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

SMILES,VCH-6,ATSm2,VPC-4,SCH-7,ATSc3,VPC-5,ATSc4,VC-3,VCH-7,TopoPSA,MDEC-23,geomShape,ATSc5,MDEN-23,MDEC-13,VP-1,C2SP3,Kier2,VP-2,khs.sssN,VP-3,Kier3,VP-4,SC-3,ATSm1,ATSc1,khs.sOH,fragC,khs.dO,ATSc2
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,5.95173740386963,0.163663417100906,0.0,-0.00440725963562727,0.0,-0.000162440846906975,0.231455028057098,0.0,0.0,1.0,0.605433464050293,0.0,0.0,1.41421353816986,1.61742353439331,0.0,2.25,1.13646697998047,0.0,0.375792592763901,4.0,0.0,0.40824830532074,12.7127532958984,0.025400809943676,0.0,61.0099983215332,0.0,-0.0081307040527463
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,18.2570877075195,1.75631833076477,0.0,-0.0550944581627846,1.26254642009735,-0.00328892027027905,0.566946685314178,0.0,0.0,2.0,0.64533132314682,0.0205029882490635,0.0,0.0,4.14090394973755,1.0,3.20000004768372,3.15693640708923,0.0,3.37808275222778,3.0,0.642857134342194,0.288675129413605,100.228935241699,0.116667233407497,0.0,70.0299987792969,0.0,-0.0204532295465469
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%29,0.107306219637394,19.6618518829346,1.09627652168274,0.715386986732483,-0.0100867655128241,1.42181015014648,0.0310797151178122,0.544305682182312,0.158119574189186,64.9000015258789,6.98857831954956,0.771183669567108,0.032345786690712,0.877205312252045,3.57098054885864,5.02280521392822,0.0,4.03292179107666,3.87142848968506,1.0,2.75342798233032,1.76454293727875,1.88050019741058,1.29174244403839,17.7999401092529,0.300049245357513,0.0,601.049987792969,0.0,-0.193178653717041
InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.0240562614053488,14.3283681869507,0.492496848106384,0.144337564706802,-0.0449164845049381,0.624802708625793,0.15249215066433,0.235702261328697,0.0366521999239922,18.4599990844727,7.67819404602051,0.758163273334503,-0.120921172201633,0.0,2.62798619270325,4.13282871246338,1.0,5.671875,2.68213486671448,0.0,1.82799136638641,3.0,1.1742707490921,0.537457466125488,14.5489377975464,0.309429407119751,0.0,573.02001953125,0.0,-0.176810875535011
InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,0.0,7.78238534927368,0.551853060722351,0.0,0.158799096941948,0.0,-0.0644742920994759,0.327116638422012,0.0,20.3099994659424,0.0,0.77766489982605,0.0,0.0,1.0,1.88910484313965,0.0,2.22222232818604,1.4707156419754,1.0,0.689666748046875,3.0,0.0,0.666666686534882,14.8472108840942,0.237975254654884,0.0,91.0299987792969,1.0,-0.213312432169914
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0248451996594667,11.1906356811523,0.246518462896347,0.0589255653321743,0.0246929880231619,0.231603920459747,-0.0789599865674973,0.133333340287209,0.0124225998297334,71.5,3.94154000282288,0.80469673871994,0.091446541249752,0.0,0.0,2.71582722663879,0.0,4.0,1.6944066286087,0.0,1.04202055931091,2.28571438789368,0.569565117359161,0.402368932962418,11.8544330596924,0.18249736726284,1.0,199.039993286133,0.0,-0.0962546169757843
InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.0555555559694767,16.3323707580566,0.612238883972168,0.284517794847488,-0.00719576934352517,0.662076830863953,0.00160848628729582,0.428152352571487,0.0713587254285812,52.0400009155273,14.3116302490234,0.712593555450439,0.0099826417863369,0.0,0.0,4.92719125747681,1.0,5.36507940292358,3.65994000434875,0.0,2.36768674850464,3.5,1.50667929649353,0.98559856414795,15.7199764251709,0.0341497547924519,0.0,690.02001953125,0.0,-0.0120241148397326
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0226804614067078,7.99627590179443,0.106345199048519,0.102062076330185,-0.113162949681282,0.100116394460201,0.13036136329174,0.0680413842201233,0.00925925932824612,30.2099990844727,2.82842707633972,,-0.0509975180029869,0.0,0.0,1.91954565048218,3.0,2.34375,1.13327074050903,0.0,0.659336924552917,1.1851851940155,0.358319312334061,0.20412415266037,8.54893779754639,0.315179973840714,0.0,79.0199966430664,1.0,-0.123790875077248
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%29,0.0489014610648155,23.3530979156494,0.646697044372559,0.223191991448402,-0.0994371995329857,0.694247782230377,0.194078221917152,0.348440557718277,0.045953344553709,,11.6394462585449,0.801604390144348,-0.223642662167549,0.0,1.12580001354218,5.84641981124878,0.0,8.44444465637207,3.88898468017578,0.0,2.55472803115845,5.05785131454468,1.53438186645508,1.00886201858521,23.4033718109131,0.535376489162445,0.0,776.059997558594,2.0,-0.235154151916504
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%29,0.0277777779847383,24.2323989868164,0.910252571105957,0.107038088142872,-0.164350301027298,1.15270662307739,0.148728415369987,0.474745899438858,0.0320644564926624,66.5599975585938,10.9631490707397,0.818179786205292,0.00216780556365848,0.0,0.0,7.09253787994385,2.0