.413965612649918,0.348448485136032,130.582550048828,18.24289894104,0.179766267538071,0.696923434734344,0.0936020165681839,1.1065,0.444444444444444,13.4760007858276,16.0059261322021,0.25725257396698,332.602600097656,1.0
InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,0.588813781738281,4.0,0.15343114733696,11.9989995956421,2.02953433990479,0.124002821743488,0.020833333954215,0.243021056056023,8.86262512207031,0.0383675172924995,1.78999996185303,1.0,0.0,71.5199966430664,3.09367704391479,10.7771339416504,2.24543881416321,0.177592813968658,292.609161376953,25.5923118591309,1.59590184688568,2.72697305679321,2.02821898460388,5.1946,0.347826086956522,0.0,19.0004138946533,0.273385167121887,751.553771972656,4.0
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.841697573661804,0.0,0.217414334416389,11.9994735717773,0.44995790719986,0.0,0.0,0.391280770301819,0.0,0.0,1.24000000953674,0.0,0.0,0.0,0.0,8.48476219177246,0.0,0.333333343267441,5.4525785446167,2.35320711135864,0.0,0.577350258827209,0.0,1.9864,0.0,22.854040145874,34.9710578918457,0.712559044361115,228.677963256836,0.0
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.730686962604523,0.0,0.0893191248178482,11.9985437393188,1.01492536067963,0.0,0.0,0.171169340610504,2.48111128807068,0.0,1.89999997615814,1.0,0.0,60.6300010681152,3.27570009231567,13.0387535095215,2.03264260292053,0.370579421520233,118.181999206543,21.1248989105225,1.85827910900116,0.810617208480835,1.70772552490234,3.0988,0.545454545454545,0.589381098747253,34.9693794250488,0.136465519666672,430.564300537109,0.0
InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.0,0.0,0.0535515658557415,11.9969720840454,0.16509784758091,0.0,0.0,0.16007949411869,0.0,0.0,1.24000000953674,0.0,0.0,58.6100006103516,0.0666666701436043,4.55926418304443,0.0,0.458762109279633,35.4230766296387,3.7128279209137,0.0,0.0,0.0,-0.5536,0.0,25.8818130493164,15.9979419708252,0.287248551845551,142.658645629883,0.0
InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.201184466481209,1.0,0.0700330436229706,11.8500003814697,0.539347290992737,0.0721687823534012,0.0320750139653683,0.235264837741852,4.81370401382446,0.0226804614067078,2.23000001907349,0.0,0.0,26.2999992370605,1.28492319583893,8.24794387817383,0.759200513362885,0.346717715263367,85.2580642700195,13.8060703277588,0.226925730705261,0.61237245798111,0.218472510576248,1.7497,0.272727272727273,5.19379091262817,15.9959192276001,0.288289874792099,295.718383789062,1.0
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.378565520048141,0.0,0.100353457033634,11.9985513687134,0.964987099170685,0.139419376850128,0.0484365150332451,0.229491040110588,0.0,0.0414355918765068,1.46000003814697,1.0,0.5,51.3800010681152,2.8706750869751,8.72513389587402,2.23238754272461,0.222920119762421,137.233016967773,30.232105255127,1.40006458759308,0.946923434734344,1.67760372161865,2.2128,0.357142857142857,2.69811749458313,34.970157623291,0.242071062326431,417.061492919922,1.0
InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,0.335260391235352,0.0,0.159465968608856,11.9963550567627,1.19066715240479,0.0,0.0,0.275241643190384,2.82842707633972,0.0,1.57000005245209,1.0,1.0,73.129997253418,0.877904295921326,7.38347673416138,0.499600201845169,0.261501520872116,97.1862487792969,16.0564842224121,0.248860046267509,1.10517168045044,0.179323434829712,-1.0504,0.4,7.29832124710083,15.9987049102783,0.195351764559746,225.167343139648,1.0
InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,2.41041254997253,11.0,0.138393223285675,11.9988374710083,1.58602011203766,0.414201349020004,0.0336671955883503,0.154821395874023,3.91398096084595,0.312004715204239,1.78999996185303,0.0,0.0,0.0,12.5988855361938,16.5983848571777,7.89288759231567,0.110931016504765,73.1285552978516,12.7032070159912,15.6546773910522,2.04077744483948,24.5328044891357,10.2161,0.0454545454545455,6.4122486114502,78.9263610839844,0.107774540781975,658.805358886719,0.0
InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.0,0.0,0.0979098305106163,11.9985990524292,0.571354269981384,0.0,0.0,0.213751569390297,0.0,0.0,1.46000003814697,0.0,0.0,18.4599990844727,0.83491849899292,6.25295686721802,0.445177972316742,0.357280254364014,56.4789352416992,13.4176559448242,0.0,0.0,0.0,1.4122,0.714285714285714,2.18761134147644,34.9701538085938,0.147497594356537,309.017547607422,0.0
InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,0.360325306653976,3.0,0.0796623229980469,11.9989995956421,1.02736270427704,0.126679942011833,0.0240562614053488,0.195140868425369,8.0069055557251,0.0335447043180466,1.89999997615814,1.0,0.516397774219513,89.870002746582,2.55233263969421,9.8278579711914,1.69061100482941,0.231047660112381,153.261199951172,22.4805183410645,1.1070761680603,0.969416081905365,1.09820675849915,0.9507,0.388888888888889,5.51401901245117,16.0170001983643,0.122897759079933,414.267761230469,2.0
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.265480935573578,2.0,0.00866694282740355,11.9985628128052,0.0475498959422112,0.131445854902267,0.0277777779847383,0.373133480548859,4.29827976226807,0.043919637799263,1.67999994754791,0.0,0.0,34.1399993896484,1.36876165866852,8.75554656982422,0.80453473329544,0.226421847939491,46.8987998962402,6.048828125,0.537419259548187,0.705118358135223,0.427615135908127,2.7714,0.1,15.1521759033203,34.9693794250488,0.267208397388458,349.648834228516,2.0
InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,0.0833333358168602,1.0,0.0168479885905981,11.8500003814697,0.100126720964909,0.0721687823534012,0.0320750139653683,0.292192727327347,3.04182171821594,0.0160375069826841,1.89999997615814,0.0,0.0,38.0499992370605,0.940455734729767,7.87838125228882,0.534377872943878,0.34882789850235,78.5940093994141,7.42565584182739,0.138888895511627,0.20412415266037,0.096225045621395,0.9722,0.125,15.1744470596313,14.0040798187256,0.192207485437393,286.472869873047,0.0
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.100000001490116,0.0,0.0738808140158653,11.9989995956421,0.798055052757263,0.0,0.0,0.1517314016819,0.0,0.0,2.00999999046326,1.0,1.0,32.6699981689453,1.65503239631653,7.83963680267334,0.874708950519562,0.266992032527924,147.5693359375,21.295726776123,0.207735031843185,0.20412415266037,0.211535513401031,2.57,0.7,0.047181386500597,16.0168170928955,0.0736788734793663,417.011901855469,1.0
InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,0.301184475421906,2.0,0.0449267029762268,11.8500003814697,0.550724267959595,0.117851130664349,0.0277777779847383,0.13327893614769,6.69682168960571,0.0335307456552982,2.00999999046326,0.0,0.0,64.8499984741211,1.48331451416016,8.52972888946533,0.830141961574554,0.298197209835052,142.026977539062,13.7784843444824,0.330740511417389,0.81649661064148,0.331461280584335,1.4822,0.230769230769231,9.29059600830078,15.9959211349487,0.167110800743103,341.280059814453,0.0
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0714285746216774,0.0,5.22452220375058e-11,11.9978256225586,1.21216148230019e-10,0.0,0.0,0.338144659996033,0.0,0.0,1.24000000953674,0.0,0.0,0.0,0.142857149243355,3.66421484947205,0.0,0.25,19.9628410339355,4.81199979782104,0.0,0.666666686534882,0.0,1.991,0.0,11.8067922592163,19.0020332336426,0.5,202.449340820312,0.0
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.142576977610588,2.0,0.0136697348207235,11.8500003814697,0.0944084525108337,0.142258897423744,0.0277777779847383,0.226152062416077,5.65685415267944,0.0237628296017647,2.00999999046326,,0.0,29.4599990844727,1.0724231004715,7.40144920349121,0.58222097158432,0.436047166585922,88.0504531860352,10.6616563796997,0.208409935235977,0.492799282073975,0.169471442699432,1.4008,0.111111111111111,14.8520812988281,15.9959182739258,0.263501137495041,268.207733154297,
InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,3.46349477767944,2.0,0.03374083340168,11.9985370635986,0.354951500892639,0.615596115589142,0.117107070982456,0.187060251832008,6.87156677246094,0.171335071325302,1.67999994754791,1.0,0.0,62.6800003051758,3.29388976097107,13.2208757400513,2.54415130615234,0.229636758565903,100.801490783691,11.8088283538818,2.9832911491394,2.35380864143372,3.666170835495,3.1964,0.117647058823529,7.66463851928711,34.9710578918457,0.277622014284134,407.352783203125,2.0
InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,1.03051054477692,0.0,0.138681337237358,11.9884386062622,1.69070661067963,0.594116032123566,0.225366085767746,0.315650761127472,17.0301761627197,0.301487296819687,2.67000007629395,1.0,0.0,96.3000030517578,5.20849990844727,10.6020040512085,3.59655332565308,0.153866082429886,234.071166992188,32.8717613220215,3.05313563346863,2.11449432373047,3.0152735710144,0.2374,0.037037037037037,6.18728733062744,16.0066509246826,0.11800279468298,377.097351074219,2.0
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0456435456871986,0.0,0.131136745214462,11.9965486526489,0.535711526870728,0.0,0.0,0.236484199762344,0.5,0.0,1.46000003814697,0.0,0.0,53.310001373291,0.281056076288223,5.3898344039917,0.136718511581421,0.349160969257355,53.0927200317383,9.56844902038574,0.0322748608887196,0.40824830532074,0.0,0.5157,0.4,13.6725988388062,15.9982585906982,0.295053899288177,166.99299621582,0.0
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,0.0,5.91664994775698e-10,11.9530916213989,1.60571056451175e-09,0.0,0.0,0.261630088090897,0.0,0.0,1.67999994754791,0.0,0.0,23.7900009155273,0.0912870913743973,5.33800506591797,0.0,0.745722830295563,46.1554069519043,3.93962097167969,0.0,0.0,0.0,0.69598,0.0,46.9137153625488,14.0499544143677,0.416630834341049,214.438507080078,0.0
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.857142865657806,0.0,0.239410102367401,11.998706817627,0.721206545829773,0.0,0.0,0.287034839391708,0.0,0.0,1.24000000953674,0.0,0.0,0.0,1.71428573131561,9.74158191680908,0.0,0.25,10.6059846878052,3.86641407012939,0.0,0.666666686534882,0.0,2.5938,0.2,15.3477277755737,34.9720077514648,0.354643374681473,271.785980224609,0.0
InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.0,0.0,0.152770042419434,11.9938325881958,0.50840950012207,0.0,0.0,0.193015828728676,0.0,0.0,1.46000003814697,0.0,0.0,24.0599994659424,0.25,5.2450270652771,0.0,0.497684478759766,62.0604209899902,8.74565601348877,0.0,0.0,0.0,-0.6598,0.333333333333333,10.685694694519,14.0092763900757,0.268374055624008,261.990997314453,0.0
InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,0.717335224151611,6.0,0.141317918896675,11.8500003814697,1.95732581615448,0.861536383628845,0.148728296160698,0.407802909612656,25.5196952819824,0.193665519356728,3.22000002861023,0.0,0.0,66.7600021362305,4.31972551345825,13.1256303787231,3.20492029190063,0.195106759667397,231.039154052734,18.178897857666,2.65164566040039,1.80543994903564,3.36120462417603,3.5601,0.0740740740740741,6.81772565841675,15.9979343414307,0.159760817885399,425.093383789062,1.0
InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,0.133333340287209,1.0,0.115639470517635,11.8500003814697,0.810615181922913,0.0589255653321743,0.0320750139653683,0.231156274676323,4.74510288238525,0.0160375069826841,1.89999997615814,0.0,0.0,58.6100006103516,1.15427267551422,8.58138084411621,0.661759674549103,0.332759171724319,79.0312652587891,8.08565616607666,0.257582873106003,0.402368932962418,0.206043154001236,0.8649,0.1,10.3294973373413,15.9949178695679,0.212690487504005,292.271270751953,0.0
InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,0.564284384250641,5.0,0.0489251725375652,11.8500003814697,0.688022136688232,0.619346439838409,0.153896108269691,0.159499153494835,17.9952964782715,0.218667790293694,2.77999997138977,1.0,0.0,40.5400009155273,3.32010507583618,10.1284475326538,2.44508051872253,0.264260560274124,140.351745605469,15.8296909332275,1.7175041437149,1.29794895648956,1.9637246131897,3.1085,0.1,8.14295959472656,15.9959230422974,0.209171205759048,387.2265625,1.0
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,0.588477849960327,4.0,0.00139246438629925,11.9985628128052,0.00792750902473927,0.222222223877907,0.020833333954215,0.388670146465302,5.11154460906982,0.0828964710235596,1.67999994754791,0.0,0.0,26.0200004577637,1.88746237754822,9.72657775878906,1.37034583091736,0.422529369592667,41.4203491210938,4.97282791137695,1.34548366069794,0.952529728412628,1.3047057390213,3.229,0.0,8.84805202484131,34.9710578918457,0.175448760390282,337.680816650391,0.0
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.516346037387848,4.0,0.0261712204664946,11.8900003433228,0.211562722921371,0.222222223877907,0.020833333954215,0.33074963092804,5.65685415267944,0.0745281279087067,2.33999991416931,0.0,0.0,26.0200004577637,1.88237142562866,8.58035278320312,0.982852399349213,0.471282511949539,97.6148147583008,13.5516910552979,0.882540822029114,0.942809045314789,1.17420744895935,2.194,0.0,8.71690082550049,14.0030784606934,0.19353649020195,338.340362548828,0.0
InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.801852881908417,6.0,0.0133035834878683,11.9985628128052,0.0862613022327423,0.206568524241447,0.015625,0.39053538441658,0.0,0.0955731347203255,1.24000000953674,0.0,0.0,34.1399993896484,3.62600493431091,11.2744207382202,2.02002215385437,0.143447697162628,33.8514213562012,3.35599994659424,3.18857359886169,1.4066948890686,4.06783056259155,5.385,0.0714285714285714,5.83779001235962,34.9729766845703,0.203607723116875,458.091278076172,2.0
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.371153742074966,0.0,3.68428274000188e-11,11.998706817627,1.01675556862801e-10,0.0,0.0,0.394829958677292,1.0,0.0,1.35000002384186,0.0,0.0,0.0,0.742307484149933,8.80775833129883,0.0,0.384534329175949,41.1505508422852,2.35320711135864,0.0,0.40824830532074,0.0,2.5017,0.0,32.1631278991699,34.9710578918457,0.531400680541992,350.703155517578,0.0
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.382951110601425,0.0,0.137389555573463,11.9988508224487,0.993032336235046,0.0,0.0,0.184145212173462,3.61440801620483,0.0,1.46000003814697,0.0,0.0,80.9199981689453,2.78131771087646,8.9259614944458,1.40377366542816,0.212026298046112,77.9703521728516,15.6984844207764,1.10625565052032,0.856304705142975,1.08679091930389,-0.7802,0.454545454545455,5.74239301681519,78.91943359375,0.114851489663124,250.490051269531,0.0
InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,0.522997319698334,5.0,0.0358103476464748,11.8500003814697,0.520842969417572,0.628175258636475,0.153896108269691,0.14753033220768,17.9952964782715,0.218667790293694,2.89000010490417,0.0,0.0,32.5900001525879,3.06816649436951,10.0872745513916,2.38791012763977,0.337852209806442,172.494079589844,15.5316905975342,1.57566940784454,1.21787130832672,1.79495334625244,3.8657,0.0526315789473684,11.9597082138062,15.9949188232422,0.21260978281498,444.389251708984,0.0
InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,0.333333343267441,0.0,0.104693494737148,11.9985628128052,0.628351807594299,0.0,0.0,0.323460757732391,2.30940103530884,0.0,1.78999996185303,0.0,0.0,9.22999954223633,1.76840019226074,8.07851314544678,0.614792108535767,0.471962869167328,76.2380523681641,15.8744840621948,0.546750724315643,0.577350258827209,0.59486597776413,2.2576,0.5,4.81186580657959,34.9701538085938,0.0953378081321716,356.561920166016,0.0
InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,0.55485999584198,0.0,0.106026411056519,11.9962921142578,1.00980412960052,0.601661562919617,0.115754850208759,0.21638385951519,4.27112150192261,0.145443856716156,1.35000002384186,1.0,1.0,141.300003051758,2.87000226974487,9.42023468017578,1.90305685997009,0.137538269162178,163.31819152832,22.707311630249,1.46273601055145,1.34810972213745,1.59013366699219,-2.9253,0.111111111111111,2.85936164855957,16.0,0.0746685117483139,290.695434570312,0.0
InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,0.462432771921158,6.0,0.0278620701283216,11.8500003814697,0.380365192890167,0.350732952356339,0.0481125228106976,0.143641516566277,15.0080585479736,0.073350615799427,2.33999991416931,0.0,0.0,92.5,2.39420700073242,9.7813892364502,1.44647336006165,0.226853340864182,157.650329589844,11.7984838485718,0.868088901042938,1.27614235877991,0.989021480083466,1.9292,0.0588235294117647,7.37792062759399,15.9959230422974,0.137753054499626,368.401672363281,0.0
InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,0.406117677688599,2.0,0.0239951945841312,11.9962186813354,0.391393184661865,0.117851130664349,0.0277777779847383,0.149237677454948,8.87303447723389,0.0252291187644005,2.33999991416931,0.0,0.0,58.560001373291,1.92988407611847,8.79890060424805,1.28148639202118,0.267105460166931,196.068984985352,22.1185188293457,0.541820108890533,1.10517168045044,0.450009286403656,1.7947,0.375,6.78531932830811,15.998706817627,0.143079861998558,424.489044189453,1.0
InChI%3D1S%2FC12H13N3O%2Fc13-8-1-3-9%284-2-8%2916-10-5-6-11%2814%2912%2815%297-10%2Fh1-7H%2C13-15H2,0.398974478244781,5.0,0.0635479763150215,11.8500003814697,0.880318462848663,0.326454192399979,0.0518340393900871,0.134731099009514,12.8742036819458,0.0649764463305473,2.33999991416931,0.0,0.0,87.2900009155273,2.17405438423157,8.73480319976807,1.28828120231628,0.215298101305962,149.498901367188,14.1476907730103,0.60065895318985,1.16832792758942,0.643736004829407,2.2255,0.117647058823529,2.93083095550537,15.9949188232422,0.0862710773944855,399.649658203125,0.0
InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,0.890355944633484,8.0,,11.9985237121582,,0.536491930484772,0.0520833320915699,,12.8930206298828,0.152568072080612,2.11999988555908,0.0,0.0,18.4599990844727,3.85741233825684,9.7629337310791,2.19124722480774,,,9.88482761383057,1.77332270145416,1.60947573184967,2.30344223976135,6.1982,0.0,,34.9720077514648,,,0.0
InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,4.87904167175293,0.0,0.254110544919968,11.9985313415527,1.66711366176605,10.947527885437,3.82886695861816,0.342930942773819,0.0,11.9094018936157,1.35000002384186,0.0,0.0,17.0699996948242,15.3058862686157,16.7201957702637,13.9175109863281,0.161628842353821,17.3575382232666,5.15799999237061,44.4492645263672,4.49102544784546,89.2619247436523,4.6182,0.0,6.8860969543457,34.9779205322266,0.125341817736626,470.344207763672,1.0
InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,2.28796982765198,4.0,0.057684239000082,11.9883632659912,1.93126094341278,0.194434314966202,0.0561312772333622,0.110857754945755,19.7639865875244,0.0477074943482876,3.66000008583069,0.0,0.0,93.0599975585938,5.6122579574585,10.7343349456787,3.18227863311768,0.132708176970482,534.420166015625,42.9170379638672,2.63524985313416,3.35184407234192,1.97200894355774,3.2238,0.393939393939394,2.01062917709351,16.0066566467285,0.101643837988377,688.55859375,2.0
InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.227670907974243,2.0,0.0174464751034975,11.9935121536255,0.100783206522465,0.16666667163372,0.0277777779847383,0.414957940578461,4.29827976226807,0.0438152849674225,2.11999988555908,0.0,0.0,26.0200004577637,1.18846142292023,8.04589366912842,0.586787641048431,0.505981922149658,68.0221786499023,9.17886257171631,0.323895931243896,0.471404522657394,0.286372244358063,1.5772,0.0,9.80577850341797,14.0090999603271,0.207780539989471,292.395690917969,0.0
InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,0.531864583492279,4.0,0.0170118194073439,11.9985513687134,0.123543992638588,0.198741674423218,0.020833333954215,0.355459481477737,5.67623996734619,0.0696903541684151,1.67999994754791,0.0,0.0,63.3199996948242,1.93597447872162,9.81963443756104,1.18255412578583,0.276223540306091,83.8013000488281,6.60403490066528,1.09116661548615,1.18624353408813,1.3230996131897,0.9391,0.0833333333333333,6.4977560043335,34.9701538085938,0.24678273499012,338.452209472656,1.0
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.129099443554878,2.0,2.2290027601457e-08,11.9963550567627,1.11554349757625e-07,0.16666667163372,0.0277777779847383,0.442315936088562,4.29827976226807,0.0248451996594667,1.89999997615814,,0.0,40.4599990844727,0.881731867790222,6.95473098754883,0.464163094758987,0.400645881891251,58.9209175109863,6.559241771698,0.16243277490139,0.471404522657394,0.137870818376541,1.0978,0.0,13.9315366744995,15.9982585906982,0.244030743837357,195.154006958008,
InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,0.281375914812088,3.0,0.00222115777432919,11.9989995956421,0.0152248637750745,0.175366476178169,0.0240562614053488,0.3549724817276,5.85380077362061,0.0385360643267632,1.57000005245209,0.0,0.0,86.1800003051758,1.25118947029114,8.16389083862305,0.718813240528107,0.317841172218323,64.1405792236328,7.58844900131226,0.44450169801712,0.993793487548828,0.444592177867889,1.2824,0.0909090909090909,6.94600677490234,16.0168724060059,0.152903541922569,306.984954833984,2.0
InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,0.139235034584999,1.0,0.0444427616894245,11.8500003814697,0.373475342988968,0.0721687823534012,0.0320750139653683,0.188798874616623,3.58146524429321,0.0160375069826841,1.78999996185303,0.0,0.0,68.1399993896484,1.09902834892273,8.39475631713867,0.652855813503265,0.262751519680023,90.3203887939453,9.83886337280273,0.166254609823227,0.61237245798111,0.151855111122131,1.0959,0.272727272727273,9.80255317687988,15.9949178695679,0.173533409833908,281.326812744141,0.0
InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29,0.268401712179184,3.0,0.0474201142787933,11.9945430755615,0.398379147052765,0.329943060874939,0.0562950782477856,0.285540342330933,2.62074136734009,0.0619459673762321,1.35000002384186,1.0,2.00685381889343,84.2300033569336,1.77726233005524,9.06374835968018,1.17343592643738,0.221707463264465,113.440582275391,14.3236560821533,0.745739877223969,0.674534440040588,0.703365445137024,0.4705,0.142857142857143,4.73412227630615,15.9949188232422,0.12629446387291,331.222686767578,1.0
InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,0.726524353027344,5.0,0.146266058087349,,2.08210563659668,0.550861835479736,0.0763120427727699,0.267412841320038,15.4732446670532,0.127887472510338,2.23000001907349,0.0,0.534522473812103,,3.80561757087708,,2.55776834487915,0.155796647071838,232.570877075195,21.5064830780029,1.73463225364685,2.07798218727112,2.08953762054443,1.4918,0.148148148148148,0.656168341636658,,0.126748040318489,476.496429443359,4.0
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.15811388194561,0.0,0.0623694397509098,11.9989995956421,0.313233941793442,0.0,0.0,0.32806533575058,1.0,0.0,1.67999994754791,0.0,0.0,32.5900001525879,0.682377934455872,6.81850528717041,0.0707106813788414,0.520833790302277,82.671875,9.83886337280273,0.0707106813788414,0.288675129413605,0.0,1.2465,0.2,16.6868495941162,16.0009727478027,0.483215779066086,254.286407470703,0.0
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,0.186996042728424,2.0,0.0154006648808718,11.9962692260742,0.137689858675003,0.107038088142872,0.0277777779847383,0.356041997671127,6.5518536567688,0.0252291187644005,2.11999988555908,0.0,0.0,53.310001373291,1.4420211315155,9.01569557189941,0.943641483783722,0.285560727119446,91.843879699707,13.941276550293,0.477492660284042,0.636082768440247,0.459032356739044,1.9687,0.25,1.07348275184631,15.9982604980469,0.18167807161808,281.975524902344,0.0
InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,0.3673355281353,0.0,0.0429804809391499,11.9944725036621,0.388377875089645,0.131445854902267,0.0456435456871986,0.259225457906723,3.94154000282288,0.0684653222560883,2.00999999046326,1.0,0.0,,1.78940272331238,8.79600811004639,1.17254662513733,0.320646792650223,128.349334716797,19.0656909942627,0.67358535528183,0.6910440325737,0.678319931030273,0.5734,0.181818181818182,3.16868472099304,15.9959192276001,0.294728338718414,338.457916259766,1.0
InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,0.342325538396835,2.0,0.0891995131969452,11.9984741210938,0.770273566246033,0.107038088142872,0.0215165745466948,0.235166862607002,6.4474196434021,0.0259728021919727,2.00999999046326,0.0,0.0,75.5400009155273,1.71044015884399,9.96507358551025,0.957914292812347,0.359598189592361,122.397117614746,14.5320701599121,0.567628145217896,0.70412415266037,0.567660868167877,1.8992,0.181818181818182,11.6607360839844,31.972677230835,0.230515018105507,370.185638427734,0.0
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.241202265024185,3.0,0.0285027343779802,11.8500003814697,0.331483572721481,0.19001992046833,0.0598527938127518,0.186718925833702,10.1704950332642,0.0423489958047867,2.45000004768372,0.0,0.0,41.4599990844727,2.03517818450928,9.02811431884766,1.29377436637878,0.30444672703743,108.501014709473,12.55006980896,0.454688489437103,0.61237245798111,0.462386935949326,3.8281,0.1875,3.48804473876953,15.9949188232422,0.157541796565056,469.599365234375,1.0
InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.355648905038834,3.0,0.00261551863513887,11.9935512542725,0.0151830138638616,0.20412415266037,0.0240562614053488,0.421891778707504,5.85380077362061,0.0550550147891045,1.78999996185303,0.0,0.0,52.0400009155273,1.28393113613129,8.60813617706299,0.726155757904053,0.364190459251404,73.6962661743164,6.75244903564453,0.461769163608551,0.760079681873322,0.50458174943924,1.5044,0.0,7.75511074066162,34.9688529968262,0.150138646364212,320.409454345703,0.0
InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.12855489552021,0.0,0.0876414328813553,11.9989995956421,0.631212472915649,0.0,0.0,0.201274290680885,2.38110160827637,0.0,1.78999996185303,0.0,0.0,34.1399993896484,1.0364955663681,7.84538078308105,0.583597242832184,0.265893131494522,85.7761840820312,13.2812767028809,0.297906488180161,0.5,0.158441662788391,2.4902,0.375,9.91975784301758,16.0168704986572,0.208365708589554,360.37939453125,2.0
InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.117851130664349,0.0,0.12396551668644,11.9970207214355,0.411713689565659,0.0,0.0,0.195940524339676,2.0,0.0,1.57000005245209,0.0,0.0,32.7599983215332,0.439337313175201,5.44575548171997,0.105409257113934,0.515052974224091,61.7961387634277,8.47524166107178,0.0,0.20412415266037,0.0,-0.6225,0.2,17.9097785949707,15.9977836608887,0.275024473667145,175.477157592773,0.0
InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3,1.41102302074432,0.0,0.253763198852539,11.996636390686,3.96802091598511,0.516591250896454,0.105379417538643,0.338216602802277,26.1195201873779,0.245634317398071,3.54999995231628,0.0,0.0,72.8300018310547,6.93497276306152,12.2281122207642,5.06989574432373,0.173713371157646,365.523620605469,45.1034507751465,3.91983461380005,2.3577835559845,5.15105819702148,4.19550000000001,0.225806451612903,2.66157174110413,15.9997577667236,0.117290712893009,580.686279296875,2.0
InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,0.333319813013077,6.0,0.00189425621647388,11.9975233078003,0.0119496015831828,0.222222223877907,0.015625,0.383506298065186,0.0,0.0416649766266346,1.46000003814697,0.0,0.0,52.0400009155273,1.33128607273102,7.48176908493042,0.670612394809723,0.212510630488396,77.8601684570312,7.86482810974121,0.608342826366425,1.15470051765442,0.623713552951813,1.4074,0.0,4.31241989135742,19.0020370483398,0.140734255313873,239.970489501953,0.0
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.357958495616913,3.0,0.0228026118129492,11.9989995956421,0.168454021215439,0.146608799695969,0.0240562614053488,0.324751079082489,5.85380077362061,0.0455728359520435,1.57000005245209,,0.0,68.2799987792969,1.60023438930511,8.25090026855469,0.908044517040253,0.194819450378418,58.6761360168457,9.0712423324585,0.643627762794495,1.20511829853058,0.635187149047852,2.8578,0.153846153846154,8.86608219146729,16.0169982910156,0.202244848012924,393.0615234375,
InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.20412415266037,0.0,0.0407084077596664,11.8900003433228,0.18016904592514,0.0,0.0,0.331148207187653,1.0,0.0,2.00999999046326,0.0,0.0,0.0,0.348461717367172,7.23342752456665,0.0,0.274197518825531,72.0683517456055,8.74565601348877,0.0,0.40824830532074,0.0,1.7485,0.25,12.7363815307617,12.1100559234619,0.171055272221565,330.000122070312,0.0
InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,0.580405831336975,4.0,0.0984313115477562,11.8500003814697,1.20613121986389,0.214363172650337,0.0561312772333622,0.338494509458542,17.0809097290039,0.0661011636257172,2.55999994277954,0.0,0.0,65.1800003051758,3.21336913108826,11.2746505737305,2.22429800033569,0.215536266565323,199.589065551758,15.0852766036987,1.33400309085846,1.36557853221893,1.73180627822876,1.9686,0.0454545454545455,5.72696685791016,34.9688529968262,0.129583105444908,453.677459716797,0.0
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.144337564706802,0.0,0.121291793882847,11.9946517944336,0.533839046955109,0.0,0.0721687823534012,0.23797918856144,1.0,0.0,1.67999994754791,0.0,0.0,25.7800006866455,1.02604758739471,7.11350584030151,0.649519026279449,0.471505552530289,76.2122116088867,12.2520704269409,0.216506347060204,0.288675129413605,0.0,0.7181,0.0,6.88794469833374,14.0082683563232,0.193905726075172,265.553253173828,0.0
InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,0.34552201628685,1.0,0.125301152467728,11.9943561553955,1.47642743587494,0.117851130664349,0.10424380004406,0.309456706047058,12.4115562438965,0.0601851865649223,2.67000007629395,0.0,0.0,,3.36460781097412,10.8809442520142,2.48328709602356,0.233708947896957,218.229110717773,24.3049335479736,1.33257591724396,0.68014669418335,1.63378167152405,2.6283,0.222222222222222,2.94850397109985,15.9959230422974,0.198366895318031,478.452209472656,1.0
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.553819298744202,0.0,0.131418362259865,11.9985990524292,0.986288189888,0.0,0.0,0.316394746303558,1.0,0.0,1.12999999523163,0.0,0.0,54.5699996948242,1.21125984191895,8.39773941040039,0.517270445823669,0.227560520172119,93.3323135375977,22.6784496307373,0.386088639497757,1.33502495288849,0.272350877523422,2.6804,0.4,4.49110078811646,34.970157623291,0.363705605268478,355.269653320312,1.0
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,1.01856088638306,0.0,0.112586975097656,11.9963550567627,0.680669069290161,0.267528623342514,0.050458237528801,0.277482330799103,2.94168281555176,0.108646027743816,1.67999994754791,0.0,0.0,38.689998626709,1.93882322311401,11.7190961837769,1.18412029743195,0.324988603591919,75.2639007568359,19.4472770690918,0.96075040102005,0.70412415266037,1.11569237709045,0.5437,0.2,15.2249794006348,126.904472351074,0.173536017537117,269.60693359375,0.0
InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,0.292471557855606,0.0,0.16836342215538,11.9968357086182,0.923707067966461,0.184195280075073,0.0340206921100616,0.241818010807037,5.41988611221313,0.0531596653163433,1.67999994754791,0.0,0.0,66.7600021362305,1.49394929409027,7.39882612228394,0.856784701347351,0.272417098283768,76.1181564331055,13.8060703277588,0.445083528757095,0.675528645515442,0.467351496219635,-0.1623,0.1,8.26240825653076,15.9989624023438,0.146140590310097,178.993057250977,1.0
InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,0.510998368263245,1.0,0.172921255230904,11.8500003814697,1.54611420631409,0.244569525122643,0.0497526861727238,0.281994253396988,7.9133334159851,0.0531877316534519,2.33999991416931,0.0,0.0,65.1800003051758,3.00131630897522,11.9546918869019,2.04045033454895,0.217442318797112,117.830833435059,17.9448986053467,2.14442944526672,1.00236427783966,1.9278998374939,1.0897,0.117647058823529,7.25142955780029,15.9959230422974,0.13725620508194,303.351715087891,0.0
InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,1.77655053138733,1.0,0.0459871962666512,11.9985513687134,0.271031081676483,0.0510310381650925,0.0320750139653683,0.321422666311264,3.04182171821594,0.0160375069826841,1.89999997615814,0.0,0.0,0.0,1.75576961040497,11.6391286849976,1.0050995349884,0.178326770663261,51.9807395935059,6.72603511810303,1.47436606884003,1.51036298274994,1.23841691017151,3.5133,0.1,11.5870513916016,34.9710578918457,0.469980090856552,375.516143798828,0.0
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.111803397536278,0.0,0.0597062893211842,11.9966878890991,0.174712151288986,0.0,0.0,0.262157827615738,0.0,0.0,1.46000003814697,0.0,0.0,44.0800018310547,0.0,5.17695713043213,0.0,0.552041709423065,41.1522445678711,5.46603488922119,0.0,0.577350258827209,0.0,0.5416,0.0,19.8405609130859,15.9979419708252,0.346942931413651,163.740005493164,0.0
InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,0.0,0.0,0.148061618208885,11.9966878890991,0.574009597301483,0.0,0.0,0.162293165922165,0.0,0.0,1.35000002384186,0.0,0.0,58.2799987792969,0.256140977144241,5.73975563049316,0.0645497217774391,0.427302539348602,79.5491790771484,7.42565584182739,0.0,0.0,0.0,-1.558,0.5,22.7075252532959,15.9979429244995,0.227306678891182,211.947647094727,0.0
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,0.0,0.0154656386002898,11.9886989593506,0.104618564248085,0.0,0.0,0.153757572174072,0.0,0.0,2.00999999046326,0.0,0.0,17.0699996948242,0.493239730596542,6.97365760803223,0.220622062683105,0.513765335083008,92.7380142211914,9.70365619659424,0.0,0.0,0.0,1.3176,0.333333333333333,27.5802917480469,16.0059242248535,0.245679840445518,327.736358642578,1.0
InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,2.91401886940002,0.0,0.239077046513557,11.9985237121582,1.70467555522919,3.69101715087891,1.21997487545013,0.239345327019691,4.0,3.18710446357727,2.00999999046326,0.0,0.0,12.5299997329712,10.0797109603882,15.5097017288208,8.34370040893555,0.291356205940247,83.4374618530273,13.1816558837891,17.6573753356934,2.89746475219727,29.6060199737549,4.4814,0.0,9.58360576629639,34.9739608764648,0.181461408734322,475.214538574219,0.0
InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,0.928559720516205,4.0,0.171662271022797,11.9985179901123,1.88300633430481,0.262891709804535,0.0555555559694767,0.171994179487228,17.8274536132812,0.0907718539237976,2.55999994277954,0.0,0.0,0.0,3.33669304847717,12.4378805160522,2.30640721321106,0.151251628994942,85.2712478637695,10.4256563186646,1.83879125118256,1.35512804985046,2.10089945793152,6.1879,0.105263157894737,10.6438302993774,34.9720077514648,0.206479996442795,507.389251708984,0.0
InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,0.762588500976562,2.0,0.0783550292253494,11.9962062835693,1.15602362155914,0.0897791907191277,0.0277777779847383,0.264180451631546,7.83986806869507,0.0379752777516842,2.23000001907349,1.0,0.0,83.0599975585938,3.76006984710693,12.058536529541,2.68220210075378,0.206293284893036,235.943344116211,30.1849327087402,2.18480658531189,1.69935870170593,2.49317145347595,1.9416,0.368421052631579,7.14399814605713,31.9720726013184,0.182953238487244,409.888214111328,3.0
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.16666667163372,0.0,0.115308277308941,11.9970207214355,0.333488494157791,0.0,0.0,0.220627307891846,1.0,0.0,1.67999994754791,0.0,0.0,12.5299997329712,0.333333343267441,5.21050453186035,0.0,0.910916030406952,40.3106651306152,8.47524166107178,0.0,0.288675129413605,0.0,0.4051,0.0,34.3210716247559,15.9974164962769,0.192297324538231,186.350967407227,0.0
InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,0.185892507433891,2.0,0.0532803535461426,11.9962491989136,0.554893732070923,0.117851130664349,0.0277777779847383,0.132882237434387,7.00378656387329,0.0309820845723152,2.45000004768372,0.0,0.0,9.22999954223633,1.53909397125244,8.6657886505127,0.928285896778107,0.454656660556793,162.610214233398,15.0344839096069,0.374536633491516,0.40824830532074,0.313606858253479,2.4237,0.272727272727273,13.6214075088501,15.9979438781738,0.0980195105075836,448.748992919922,0.0
InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.0,0.0,0.0994084030389786,11.789999961853,0.737764298915863,0.0,0.0,0.166555166244507,0.0,0.0,1.89999997615814,0.0,0.0,24.0599994659424,0.617799282073975,6.87429809570312,0.288675129413605,0.293639183044434,103.167327880859,13.118483543396,0.0,0.0,0.0,0.4526,0.714285714285714,2.94910001754761,14.0040798187256,0.163795292377472,348.292327880859,0.0
InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,2.38955235481262,10.0,0.0768610537052155,11.9961137771606,1.89847588539124,2.13546872138977,0.451509565114975,0.120890334248543,9.4207944869995,1.11588370800018,3.44000005722046,0.0,0.0,230.119995117188,10.8157520294189,14.961874961853,9.58610534667969,0.0916309207677841,343.520690917969,27.8825531005859,11.7946004867554,4.60733795166016,18.5774345397949,1.1088,0.0,2.91747069358826,16.0063915252686,0.0510170608758926,383.337371826172,4.0
InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,0.453576654195786,2.0,0.0547618344426155,11.9962186813354,0.759885251522064,0.107038088142872,0.0277777779847383,0.239302769303322,10.774712562561,0.0277777779847383,1.89999997615814,0.0,0.0,145.240005493164,2.44205474853516,8.71062088012695,1.28039717674255,0.144395083189011,164.473556518555,18.3141040802002,0.537046194076538,1.5618349313736,0.477456748485565,-2.5259,0.35,4.62212181091309,16.0000019073486,0.120889738202095,282.464752197266,2.0
InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,0.816502928733826,4.0,0.10263279825449,11.8500003814697,1.39452493190765,0.25,0.0555555559694767,0.370410561561584,15.5791988372803,0.0907718539237976,2.67000007629395,0.0,0.0,46.5299987792969,3.59878826141357,11.7646942138672,2.27206492424011,0.230252236127853,263.457763671875,19.0188980102539,1.81020605564117,1.66637456417084,2.07993912696838,3.7924,0.227272727272727,3.37702083587646,34.969856262207,0.188046604394913,630.13037109375,1.0
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.89687442779541,7.0,0.114723145961761,11.9985237121582,1.17746520042419,0.374108165502548,0.0448895953595638,0.144476056098938,12.614465713501,0.147867605090141,2.23000001907349,0.0,0.0,0.0,4.38945341110229,11.8445825576782,2.48529291152954,0.147448465228081,88.4813690185547,7.56603479385376,2.89048099517822,1.32092034816742,3.57990097999573,6.6206,0.0555555555555556,9.45716094970703,34.9729766845703,0.141034826636314,529.982238769531,0.0
InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,0.0,0.183508217334747,11.9948453903198,0.380196332931519,0.0,0.0,0.334104955196381,0.0,0.0,1.57000005245209,0.0,0.0,21.9400005340576,0.0,4.61493253707886,0.0,1.0,197.16926574707,6.12603521347046,0.0,0.0,0.0,0.1326,0.0,64.1179428100586,14.0080547332764,0.389146417379379,413.13427734375,0.0
InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.0,0.0,0.0559777691960335,11.9986352920532,0.174442306160927,0.0,0.0,0.22780342400074,0.0,0.0,1.67999994754791,0.0,0.0,0.0,0.377964466810226,6.49442768096924,0.0,0.547146081924438,37.8146858215332,5.88603496551514,0.0,0.0,0.0,1.7588,0.0,43.3073654174805,34.9693794250488,0.3219895362854,259.740264892578,0.0
InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.377964466810226,0.0,0.191417247056961,11.9888439178467,0.581591963768005,0.0,0.0,0.254010885953903,1.0,0.0,1.57000005245209,0.0,0.0,17.0699996948242,0.290386110544205,7.23200225830078,0.0,0.601967394351959,83.5492401123047,6.84403514862061,0.0,0.40824830532074,0.0,0.8126,0.25,31.2866115570068,34.9688529968262,0.286625176668167,321.837158203125,1.0
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.100000001490116,0.0,0.155226409435272,11.8999996185303,0.704656898975372,0.0721687823534012,0.079056940972805,0.384679168462753,0.0,0.0353553406894207,1.67999994754791,1.0,1.0,32.6699981689453,1.44792556762695,7.06577014923096,0.95886468887329,0.387785345315933,86.2894515991211,12.55006980896,0.207735031843185,0.20412415266037,0.182246178388596,1.0916,0.125,1.97587132453918,15.9949169158936,0.107013434171677,322.386016845703,1.0
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,2.00590062141418,0.0,0.123658768832684,11.8999996185303,0.968450129032135,2.00969266891479,1.13841998577118,0.398119509220123,0.0,3.33132171630859,1.57000005245209,3.0,0.0,50.9300003051758,7.19453144073486,11.133002281189,5.42447853088379,0.326152205467224,119.699783325195,25.3984832763672,6.78556060791016,1.02923774719238,7.15731143951416,0.622,0.230769230769231,0.230543419718742,31.9720726013184,0.157511442899704,370.490356445312,0.0
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,1.17739188671112,4.0,0.0637918934226036,11.9961700439453,1.24365901947021,0.23848395049572,0.0555555559694767,0.0896109864115715,15.3864774703979,0.0789166688919067,2.89000010490417,0.0,0.0,46.5299987792969,3.49818754196167,9.812894821167,1.88724064826965,0.226218432188034,190.137344360352,21.8785190582275,1.28462183475494,2.16528463363647,1.2650591135025,3.0521,0.227272727272727,1.76522970199585,34.9688529968262,0.182699471712112,492.942535400391,1.0
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,1.66731642381457e-10,11.998706817627,3.47518680499093e-10,0.0,0.0,0.341068267822266,0.0,0.0,1.57000005245209,0.0,0.0,0.0,0.0,5.86817216873169,0.0,0.631549954414368,26.2440891265869,3.69962096214294,0.0,0.0,0.0,1.3687,0.0,49.3531455993652,34.9693794250488,0.369666755199432,221.852035522461,0.0
InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.178756311535835,11.998706817627,0.393367171287537,0.0,0.0,0.263888984918594,0.0,0.0,1.57000005245209,0.0,0.0,0.0,0.0,5.83542585372925,0.0,0.790209472179413,29.3190689086914,5.88603496551514,0.0,0.0,0.0,1.2451,0.0,57.3295783996582,34.9693794250488,0.226532354950905,215.069152832031,0.0
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,0.0,0.175651431083679,11.9989070892334,0.395960748195648,0.0,0.0,0.283678501844406,0.0,0.0,1.57000005245209,0.0,0.0,0.0,0.0,6.99242544174194,0.0,0.74269026517868,29.8920955657959,6.75603485107422,0.0,0.0,0.0,1.4012,0.0,59.5255889892578,78.9185180664062,0.234540984034538,221.862640380859,0.0
InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,0.454462468624115,1.0,0.125139579176903,11.8500003814697,1.19040632247925,0.334931492805481,0.0887164399027824,0.284811824560165,8.36483192443848,0.0786565616726875,2.00999999046326,1.0,1.0,,2.61842560768127,9.4895658493042,1.76062476634979,0.190218016505241,130.752517700195,18.3141040802002,1.00985062122345,1.15082406997681,1.01169955730438,1.5889,0.222222222222222,5.83431720733643,15.9969272613525,0.114248722791672,310.464050292969,0.0
InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.262891709804535,2.0,0.0160205159336329,11.8500003814697,0.0996205732226372,0.16666667163372,0.0277777779847383,0.342674762010574,5.11154460906982,0.0438152849674225,2.11999988555908,0.0,0.0,26.0200004577637,1.04212951660156,7.77341508865356,0.670121014118195,0.50722873210907,65.9286346435547,9.17886257171631,0.335636228322983,0.577350258827209,0.258594483137131,1.5772,0.0,10.8159217834473,14.003077507019,0.208133935928345,278.651947021484,0.0
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.462910056114197,0.0,0.203043282032013,11.9986352920532,0.656946182250977,0.0,0.0,0.251734703779221,1.0,0.0,1.57000005245209,0.0,0.0,0.0,0.98780071735382,8.06100273132324,0.0,0.449470728635788,57.5291023254395,7.39924192428589,0.0,0.40824830532074,0.0,1.8525,0.25,30.2744369506836,34.9701538085938,0.199925646185875,315.930114746094,0.0
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.328532844781876,4.0,0.0585348941385746,11.8500003814697,0.79979681968689,0.284517794847488,0.0555555559694767,0.105834156274796,12.3619976043701,0.054755475372076,2.45000004768372,0.0,0.0,61.2700004577637,1.99590170383453,8.46330738067627,1.20782077312469,0.258128225803375,168.734970092773,13.7144842147827,0.456324309110641,0.98559856414795,0.496450453996658,2.6433,0.125,3.52857542037964,15.9949188232422,0.103372484445572,426.892517089844,0.0
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.096225045621395,1.0,1.25716148602351e-09,11.8500003814697,6.5561893691779e-09,0.0721687823534012,0.0320750139653683,0.361418008804321,3.96540641784668,0.0185185186564922,2.11999988555908,,0.0,17.0699996948242,0.935655236244202,7.6498818397522,0.531606316566467,0.507710754871368,62.0564994812012,7.51724195480347,0.14158596098423,0.20412415266037,0.100263215601444,1.4991,0.125,24.0453586578369,15.9949159622192,0.255588263273239,264.247833251953,
InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,2.90192461013794,0.0,0.260613977909088,11.9985313415527,1.83014309406281,2.1923816204071,0.590085685253143,0.298896223306656,2.0800838470459,2.27311015129089,1.67999994754791,0.0,0.0,0.0,9.730149269104,16.3920059204102,7.54607057571411,0.124163895845413,40.3997001647949,12.105655670166,20.5641345977783,2.72565174102783,33.6108856201172,5.3777,0.105263157894737,6.09553146362305,34.9759330749512,0.163230746984482,450.780578613281,0.0
InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,1.70344305038452,0.0,0.125356763601303,11.988395690918,1.7546546459198,1.03485023975372,0.368305385112762,0.22486138343811,22.7578048706055,0.773914039134979,3.54999995231628,0.0,0.0,43.3699989318848,7.97078561782837,12.5465898513794,6.85861444473267,0.189779549837112,280.495330810547,34.4417953491211,8.05725002288818,2.56876659393311,11.0749111175537,4.0633,0.0714285714285714,0.0972847118973732,16.0061473846436,0.166522175073624,528.461120605469,2.0
InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,0.283186197280884,3.0,0.0472290441393852,11.9984836578369,0.438045114278793,0.184195280075073,0.0144337564706802,0.190839037299156,4.24583578109741,0.0360260978341103,1.78999996185303,0.0,0.0,84.8099975585938,1.46000862121582,9.25635623931885,1.08458745479584,0.344647526741028,124.747833251953,15.8520698547363,0.562226474285126,0.78147441148758,0.506179809570312,1.4234,0.181818181818182,17.8930568695068,31.972677230835,0.219496220350266,345.802276611328,0.0
InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,0.795037984848022,0.0,0.214753717184067,11.8900003433228,3.93777322769165,0.0,0.0,0.344867736101151,10.8426628112793,0.0,3.54999995231628,0.0,0.0,54.5699996948242,6.38438177108765,8.89439105987549,3.74768924713135,0.132349222898483,516.855041503906,69.9395599365234,1.67810106277466,1.5391491651535,1.647620677948,8.7935,0.75,0.65206390619278,30.973762512207,0.212210521101952,716.762512207031,1.0
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.467173844575882,0.0,0.114733837544918,11.8900003433228,0.789774417877197,0.0,0.0,0.27524146437645,2.70160007476807,0.0,2.11999988555908,0.0,0.0,26.2999992370605,0.937087059020996,7.50366020202637,0.544130742549896,0.343967795372009,96.109519958496,18.178897857666,0.282820582389832,0.696923434734344,0.171958014369011,1.7617,0.555555555555556,5.45626735687256,15.9959182739258,0.289350479841232,301.252655029297,1.0
InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,3.93717741966248,0.0,0.248674765229225,11.9985313415527,1.72282218933105,2.29086518287659,0.594636619091034,0.30329817533493,0.0,2.39115405082703,1.78999996185303,0.0,0.0,0.0,9.7920207977295,15.9030141830444,6.67425060272217,0.130952432751656,68.9308929443359,12.778862953186,23.1522674560547,3.64054441452026,39.0488357543945,5.5064,0.0,5.30101585388184,34.9749450683594,0.19543331861496,463.226928710938,0.0
InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,2.99182367324829,0.0,0.185698881745338,11.9985313415527,1.3013299703598,2.45943522453308,0.810432255268097,0.282656073570251,3.14734530448914,2.47151970863342,1.67999994754791,0.0,0.0,0.0,9.79196166992188,15.8327598571777,7.46047782897949,0.13970097899437,62.6505432128906,9.9192419052124,17.654426574707,2.80291223526001,29.7396392822266,5.6828,0.0,7.44346570968628,34.9759330749512,0.191200703382492,528.153137207031,0.0
InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,0.288675129413605,0.0,0.000681301113218069,11.8500003814697,0.00634095259010792,0.606913268566132,0.127724334597588,0.259400516748428,13.1604700088501,0.159722223877907,2.67000007629395,0.0,0.0,12.8900003433228,2.41363930702209,9.76390075683594,1.79905605316162,0.372646331787109,104.140113830566,10.4988632202148,1.06618571281433,0.605498850345612,1.20681965351105,3.3211,0.0,4.39013624191284,14.003080368042,0.193317487835884,403.745544433594,0.0
InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,0.473445147275925,4.0,0.0975229665637016,11.8500003814697,0.976179838180542,0.256364077329636,0.0561312772333622,0.231528654694557,13.483832359314,0.0777263268828392,2.67000007629395,0.0,0.0,20.2299995422363,2.51403856277466,9.8032293319702,1.70614719390869,0.381714940071106,106.73600769043,12.4452772140503,0.890861690044403,0.89516818523407,1.0321387052536,3.6364,0.125,11.7730855941772,34.9688529968262,0.230868622660637,388.000915527344,0.0
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.308925569057465,3.0,0.0196875017136335,11.9934787750244,0.162514135241508,0.184195280075073,0.0240562614053488,0.288088828325272,5.85380077362061,0.0477660782635212,2.11999988555908,0.0,0.0,35.25,1.3852037191391,8.20251178741455,0.853774070739746,0.402958989143372,119.71215057373,13.2812767028809,0.529958724975586,0.6910440325737,0.466113746166229,1.5858,0.1,6.5297384262085,15.9949169158936,0.144185394048691,353.639373779297,0.0
InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,0.115470051765442,0.0,0.0363114215433598,11.988787651062,0.221396833658218,0.0,0.0,0.229265406727791,0.0,0.0,1.57000005245209,1.0,1.0,32.6699981689453,0.450156480073929,6.81088018417358,0.209353268146515,0.428994536399841,66.8963317871094,11.6836557388306,0.093883216381073,0.288675129413605,0.0272165518254042,0.0803,0.333333333333333,21.7101020812988,16.0059261322021,0.316717892885208,222.308654785156,1.0
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,0.0,0.145684495568275,11.9969358444214,0.482615292072296,0.0,0.0,0.352966368198395,0.0,0.0,1.78999996185303,0.0,0.0,9.22999954223633,0.82735025882721,5.7985143661499,0.510310351848602,0.874144494533539,65.2127227783203,10.6616563796997,0.0,0.0,0.0,0.7968,0.0,22.031759262085,15.9974174499512,0.129341155290604,255.99739074707,0.0
InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,0.456542521715164,2.0,0.0716941133141518,11.8500003814697,1.30122399330139,0.63146436214447,0.137000188231468,0.235812529921532,18.2539119720459,0.149133294820786,3.10999989509583,2.0,0.0,40.6199989318848,4.06157636642456,11.2287511825562,2.87698173522949,0.177294686436653,271.782958984375,26.4201393127441,1.6854362487793,1.07653844356537,2.15956854820251,3.9178,0.2,5.83176946640015,15.9959259033203,0.149024114012718,559.991455078125,2.0
InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,1.50568604469299,6.0,0.161026373505592,11.8500003814697,2.66341710090637,0.469878643751144,0.0661547183990479,0.24552021920681,18.0072765350342,0.158829405903816,2.23000001907349,0.0,0.0,166.960006713867,5.21145153045654,12.1747999191284,3.4562087059021,0.11506275087595,217.589019775391,32.0613136291504,2.79015517234802,4.316565990448,3.30403399467468,3.6541,0.129032258064516,3.60454201698303,31.9730739593506,0.120577126741409,572.309875488281,5.0
InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,0.425910323858261,0.0,0.0972569808363914,11.988697052002,1.10151839256287,0.243120849132538,0.0558150969445705,0.156350418925285,1.31037068367004,0.0539997443556786,1.35000002384186,1.0,1.59054148197174,17.0699996948242,1.61036562919617,8.86913108825684,1.02552545070648,0.186314940452576,154.563705444336,18.9028987884521,0.594139099121094,1.04433107376099,0.425063639879227,0.0689000000000001,0.230769230769231,1.1797970533371,16.0059280395508,0.139759227633476,363.756011962891,1.0
InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,0.238802030682564,2.0,0.0748704001307487,11.9962491989136,0.78243750333786,0.107038088142872,0.0277777779847383,0.144917264580727,8.42163562774658,0.027377737686038,2.33999991416931,0.0,0.0,29.4599990844727,1.68058359622955,8.90103912353516,0.937170565128326,0.356545984745026,115.741180419922,15.0344839096069,0.491834759712219,0.606493055820465,0.402675300836563,1.9146,0.25,9.47370529174805,15.9982604980469,0.196094557642937,339.261383056641,0.0
InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,0.540890634059906,2.0,0.086143396794796,11.8900003433228,1.31631326675415,0.107038088142872,0.0277777779847383,0.15808467566967,8.42557334899902,0.0335307456552982,2.33999991416931,0.0,0.0,53.1599998474121,2.10518312454224,9.11466121673584,1.30994391441345,0.198432177305222,220.854202270508,22.3889331817627,0.650233328342438,1.01474142074585,0.666209399700165,1.0488,0.375,9.22828388214111,15.9949188232422,0.16689071059227,476.661560058594,1.0
InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,0.321975260972977,4.0,0.0572646223008633,11.8900003433228,1.88173532485962,0.312285453081131,0.0548540242016315,0.125389009714127,11.9529457092285,0.0733043998479843,3.0,0.0,0.0,46.1500015258789,3.85796165466309,9.76204872131348,2.53094530105591,0.175373822450638,446.625457763672,42.3762092590332,1.02304577827454,0.666666686534882,1.18211340904236,3.7177,0.52,0.958933889865875,15.9989385604858,0.07382932305336,652.907653808594,0.0
InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,0.526099443435669,0.0,0.123413749039173,11.8900003433228,2.45340061187744,0.0,0.0,0.3262899518013,12.4563493728638,0.0,3.44000005722046,0.0,0.0,52.5999984741211,5.05840015411377,9.01786708831787,2.90082335472107,0.160772353410721,474.952423095703,51.6626930236816,1.02661406993866,0.98559856414795,0.912182211875916,6.06600000000001,0.76,1.69866585731506,15.9979372024536,0.13330814242363,650.839721679688,2.0
InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,0.622008442878723,6.0,0.0398733392357826,11.8500003814697,0.592006385326385,0.350732952356339,0.0481125228106976,0.160469397902489,15.0080585479736,0.0999465584754944,2.77999997138977,0.0,0.0,52.0400009155273,2.87293410301208,10.0765161514282,1.71052324771881,0.281612873077393,172.788177490234,16.1713123321533,1.19862878322601,1.27614235877991,1.42745113372803,3.1348,0.0588235294117647,5.3165717124939,14.0040884017944,0.115643985569477,458.761749267578,0.0
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0481125228106976,0.0,0.0333331599831581,11.789999961853,0.210810273885727,0.0,0.0,0.205326110124588,1.41421353816986,0.0,1.78999996185303,0.0,0.0,26.2999992370605,0.453263133764267,6.08470726013184,0.201184466481209,0.441959112882614,66.5271072387695,11.6196556091309,0.0580769516527653,0.288675129413605,0.0240562614053488,0.7355,0.5,2.24039578437805,15.9959173202515,0.403482526540756,245.697937011719,1.0
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.377964466810226,2.0,4.28324070655961e-10,11.9985628128052,1.97357907794071e-09,0.16666667163372,0.0277777779847383,0.443032085895538,5.65685415267944,0.0629940778017044,1.89999997615814,0.0,0.0,0.0,1.30749583244324,8.44905281066895,0.681525647640228,0.324440598487854,52.5464630126953,5.21282815933228,0.344206035137177,0.577350258827209,0.499412149190903,2.9934,0.0,23.0162525177002,34.9701538085938,0.180951297283173,349.296936035156,0.0
InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,0.0,0.0,0.0933504551649094,11.9989995956421,0.567953705787659,0.0,0.0,0.126879140734673,0.0,0.0,1.67999994754791,0.0,0.0,38.0499992370605,0.674667656421661,6.5732626914978,0.278838753700256,0.392471015453339,95.6270370483398,11.7984838485718,0.0,0.0,0.0,0.2498,0.6,8.23016834259033,14.1130781173706,0.203650787472725,306.096313476562,0.0
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.0833333358168602,1.0,,11.9939661026001,,0.102062076330185,0.0277777779847383,,2.82842707633972,0.0124225998297334,1.78999996185303,0.0,0.0,33.3699989318848,0.735937893390656,6.64411687850952,0.402544885873795,,,8.47524166107178,0.126366481184959,0.20412415266037,0.0248451996594667,0.7719,0.142857142857143,,16.0007247924805,,,0.0
InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,0.15811388194561,0.0,0.131857678294182,11.9963550567627,0.856168568134308,0.0,0.0,0.326511323451996,0.0,0.0,1.67999994754791,1.0,0.0,63.9300003051758,1.24868333339691,8.26262950897217,0.759674251079559,0.266599297523499,104.713340759277,18.3781051635742,0.387170821428299,0.20412415266037,0.212132036685944,-3.1518,0.666666666666667,9.35389232635498,15.9987030029297,0.141803056001663,224.978378295898,0.0
InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,0.0,0.0,0.0708532556891441,11.9985990524292,0.423481166362762,0.0,0.0,0.13253028690815,0.0,0.0,1.57000005245209,0.0,0.0,9.22999954223633,0.751585185527802,6.6621527671814,0.429388910531998,0.524487435817719,76.7107315063477,11.5016555786133,0.0,0.0,0.0,1.4806,0.666666666666667,5.45193433761597,34.9701538085938,0.100713536143303,354.280426025391,0.0
InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,0.692337870597839,8.0,0.0335822887718678,11.8999996185303,0.52659809589386,1.01781952381134,0.166238144040108,0.367334365844727,18.3096237182617,0.245645403862,2.77999997138977,0.0,0.0,74.2200012207031,4.50429058074951,10.6924905776978,3.43170738220215,0.170732736587524,246.081100463867,21.7404842376709,2.53753423690796,1.70031785964966,3.10514354705811,3.0064,0.0357142857142857,4.23990297317505,15.9999418258667,0.103427432477474,468.329376220703,1.0
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.300785630941391,2.0,7.99061695033743e-07,11.9989995956421,4.42927012045402e-06,0.131445854902267,0.0277777779847383,0.346050173044205,5.65685415267944,0.043919637799263,1.67999994754791,0.0,0.0,34.1399993896484,1.28942108154297,8.33725643157959,0.688795149326324,0.254386872053146,43.462028503418,6.048828125,0.335099399089813,0.788675129413605,0.335171967744827,2.7714,0.1,17.8931064605713,34.9688529968262,0.246834740042686,341.122863769531,2.0
InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,0.4915931224823,2.0,0.166754275560379,11.8500003814697,1.86074185371399,0.541706025600433,0.111510708928108,0.331220626831055,12.3981561660767,0.0945532098412514,2.67000007629395,0.0,0.0,65.1800003051758,3.18034100532532,12.5015048980713,2.31329822540283,0.204854264855385,165.808044433594,15.7584838867188,1.87801253795624,1.23125290870667,2.08670425415039,1.6855,0.0952380952380952,3.38956379890442,15.9959239959717,0.156459599733353,382.603790283203,0.0
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.311004221439362,2.0,0.00158510729670525,11.8500003814697,0.0128626255318522,0.310875236988068,0.0481125228106976,0.404162019491196,11.106315612793,0.0796118155121803,2.33999991416931,0.0,0.0,52.0400009155273,1.98952960968018,9.69633007049561,1.35858237743378,0.329637408256531,95.3670806884766,9.61207008361816,0.897791862487793,0.743570029735565,1.00145995616913,2.0042,0.0,7.14554643630981,14.0040845870972,0.135505944490433,335.122314453125,0.0
InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,0.35037836432457,4.0,,11.9989995956421,,0.474854648113251,0.111281804740429,,6.06319618225098,0.113859154284,1.35000002384186,0.0,0.458566069602966,144.710006713867,2.49326467514038,10.134165763855,1.73439431190491,0.339600324630737,131.960723876953,13.9912424087524,0.842595636844635,1.03745746612549,0.737662374973297,2.7477,0.222222222222222,3.81054401397705,31.9720726013184,0.258689552545547,357.782409667969,2.0
InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,0.586748540401459,0.0,0.0696922317147255,11.994402885437,0.793249487876892,0.368390560150146,0.0500000007450581,0.217968344688416,7.64750289916992,0.0781284347176552,1.78999996185303,2.0,0.872871577739716,,2.9039888381958,8.95776844024658,2.15783953666687,0.156540989875793,200.977386474609,26.0073127746582,1.12242066860199,1.56294882297516,1.01459801197052,-1.8507,0.2,7.41829442977905,15.9979333877563,0.118181943893433,318.850402832031,2.0
InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,0.316794484853745,3.0,0.0410214550793171,11.9962491989136,0.564378201961517,0.164266422390938,0.0240562614053488,0.123576857149601,7.18844223022461,0.0344681032001972,2.11999988555908,0.0,0.0,67.8399963378906,1.58411419391632,8.71209526062012,1.07918167114258,0.259790599346161,154.157989501953,17.8808975219727,0.557734251022339,1.01474142074585,0.544049918651581,2.2754,0.214285714285714,7.92383766174316,15.9982624053955,0.163485750555992,365.495239257812,0.0
InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.244108095765114,3.0,0.00728201493620872,11.8500003814697,0.0456333644688129,0.20412415266037,0.0240562614053488,0.355387598276138,5.85380077362061,0.0385360643267632,1.78999996185303,0.0,0.0,72.2699966430664,1.05158722400665,7.89214658737183,0.572996973991394,0.339764535427094,66.3910217285156,7.42565584182739,0.306271016597748,0.760079681873322,0.298112750053406,0.5566,0.0,10.5856628417969,15.9949169158936,0.206305131316185,227.30158996582,0.0
InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.192386731505394,3.0,0.016303850337863,11.8500003814697,0.103420779109001,0.330230087041855,0.0580769516527653,0.280765503644943,6.89817905426025,0.058547168970108,1.89999997615814,0.0,0.0,0.0,1.35615253448486,7.54720163345337,0.885225236415863,0.344112575054169,70.486701965332,10.3912420272827,0.418364018201828,0.622008442878723,0.357420712709427,1.1209,0.0,12.0735197067261,15.996919631958,0.207999840378761,203.448654174805,0.0
InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.235702261328697,3.0,0.0585163421928883,11.8500003814697,0.56286609172821,0.310301214456558,0.0580769516527653,0.169143885374069,8.83114051818848,0.0647992268204689,2.33999991416931,0.0,0.0,18.4599990844727,1.81702029705048,8.81363296508789,1.23458707332611,0.321401596069336,136.619003295898,14.7640695571899,0.592117011547089,0.537457466125488,0.54393869638443,2.1438,0.153846153846154,10.5078191757202,15.9959192276001,0.162219822406769,385.074554443359,0.0
InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,1.1253889799118,3.0,0.0107175651937723,11.9989995956421,0.0869353488087654,0.244929805397987,0.0735306888818741,0.313313722610474,5.85380077362061,0.0750136449933052,1.67999994754791,0.0,0.0,69.3899993896484,5.09321546554565,8.158766746521,3.88431334495544,0.358369529247284,74.3129959106445,11.2576560974121,2.76216554641724,1.46423423290253,2.30330276489258,1.7088,0.166666666666667,4.21506023406982,16.0169315338135,0.132277294993401,330.899963378906,2.0
InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.262891709804535,1.0,0.000864120083861053,11.8500003814697,0.00693851942196488,0.282117545604706,0.0518340393900871,0.286337852478027,10.6178750991821,0.0737416818737984,2.45000004768372,0.0,0.0,26.0200004577637,1.773521900177,9.15949249267578,1.20779895782471,0.431352555751801,85.8739166259766,9.17886257171631,0.609116733074188,0.622008442878723,0.679712653160095,2.422,0.0,9.10904121398926,14.0030794143677,0.177004963159561,346.363311767578,0.0
InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,0.179558381438255,1.0,0.0564899146556854,11.9967775344849,0.362088769674301,0.294627815485001,0.087630569934845,0.242011830210686,6.08555364608765,0.0826685503125191,2.23000001907349,0.0,0.0,12.5299997329712,1.3380241394043,8.1713809967041,0.860139191150665,0.538754999637604,69.9866180419922,10.6616563796997,0.331264495849609,0.333333343267441,0.273924201726913,1.7579,0.1,16.6166114807129,15.9974184036255,0.156108051538467,291.929321289062,0.0
InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,1.42802200620018e-10,11.9978256225586,2.70160560589261e-10,0.0,0.0,0.325149148702621,0.0,0.0,1.57000005245209,0.0,0.0,0.0,0.0,3.85553574562073,0.0,0.752966582775116,25.8336048126221,4.48262119293213,0.0,0.0,0.0,1.0994,0.0,39.7879486083984,19.0001316070557,0.329684108495712,152.387893676758,0.0
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,2.86690592765808,4.0,0.0914362967014313,11.8900003433228,1.0857105255127,0.16666667163372,0.020833333954215,0.302312433719635,5.11154460906982,0.050983615219593,3.0,0.0,0.0,20.2299995422363,2.8702826499939,10.7237062454224,1.92223536968231,0.3845494389534,278.441436767578,26.236967086792,3.04190325737,3.44887828826904,4.01235008239746,4.2956,0.125,2.55170679092407,15.9949188232422,0.232796147465706,599.707702636719,0.0
InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,0.864859580993652,2.0,0.00861187744885683,11.8500003814697,0.155375063419342,0.775404095649719,0.141901090741158,0.199968203902245,39.3146438598633,0.263590276241302,3.88000011444092,0.0,0.0,34.1399993896484,5.9295802116394,12.4715404510498,4.77788686752319,0.212748482823372,208.476989746094,17.2208976745605,3.74004077911377,1.69578456878662,5.36875486373901,5.2626,0.0,7.14336681365967,15.9959268569946,0.126797273755074,530.891540527344,2.0
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,0.20412415266037,0.0,0.07172791659832,11.9962921142578,0.613188445568085,0.0,0.0,0.240736812353134,3.49413561820984,0.0,2.23000001907349,0.0,0.0,20.2299995422363,1.8014749288559,8.34881782531738,0.917309939861298,0.525565028190613,139.774169921875,19.6777267456055,0.402236461639404,0.20412415266037,0.249767690896988,2.1951,0.625,13.7850637435913,15.9979429244995,0.278763711452484,359.979431152344,0.0
InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,0.637149393558502,1.0,0.168719753623009,11.8500003814697,2.16059422492981,0.464726060628891,0.146298781037331,0.246121361851692,12.2722549438477,0.186105743050575,2.55999994277954,1.0,1.44224953651428,62.7700004577637,3.92032742500305,11.6757907867432,2.98904967308044,0.197721540927887,225.960098266602,25.8241405487061,2.19773721694946,1.24098742008209,2.86741495132446,1.5216,0.0909090909090909,6.66696786880493,15.9949207305908,0.12494046241045,472.828460693359,0.0
InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,0.0559016987681389,0.0,0.0433515720069408,11.9969720840454,0.148822367191315,0.0,0.0,0.25727516412735,0.0,0.0,1.12999999523163,0.0,0.0,82.129997253418,0.136718511581421,5.55325508117676,0.0,0.316656291484833,43.8840026855469,4.14603519439697,0.0,0.40824830532074,0.0,-1.0575,0.25,9.07211971282959,15.9979429244995,0.208636328577995,147.848587036133,0.0
InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,0.371785014867783,2.0,0.0310302451252937,11.996711730957,0.504258215427399,0.353553384542465,0.0758903026580811,0.175606042146683,10.8086843490601,0.0782360136508942,2.33999991416931,0.0,0.0,43.5200004577637,2.14869022369385,8.2209587097168,1.22457730770111,0.239195823669434,233.697387695312,22.9688987731934,0.359042286872864,0.81649661064148,0.391287118196487,1.2418,0.333333333333333,9.00549793243408,15.9989681243896,0.0680282711982727,467.506134033203,0.0
InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,0.105409257113934,0.0,0.147259965538979,11.9888429641724,0.592812418937683,0.0,0.0,0.324135959148407,0.0,0.0,1.46000003814697,1.0,0.0,46.3300018310547,0.500542044639587,6.63375473022461,0.0745356008410454,0.361595064401627,59.3075828552246,9.70365619659424,0.0430331490933895,0.288675129413605,0.0,-0.6616,0.4,16.0851898193359,16.0059242248535,0.258777588605881,207.995162963867,1.0
InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,1.17948949337006,2.0,0.0791675299406052,11.9989995956421,0.980120241641998,0.230348020792007,0.0486111119389534,0.309771597385406,12.1917543411255,0.0879636183381081,2.00999999046326,0.0,0.0,111.059997558594,4.41410636901855,12.8143854141235,2.95358514785767,0.155511260032654,180.724533081055,26.5036907196045,2.94812321662903,2.9243700504303,3.5958423614502,3.4424,0.15,0.989319920539856,31.9751644134521,0.165305271744728,377.784271240234,4.0
InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,2.48497605323792,4.0,0.156951710581779,11.9985179901123,1.69137108325958,0.262891709804535,0.0555555559694767,0.208799436688423,15.6241292953491,0.095069095492363,2.45000004768372,0.0,0.0,0.0,3.8926100730896,13.3603820800781,2.88878059387207,0.124397866427898,106.383750915527,11.9388628005981,3.64608716964722,2.37293410301208,4.33341360092163,6.4955,0.15,9.0042028427124,34.9729804992676,0.265073329210281,556.985656738281,0.0
InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.454568654298782,0.0,6.94885884944263e-11,11.998706817627,1.6871992691847e-10,0.0,0.0,0.390500634908676,0.0,0.0,1.46000003814697,0.0,0.0,0.0,0.0,7.83088684082031,0.0,0.398324877023697,18.8829956054688,3.0264139175415,0.0,0.577350258827209,0.0,1.9352,0.0,28.6581439971924,34.9701538085938,0.589040040969849,244.913909912109,0.0
InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.416653126478195,3.0,0.0166922993957996,11.9935121536255,0.100574187934399,0.20412415266037,0.0240562614053488,0.399971067905426,5.85380077362061,0.0652223899960518,2.00999999046326,0.0,0.0,26.0200004577637,1.47638130187988,8.62907695770264,0.791878700256348,0.490968286991119,83.024543762207,8.50565624237061,0.5552698969841,0.760079681873322,0.69042432308197,2.2306,0.0,9.16777324676514,34.9688529968262,0.201653018593788,351.144866943359,0.0
InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,0.492514550685883,4.0,0.127307206392288,11.8500003814697,1.7763592004776,0.262891709804535,0.0555555559694767,0.160527423024178,21.1690063476562,0.0526229776442051,3.22000002861023,0.0,0.0,40.4599990844727,3.50291633605957,11.5337781906128,2.50871586799622,0.266177982091904,250.930847167969,21.8641395568848,1.74711382389069,1.18284916877747,2.00142669677734,4.8286,0.19047619047619,13.334005355835,15.9959239959717,0.160849094390869,475.164154052734,0.0
InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,0.117851130664349,1.0,0.0692156851291656,11.8500003814697,0.620796322822571,0.0721687823534012,0.0320750139653683,0.142763271927834,4.44554471969604,0.0226804614067078,2.11999988555908,0.0,0.0,38.0499992370605,1.40083742141724,8.53838157653809,0.86118358373642,0.303148508071899,106.968223571777,11.7984838485718,0.255742847919464,0.20412415266037,0.218446180224419,0.6924,0.3,6.30349349975586,14.0040817260742,0.15732116997242,351.476593017578,0.0
InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.431473314762115,2.0,0.0105408858507872,11.8500003814697,0.110668979585171,0.666987478733063,0.114389039576054,0.253870844841003,9.65257549285889,0.155846387147903,2.23000001907349,1.0,0.63245552778244,52.0099983215332,2.7032482624054,10.1422071456909,1.87449431419373,0.241165667772293,151.707794189453,14.8920698165894,1.38907468318939,1.00306725502014,1.59772276878357,1.5341,0.0,8.87864398956299,14.0060968399048,0.164234414696693,391.862274169922,0.0
InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,0.270859599113464,0.0,,15.9933319091797,,0.0,0.0,,0.0,0.0,0.910000026226044,0.0,0.0,82.9800033569336,0.0,6.1619930267334,0.0,,,8.66241359710693,0.0,2.0,0.0,0.428,0.0,,31.972827911377,,,2.0
InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,0.115470051765442,0.0,0.0387655980885029,11.9886617660522,0.451201587915421,0.0,0.0,0.102643482387066,0.0,0.0,1.89999997615814,1.0,1.0,32.6699981689453,1.10311305522919,7.23639535903931,0.509152948856354,0.346268653869629,168.009552001953,18.24289894104,0.0743570029735565,0.288675129413605,0.0525783412158489,1.2506,0.555555555555556,15.640082359314,16.0059261322021,0.255643248558044,347.775909423828,1.0
InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,1.39211881160736,0.0,0.118060410022736,11.9932918548584,2.8166184425354,0.0,0.0,0.174786508083344,12.0357456207275,0.0,2.55999994277954,0.0,0.0,176.740005493164,4.06349086761475,10.5796794891357,2.74918270111084,0.103633172810078,530.175476074219,46.4598655700684,1.58059680461884,2.64185523986816,1.68951714038849,2.536,0.517241379310345,1.53470468521118,15.9979467391968,0.0652237832546234,627.062622070312,1.0
InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,1.08231937885284,4.0,0.139778479933739,11.9985179901123,1.48657929897308,0.262891709804535,0.0555555559694767,0.211383685469627,17.8274536132812,0.095069095492363,2.55999994277954,0.0,0.0,0.0,3.71812534332275,12.3823804855347,2.65753102302551,0.145009070634842,173.250076293945,12.6120700836182,2.2754955291748,1.35512804985046,2.61753058433533,5.929,0.157894736842105,7.59022760391235,34.9720077514648,0.171152427792549,613.178527832031,0.0
InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,2.46805334091187,4.0,0.143044710159302,11.9985179901123,1.51497852802277,0.25,0.0555555559694767,0.245154917240143,12.3619976043701,0.0907718539237976,2.33999991416931,0.0,0.0,20.2299995422363,4.25868463516235,13.8308811187744,2.78280520439148,0.277961194515228,86.8379287719727,11.9388628005981,4.27517080307007,2.65470051765442,5.03488159179688,5.5995,0.142857142857143,3.54637670516968,34.9729804992676,0.225426197052002,481.608062744141,
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.193169504404068,0.0,0.174427658319473,11.9989995956421,0.926070034503937,0.0,0.0,0.263679891824722,0.0,0.0,0.800000011920929,1.0,2.37841415405273,102.690002441406,0.643270075321198,7.2362585067749,0.199653878808022,0.328821033239365,47.4065284729004,7.68003511428833,0.147634759545326,0.879652798175812,0.0991049334406853,-0.1611,0.444444444444444,8.87107467651367,16.0169334411621,0.231578692793846,290.715942382812,3.0
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.378565520048141,0.0,0.118957713246346,11.9985513687134,1.08157813549042,0.174230858683586,0.0433229357004166,0.367922842502594,0.0,0.0699819251894951,1.46000003814697,1.0,0.5,51.3800010681152,2.88193941116333,8.28582668304443,2.16484761238098,0.222961068153381,138.818222045898,30.232105255127,1.35477447509766,0.946923434734344,1.61784827709198,1.8219,0.357142857142857,4.52097082138062,34.970157623291,0.242115512490273,409.435241699219,1.0
InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,0.448718994855881,1.0,0.0365907028317451,11.8500003814697,0.415616452693939,0.731359124183655,0.136147990822792,0.371186882257462,16.0852966308594,0.220315843820572,2.77999997138977,0.0,0.0,,3.11265015602112,10.4951543807983,2.41198134422302,0.323779463768005,166.871109008789,16.6248989105225,1.78581929206848,0.969088971614838,2.25187015533447,3.3966,0.0555555555555556,7.08531665802002,14.0040884017944,0.132862970232964,459.930633544922,0.0
InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,0.483709126710892,2.0,0.0806017443537712,,0.799616992473602,0.322104275226593,0.0621898733079433,0.299141585826874,2.94168281555176,0.0674257501959801,1.01999998092651,0.0,0.81649661064148,,1.92536985874176,,1.20938873291016,0.162312388420105,105.891220092773,26.275276184082,0.86339420080185,2.4018611907959,0.69110518693924,1.6086,0.3125,0.200780764222145,,0.232512667775154,270.699127197266,3.0
InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,0.962798416614532,6.0,0.0810400992631912,11.9966526031494,1.82321226596832,0.422605067491531,0.0709505453705788,0.0851913169026375,17.8811626434326,0.132178902626038,2.77999997138977,0.0,0.0,116.419998168945,4.77017259597778,10.5890645980835,3.36330151557922,0.135113060474396,239.533264160156,25.2497253417969,2.40507578849792,2.27563285827637,3.11953163146973,1.8128,0.166666666666667,2.46648240089417,34.9688529968262,0.11162219196558,449.181060791016,2.0
InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,1.62704074382782,2.0,0.0887331068515778,11.9985160827637,1.32890629768372,0.100592233240604,0.0277777779847383,0.234799459576607,7.09485530853271,0.0252291187644005,2.45000004768372,0.0,0.0,63.9700012207031,3.33365607261658,9.65967178344727,2.01282811164856,0.204955026507378,216.486083984375,35.6897621154785,1.62129259109497,2.29183745384216,1.37304413318634,4.4678,0.428571428571429,2.83088994026184,34.9693794250488,0.182491928339005,500.858367919922,1.0
InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,0.141421362757683,3.0,0.0544435009360313,11.8500003814697,0.655569076538086,0.0,0.0,0.293773114681244,4.65844440460205,0.0,1.35000002384186,1.0,2.17434787750244,32.6699981689453,0.597033798694611,11.2368860244751,0.0577350258827209,0.14729805290699,181.40071105957,24.3476905822754,0.0577350258827209,0.288675129413605,0.0,1.669,0.142857142857143,0.490226298570633,31.9720726013184,0.0990271121263504,450.3173828125,2.0
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.096225045621395,1.0,2.14929567476929e-08,11.8500003814697,1.33424180148722e-07,0.0721687823534012,0.0320750139653683,0.29489141702652,3.96540641784668,0.0185185186564922,2.33999991416931,0.0,0.0,0.0,1.03527474403381,8.29837989807129,0.589121699333191,0.20497927069664,75.0059356689453,8.74565601348877,0.174792468547821,0.20412415266037,0.119434997439384,2.3296,0.125,9.71460723876953,12.1500825881958,0.130218967795372,358.068542480469,0.0
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0745356008410454,0.0,0.11072039604187,11.9999990463257,0.223235890269279,0.0,0.0,0.272218555212021,0.0,0.0,1.24000000953674,0.0,0.0,34.1399993896484,0.0,3.71501851081848,0.0,0.5,21.0059852600098,4.53562116622925,0.0,0.577350258827209,0.0,0.4161,0.0,26.3144702911377,16.0168685913086,0.333176523447037,206.345825195312,2.0
InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,0.335922211408615,4.0,,11.9989995956421,,0.474854648113251,0.107108667492867,,6.43187379837036,0.114507332444191,1.46000003814697,0.0,0.338061690330505,132.679992675781,2.43306875228882,9.89373207092285,1.69454097747803,,,13.5580348968506,0.831232190132141,1.03745746612549,0.710414528846741,3.0523,0.176470588235294,,31.9720726013184,,,2.0
InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.0,0.0,0.104195281863213,11.9989995956421,0.352221637964249,0.0,0.0,0.262680679559708,0.0,0.0,1.46000003814697,0.0,0.0,38.0499992370605,0.20412415266037,5.50450658798218,0.0,0.465259522199631,50.0672264099121,7.42565584182739,0.0,0.0,0.0,-0.5304,0.333333333333333,15.2514657974243,14.113076210022,0.241393774747849,206.761962890625,0.0
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.343221783638,3.0,0.00258109043352306,11.8500003814697,0.015774417668581,0.20412415266037,0.0240562614053488,0.369959205389023,5.85380077362061,0.0550550147891045,1.78999996185303,0.0,0.0,52.0400009155273,1.3642612695694,8.88063430786133,0.679777145385742,0.363095372915268,74.3505859375,6.75244903564453,0.458181768655777,0.760079681873322,0.517970085144043,1.5044,0.0,7.79595613479614,34.9688529968262,0.149083182215691,316.246185302734,0.0
InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,0.117851130664349,0.0,0.0733686685562134,11.9985628128052,0.646281898021698,0.0,0.0,0.312944024801254,2.80488777160645,0.0,1.46000003814697,0.0,0.0,27.6900005340576,1.495081782341,8.30350685119629,0.941751778125763,0.238945618271828,83.6575469970703,19.0332775115967,0.250215739011765,0.20412415266037,0.230193644762039,1.9937,0.727272727272727,2.81042385101318,34.9710578918457,0.0990718379616737,395.804473876953,0.0
InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,0.305901706218719,2.0,0.0575695969164371,11.9962921142578,0.501185595989227,0.142258897423744,0.0277777779847383,0.179418817162514,6.29469060897827,0.0416666679084301,2.00999999046326,0.0,0.0,56.1100006103516,1.31430613994598,8.52332019805908,0.773613035678864,0.300135612487793,112.068870544434,11.5920696258545,0.347525507211685,0.901047587394714,0.360471665859222,1.8997,0.181818181818182,9.30825138092041,15.9979438781738,0.197282612323761,303.441955566406,0.0
InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,0.291330099105835,4.0,0.00676797889173031,11.8500003814697,0.115851409733295,0.236435204744339,0.0561312772333622,0.184473738074303,9.66111278533936,0.0488124862313271,2.45000004768372,0.0,0.0,59.9700012207031,2.25419449806213,8.78825092315674,1.37216150760651,0.272582799196243,188.549560546875,16.787691116333,0.570058226585388,0.810617208480835,0.545248508453369,3.6928,0.166666666666667,3.60972476005554,15.9949197769165,0.097555711865425,495.451171875,0.0
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,0.0,0.145248964428902,11.998706817627,0.451064944267273,0.0,0.0,0.216245055198669,0.0,0.0,1.35000002384186,0.0,0.0,9.22999954223633,0.462910056114197,6.16513395309448,0.262445330619812,0.542313277721405,56.8595848083496,7.12882804870605,0.0,0.0,0.0,1.3956,0.5,14.8730220794678,34.9701538085938,0.240013495087624,309.703399658203,0.0
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.134364366531372,1.0,0.0406556501984596,11.8500003814697,0.292774260044098,0.0589255653321743,0.0248451996594667,0.212473332881927,4.29827976226807,0.0124225998297334,1.67999994754791,0.0,0.0,68.0100021362305,1.07360363006592,8.39600563049316,0.586622178554535,0.258414387702942,88.8285293579102,8.61044883728027,0.250304788351059,0.402368932962418,0.180872112512589,-0.3149,0.2,10.0381517410278,15.9949178695679,0.230724766850471,271.577423095703,1.0
InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,0.78515750169754,4.0,0.0712701007723808,11.9932527542114,1.79713726043701,0.22488921880722,0.0919278040528297,0.214951232075691,29.4478054046631,0.0573041327297688,4.09999990463257,1.0,0.0,12.4700002670288,4.7902660369873,12.8652935028076,3.34842014312744,0.212925404310226,456.647766113281,35.5990028381348,1.96607422828674,1.35956633090973,2.39179992675781,4.579,0.266666666666667,2.21937775611877,15.9949216842651,0.0467898212373257,764.865051269531,0.0
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,3.38643431663513,0.0,0.284953147172928,11.998706817627,1.01574110984802,0.0,0.0,0.284954994916916,0.0,0.0,1.01999998092651,0.0,0.0,0.0,2.89285707473755,12.6744661331177,0.0,0.16666667163372,0.0,2.51999998092651,2.47959184646606,2.5,0.0,3.7268,0.142857142857143,8.5507173538208,34.9739570617676,0.5,305.882202148438,0.0
InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,0.396617084741592,2.0,0.0740446969866753,11.9989995956421,0.794987857341766,0.323895931243896,0.106834717094898,0.210209310054779,9.28654956817627,0.114541046321392,1.67999994754791,0.0,0.288675129413605,125.0,2.77505731582642,10.1661405563354,1.85767018795013,0.20823435485363,115.802047729492,15.9944839477539,0.959335803985596,1.03745746612549,0.891325294971466,2.5271,0.176470588235294,0.509039640426636,31.9720726013184,0.104883171617985,431.576751708984,2.0
InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.5,6.0,0.0354114882647991,11.8500003814697,0.500986218452454,0.350732952356339,0.0481125228106976,0.15821085870266,15.0080585479736,0.0796118155121803,2.33999991416931,0.0,0.0,104.080001831055,2.50690865516663,10.0137023925781,1.50863575935364,0.201304972171783,165.865463256836,12.6648979187012,0.945904433727264,1.27614235877991,1.09223628044128,1.6824,0.0588235294117647,4.2866096496582,14.0060987472534,0.0829052925109863,406.454437255859,0.0
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,1.4578629732132,0.0,0.225775614380836,11.9998188018799,0.479559868574142,0.0,0.0,0.381421267986298,0.0,0.0,1.24000000953674,0.0,0.0,0.0,0.0,9.64176177978516,0.0,0.36738058924675,5.68611478805542,3.22320699691772,0.0,0.577350258827209,0.0,2.1425,0.0,24.4497299194336,78.9185180664062,0.710292398929596,232.009658813477,0.0
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.160743087530136,2.0,0.0310428943485022,11.9989995956421,0.214717879891396,0.107038088142872,0.0277777779847383,0.391173899173737,4.29827976226807,0.0237628296017647,1.78999996185303,0.0,0.0,43.3699989318848,1.28186655044556,7.89644336700439,0.780607521533966,0.445908278226852,80.7423400878906,10.8244485855103,0.409329682588577,0.636082768440247,0.345112711191177,2.1266,0.181818181818182,5.46055316925049,16.0169315338135,0.201315388083458,363.753234863281,2.0
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.142258897423744,2.0,0.0148865655064583,11.9935121536255,0.0995612218976021,0.142258897423744,0.0277777779847383,0.378554910421371,4.29827976226807,0.027377737686038,2.00999999046326,0.0,0.0,35.25,1.13892531394958,7.8891978263855,0.666426181793213,0.413690388202667,85.0205001831055,11.0948629379272,0.317625373601913,0.402368932962418,0.233439296483994,1.2774,0.111111111111111,5.43124055862427,15.9949169158936,0.148024991154671,303.190093994141,0.0
InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,0.212310209870338,2.0,0.002224110532552,11.996319770813,0.0186824221163988,0.107038088142872,0.0277777779847383,0.199113950133324,7.06555128097534,0.0277777779847383,1.78999996185303,0.0,0.0,75.3499984741211,1.29851746559143,8.10157012939453,0.709029912948608,0.259614020586014,75.1845932006836,8.3836555480957,0.320082038640976,0.70412415266037,0.260942578315735,-0.6643,0.181818181818182,7.29739713668823,15.9982604980469,0.230241656303406,225.505981445312,1.0
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,2.91572594642639,0.0,0.333323657512665,11.999472618103,0.813430368900299,0.0,0.0,0.333334237337112,0.0,0.0,1.12999999523163,0.0,0.0,0.0,0.0,10.4394407272339,0.0,0.25,4.11124324798584,1.67999994754791,0.0,2.0,0.0,2.5529,0.0,18.6903820037842,34.9720077514648,1.0,285.407409667969,0.0
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,0.0,0.167806342244148,11.9969358444214,0.60212504863739,0.0,0.0416666679084301,0.29441037774086,0.0,0.0,1.67999994754791,0.0,0.0,18.4599990844727,0.744016945362091,5.4162769317627,0.439826399087906,0.5,50.8120002746582,12.5776557922363,0.0,0.0,0.0,0.0332,0.0,11.1637153625488,15.9977836608887,0.093886747956276,204.203659057617,0.0
InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,0.593818306922913,4.0,0.0531916171312332,11.9966630935669,0.785790920257568,0.182469829916954,0.020833333954215,0.34433388710022,19.1938896179199,0.0410786978900433,2.89000010490417,0.0,0.0,,3.8482723236084,10.3780612945557,2.60223650932312,0.186586499214172,254.398864746094,27.8825531005859,1.20248794555664,1.60959541797638,1.29132580757141,3.5796,0.0,6.45623254776001,15.9997510910034,0.152121692895889,423.337982177734,2.0
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.660660147666931,6.0,0.000727261474821717,11.9985237121582,0.0095461243763566,0.350732952356339,0.0481125228106976,0.166262373328209,15.0080585479736,0.106388509273529,2.33999991416931,0.0,0.0,52.0400009155273,2.98888921737671,10.3384552001953,1.7744802236557,0.264956295490265,100.131912231445,10.4520702362061,1.27869057655334,1.27614235877991,1.53364551067352,3.8248,0.0588235294117647,5.32206010818481,34.970157623291,0.10936301201582,433.977935791016,0.0
InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.696422219276428,0.0,0.11249877512455,11.994402885437,1.08303356170654,0.713029801845551,0.20159113407135,0.231761917471886,9.28120708465576,0.365496009588242,2.23000001907349,1.0,1.0,53.7000007629395,4.12279510498047,10.248104095459,3.3086109161377,0.225942447781563,156.019256591797,25.1641407012939,2.4375958442688,1.09929239749908,3.32194495201111,1.6035,0.0,0.479127943515778,14.0089273452759,0.143753379583359,378.118011474609,0.0
InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,0.622008442878723,0.0,1.29280650185137e-07,11.8500003814697,2.29557804232172e-06,0.671063303947449,0.118055552244186,0.190948888659477,33.9523429870605,0.20096743106842,3.88000011444092,0.0,0.0,0.0,4.60851097106934,11.0158023834229,3.50982856750488,0.0701382607221603,161.486267089844,15.3048982620239,2.2973108291626,1.21099770069122,3.02507972717285,6.2994,0.0,1.22860479354858,12.1503047943115,0.0722237750887871,552.595642089844,0.0
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,2.5250928401947,0.0,0.240105554461479,11.9998188018799,0.523782789707184,0.0,0.0,0.362164467573166,0.0,0.0,1.24000000953674,0.0,0.0,0.0,0.0,10.7978801727295,0.0,0.406662255525589,6.00764131546021,4.09320688247681,0.0,0.577350258827209,0.0,2.2986,0.0,26.4916324615479,78.91943359375,0.706184029579163,234.43798828125,0.0
InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,0.500499069690704,6.0,0.0277391280978918,11.8999996185303,0.309584677219391,0.462436646223068,0.0637375190854073,0.271184533834457,16.0331611633301,0.116054050624371,2.55999994277954,0.0,0.0,74.5999984741211,3.02830338478088,10.1118154525757,2.20604062080383,0.22842188179493,117.799476623535,10.6616563796997,1.68299055099487,1.35069239139557,2.10549235343933,1.8732,0.0,5.78962469100952,15.9979286193848,0.138346612453461,289.432250976562,2.0
InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,0.0,0.0,2.30795809130768e-08,11.9966878890991,1.35002252932281e-07,0.0,0.0,0.0828764736652374,0.0,0.0,1.24000000953674,0.0,0.0,65.1800003051758,0.169946223497391,5.16938781738281,0.0596284791827202,0.363286316394806,59.3846397399902,5.69282817840576,0.0,0.0,0.0,0.074,0.2,12.9428224563599,15.9982585906982,0.227760478854179,149.415130615234,0.0
InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,0.8254514336586,4.0,0.0626068860292435,11.9933195114136,1.29235541820526,0.19245009124279,0.0555555559694767,0.13348962366581,15.6241292953491,0.0526229776442051,3.0,2.0,0.0,30.3299999237061,3.34475517272949,10.0454006195068,2.01914501190186,0.235096111893654,273.625152587891,26.9173469543457,1.38528668880463,1.52578341960907,1.30079197883606,3.2348,0.19047619047619,6.95184850692749,14.0095205307007,0.147186368703842,577.32470703125,0.0
InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,0.242576986551285,2.0,0.033946804702282,11.9962491989136,0.497464776039124,0.117851130664349,0.0277777779847383,0.0830139592289925,6.74402570724487,0.0237628296017647,2.23000001907349,0.0,0.0,41.8199996948242,1.43862783908844,8.43958759307861,0.970399975776672,0.319197446107864,148.131378173828,17.4476909637451,0.388213247060776,0.81649661064148,0.347315818071365,2.6932,0.230769230769231,8.04498672485352,15.9982614517212,0.200870364904404,366.512969970703,0.0
InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,0.624633312225342,2.0,0.0871891006827354,11.8999996185303,0.782086968421936,0.691662490367889,0.163430035114288,0.250173687934875,10.8581981658936,0.286269396543503,2.45000004768372,0.0,0.0,,3.45891118049622,10.7663288116455,2.86462330818176,0.255763560533524,148.245300292969,17.7181053161621,2.31747794151306,1.10490465164185,2.80166482925415,2.4371,0.0,9.26541614532471,14.0050926208496,0.164105772972107,397.396850585938,0.0
InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.105409257113934,0.0,0.109383851289749,11.988787651062,0.576922833919525,0.0,0.0,0.221835747361183,0.0,0.0,1.57000005245209,1.0,0.0,46.3300018310547,0.61719936132431,6.94813776016235,0.310903519392014,0.338021546602249,80.738639831543,11.8900699615479,0.104964628815651,0.288675129413605,0.0304290316998959,-0.2715,0.5,13.9776344299316,16.0059261322021,0.241918325424194,260.66943359375,1.0
InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,0.292378187179565,2.0,0.0662303641438484,11.9944725036621,0.805357217788696,0.385379761457443,0.0665981099009514,0.130193561315536,6.47436809539795,0.0508730337023735,1.46000003814697,0.0,0.28571429848671,116.099998474121,1.82003450393677,8.48798274993896,1.13094091415405,0.185972943902016,134.376586914062,13.8336563110352,0.467215806245804,1.1969233751297,0.335009455680847,1.677,0.176470588235294,1.74248206615448,15.9979305267334,0.152077406644821,398.968536376953,2.0
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.285207271575928,2.0,0.00166125281248242,11.8500003814697,0.00871487241238356,0.16666667163372,0.0277777779847383,0.353252083063126,5.65685415267944,0.0475345477461815,1.89999997615814,,0.0,26.0200004577637,1.12198138237,8.33563137054443,0.588768482208252,0.51353257894516,71.1735076904297,6.31924200057983,0.259733587503433,0.577350258827209,0.316126346588135,1.9222,0.0,10.7537202835083,34.9688529968262,0.210716232657433,328.130493164062,
InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,0.922211050987244,5.0,,11.9989995956421,,0.226860836148262,0.0486111119389534,,11.0896501541138,0.0764097943902016,1.78999996185303,0.0,0.0,131.009994506836,3.54459095001221,12.252366065979,2.42661547660828,0.311814188957214,110.283584594727,21.7952766418457,2.07565832138062,2.55978560447693,2.1419529914856,1.6368,0.227272727272727,10.887020111084,34.9688529968262,0.210690677165985,395.637847900391,3.0
InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,0.548010885715485,2.0,0.0284939520061016,11.9884796142578,0.651717007160187,0.302046418190002,0.0518340393900871,0.0920040681958199,12.8350505828857,0.0709469616413116,2.55999994277954,0.0,0.0,74.0500030517578,2.57810139656067,9.48136520385742,1.63689124584198,0.221474170684814,227.382965087891,19.3361053466797,0.785671353340149,1.50754058361053,0.817220211029053,3.1476,0.142857142857143,7.43003797531128,16.0060291290283,0.139373287558556,481.873260498047,1.0
InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,0.183333337306976,1.0,0.0503252185881138,11.8500003814697,0.471386760473251,0.0721687823534012,0.0320750139653683,0.167851358652115,3.58146524429321,0.0160375069826841,2.00999999046326,0.0,0.0,44.6199989318848,1.12059366703033,8.34313201904297,0.658139884471893,0.357497870922089,96.653663635254,11.5920696258545,0.170000374317169,0.61237245798111,0.166346549987793,1.9899,0.181818181818182,10.2931261062622,15.9949178695679,0.225571036338806,342.546356201172,0.0
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,0.0,0.085891030728817,11.9985990524292,0.413771331310272,0.0,0.0,0.152533188462257,0.0,0.0,1.67999994754791,0.0,0.0,0.0,0.701189160346985,7.25531339645386,0.377964466810226,0.359306991100311,82.4833984375,7.39924192428589,0.0,0.0,0.0,2.0202,0.4,26.5011253356934,34.9701538085938,0.142974570393562,386.349609375,0.0
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.111803397536278,1.0,1.00120615798005e-07,11.8500003814697,5.27523695836862e-07,0.0589255653321743,0.0320750139653683,0.36304759979248,3.04182171821594,0.0143443830311298,1.78999996185303,,0.0,34.1399993896484,0.967012107372284,7.38454151153564,0.549710214138031,0.254671931266785,53.4052963256836,6.72203493118286,0.16965363919735,0.5,0.12663833796978,2.118,0.111111111111111,11.4158554077148,15.9959182739258,0.254047274589539,329.852386474609,
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.572210788726807,4.0,4.75840367109015e-10,11.9985628128052,2.54761856055552e-09,0.222222223877907,0.020833333954215,0.427782446146011,5.11154460906982,0.0801852867007256,1.67999994754791,,0.0,20.2299995422363,1.77611458301544,9.41702556610107,1.35156226158142,0.46854367852211,39.5337448120117,4.53962087631226,1.26715743541718,0.952529728412628,1.17672204971313,3.3524,0.0,14.197582244873,34.9710578918457,0.286295801401138,306.240386962891,
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.642857134342194,0.0,1.33258529211311e-10,11.998706817627,4.13544309907365e-10,0.0,0.0,0.431947857141495,0.0,0.0,1.24000000953674,0.0,0.0,0.0,1.28571426868439,9.79723739624023,0.0,0.25,2.97778916358948,1.67999994754791,0.0,0.666666686534882,0.0,3.0682,0.0,16.1352195739746,34.9720077514648,0.5,261.145935058594,0.0
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,1.17082035541534,0.0,0.224285319447517,11.9964618682861,0.817402720451355,0.0,0.0,0.379658401012421,0.0,0.0,1.78999996185303,0.0,0.0,20.2299995422363,0.0,6.86031246185303,0.0,0.780284762382507,76.4480514526367,10.9320697784424,0.0,2.0,0.0,0.7772,0.0,32.8435592651367,15.9979419708252,0.421008199453354,252.501098632812,0.0
InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,2.25885272026062,2.0,0.0734295248985291,11.9885129928589,0.982467472553253,0.611966192722321,0.363080412149429,0.130657151341438,8.66465663909912,0.332137167453766,2.33999991416931,0.0,0.0,46.5299987792969,3.6277871131897,10.2970247268677,1.9515814781189,0.224032878875732,230.032760620117,19.0188980102539,2.13516902923584,2.87827062606812,2.20566248893738,2.2551,0.210526315789474,2.21393013000488,34.9698524475098,0.198114201426506,517.322570800781,1.0
InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0589255653321743,0.0,0.137928113341331,11.9970207214355,0.35488623380661,0.0,0.0,0.32588917016983,1.41421353816986,0.0,1.57000005245209,0.0,0.0,26.2999992370605,0.569235920906067,5.23300647735596,0.0833333358168602,0.542436063289642,52.8990745544434,7.24682807922363,0.0,0.288675129413605,0.0,-0.0667,0.0,18.2903900146484,15.9977836608887,0.454169511795044,142.621109008789,1.0
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0625,0.0,0.0662945806980133,11.9989995956421,0.244676783680916,0.0,0.0220970865339041,0.342257887125015,0.5,0.0,1.24000000953674,0.0,0.0,59.939998626709,0.566941738128662,6.59975957870483,0.309359222650528,0.288775503635406,68.7165603637695,7.21924209594727,0.0662912577390671,0.288675129413605,0.0,-0.7827,0.0,16.4234256744385,14.1031160354614,0.196890890598297,230.564193725586,0.0
InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,0.934191823005676,0.0,0.119325868785381,11.9985313415527,1.40676820278168,0.0,0.0,0.191312089562416,2.78708958625793,0.0,2.00999999046326,1.0,0.0,45.6100006103516,3.46485090255737,10.958890914917,2.50234699249268,0.259790331125259,142.232788085938,24.6425189971924,2.7196581363678,1.30215513706207,2.08707451820374,4.2774,0.428571428571429,5.40092992782593,34.970157623291,0.25451523065567,452.886871337891,1.0
InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,0.885725677013397,3.0,0.112366490066051,11.8900003433228,1.69887173175812,0.348461717367172,0.0535190440714359,0.293475389480591,10.0409135818481,0.141539007425308,2.23000001907349,0.0,0.0,99.0199966430664,4.48858690261841,11.4962892532349,3.10524916648865,0.171673163771629,196.181823730469,25.9757251739502,2.05324554443359,1.69999074935913,2.3294997215271,1.7543,0.181818181818182,8.74163341522217,34.9688529968262,0.139542371034622,460.402862548828,1.0
InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,0.84426599740982,2.0,0.17193266749382,11.9883184432983,2.24575328826904,0.102062076330185,0.0569202154874802,0.28789409995079,8.09352588653564,0.0284601077437401,3.0,1.0,0.16666667163372,,3.40756368637085,11.7221927642822,2.13865041732788,0.254213362932205,221.020706176758,29.2665538787842,1.75660884380341,1.3896895647049,1.83521401882172,1.5062,0.285714285714286,0.781888484954834,15.9949197769165,0.0930694490671158,518.588134765625,0.0
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.117851130664349,1.0,0.0442129448056221,11.9985628128052,0.229678511619568,0.0721687823534012,0.0248451996594667,0.283424496650696,3.49413561820984,0.0175682101398706,1.89999997615814,0.0,0.0,,1.18570220470428,8.31212997436523,0.635264992713928,0.489779651165009,63.9330101013184,8.29924201965332,0.237054884433746,0.20412415266037,0.149319648742676,1.8204,0.125,13.4587135314941,34.9693794250488,0.155686259269714,297.9599609375,0.0
InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,0.382312327623367,0.0,0.0623398050665855,11.9989995956421,0.761327505111694,0.232307806611061,0.0748838111758232,0.16755622625351,2.22550916671753,0.0663094148039818,1.24000000953674,0.0,0.721124768257141,131.570007324219,2.06448912620544,10.1447868347168,1.3185099363327,0.243494555354118,133.334854125977,16.0148620605469,0.679357886314392,0.992799282073975,0.499705821275711,1.9203,0.285714285714286,5.67237854003906,31.9720726013184,0.160020217299461,409.121551513672,2.0
InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,0.495720654726028,4.0,0.00209996174089611,11.9985628128052,0.0136364111676812,0.222222223877907,0.020833333954215,0.311913669109344,5.11154460906982,0.0713018178939819,1.67999994754791,0.0,0.0,52.0400009155273,1.726802110672,9.51022052764893,1.10784435272217,0.33808359503746,62.6484031677246,6.07924222946167,1.07965326309204,0.952529728412628,1.00505304336548,2.1578,0.0,6.98012638092041,34.9701538085938,0.138910114765167,323.700836181641,0.0
InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,0.293393820524216,3.0,0.0338082201778889,11.8500003814697,0.632700800895691,0.203614637255669,0.0598527938127518,0.120802402496338,12.5101585388184,0.0484449155628681,2.89000010490417,0.0,0.0,52.3199996948242,2.60123014450073,9.11202049255371,1.63279724121094,0.202907934784889,257.713165283203,18.6121044158936,0.646886765956879,0.811611413955688,0.592703223228455,3.139,0.25,1.48509705066681,15.9959239959717,0.194654867053032,556.411743164062,1.0
InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,0.440610438585281,4.0,0.0437378883361816,11.8500003814697,0.373628795146942,0.563661098480225,0.148308381438255,0.399849474430084,15.7143325805664,0.219811335206032,2.45000004768372,0.0,0.0,34.1399993896484,3.05057907104492,10.2320804595947,2.39064002037048,0.1916214376688,132.440124511719,13.2812767028809,1.71307837963104,1.04994332790375,2.01303863525391,3.3698,0.0588235294117647,8.81331539154053,15.995922088623,0.196880087256432,459.908813476562,2.0
InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,2.52608823776245,0.0,0.0977352485060692,11.9985847473145,1.31355679035187,0.300349175930023,0.120451420545578,0.194896817207336,0.81649661064148,0.159559890627861,1.01999998092651,1.0,1.0,,8.24663734436035,11.3674831390381,4.28214693069458,0.206955119967461,188.767837524414,30.8576908111572,4.73431158065796,1.53326976299286,2.88943338394165,2.172,0.375,3.02943730354309,31.9742698669434,0.162674844264984,426.647857666016,1.0
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.600698351860046,4.0,0.0533501319587231,11.8500003814697,0.768560945987701,0.284517794847488,0.0555555559694767,0.118714570999146,12.3619976043701,0.100116394460201,2.45000004768372,0.0,0.0,77.3399963378906,3.01163721084595,10.9992933273315,2.02431726455688,0.286995559930801,152.863006591797,14.078483581543,1.01845073699951,0.98559856414795,1.23275125026703,3.0022,0.125,6.12821960449219,31.9720726013184,0.117761731147766,445.544952392578,0.0
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.182665541768074,0.0,0.0666649714112282,11.8900003433228,1.03647553920746,0.0,0.0,0.224922880530357,0.0,0.0,2.23000001907349,0.0,0.0,54.5699996948242,2.61653876304626,6.56926965713501,1.3947879076004,0.186916083097458,259.608062744141,43.7025871276855,0.3820461332798,0.926776707172394,0.367020457983017,4.5446,0.75,1.39999055862427,30.973762512207,0.299379050731659,500.948913574219,1.0
InChI%3D1S%2FC9H8O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-4H%2C5-6H2,0.219913199543953,2.0,0.0332355499267578,11.9967565536499,0.225004643201828,0.282117545604706,0.0532932952046394,0.296808570623398,8.44211196899414,0.0708615332841873,2.23000001907349,0.0,0.0,44.4799995422363,1.79486393928528,8.57438373565674,1.22033607959747,0.354353904724121,90.3958358764648,11.6196556091309,0.569400668144226,0.622008442878723,0.627074122428894,1.5382,0.0,7.12466716766357,15.9977855682373,0.340491086244583,277.593078613281,1.0
InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,0.27802911400795,3.0,1.33833850668452e-08,11.8500003814697,1.31310315509836e-07,0.184195280075073,0.0240562614053488,0.224239602684975,9.3907413482666,0.0354054644703865,2.00999999046326,0.0,0.0,77.7600021362305,1.4178307056427,8.88825702667236,0.811644434928894,0.241906017065048,85.685905456543,9.70365619659424,0.371276557445526,1.08377695083618,0.387579053640366,-0.1391,0.153846153846154,8.86641216278076,15.9979238510132,0.191587507724762,172.445190429688,1.0
InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,0.150000005960464,0.0,0.0656703412532806,11.9985771179199,0.276456505060196,0.0,0.0750000029802322,0.284557074308395,1.0,0.0,1.46000003814697,0.0,0.0,63.189998626709,0.956023514270782,8.60701370239258,0.597213566303253,0.413182497024536,52.0942993164062,10.8192415237427,0.224999994039536,0.288675129413605,0.0,-0.3602,0.0,11.2200288772583,31.972677230835,0.206047922372818,250.952117919922,0.0
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.102456383407116,2.0,1.51198431552757e-09,11.9886379241943,7.12661574198137e-09,0.16666667163372,0.0166666675359011,0.442332118749619,2.14913988113403,0.01490711979568,1.46000003814697,0.0,0.0,66.2399978637695,0.628162145614624,6.41464805603027,0.33919283747673,0.32166463136673,51.9996147155762,7.01282787322998,0.108120687305927,0.577350258827209,0.0786290466785431,-0.1122,0.0,11.4508047103882,15.9959182739258,0.249284565448761,120.973403930664,0.0
InChI%3D1S%2FC9H13N%2Fc1-6-4-7%282%299%2810%298%283%295-6%2Fh4-5H%2C10H2%2C1-3H3,0.527510583400726,4.0,0.0264301598072052,11.8500003814697,0.212384715676308,0.222222223877907,0.020833333954215,0.44226399064064,5.11154460906982,0.0745281279087067,2.33999991416931,0.0,0.0,26.0200004577637,1.73803389072418,8.74811363220215,1.19118571281433,0.469850182533264,110.302085876465,13.5516910552979,1.12373566627502,0.952529728412628,1.08678770065308,2.194,0.0,12.4267301559448,14.0030784606934,0.193095520138741,354.082153320312,0.0
InChI%3D1S%2FC16H17NO2%2Fc1-18-15-9-10-16%2819-2%2913%2811-15%296-3-12-4-7-14%2817%298-5-12%2Fh3-11H%2C17H2%2C1-2H3,0.402750372886658,5.0,0.00470120878890157,11.8500003814697,0.0934128239750862,0.286596477031708,0.0518340393900871,0.219351261854172,15.9827899932861,0.0656057596206665,2.89000010490417,0.0,0.0,44.4799995422363,2.82867765426636,9.92890167236328,1.76278209686279,0.248343825340271,278.022766113281,21.756519317627,0.850901424884796,1.03025674819946,0.858596801757812,3.4564,0.2,5.8348536491394,15.9959239959717,0.0884008780121803,566.49365234375,0.0
InChI%3D1S%2FC15H11NO2%2Fc1-8-6-7-11-12%2813%288%2916%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C16H2%2C1H3,0.597574770450592,6.0,0.015836488455534,11.9933423995972,0.202427715063095,0.445511013269424,0.0642361119389534,0.21950888633728,15.9953508377075,0.129106134176254,2.77999997138977,0.0,0.0,60.1599998474121,3.35151839256287,10.663480758667,2.3164176940918,0.236165687441826,123.693458557129,13.2812767028809,1.8607474565506,1.33241188526154,2.42774963378906,2.3526,0.0,3.99950098991394,15.9959230422974,0.153319329023361,370.088806152344,2.0
InChI%3D1S%2FC2HCl3O2%2Fc3-2%284%2C5%291%286%297%2Fh%28H%2C6%2C7%29,1.73886072635651,0.0,0.160953879356384,11.998706817627,0.507357537746429,0.0,0.0,0.329343497753143,0.0,0.0,1.12999999523163,0.0,0.0,37.2999992370605,0.727501928806305,10.1373453140259,0.0,0.361522018909454,11.8532304763794,3.31120705604553,0.311786562204361,1.65470051765442,0.0,0.1065,0.166666666666667,12.0666036605835,34.9710578918457,0.390266239643097,175.761642456055,1.0
InChI%3D1S%2FC19H17N3%2Fc20-16-7-1-13%282-8-16%2919%2814-3-9-17%2821%2910-4-14%2915-5-11-18%2822%2912-6-15%2Fh1-12%2C20H%2C21-22H2,0.58828341960907,4.0,0.0765166059136391,11.8500003814697,1.24064183235168,0.394337564706802,0.0833333358168602,0.435059100389481,27.5189113616943,0.087630569934845,3.22000002861023,0.0,0.0,75.8899993896484,3.57229280471802,12.5848503112793,2.43646693229675,0.198703557252884,302.106506347656,17.264518737793,1.43117260932922,1.47713649272919,1.76343166828156,3.7987,0.0833333333333333,7.59628868103027,14.0051031112671,0.122992366552353,574.37841796875,0.0
InChI%3D1S%2FC20H26O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C16-18%2C22H%2C4-12H2%2C2H3,1.63061356544495,0.0,0.189026072621346,11.8900003433228,2.10399270057678,1.06862235069275,0.367199093103409,0.2559514939785,21.3989067077637,0.756417214870453,3.44000005722046,0.0,0.0,37.2999992370605,7.59232664108276,12.049786567688,6.30407047271729,0.274389863014221,217.762710571289,29.3813819885254,7.44281673431396,2.3372950553894,9.95773696899414,3.6366,0.0,5.93887710571289,15.995924949646,0.154402643442154,455.358428955078,1.0
InChI%3D1S%2FC34H27N9O7S2%2Fc35-22-10-15-27%2826%2836%2918-22%2941-38-24-11-6-19%287-12-24%2920-8-13-25%2814-9-20%2940-42-32-28%2851%2845%2C46%2947%2916-21-17-29%2852%2848%2C49%2950%2933%2834%2844%2930%2821%2931%2832%2937%2943-39-23-4-2-1-3-5-23%2Fh1-18%2C39H%2C35-37H2%2C%28H%2C45%2C46%2C47%29%28H%2C48%2C49%2C50%29,1.86473214626312,13.0,0.0127919362857938,11.8500003814697,1.00388944149017,0.787201344966888,0.147771224379539,0.0753240883350372,39.8838005065918,0.211281001567841,3.22000002861023,0.0,0.0,294.459991455078,8.55436515808105,12.9514112472534,5.8026647567749,0.0701452046632767,707.069458007812,44.7465896606445,4.06293201446533,5.53934621810913,4.86144018173218,8.5472,0.157894736842105,1.49574542045593,31.9730758666992,0.0689190328121185,1032.44665527344,5.0
InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,0.0,0.0,0.13913905620575,11.9989995956421,0.56994640827179,0.0,0.0,0.274969965219498,0.0,0.0,1.57000005245209,0.0,0.0,38.0499992370605,0.394337564706802,6.13325881958008,0.144337564706802,0.425365328788757,84.6709289550781,9.61207008361816,0.0,0.0,0.0,-0.1403,0.5,12.1396741867065,14.1130771636963,0.2207190990448,295.481475830078,0.0
InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,0.865191280841827,3.0,0.0623300299048424,11.9883060455322,1.7552809715271,0.32819864153862,0.0766792371869087,0.10984942317009,16.0254917144775,0.0830052196979523,2.33999991416931,0.0,0.0,,4.34638118743896,11.6217594146729,2.77875185012817,0.135082826018333,296.078216552734,26.3368988037109,1.64263105392456,2.51230525970459,1.66931140422821,1.5463,0.2,4.02396774291992,31.9720726013184,0.121322743594646,462.120513916016,4.0
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.288611769676208,3.0,0.088553436100483,11.8500003814697,0.8536576628685,0.301472395658493,0.0580769516527653,0.165484383702278,9.72190475463867,0.061677772551775,2.23000001907349,0.0,0.0,38.689998626709,1.96140730381012,9.04888343811035,1.23318195343018,0.297167658805847,125.12467956543,14.7640695571899,0.697288453578949,0.735702276229858,0.635595858097076,1.6347,0.142857142857143,7.75210523605347,15.996922492981,0.163438007235527,336.140319824219,0.0
InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,0.235702261328697,2.0,0.127073779702187,11.9985313415527,1.34512519836426,0.117851130664349,0.0277777779847383,0.129985839128494,7.88308000564575,0.039283711463213,2.11999988555908,0.0,0.0,18.4599990844727,2.02333879470825,8.55247211456299,1.1988707780838,0.280671060085297,144.476058959961,17.7904834747314,0.393802672624588,0.40824830532074,0.464634537696838,3.1124,0.428571428571429,5.49132394790649,34.970157623291,0.116886273026466,465.743560791016,0.0
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.288675129413605,0.0,0.0698160007596016,11.9985990524292,0.261889040470123,0.0,0.0,0.426797032356262,1.0,0.0,1.78999996185303,0.0,0.0,0.0,0.654653668403625,7.406005859375,0.0,0.491586685180664,84.9140014648438,8.07244873046875,0.0,0.40824830532074,0.0,2.1489,0.0,34.2148933410645,34.9693794250488,0.290856301784515,353.682800292969,0.0
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.153470501303673,11.9989070892334,0.400551557540894,0.0,0.0,0.30264338850975,0.0,0.0,1.46000003814697,0.0,0.0,0.0,1.92857146263123,8.54524803161621,0.0,0.5,48.2157020568848,6.95282793045044,0.0,0.0,0.0,1.7762,0.333333333333333,40.1812171936035,78.91943359375,0.168603703379631,314.330444335938,0.0
InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.0,0.0,0.0657169669866562,11.9989995956421,0.498858362436295,0.0,0.0,0.131029859185219,0.0,0.0,1.78999996185303,0.0,0.0,38.0499992370605,0.924667656421661,6.8876428604126,0.477062076330185,0.364396899938583,102.089942932129,13.9848976135254,0.0,0.0,0.0,0.6399,0.666666666666667,13.8554954528809,14.1130790710449,0.189083307981491,300.200927734375,0.0
InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,1.84200847148895,6.0,0.0869758874177933,11.8900003433228,0.94075071811676,0.156742617487907,0.015625,0.356155902147293,0.0,0.0600256361067295,1.78999996185303,0.0,0.0,102.419998168945,3.19214963912964,11.2567577362061,2.43341207504272,0.125847011804581,172.879776000977,20.1661052703857,3.36472344398499,3.18048405647278,4.67701101303101,4.8951,0.19047619047619,4.91005277633667,15.9999418258667,0.136591956019402,562.582824707031,6.0
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,0.0,6.43662290134017e-10,11.8500003814697,2.61154387004581e-09,0.0,0.0370370373129845,0.499997198581696,0.0,0.0,2.11999988555908,,0.0,0.0,0.666666686534882,6.39342927932739,0.38490018248558,0.16666667163372,50.4386558532715,6.559241771698,0.0,0.0,0.0,1.6866,0.0,2.88803458213806,12.1500539779663,0.16666667163372,281.622711181641,
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,1.30930733680725,0.0,0.150421008467674,11.9985628128052,0.793833434581757,0.222222223877907,0.0370370373129845,0.408920705318451,0.0,0.251976311206818,1.46000003814697,0.0,0.0,0.0,5.8567099571228,11.6940746307373,3.38137316703796,0.16666667163372,27.4161434173584,9.07924175262451,6.42127370834351,1.15470051765442,9.34938430786133,3.6444,0.0,8.81879997253418,34.9739570617676,0.108260042965412,377.83935546875,0.0
InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.323895931243896,3.0,0.014116195961833,11.9935121536255,0.097299039363861,0.20412415266037,0.0240562614053488,0.324746519327164,5.85380077362061,0.0518340393900871,2.00999999046326,0.0,0.0,52.0400009155273,1.30329406261444,8.23973178863525,0.658956468105316,0.377007991075516,82.6826782226562,9.61207008361816,0.428561210632324,0.760079681873322,0.475100815296173,1.1594,0.0,8.09467124938965,14.0092802047729,0.154730126261711,294.887359619141,0.0
InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,0.734216749668121,3.0,0.035956833511591,11.8500003814697,0.98874568939209,0.310301214456558,0.0580769516527653,0.16626650094986,11.2608127593994,0.0647992268204689,3.0,0.0,0.0,54.7400016784668,5.09444665908813,11.5755014419556,3.43199157714844,0.212721720337868,395.041076660156,38.8197975158691,1.54764199256897,1.00886201858521,1.69841468334198,5.3212,0.434782608695652,5.40380144119263,31.9720726013184,0.107027642428875,629.874816894531,1.0
InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.238835453987122,3.0,0.0987346023321152,11.8500003814697,0.924229383468628,0.190371423959732,0.0598527938127518,0.191417798399925,11.3998241424561,0.0459639020264149,2.67000007629395,0.0,0.0,26.0200004577637,2.04558372497559,9.94457149505615,1.3776113986969,0.363657981157303,116.801773071289,11.3652772903442,0.707068979740143,0.538451671600342,0.750154256820679,2.9358,0.0714285714285714,7.11184597015381,14.003080368042,0.149490654468536,391.156219482422,0.0
InChI%3D1S%2FC24H31Cl2N5O7%2Fc1-2-14-21%2835%2930-16%2810-32%2922%2836%2929-15%2812-6-4-3-5-7-12%298-18%2834%2927-17%2811-33%2924%2838%2931-9-13%2825%2919%2826%2920%2831%2923%2837%2928-14%2Fh3-7%2C13-17%2C19-20%2C32-33H%2C2%2C8-11H2%2C1H3%2C%28H%2C27%2C34%29%28H%2C28%2C37%29%28H%2C29%2C36%29%28H%2C30%2C35%29,1.40929567813873,1.0,0.233899384737015,11.8500003814697,4.12082958221436,0.494111806154251,0.230946183204651,0.343585878610611,25.1398105621338,0.307199597358704,2.55999994277954,1.0,0.907166600227356,191.130004882812,7.32613372802734,11.9616804122925,4.81914091110229,0.0887326970696449,345.655426025391,42.9474182128906,3.98633313179016,2.69691157341003,4.72932100296021,-0.436299999999997,0.1,2.55480337142944,34.969856262207,0.052032433450222,496.519897460938,1.0
InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,0.413168996572495,2.0,,11.9989995956421,,0.435857951641083,0.159856364130974,,5.69378614425659,0.137766435742378,1.46000003814697,0.0,0.200000002980232,,2.74217414855957,9.9207592010498,1.9956511259079,,,13.7644491195679,1.03887152671814,1.12200844287872,0.891359627246857,2.2471,0.133333333333333,,31.9720726013184,,,2.0
InChI%3D1S%2FC27H44O6%2Fc1-15%2820%2828%298-9-24%282%2C3%2932%2916-7-11-27%2833%2918-12-21%2829%2919-13-22%2830%2923%2831%2914-25%2819%2C4%2917%2818%296-10-26%2816%2C27%295%2Fh12%2C15-17%2C19-20%2C22-23%2C28%2C30-33H%2C6-11%2C13-14H2%2C1-5H3,3.49788618087769,0.0,0.156224504113197,11.8900003433228,2.41291880607605,1.14778995513916,0.341478914022446,0.371123760938644,22.0230903625488,0.815297961235046,3.76999998092651,0.0,0.0,118.220001220703,10.4827661514282,13.0476455688477,8.28645133972168,0.13845020532608,368.373474121094,49.0591087341309,11.6532392501831,5.11469078063965,16.2653503417969,2.73910000000001,0.138888888888889,3.27655363082886,15.9999551773071,0.0744908526539803,483.364593505859,1.0
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,1.12360525131226,4.0,0.0818069949746132,11.8500003814697,1.49089336395264,0.23848395049572,0.0555555559694767,0.124273076653481,14.4015293121338,0.0706150457262993,2.89000010490417,0.0,0.0,35.5299987792969,3.33383083343506,9.79938983917236,2.06583952903748,0.223976761102676,254.128189086914,23.7945194244385,1.59116077423096,2.08073353767395,1.47534155845642,4.3374,0.227272727272727,1.21831333637238,34.9688529968262,0.199655324220657,580.36083984375,1.0
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,0.0,0.0152200730517507,11.789999961853,0.0535461343824863,0.0,0.0,0.302296012639999,0.0,0.0,1.89999997615814,0.0,0.0,0.0,0.16666667163372,5.9972972869873,0.0,0.293559193611145,54.4796829223633,6.559241771698,0.0,0.0,0.0,1.3584,0.333333333333333,13.8572931289673,12.2100191116333,0.181896656751633,305.127868652344,0.0
InChI%3D1S%2FC15H9NO4%2Fc1-8-6-7-11-12%2813%288%2916%2819%2920%2915%2818%2910-5-3-2-4-9%2810%2914%2811%2917%2Fh2-7H%2C1H3,0.618575513362885,6.0,0.0284188743680716,11.8500003814697,0.362896949052811,0.422030478715897,0.0642361119389534,0.225655764341354,15.9953508377075,0.12639494240284,2.55999994277954,0.0,0.0,68.2799987792969,3.45024061203003,10.7168750762939,2.50855207443237,0.236823976039886,116.174057006836,13.0108633041382,2.01969695091248,1.58440625667572,2.57593584060669,3.2018,0.0454545454545455,9.32086849212646,15.9979314804077,0.161840945482254,415.322570800781,4.0
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.16666667163372,0.0,2.32200081384804e-09,11.8500003814697,1.58825770313342e-08,0.235702261328697,0.0555555559694767,0.340382635593414,8.59655952453613,0.0641500279307365,2.55999994277954,0.0,0.0,0.0,1.65868926048279,8.88276863098145,1.13290584087372,0.123182572424412,74.4529190063477,8.74565601348877,0.5,0.333333343267441,0.513200223445892,2.8398,0.0,1.62704885005951,12.1501121520996,0.125589475035667,365.503143310547,0.0
InChI%3D1S%2FC20H28O6%2Fc1-9-5-13-18%2824%2C15%289%2922%297-11%288-21%296-12-14-17%283%2C4%2920%2814%2C26%2916%2823%2910%282%2919%2812%2C13%2925%2Fh5-6%2C10%2C12-14%2C16%2C21%2C23-26H%2C7-8H2%2C1-4H3,2.61490654945374,0.0,0.147880345582962,11.9884157180786,1.93197154998779,2.99700427055359,0.980714797973633,0.356869041919708,11.5696105957031,1.66323065757751,3.0,0.0,0.0,118.220001220703,7.8988299369812,13.2456035614014,6.18051719665527,0.148823067545891,258.553253173828,31.5677967071533,8.88332939147949,3.89808940887451,12.9763450622559,-0.0698999999999971,0.0344827586206897,4.81472253799438,16.0066509246826,0.0803022682666779,376.603210449219,1.0
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,0.129099443554878,0.0,0.098058208823204,11.8900003433228,0.914187014102936,0.0,0.0,0.243318691849709,0.0,0.0,2.11999988555908,1.0,0.0,29.2600002288818,1.5977611541748,8.05663394927979,0.834212124347687,0.322016716003418,146.077743530273,21.8641395568848,0.193649172782898,0.288675129413605,0.220386534929276,1.7623,0.666666666666667,4.20148992538452,14.0040817260742,0.164783552289009,381.461273193359,0.0
InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.149071201682091,0.0,0.0780635923147202,11.9889097213745,0.25951936841011,0.0,0.0,0.439246088266373,0.0,0.0,1.35000002384186,1.0,0.0,46.3300018310547,0.166267320513725,6.00500297546387,0.0,0.384911775588989,59.1413612365723,7.51724195480347,0.0,0.40824830532074,0.0,-1.0517,0.25,17.4403038024902,16.0059242248535,0.275110989809036,178.542663574219,1.0
InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,0.36455824971199,1.0,0.0473911799490452,11.994402885437,0.681352257728577,0.256364077329636,0.0737416818737984,0.126379355788231,7.89757919311523,0.0778678804636002,2.11999988555908,0.0,0.0,,2.52325201034546,9.29199504852295,1.60636961460114,0.212946712970734,190.583984375,17.7181053161621,0.695948123931885,0.89516818523407,0.71141517162323,2.4918,0.117647058823529,3.67527389526367,14.0094022750854,0.127654105424881,485.051177978516,0.0
InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,1.20851135253906,3.0,0.0860374122858047,11.9985237121582,1.03488314151764,0.175366476178169,0.0240562614053488,0.184968769550323,7.49349641799927,0.0665826052427292,2.33999991416931,0.0,0.0,32.5900001525879,2.29582524299622,10.1191663742065,1.57055389881134,0.296468198299408,149.405838012695,14.1852769851685,1.39513182640076,2.18682599067688,1.32307195663452,3.7098,0.125,7.87739181518555,34.970157623291,0.188881888985634,518.606323242188,0.0
InChI%3D1S%2FC10H12N2O4%2Fc1-3-16-10-5-4-8%2811-7%282%2913%296-9%2810%2912%2814%2915%2Fh4-6H%2C3H2%2C1-2H3%2C%28H%2C11%2C13%29,0.335278689861298,3.0,0.0352100506424904,11.9989995956421,0.518016219139099,0.135508760809898,0.0240562614053488,0.133582964539528,7.18844223022461,0.0313375033438206,1.89999997615814,0.0,0.25,75.9599990844727,1.72996127605438,8.71534633636475,1.18237721920013,0.272296249866486,156.493453979492,17.6104831695557,0.641410350799561,1.24845516681671,0.648192048072815,3.1246,0.25,6.87065315246582,16.0169982910156,0.17135551571846,424.301910400391,2.0
InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,0.36873984336853,2.0,0.0506792441010475,11.9985179901123,0.877952635288239,0.107038088142872,0.0277777779847383,0.141947776079178,10.6466913223267,0.0320644564926624,2.45000004768372,1.0,0.0,40.5400009155273,3.20450973510742,10.3081569671631,2.29928851127625,0.216754674911499,210.855697631836,24.5489330291748,1.05117642879486,0.945705771446228,1.15451741218567,2.0432,0.473684210526316,10.7162017822266,34.970157623291,0.169248566031456,461.967834472656,1.0
InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,0.117851130664349,1.0,0.0396866612136364,11.9985513687134,0.217357337474823,0.0721687823534012,0.0320750139653683,0.316237479448318,3.96540641784668,0.0226804614067078,2.11999988555908,0.0,0.0,0.0,1.3057347536087,8.47887992858887,0.745271801948547,0.339970588684082,59.5067100524902,8.07244873046875,0.272154480218887,0.20412415266037,0.179808929562569,2.4254,0.125,23.4344215393066,34.9693794250488,0.149595350027084,331.067901611328,0.0
InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,0.567162871360779,3.0,0.018696304410696,11.994384765625,0.204558968544006,0.696713507175446,0.109435893595219,0.319551676511765,8.6147813796997,0.176788255572319,2.33999991416931,1.0,0.63245552778244,52.0099983215332,2.98564219474792,10.481333732605,2.21493148803711,0.23630228638649,130.333145141602,17.078483581543,1.87188005447388,1.21379792690277,2.27084279060364,1.8425,0.0,9.03366088867188,14.0089292526245,0.160922482609749,359.684844970703,0.0
InChI%3D1S%2FC43H58N4O12%2Fc1-21-12-11-13-22%282%2942%2855%2945-33-28%2820-44-47-17-15-46%289%2916-18-47%2937%2852%2930-31%2838%2833%2953%2936%2851%2926%286%2940-32%2830%2941%2854%2943%288%2C59-40%2957-19-14-29%2856-10%2923%283%2939%2858-27%287%2948%2925%285%2935%2850%2924%284%2934%2821%2949%2Fh11-14%2C19-21%2C23-25%2C29%2C34-35%2C39%2C44%2C49-51%2C53H%2C15-18H2%2C1-10H3%2C%28H%2C45%2C55%29,2.74674010276794,6.0,0.146610379219055,11.9882774353027,4.2116265296936,1.0168741941452,0.15311436355114,0.41575488448143,31.4953594207764,0.288151621818542,4.42999982833862,2.0,1.12468266487122,,11.8547830581665,12.0744886398315,7.91240072250366,0.0708436220884323,914.497802734375,78.5640029907227,7.33929777145386,5.35378885269165,9.17217445373535,3.79210000000001,0.0793650793650794,0.809035956859589,16.00905418396,0.0467664711177349,820.95263671875,3.0
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.423858374357224,0.0,0.178690820932388,11.998706817627,0.505135118961334,0.0,0.0,0.324943244457245,0.0,0.0,1.24000000953674,0.0,0.0,37.2999992370605,0.560031235218048,8.18281364440918,0.0,0.382776528596878,19.9181575775146,3.98441410064697,0.0,0.666666686534882,0.0,-0.46,0.2,14.1604518890381,34.9701538085938,0.354477733373642,152.189483642578,1.0
InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,0.729695737361908,6.0,0.0954913347959518,11.9985208511353,1.25505232810974,0.368390560150146,0.0481125228106976,0.153039410710335,15.8385400772095,0.116352938115597,2.45000004768372,0.0,0.0,52.0400009155273,3.19262623786926,9.86156463623047,2.00318169593811,0.249430686235428,154.722869873047,12.6384840011597,1.36088800430298,1.35105729103088,1.53873026371002,3.7486,0.111111111111111,9.19027137756348,34.970157623291,0.102954588830471,481.651519775391,0.0
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.258198887109756,0.0,0.0832642987370491,11.9989995956421,0.276316583156586,0.0,0.0,0.419718116521835,0.0,0.0,1.46000003814697,1.0,0.0,29.2600002288818,0.0,5.86555194854736,0.0,0.515679061412811,53.5163841247559,8.74565601348877,0.0,0.577350258827209,0.0,-0.5783,0.0,17.7243995666504,14.113076210022,0.263350993394852,210.272323608398,0.0
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,0.0,0.0,0.0662746578454971,11.8900003433228,0.742870688438416,0.0,0.0,0.175219491124153,0.0,0.0,2.11999988555908,0.0,0.0,24.0599994659424,1.43566012382507,7.03813600540161,0.70710676908493,0.308597147464752,162.339904785156,21.8641395568848,0.0,0.0,0.0,1.6808,0.777777777777778,0.981605052947998,14.0040817260742,0.168968960642815,404.115570068359,0.0
InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.262891709804535,3.0,0.0309747438877821,11.8500003814697,0.339962989091873,0.190371423959732,0.0598527938127518,0.160456046462059,11.7084808349609,0.0459639020264149,2.67000007629395,0.0,0.0,26.0200004577637,2.01780605316162,9.53583335876465,1.30617260932922,0.366758733987808,123.794982910156,11.3652772903442,0.580187559127808,0.622008442878723,0.61141961812973,2.9358,0.0714285714285714,7.75579023361206,14.003080368042,0.150490432977676,425.05908203125,0.0
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.524890661239624,0.0,0.257633030414581,11.998706817627,0.703867733478546,0.0,0.0,0.258656531572342,1.0,0.0,1.35000002384186,0.0,0.0,0.0,1.04978132247925,8.7640151977539,0.0,0.371445685625076,42.0071029663086,4.53962087631226,0.0,0.40824830532074,0.0,2.0289,0.25,28.06858253479,34.9710578918457,0.390548408031464,333.126373291016,0.0
InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.100000001490116,0.0,0.147421166300774,11.8999996185303,0.758016049861908,0.0,0.0,0.376249879598618,0.0,0.0,1.78999996185303,1.0,1.0,32.6699981689453,1.69792556762695,7.42852210998535,1.13564145565033,0.344212561845779,104.76399230957,14.7364835739136,0.207735031843185,0.20412415266037,0.182246178388596,1.4817,0.111111111111111,1.44971930980682,15.9949169158936,0.0949890539050102,360.970062255859,1.0
InChI%3D1S%2FC18H27NO3%2Fc1-14%282%298-6-4-5-7-9-18%2821%2919-13-15-10-11-16%2820%2917%2812-15%2922-3%2Fh6%2C8%2C10-12%2C14%2C20H%2C4-5%2C7%2C9%2C13H2%2C1-3H3%2C%28H%2C19%2C21%29,0.645370423793793,3.0,0.084602028131485,11.8900003433228,1.58634948730469,0.164266422390938,0.0240562614053488,0.231900662183762,12.0373210906982,0.0375895611941814,3.0,0.0,0.0,62.0499992370605,3.23043608665466,9.00277137756348,1.99568200111389,0.188812732696533,347.291595458984,32.7525901794434,0.714346528053284,1.30341649055481,0.695985853672028,4.6299,0.409090909090909,5.14057636260986,15.9969301223755,0.11564339697361,528.494506835938,0.0
InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,0.831987082958221,4.0,0.109680101275444,11.9933195114136,2.12732744216919,0.214076176285744,0.0555555559694767,0.118488356471062,14.3116302490234,0.0641289129853249,3.10999989509583,2.0,0.0,6.48000001907349,3.31372451782227,9.4468011856079,2.0595850944519,0.258293598890305,268.005218505859,28.0105533599854,1.26497995853424,1.40824830532074,1.19495368003845,3.4094,0.2,2.54847049713135,14.0092868804932,0.0585708767175674,604.052551269531,0.0
InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,2.83245873451233,14.0,0.102928824722767,11.9989995956421,3.90302085876465,0.937020421028137,0.125863581895828,0.146587267518044,37.7282447814941,0.275738030672073,2.11999988555908,0.0,0.0,426.420013427734,10.2356443405151,12.9253206253052,7.05727195739746,0.0622641332447529,528.662902832031,54.0569686889648,5.80765914916992,8.81057643890381,7.16057634353638,5.1616,0.142857142857143,1.39019811153412,31.9753131866455,0.0515727698802948,693.086853027344,10.0
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,0.0819931551814079,11.9986352920532,0.27942281961441,0.0,0.0,0.220128625631332,0.0,0.0,1.57000005245209,0.0,0.0,0.0,0.534522473812103,7.11486625671387,0.303045749664307,0.476484477519989,47.2128372192383,5.21282815933228,0.0,0.0,0.0,1.9777,0.25,35.8941497802734,34.9701538085938,0.231378927826881,314.33740234375,0.0
InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,2.09263730049133,0.0,0.233705043792725,11.998706817627,0.705275535583496,0.0,0.0,0.292979866266251,0.0,0.0,1.24000000953674,0.0,0.0,0.0,1.36370599269867,10.7188091278076,0.0,0.326859712600708,11.6256904602051,3.86641407012939,0.584445416927338,1.56066012382507,0.0,2.5954,0.2,20.0552616119385,34.9720077514648,0.558782637119293,274.452117919922,0.0
InChI%3D1S%2FC11H17F3N6O%2Fc12-11%2813%2C14%297-17-10%2816%2918-9-4-6-20%2819-9%295-2-1-3-8%2815%2921%2Fh4%2C6H%2C1-3%2C5%2C7H2%2C%28H2%2C15%2C21%29%28H3%2C16%2C17%2C18%2C19%29,0.504339337348938,0.0,0.0889593958854675,11.9974336624146,1.17788052558899,0.165963649749756,0.0645284727215767,0.290210872888565,5.5662636756897,0.0581285208463669,1.57000005245209,1.0,1.21644043922424,107.589996337891,2.70034766197205,8.80393695831299,1.7373263835907,0.14510703086853,260.067779541016,27.6799335479736,0.640296638011932,2.66583180427551,0.551119387149811,1.5092,0.428571428571429,3.21093988418579,19.001256942749,0.167336493730545,513.565734863281,0.0
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.262891709804535,2.0,0.0155041143298149,11.8500003814697,0.100133143365383,0.16666667163372,0.0277777779847383,0.249952211976051,5.65685415267944,0.0438152849674225,2.11999988555908,,0.0,26.0200004577637,1.07735025882721,7.63714265823364,0.566452920436859,0.507396936416626,80.8897857666016,9.17886257171631,0.239411175251007,0.577350258827209,0.286372244358063,1.5772,0.0,10.6401796340942,14.003077507019,0.208197668194771,317.452758789062,
InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0456435456871986,0.0,0.0296545177698135,11.9965486526489,0.144801437854767,0.0,0.0,0.200785309076309,0.5,0.0,1.46000003814697,0.0,0.0,53.310001373291,0.194963529706001,5.55851697921753,0.0789344683289528,0.34726619720459,54.0964889526367,7.38203477859497,0.0186339002102613,0.40824830532074,0.0,0.6393,0.4,9.70184230804443,15.9982585906982,0.298696279525757,178.278869628906,0.0
InChI%3D1S%2FC12H7Cl2NO3%2Fc13-8-1-6-12%2811%2814%297-8%2918-10-4-2-9%283-5-10%2915%2816%2917%2Fh1-7H,0.591416001319885,5.0,0.0710405185818672,11.8500003814697,0.893922984600067,0.291233360767365,0.0518340393900871,0.12713785469532,13.0106897354126,0.0881382301449776,2.11999988555908,0.0,0.0,43.3699989318848,2.69974112510681,9.72992134094238,1.76791286468506,0.305923640727997,104.393249511719,11.6644487380981,1.06673061847687,1.39516818523407,1.11805987358093,5.2171,0.157894736842105,3.18001055717468,34.9698524475098,0.125786408782005,522.498840332031,2.0
InChI%3D1S%2FC12H11N7%2Fc13-9-7%286-4-2-1-3-5-6%2916-8-10%2814%2918-12%2815%2919-11%288%2917-9%2Fh1-5H%2C%28H6%2C13%2C14%2C15%2C17%2C18%2C19%29,0.578846037387848,1.0,0.109479211270809,11.994384765625,1.28973150253296,0.40759339928627,0.0801875367760658,0.211302310228348,8.4934778213501,0.118465080857277,2.00999999046326,0.0,0.0,121.839996337891,3.44855713844299,10.8326835632324,2.51151442527771,0.139427900314331,210.583755493164,20.5645198822021,1.62696886062622,1.36557853221893,1.97110533714294,0.4458,0.0476190476190476,2.55423736572266,14.0106678009033,0.0840854421257973,453.906188964844,0.0
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.18836435675621,11.9994735717773,0.319816172122955,0.0,0.0,0.335639655590057,0.0,0.0,1.35000002384186,0.0,0.0,0.0,0.0,6.53172636032104,0.0,0.5,29.0736637115479,3.0264139175415,0.0,0.0,0.0,1.4215,0.0,45.0043601989746,34.9701538085938,0.500762104988098,271.755065917969,0.0
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,1.11237239837646,0.0,0.235135793685913,11.8900003433228,1.06886291503906,0.0,0.0,0.273285329341888,0.0,0.0,1.89999997615814,0.0,0.0,9.22999954223633,0.61237245798111,7.49042320251465,0.0,0.77616161108017,73.6031265258789,15.0344839096069,0.20412415266037,1.56066012382507,0.0,1.4313,0.2,10.3226623535156,15.9949159622192,0.123332180082798,272.369567871094,0.0
InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,0.0,0.0,0.0431816391646862,11.9963550567627,0.429908335208893,0.0,0.0,0.0789719149470329,0.0,0.0,1.89999997615814,0.0,0.0,29.4599990844727,0.877853214740753,6.4919810295105,0.413011431694031,0.427290380001068,108.626243591309,17.2208976745605,0.0,0.0,0.0,0.7954,0.714285714285714,13.9818878173828,15.9982585906982,0.227923065423965,286.285308837891,0.0
InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,0.115470051765442,0.0,0.034775510430336,11.9886302947998,0.48778834939003,0.0,0.0,0.0804398730397224,0.0,0.0,2.00999999046326,1.0,1.0,32.6699981689453,1.35311305522919,7.39358568191528,0.699366331100464,0.325070351362228,167.269515991211,20.4293117523193,0.0743570029735565,0.288675129413605,0.0525783412158489,1.6407,0.6,12.73850440979,16.0059261322021,0.239992961287498,378.061187744141,1.0
InChI%3D1S%2FC14H16N2O2%2Fc1-17-13-7-9%283-5-11%2813%2915%2910-4-6-12%2816%2914%288-10%2918-2%2Fh3-8H%2C15-16H2%2C1-2H3,0.451184451580048,6.0,0.0465035960078239,11.9961957931519,0.715554356575012,0.310875236988068,0.0481125228106976,0.223870441317558,15.0080585479736,0.0714758932590485,2.55999994277954,0.0,0.0,70.5,2.800288438797,10.0171718597412,1.78141415119171,0.222817689180374,209.658874511719,20.0033111572266,1.10783922672272,1.13807117938995,1.17347240447998,2.5352,0.157894736842105,2.96339273452759,15.9982633590698,0.0797325149178505,462.673736572266,0.0
InChI%3D1S%2FC10H8N4%2Fc11-8-5-4-7-10%2813-8%2914-6-2-1-3-9%2814%2912-7%2Fh1-6H%2C%28H2%2C11%2C13%29,0.47747141122818,0.0,0.116317361593246,11.9944229125977,1.02702808380127,0.648104131221771,0.219020053744316,0.231827914714813,8.9062271118164,0.315344512462616,2.11999988555908,1.0,1.0,53.7000007629395,3.7165515422821,10.0911874771118,3.01035833358765,0.234623789787292,167.669082641602,22.977725982666,1.88137233257294,0.894173979759216,2.49494576454163,1.2951,0.0,1.4857017993927,14.0089263916016,0.149167090654373,397.638275146484,0.0
InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,3.56898164749146,0.0,0.176431104540825,11.9985370635986,1.49454784393311,0.615596115589142,0.184332758188248,0.224216088652611,6.87156677246094,0.278502225875854,1.67999994754791,1.0,0.0,62.6800003051758,4.03246784210205,13.2399339675903,3.24216198921204,0.230439200997353,113.436454772949,16.1816558837891,3.6075336933136,2.35380864143372,4.68471479415894,2.8514,0.117647058823529,7.17953538894653,34.9710578918457,0.273214757442474,389.196624755859,2.0
InChI%3D1S%2FC9H4F3N3O4S%2Fc10-9%2811%2C12%297%2816%2914-8-13-4%283-20-8%295-1-2-6%2819-5%2915%2817%2918%2Fh1-3H%2C%28H%2C13%2C14%2C16%29,0.520062506198883,4.0,,11.9974594116211,,0.464041620492935,0.107108667492867,,5.87101554870605,0.111772589385509,1.24000000953674,0.0,0.338061690330505,132.679992675781,2.70586347579956,10.1799783706665,1.82236266136169,,,16.0738277435303,0.953585743904114,2.60760712623596,0.902746856212616,3.9848,0.19047619047619,,31.9720726013184,,,2.0
InChI%3D1S%2FC3H4O2%2Fc4-2-1-3-5%2Fh1-4H,0.0,0.0,1.53030313754243e-07,11.9888439178467,5.45330635759456e-07,0.0,0.0,0.215726673603058,0.0,0.0,1.57000005245209,0.0,0.0,37.2999992370605,0.164633721113205,5.54275465011597,0.0351364202797413,0.552758157253265,71.9500198364258,5.33082818984985,0.0,0.0,0.0,0.257,0.25,31.2477188110352,16.0060234069824,0.325980395078659,177.228469848633,1.0
InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,2.75688409805298,0.0,0.24203072488308,11.9985237121582,1.69628620147705,2.74808025360107,0.845332324504852,0.249012768268585,7.7707200050354,2.54049110412598,2.11999988555908,0.0,0.0,0.0,9.41585636138916,15.5414514541626,7.61427307128906,0.142608597874641,77.0006408691406,11.2656564712524,16.9049129486084,2.68646693229675,28.0790271759033,5.2702,0.0,7.12050151824951,34.9739570617676,0.212239563465118,472.349945068359,0.0
InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,0.238835453987122,1.0,0.000889377784915268,11.8500003814697,0.00659376941621304,0.27130451798439,0.0518340393900871,0.404950201511383,10.127366065979,0.0715930610895157,2.45000004768372,0.0,0.0,26.0200004577637,1.82336151599884,9.42484188079834,1.25046277046204,0.427527099847794,76.79150390625,9.17886257171631,0.707068979740143,0.538451671600342,0.745857000350952,2.422,0.0,8.49940586090088,14.0030794143677,0.175745636224747,324.825103759766,0.0
InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.149071201682091,2.0,9.30089072426199e-09,11.8500003814697,4.80290260895799e-08,0.16666667163372,0.0277777779847383,0.347666352987289,5.65685415267944,0.0248451996594667,1.89999997615814,0.0,0.0,40.4599990844727,0.849709272384644,6.77386045455933,0.452632397413254,0.429665774106979,59.3002891540527,6.559241771698,0.135756701231003,0.577350258827209,0.137870818376541,1.0978,0.0,15.0140552520752,15.9959173202515,0.259644895792007,184.703002929688,0.0
InChI%3D1S%2FC16H12N2O2%2Fc19-15-13-7-3-1-5-11%2813%299-17-16%2820%2914-8-4-2-6-12%2814%2910-18%2815%2917%2Fh1-8H%2C9-10H2,0.58117014169693,4.0,0.108862400054932,11.9943332672119,1.41189420223236,0.549626410007477,0.0909108966588974,0.1658895611763,18.7522296905518,0.164997741580009,2.77999997138977,2.0,0.0,40.6199989318848,3.89605355262756,10.2324371337891,2.86801719665527,0.199459344148636,172.103897094727,17.6744842529297,1.99653136730194,1.26256453990936,2.58968877792358,2.0892,0.0,6.47562837600708,15.995924949646,0.181211099028587,433.697509765625,2.0
InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,1.8962630033493,0.0,0.105970494449139,11.9961042404175,3.14962458610535,0.0,0.0,0.179865255951881,35.7020988464355,0.0,3.44000005722046,0.0,0.0,288.510009765625,8.61160182952881,11.1920433044434,5.67879629135132,0.0690142884850502,780.039794921875,73.4192123413086,3.33178734779358,4.36735963821411,3.65672850608826,-3.49139999999999,0.63265306122449,0.0,16.0093593597412,0.0462505519390106,728.848327636719,6.0
InChI%3D1S%2FC8H9N3O2%2Fc1-6%2812%2910-11-8%2813%297-2-4-9-5-3-7%2Fh2-5H%2C1H3%2C%28H%2C10%2C12%29%28H%2C11%2C13%29,0.234364375472069,1.0,0.025763813406229,11.8500003814697,0.278222173452377,0.0589255653321743,0.0248451996594667,0.169637307524681,4.49915361404419,0.0124225998297334,1.78999996185303,0.0,0.0,74.5800018310547,1.26175963878632,8.62838172912598,0.699512898921967,0.274479508399963,132.262451171875,12.7768630981445,0.273624956607819,0.810617208480835,0.229683205485344,0.702799999999999,0.230769230769231,9.16918277740479,15.995922088623,0.198022246360779,320.065979003906,1.0
InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.170555755496025,0.0,0.119909510016441,11.9963550567627,0.917419254779816,0.0,0.0,0.243363112211227,2.40685200691223,0.0,1.67999994754791,0.0,0.0,88.620002746582,2.02714014053345,9.13381862640381,1.18738877773285,0.283540487289429,89.2285079956055,16.7896919250488,0.199702873826027,0.569035589694977,0.206968367099762,-1.51,0.555555555555556,9.56876945495605,31.9720706939697,0.236818790435791,263.029907226562,1.0
InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.100000001490116,0.0,0.111398108303547,11.8999996185303,0.459589034318924,0.102062076330185,0.0500000007450581,0.37287575006485,0.0,0.020412415266037,1.57000005245209,1.0,1.0,32.6699981689453,1.19792556762695,6.7030177116394,0.782087981700897,0.443878471851349,81.7573013305664,10.3636560440063,0.207735031843185,0.20412415266037,0.040824830532074,0.7015,0.142857142857143,1.86948192119598,15.9949169158936,0.122495785355568,325.267242431641,1.0
InChI%3D1S%2FC24H34O9%2Fc1-12%282%297-18%2827%2932-16-9-23%2810-29-14%284%2925%2917%288-13%2816%293%2933-21-19%2828%2920%2831-15%285%2926%2922%2823%2C6%2924%2821%2911-30-24%2Fh8%2C12%2C16-17%2C19-21%2C28H%2C7%2C9-11H2%2C1-6H3,2.44982624053955,0.0,0.185439229011536,11.996636390686,3.15405035018921,2.04843640327454,0.41952982544899,0.319468259811401,13.6559495925903,1.01448142528534,3.10999989509583,0.0,0.0,120.889999389648,7.8575611114502,13.7884788513184,6.18275213241577,0.120464108884335,436.156707763672,49.6230392456055,9.03449058532715,3.92104625701904,13.1152296066284,1.6927,0.25,1.68446445465088,16.0033874511719,0.0816337987780571,574.325927734375,3.0
InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,0.149275839328766,3.0,1.22592347384654e-09,11.9886379241943,6.00235772196811e-09,0.20412415266037,0.0144337564706802,0.402591437101364,1.88988161087036,0.0183653924614191,1.35000002384186,0.0,0.0,66.2399978637695,0.712881088256836,6.42212104797363,0.349135011434555,0.271101921796799,52.9514198303223,7.12262105941772,0.152373015880585,0.760079681873322,0.134948149323463,0.0268999999999999,0.0,8.86333465576172,18.998405456543,0.2115718126297,93.4386215209961,0.0
InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.335410207509995,0.0,0.0557502135634422,11.9986572265625,0.175318822264671,0.0,0.0,0.416454255580902,0.0,0.0,1.46000003814697,0.0,0.0,62.6500015258789,0.0,7.7129545211792,0.0,0.671462893486023,34.9193534851074,7.74603509902954,0.0,0.577350258827209,0.0,0.9134,0.0,23.7907848358154,31.972677230835,0.421717315912247,219.042373657227,0.0
InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.182665541768074,0.0,0.071073979139328,11.9985628128052,0.810240924358368,0.0,0.0,0.418697834014893,0.0,0.0,1.24000000953674,0.0,0.0,54.5699996948242,1.8172310590744,6.59544563293457,1.13718342781067,0.178247466683388,134.415802001953,28.5644836425781,0.3820461332798,0.926776707172394,0.454724550247192,2.8607,0.692307692307692,0.639611959457397,34.9710578918457,0.287396132946014,448.235382080078,1.0
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.117851130664349,1.0,0.0705824196338654,11.8500003814697,0.4426249563694,0.0721687823534012,0.0320750139653683,0.243644326925278,3.96540641784668,0.0226804614067078,2.33999991416931,,0.0,0.0,1.25107300281525,8.12963104248047,0.713712811470032,0.139904662966728,80.0092620849609,10.9320697784424,0.253933906555176,0.20412415266037,0.169289261102676,2.249,0.125,1.94471740722656,12.1500825881958,0.140554934740067,333.645782470703,
InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,0.632979512214661,2.0,0.0544984973967075,11.8500003814697,0.564368724822998,0.667927622795105,0.160207107663155,0.227582350373268,10.8201303482056,0.256880134344101,2.45000004768372,0.0,0.0,,3.4849259853363,10.4352607727051,2.60773539543152,0.252102106809616,135.471725463867,17.7181053161621,1.92890560626984,1.07690334320068,2.49486064910889,2.4371,0.0,8.43482303619385,14.0050926208496,0.161911249160767,387.651123046875,0.0
InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,0.0577350258827209,0.0,0.0577163957059383,11.9964609146118,0.322912067174911,0.0,0.0,0.202133685350418,1.41421353816986,0.0,1.57000005245209,0.0,0.0,52.8199996948242,0.415282636880875,6.71138143539429,0.136997327208519,0.350320219993591,69.379508972168,8.97244930267334,0.0471249334514141,0.288675129413605,0.0129099441692233,0.0787,0.333333333333333,13.0096454620361,15.9982585906982,0.205584391951561,184.384460449219,0.0
InChI%3D1S%2FC7H6N4O3S%2Fc8-10-7-9-4%283-15-7%295-1-2-6%2814-5%2911%2812%2913%2Fh1-3H%2C8H2%2C%28H%2C9%2C10%29,0.35037836432457,4.0,,11.9989995956421,,0.499262422323227,0.111281804740429,,5.69378614425659,0.119003258645535,1.35000002384186,0.0,0.338061690330505,138.139999389648,2.42537569999695,9.82960891723633,1.62788236141205,,,12.0112419128418,0.826438367366791,1.03745746612549,0.70060408115387,2.1201,0.1875,,31.9720726013184,,,2.0
InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.551823198795319,1.0,0.136426642537117,11.8500003814697,1.2079039812088,0.25716707110405,0.0445750132203102,0.260941922664642,7.5181999206543,0.0474097840487957,2.23000001907349,,0.0,82.25,2.96345019340515,11.9949417114258,1.9982715845108,0.204258933663368,98.500015258789,16.7164840698242,2.1247763633728,1.29103946685791,1.86323297023773,1.2522,0.111111111111111,6.2940616607666,15.9969263076782,0.218649342656136,298.967010498047,
InChI%3D1S%2FC4H4N2OS%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.191899105906487,2.0,1.0317454668396e-09,11.9985370635986,5.37415401069552e-09,0.16666667163372,0.0166666675359011,0.358303397893906,2.14913988113403,0.0298142395913601,1.46000003814697,0.0,0.0,84.8099975585938,0.843632221221924,8.70703887939453,0.508315861225128,0.39274725317955,51.1740798950195,9.29282760620117,0.235394597053528,0.577350258827209,0.176258653402328,0.4709,0.0,14.2384996414185,31.972677230835,0.250124216079712,209.230728149414,0.0
InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.200000002980232,0.0,0.0883366838097572,11.9989995956421,0.291067391633987,0.0,0.0,0.351250052452087,0.0,0.0,1.35000002384186,1.0,1.0,32.6699981689453,0.163299322128296,5.63900327682495,0.0,0.565301597118378,68.3570709228516,8.17724227905273,0.0,0.40824830532074,0.0,0.2294,0.25,4.77840852737427,16.0168151855469,0.138189539313316,290.749084472656,1.0
InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,0.325885802507401,4.0,0.0309878531843424,11.8500003814697,0.343273162841797,0.262891709804535,0.0555555559694767,0.159504398703575,14.0599384307861,0.0543142966926098,2.55999994277954,0.0,0.0,26.0200004577637,2.08823871612549,9.5301446914673,1.31790840625763,0.339121103286743,157.140441894531,11.4750699996948,0.630112171173096,0.910683631896973,0.66829913854599,3.0749,0.0666666666666667,7.47097969055176,18.998405456543,0.139150008559227,450.883178710938,0.0
InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.120710678398609,0.0,0.144667595624924,11.9989995956421,0.727065682411194,0.0,0.0,0.243117645382881,0.81649661064148,0.0,1.12999999523163,1.0,1.0,96.9800033569336,0.654852211475372,7.19338083267212,0.280117720365524,0.324373096227646,71.7458801269531,9.27044868469238,0.151606187224388,0.5,0.0591247007250786,-0.5451,0.5,5.46876430511475,16.0169315338135,0.192047834396362,216.383148193359,1.0
InChI%3D1S%2FC42H50Cl4N2O4%2Fc1-42-17-16-36-35-13-11-34%2851-40%2849%2926-29-2-7-32%288-3-29%2947%2822-18-43%2923-19-44%2928-31%2835%296-12-37%2836%2938%2842%2914-15-39%2842%2952-41%2850%2927-30-4-9-33%2810-5-30%2948%2824-20-45%2925-21-46%2Fh2-5%2C7-11%2C13%2C28%2C36-39H%2C6%2C12%2C14-27H2%2C1H3,1.99965810775757,7.0,0.041100911796093,11.9984951019287,2.00947690010071,1.0843780040741,0.354475796222687,0.26944962143898,50.0928421020508,0.58070033788681,4.98000001907349,2.0,0.0,59.0800018310547,11.5764141082764,11.9044675827026,9.00854682922363,0.0929680615663528,996.580444335938,61.6755218505859,7.32278966903687,3.38625907897949,8.85549831390381,9.41330000000001,0.315789473684211,0.190628990530968,34.9720153808594,0.0808625519275665,1196.47033691406,2.0
InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.416653126478195,3.0,0.0167359672486782,11.9935121536255,0.100733287632465,0.20412415266037,0.0240562614053488,0.412998139858246,5.85380077362061,0.0652223899960518,2.00999999046326,0.0,0.0,26.0200004577637,1.46694386005402,8.65001678466797,0.865769684314728,0.49341893196106,70.5262756347656,8.50565624237061,0.6297926902771,0.760079681873322,0.670455992221832,2.2306,0.0,9.3879222869873,34.9688529968262,0.202622637152672,330.685424804688,0.0
InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,1.90012776851654,0.0,0.201271250844002,11.998706817627,0.680162310600281,0.0,0.0,0.294703423976898,0.0,0.0,1.12999999523163,0.0,0.0,40.4599990844727,0.878310084342957,10.2115564346313,0.0,0.342811048030853,21.849235534668,4.53962087631226,0.376418590545654,1.65470051765442,0.0,1.5911,0.166666666666667,6.77543163299561,34.9710578918457,0.298995167016983,191.853652954102,0.0
InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,0.804750144481659,4.0,0.127633392810822,11.9985313415527,1.58774089813232,0.198741674423218,0.020833333954215,0.221966147422791,8.04132747650146,0.0812850072979927,1.57000005245209,0.0,0.0,54.5699996948242,3.59411907196045,11.0784463882446,2.09565162658691,0.17981643974781,140.391937255859,25.7048625946045,1.88407516479492,1.93663287162781,2.41619873046875,5.6015,0.263157894736842,1.59262108802795,34.9720077514648,0.287738502025604,509.893676757812,1.0
InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,0.471288859844208,2.0,0.0962553918361664,11.8500003814697,1.1134375333786,0.359116762876511,0.172115340828896,0.166545927524567,9.28654956817627,0.193159401416779,1.89999997615814,0.0,0.0,105.199996948242,3.40361046791077,10.5310735702515,2.51868653297424,0.209673345088959,146.739517211914,16.2648983001709,1.34551644325256,0.826132595539093,1.3109050989151,1.6779,0.133333333333333,11.4800491333008,31.9720726013184,0.0993306338787079,390.255981445312,0.0
InChI%3D1S%2FC33H40N2O9%2Fc1-38-19-7-8-20-21-9-10-35-16-18-13-27%2844-32%2836%2917-11-25%2839-2%2930%2841-4%2926%2812-17%2940-3%2931%2842-5%2928%2833%2837%2943-6%2922%2818%2915-24%2835%2929%2821%2934-23%2820%2914-19%2Fh7-8%2C11-12%2C14%2C18%2C22%2C24%2C27-28%2C31%2C34H%2C9-10%2C13%2C15-16H2%2C1-6H3,1.58789002895355,7.0,0.201659843325615,11.8999996185303,4.40578079223633,1.11555051803589,0.277948379516602,0.319563120603561,35.1200637817383,0.577194035053253,3.88000011444092,1.0,0.333333343267441,0.0,10.2356986999512,11.7665977478027,8.27141380310059,0.099928416311741,574.139465332031,63.8826942443848,6.64595460891724,2.90588569641113,9.32569599151611,4.3232,0.204081632653061,0.119525603950024,16.0029983520508,0.0778286159038544,725.051940917969,2.0
InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,0.079056940972805,0.0,0.098692074418068,11.9963550567627,0.711886465549469,0.0,0.0,0.174801290035248,1.80720400810242,0.0,1.89999997615814,0.0,0.0,44.0800018310547,1.01713347434998,7.10289907455444,0.542445302009583,0.409587323665619,92.2151489257812,14.21169090271,0.0395284704864025,0.40824830532074,0.0279508493840694,2.102,0.571428571428571,10.2531681060791,15.9979429244995,0.257579475641251,259.009826660156,0.0
InChI%3D1S%2FC8H6N4O4S%2Fc1-4%2813%299-8-11-10-7%2817-8%295-2-3-6%2816-5%2912%2814%2915%2Fh2-3H%2C1H3%2C%28H%2C9%2C11%2C13%29,0.508303105831146,2.0,0.00378842791542411,11.9962921142578,0.0655053779482841,0.464041620492935,0.0902296081185341,0.121399000287056,3.71151256561279,0.106034249067307,1.35000002384186,0.0,0.504717230796814,145.570007324219,2.48601484298706,10.5850076675415,1.76368987560272,0.233011990785599,112.269256591797,15.0844488143921,1.01033639907837,1.44570577144623,0.884591519832611,2.8374,0.166666666666667,7.53840160369873,31.9720726013184,0.157428368926048,405.787475585938,2.0
InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29,3.14041566848755,0.0,0.16434046626091,11.8900003433228,2.2357234954834,0.976046919822693,0.349779695272446,0.39982533454895,18.9452610015869,0.762946903705597,3.54999995231628,0.0,0.0,,8.36875534057617,12.4836111068726,7.11162328720093,0.182485312223434,320.655517578125,41.9954528808594,9.32795143127441,4.10454368591309,12.5017881393433,4.9307,0.0666666666666667,2.54651761054993,15.9959278106689,0.11506749689579,522.339965820312,0.0
InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.150000005960464,0.0,0.0712287575006485,11.9966869354248,0.295992583036423,0.0,0.0,0.331128090620041,0.0,0.0,1.12999999523163,1.0,1.0,76.75,0.428999245166779,6.44700574874878,0.0386698320508003,0.404590845108032,41.0715370178223,7.08403491973877,0.0477985441684723,0.569035589694977,0.00912870932370424,0.0924,0.333333333333333,12.3979816436768,15.9982595443726,0.281978189945221,173.23876953125,1.0
InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,0.117851130664349,1.0,0.056286659091711,11.8500003814697,0.41929018497467,0.0721687823534012,0.0320750139653683,0.189303994178772,3.96540641784668,0.0226804614067078,2.00999999046326,0.0,0.0,38.0499992370605,1.14901089668274,8.31838130950928,0.713712811470032,0.315056979656219,88.9859390258789,9.61207008361816,0.219913199543953,0.20412415266037,0.169289261102676,0.6499,0.222222222222222,6.55111074447632,14.0040807723999,0.164114952087402,330.370269775391,0.0
InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.219913199543953,2.0,0.0332355499267578,11.9967565536499,0.225004643201828,0.282117545604706,0.0532932952046394,0.296808570623398,8.44211196899414,0.0708615332841873,2.23000001907349,0.0,0.0,44.4799995422363,1.79486393928528,8.57438373565674,1.22033607959747,0.354353904724121,90.3958358764648,11.6196556091309,0.569400668144226,0.622008442878723,0.627074122428894,1.793,0.0,7.12466716766357,15.9977855682373,0.340491086244583,277.593078613281,1.0
InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,0.0,0.128883898258209,11.997163772583,0.23952342569828,0.0,0.0,0.253047406673431,0.0,0.0,1.57000005245209,0.0,0.0,12.5299997329712,0.0,3.97737240791321,0.0,1.0,57.5000038146973,6.28882789611816,0.0,0.0,0.0,0.0166,0.0,52.2871971130371,15.9974164962769,0.187773495912552,215.068954467773,0.0
InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,0.753454327583313,2.0,0.117091961205006,11.8999996185303,1.12879943847656,0.722711324691772,0.151780605316162,0.297511577606201,8.77423095703125,0.310428500175476,2.55999994277954,0.0,0.0,,3.9448356628418,11.0772953033447,3.04431939125061,0.244077041745186,182.94807434082,19.9045181274414,2.75430274009705,1.21379792690277,3.79187703132629,2.7455,0.0,8.34603691101074,14.0050935745239,0.156769096851349,450.542449951172,0.0
InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,0.240902841091156,3.0,0.0154485842213035,11.8500003814697,0.116517409682274,0.301472395658493,0.0573895946145058,0.259203791618347,6.89817905426025,0.0598532035946846,1.67999994754791,0.0,0.447213590145111,71.5999984741211,1.56345641613007,8.202392578125,0.991229474544525,0.310149908065796,100.615249633789,10.2284488677979,0.51336658000946,0.833333313465118,0.456104904413223,1.9943,0.0769230769230769,3.93704223632812,15.9959211349487,0.146474212408066,380.728973388672,2.0
InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,0.340259999036789,2.0,0.013655330054462,11.8999996185303,0.195879831910133,0.523541152477264,0.0809129029512405,0.11198528110981,5.89347696304321,0.0591005310416222,1.35000002384186,1.0,1.33748066425323,124.220001220703,1.85359787940979,8.25598335266113,1.13159239292145,0.211434304714203,112.427024841309,13.9892416000366,0.549318671226501,1.39516818523407,0.385653704404831,0.8105,0.166666666666667,8.32158756256104,15.9989347457886,0.209901332855225,343.139587402344,3.0
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.16666667163372,2.0,0.00697226822376251,11.9935512542725,0.0388473011553288,0.16666667163372,0.0277777779847383,0.443094223737717,4.29827976226807,0.0320750139653683,1.89999997615814,0.0,0.0,52.0400009155273,0.996011316776276,7.88406467437744,0.51089733839035,0.372716456651688,66.892707824707,7.42565584182739,0.222222223877907,0.471404522657394,0.19245009124279,0.851,0.0,6.77305936813354,14.0092792510986,0.153498813509941,275.081848144531,0.0
InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,2.70293641090393,0.0,0.18585179746151,11.9985313415527,1.24235165119171,2.36799788475037,0.685173511505127,0.297850668430328,4.47979211807251,2.18948459625244,1.78999996185303,0.0,0.0,0.0,8.60579872131348,15.644510269165,6.59653854370117,0.143333062529564,37.3306007385254,8.40603542327881,16.0753898620605,2.61046195030212,26.106128692627,5.2415,0.0,9.13556671142578,34.9749450683594,0.199757322669029,441.403076171875,0.0
InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.136082768440247,0.0,9.95178339735503e-09,11.8000001907349,4.32432045727182e-08,0.16666667163372,0.0277777779847383,0.4955894947052,5.65685415267944,0.0226804614067078,1.89999997615814,0.0,0.0,34.1399993896484,0.823732376098633,7.11116981506348,0.439643979072571,0.465003460645676,48.1937942504883,6.28882789611816,0.123928338289261,0.577350258827209,0.122796855866909,0.2506,0.0,22.5789241790771,15.9959173202515,0.286902904510498,222.033111572266,2.0
InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,0.345009863376617,3.0,,11.9937677383423,,0.339345902204514,0.0544982254505157,,10.751633644104,0.0521887913346291,1.89999997615814,0.0,0.0,116.180000305176,2.12089276313782,9.94519424438477,1.34816884994507,,,13.8336563110352,0.706646740436554,1.34020686149597,0.619822919368744,3.3799,0.210526315789474,,16.0016937255859,,,2.0
InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,0.813982486724854,4.0,0.0459876954555511,11.9933195114136,0.964483261108398,0.19245009124279,0.0555555559694767,0.123962968587875,15.6241292953491,0.0526229776442051,3.0,2.0,0.0,23.5499992370605,3.29178237915039,9.6077947616577,1.98856115341187,0.229445099830627,261.707946777344,26.7821407318115,1.33704519271851,1.52578341960907,1.24900186061859,3.0496,0.19047619047619,8.7494764328003,15.9949197769165,0.153807818889618,562.993408203125,1.0
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,0.159026205539703,11.998706817627,0.395290672779083,0.0,0.0,0.287999719381332,0.0,0.0,1.46000003814697,0.0,0.0,0.0,0.642857134342194,6.81075191497803,0.0,0.5,46.7241859436035,5.21282815933228,0.0,0.0,0.0,1.464,0.333333333333333,36.4759864807129,34.9701538085938,0.198054999113083,301.220977783203,0.0
InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,0.351763039827347,0.0,0.139547243714333,11.9963550567627,1.02085626125336,0.0,0.0,0.397565692663193,4.32674884796143,0.0,1.35000002384186,1.0,0.0,115.139999389648,1.07660162448883,8.50413036346436,0.741566359996796,0.160442620515823,79.5240936279297,14.6928634643555,0.44395050406456,1.42886900901794,0.307429105043411,-6.879,0.5,4.37274694442749,16.0007858276367,0.132578030228615,90.5170059204102,3.0
InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.133956387639046,0.0,0.162807807326317,,1.00264084339142,0.0,0.0,0.228412687778473,0.5,0.0,0.910000026226044,1.0,2.14913988113403,102.690002441406,0.77624100446701,,0.390444695949554,0.293685853481293,60.4886779785156,9.8664493560791,0.213745668530464,0.705118358135223,0.134336724877357,0.229,0.5,7.81073522567749,,0.211747899651527,313.160217285156,3.0
InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,0.684508442878723,2.0,0.0164131559431553,11.8500003814697,0.226673692464828,0.520005404949188,0.0920138880610466,0.312506079673767,25.0513782501221,0.168719559907913,3.66000008583069,0.0,0.0,0.0,4.44310855865479,11.7756671905518,3.40493202209473,0.0776126235723495,145.798431396484,17.4913120269775,2.85303997993469,1.20700895786285,4.01821756362915,5.763,0.0,1.12277364730835,12.1502704620361,0.0791637524962425,478.970855712891,0.0
InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,0.463183611631393,2.0,0.0942945554852486,11.9989995956421,0.954017579555511,0.260491460561752,0.152777776122093,0.147857010364532,9.28654956817627,0.131878897547722,1.78999996185303,0.0,0.16666667163372,,3.11246466636658,10.4095087051392,2.25085806846619,0.259665191173553,99.2971420288086,14.0348634719849,1.20815372467041,1.12200844287872,1.13007295131683,2.6541,0.125,9.83503341674805,31.9720726013184,0.173182725906372,410.157135009766,2.0
InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.33947429060936,3.0,0.0127052590250969,11.8500003814697,0.0910610258579254,0.175366476178169,0.0240562614053488,0.319422960281372,5.85380077362061,0.0487034358084202,1.78999996185303,0.0,0.0,60.1599998474121,1.47363948822021,8.2379035949707,0.74143785238266,0.415920585393906,78.5077590942383,9.34165573120117,0.487679213285446,0.971404492855072,0.521502315998077,2.0086,0.0909090909090909,7.6316704750061,15.9959201812744,0.176108047366142,356.043670654297,2.0
InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,1.08959853649139,1.0,0.0997967422008514,11.9989995956421,1.4371794462204,0.610585689544678,0.143923744559288,0.165270552039146,7.12982368469238,0.203078404068947,2.00999999046326,3.0,0.0,,4.07824754714966,11.2671213150024,3.02610349655151,0.147143453359604,213.677307128906,32.8249320983887,2.96248936653137,2.76260161399841,3.5044686794281,1.5041,0.181818181818182,3.46133518218994,31.9728298187256,0.144197314977646,481.4091796875,3.0
InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,1.88350570201874,0.0,0.0896399542689323,11.9988422393799,1.33085215091705,0.0,0.0,0.347610801458359,5.5027928352356,0.0,1.24000000953674,0.0,0.0,54.5699996948242,8.80783653259277,10.6298980712891,2.1695032119751,0.148298472166061,265.051422119141,38.324104309082,2.17406964302063,1.79280209541321,2.11522603034973,5.6195,0.631578947368421,0.684186279773712,78.9233703613281,0.239105775952339,701.250549316406,1.0
InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,0.331849694252014,1.0,0.144254609942436,11.8500003814697,1.47418940067291,0.0589255653321743,0.0320750139653683,0.290617078542709,9.42196369171143,0.0185185186564922,2.00999999046326,0.0,0.0,106.620002746582,2.11344957351685,9.7864465713501,1.32482039928436,0.153296291828156,137.242950439453,19.1368980407715,0.661472856998444,1.14982986450195,0.678584933280945,1.789,0.411764705882353,6.32153940200806,15.9979295730591,0.129555895924568,283.159606933594,0.0
InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,0.0,0.0,0.14215911924839,11.9989995956421,0.612934350967407,0.0,0.0,0.176009446382523,0.0,0.0,1.57000005245209,0.0,0.0,38.0499992370605,0.262188702821732,6.30200624465942,0.0833333358168602,0.384097784757614,85.7626495361328,7.42565584182739,0.0,0.0,0.0,-0.3643,0.5,15.2946529388428,14.1130771636963,0.20003280043602,300.838745117188,0.0
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.421290040016174,4.0,0.0851042419672012,11.8500003814697,1.03748369216919,0.284517794847488,0.0555555559694767,0.099419429898262,12.3619976043701,0.0702150091528893,2.45000004768372,0.0,0.0,35.25,2.18141603469849,8.57056617736816,1.30057799816132,0.305756390094757,134.477096557617,12.6080703735352,0.540796756744385,0.98559856414795,0.602014720439911,3.7145,0.125,4.32767486572266,34.9688529968262,0.122446238994598,446.854278564453,0.0
InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,0.727733850479126,6.0,0.06650710105896,11.9974088668823,1.03255879878998,0.276854544878006,0.0481125228106976,0.148383602499962,14.4383792877197,0.0817336365580559,1.89999997615814,0.0,0.0,80.6699981689453,3.17750811576843,9.57289028167725,2.01516962051392,0.168365985155106,98.721694946289,15.8114490509033,1.37565720081329,3.05568814277649,1.51420867443085,3.946,0.2,5.87851285934448,34.9688529968262,0.214147239923477,445.881042480469,3.0
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,0.0,3.90691167594188e-17,11.998706817627,9.86016296996603e-17,0.0,0.0,3.7904953481549e-11,0.0,0.0,1.46000003814697,0.0,0.0,0.0,0.321428567171097,6.08241701126099,0.0,0.5,46.7898902893066,0.839999973773956,0.0,0.0,0.0,1.3824,0.0,42.0889625549316,34.9701538085938,0.5,323.579528808594,0.0
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.70710676908493,0.0,0.260021984577179,11.9988565444946,1.22022688388824,0.0,0.0,0.351900100708008,0.0,0.0,1.57000005245209,0.0,0.0,40.4599990844727,3.6167619228363,11.2255029678345,1.89259576797485,0.367468804121017,59.8591041564941,13.5120697021484,3.27932834625244,0.70710676908493,0.0,0.7472,0.5,10.0883502960205,78.91943359375,0.195151627063751,254.347076416016,0.0
InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.40824830532074,0.0,0.108486473560333,11.9989995956421,0.510519742965698,0.0,0.0,0.281729429960251,1.0,0.0,1.57000005245209,0.0,0.0,38.6599998474121,0.460573554039001,6.83800363540649,0.179500222206116,0.455862015485764,78.551155090332,11.3928632736206,0.0745356008410454,0.40824830532074,0.0304290316998959,1.3404,0.5,10.8792791366577,16.0168704986572,0.215010657906532,305.902008056641,1.0
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.25,0.0,0.101047746837139,11.9985990524292,0.377020210027695,0.0,0.0,0.423869282007217,1.0,0.0,1.78999996185303,0.0,0.0,0.0,0.684365212917328,7.40600967407227,0.0,0.456997215747833,64.131103515625,8.07244873046875,0.0,0.40824830532074,0.0,1.8013,0.25,30.7813892364502,34.9693794250488,0.188508883118629,323.398895263672,0.0
InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,0.0,0.180222287774086,11.9989070892334,0.459471136331558,0.0,0.0,0.325477868318558,0.0,0.0,1.46000003814697,0.0,0.0,20.2299995422363,0.439155042171478,7.22680854797363,0.0,0.736854016780853,37.7021713256836,6.75603485107422,0.0,0.0,0.0,0.3736,0.333333333333333,26.1050491333008,78.9185180664062,0.392007440328598,189.486236572266,0.0
InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,2.56434440612793,0.0,0.180723607540131,11.9985370635986,1.3337299823761,2.0444324016571,0.54183828830719,0.397490233182907,0.0,1.89923989772797,1.35000002384186,0.0,0.0,74.5999984741211,7.72673320770264,15.1798362731934,5.53736019134521,0.162827834486961,64.2089233398438,8.80882835388184,14.6585521697998,3.01980042457581,22.8885707855225,0.5641,0.1,3.46395230293274,34.9739608764648,0.13060587644577,329.476196289062,2.0
InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.16666667163372,2.0,0.145373433828354,11.8500003814697,1.45731902122498,0.144337564706802,0.0641500279307365,0.200304672122002,7.16293048858643,0.0320750139653683,2.55999994277954,0.0,0.0,24.0599994659424,1.89875328540802,8.66844177246094,1.18730998039246,0.226301282644272,116.627799987793,13.118483543396,0.304558366537094,0.40824830532074,0.280080646276474,3.1256,0.2,2.87266802787781,14.0040864944458,0.15037402510643,412.543731689453,0.0
InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,0.358413755893707,1.0,0.000581387081183493,11.8500003814697,0.00616736011579633,0.648104131221771,0.110759600996971,0.222288623452187,14.3335838317871,0.144879311323166,2.55999994277954,0.0,0.0,39.1599998474121,2.40076661109924,9.73057842254639,1.74369370937347,0.336024343967438,122.409950256348,11.0948629379272,1.04772436618805,0.894173979759216,1.22619199752808,3.1682,0.0,7.49299049377441,15.9949178695679,0.135117962956429,393.751617431641,0.0
InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,0.508329510688782,0.0,0.135466650128365,11.9962921142578,1.51257157325745,0.0,0.0,0.157713606953621,3.96671056747437,0.0,1.24000000953674,1.0,1.41421353816986,163.25,2.09698867797852,9.061354637146,0.978321194648743,0.148254826664925,143.527969360352,20.2941055297852,0.80254328250885,1.25867366790771,0.765779078006744,-2.8439,0.470588235294118,5.02855587005615,16.0016536712646,0.0891048386693001,250.015655517578,2.0
InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.759714424610138,6.0,0.02887973934412,11.9985513687134,0.207845598459244,0.211374327540398,0.015625,0.312017560005188,0.0,0.0949643030762672,1.57000005245209,0.0,0.0,9.22999954223633,3.61572241783142,11.2708101272583,2.03931617736816,0.354042232036591,51.3549766540527,7.29562091827393,3.11297369003296,1.09833323955536,3.9619312286377,4.9622,0.0769230769230769,4.81954050064087,34.9729766845703,0.135009005665779,403.966552734375,0.0
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.85042005777359,6.0,4.21100443404043e-09,11.9985628128052,2.39395490098104e-08,0.222222223877907,0.015625,0.499997615814209,0.0,0.106302507221699,1.46000003814697,0.0,0.0,0.0,4.0044116973877,11.3837738037109,2.00220584869385,0.16666667163372,16.0233001708984,2.51999998092651,3.65978360176086,1.15470051765442,4.78164720535278,5.607,0.0,9.4163999557495,34.9739570617676,0.16666667163372,384.243408203125,0.0
InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29,0.479508548974991,4.0,0.105920746922493,11.9884653091431,1.71554851531982,0.238366767764091,0.0463488511741161,0.335039108991623,13.511736869812,0.0610123760998249,2.45000004768372,0.0,0.0,98.0899963378906,3.81906700134277,10.0594606399536,2.58819675445557,0.169479683041573,278.046417236328,29.9773826599121,1.31477117538452,1.16873979568481,1.40191173553467,2.4621,0.375,3.36895895004272,16.0061473846436,0.102789171040058,512.296508789062,1.0
InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,0.213915511965752,2.0,,11.9989995956421,,0.243120849132538,0.0348563715815544,,4.14186000823975,0.0299908090382814,1.24000000953674,0.0,0.365148365497589,127.430000305176,1.15478324890137,7.75269746780396,0.666757762432098,0.223942279815674,173.77604675293,10.3912420272827,0.263820767402649,1.11237239837646,0.180461868643761,1.1273,0.285714285714286,4.73219537734985,16.0169982910156,0.168795615434647,411.273712158203,2.0
InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,0.454823195934296,4.0,0.0252500735223293,11.8500003814697,0.347699671983719,0.597037613391876,0.121272623538971,0.173099145293236,11.1945810317993,0.122438780963421,2.45000004768372,1.0,0.81649661064148,,2.90826559066772,9.97917556762695,1.91006326675415,0.214430093765259,134.007781982422,17.078483581543,1.24023616313934,1.06423509120941,1.33216655254364,2.0479,0.0526315789473684,7.82488918304443,14.0061006546021,0.146045953035355,371.238647460938,0.0
InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,0.129099443554878,0.0,0.0972621068358421,11.789999961853,0.699419796466827,0.0,0.0,0.190454319119453,0.0,0.0,1.89999997615814,1.0,0.0,29.2600002288818,0.727216303348541,7.91100692749023,0.40618097782135,0.310662299394608,106.845222473145,13.118483543396,0.148442402482033,0.288675129413605,0.0608580633997917,0.5341,0.571428571428571,4.98661947250366,14.0040798187256,0.159336507320404,368.480499267578,0.0
InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,0.486962258815765,5.0,0.0124397194013,11.8500003814697,0.149883106350899,0.421664476394653,0.0674590393900871,0.208203718066216,17.832727432251,0.114565081894398,2.67000007629395,0.0,0.0,60.1599998474121,2.94919228553772,10.0913963317871,2.11701822280884,0.246772617101669,119.533134460449,11.0948629379272,1.49037802219391,1.21790635585785,1.90745329856873,2.0442,0.0,5.56006097793579,15.9959230422974,0.158551320433617,376.082946777344,2.0
InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,0.870458662509918,5.0,0.0879379585385323,11.8500003814697,1.32010686397552,0.309195280075073,0.0422115363180637,0.215290814638138,7.8993673324585,0.0762082859873772,2.00999999046326,0.0,0.0,106.349998474121,3.15368890762329,11.4853992462158,2.12812280654907,0.196721315383911,169.539505004883,24.4208984375,1.48014712333679,2.26496386528015,1.45091581344604,2.5572,0.15,4.40337991714478,31.9720726013184,0.160878926515579,391.907287597656,2.0
InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0833333358168602,0.0,0.0236751046031713,11.988787651062,0.131056487560272,0.0,0.0,0.15381084382534,0.5,0.0,1.67999994754791,0.0,0.0,26.2999992370605,0.249296993017197,5.5402684211731,0.117354027926922,0.456663727760315,76.3919906616211,9.43324184417725,0.0340206921100616,0.40824830532074,0.0,0.693,0.4,5.3581690788269,16.0060234069824,0.418607264757156,271.535034179688,1.0
InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.359116762876511,4.0,0.0256206505000591,11.8500003814697,0.32577183842659,0.262891709804535,0.0555555559694767,0.132006213068962,14.0599384307861,0.0598527938127518,2.55999994277954,0.0,0.0,52.0400009155273,2.15470051765442,9.60494995117188,1.35113930702209,0.294637829065323,168.790954589844,11.7984838485718,0.66037505865097,0.910683631896973,0.709639012813568,2.518,0.0666666666666667,6.22198247909546,14.0040864944458,0.120897382497787,462.454681396484,0.0
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.160987630486488,2.0,0.0307674221694469,11.8500003814697,0.186137229204178,0.294627815485001,0.0867033451795578,0.294992685317993,6.6689920425415,0.0820131227374077,2.23000001907349,,0.0,13.1400003433228,1.6015739440918,8.19418430328369,1.12212014198303,0.604933142662048,101.371284484863,10.6616563796997,0.517322719097137,0.333333343267441,0.391456961631775,2.4328,0.0,19.3985137939453,15.9949169158936,0.138233885169029,366.625335693359,
InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,0.445074915885925,2.0,0.052114125341177,11.994402885437,0.487504154443741,0.648104131221771,0.167853087186813,0.219086036086082,11.6125192642212,0.238151401281357,2.33999991416931,0.0,0.0,48.7700004577637,3.10871005058289,10.1208868026733,2.41802954673767,0.264376759529114,136.342269897461,15.5316905975342,1.59889698028564,0.894173979759216,1.89863610267639,2.1287,0.0,9.31269931793213,14.0085563659668,0.169619515538216,384.357757568359,0.0
InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,0.49255433678627,0.0,0.109117977321148,11.9989995956421,0.520365417003632,0.0,0.0,0.153608977794647,0.0,0.0,1.24000000953674,0.0,0.0,51.75,0.643032848834991,7.58499145507812,0.0,0.406947672367096,75.440803527832,14.9512424468994,0.0589993596076965,1.56066012382507,0.0,0.6732,0.2,6.88410806655884,31.9748306274414,0.393882721662521,316.067047119141,2.0
InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,0.117851130664349,0.0,0.0560217350721359,11.9968357086182,0.46348112821579,0.0721687823534012,0.0340206921100616,0.0983234643936157,2.14913988113403,0.0196418557316065,1.89999997615814,0.0,0.0,21.7600002288818,0.775148153305054,6.24827432632446,0.379045605659485,0.410623252391815,102.785423278809,14.7640695571899,0.0340206921100616,0.20412415266037,0.0196418557316065,0.5878,0.5,4.68932771682739,15.997784614563,0.115014210343361,322.433013916016,0.0
InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,0.105409257113934,0.0,0.115856111049652,11.9887399673462,0.790995061397552,0.0,0.0,0.139499962329865,0.0,0.0,1.67999994754791,1.0,0.0,46.3300018310547,0.905259847640991,7.1509051322937,0.3933926820755,0.317749559879303,85.8310470581055,14.0764837265015,0.0831336602568626,0.288675129413605,0.0742212012410164,0.1186,0.571428571428571,14.6505680084229,16.0059261322021,0.227410063147545,259.921722412109,1.0
InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,0.22266361117363,0.0,0.0842744931578636,11.9887399673462,0.396965622901917,0.117851130664349,0.111331805586815,0.30427286028862,1.88988161087036,0.0322748608887196,1.78999996185303,1.0,0.0,20.3099994659424,1.30992031097412,7.24850797653198,0.783014297485352,0.495842397212982,63.2927017211914,12.7768630981445,0.425282508134842,0.471404522657394,0.129099443554878,0.1765,0.0,21.8734741210938,16.0059242248535,0.358125895261765,227.83268737793,1.0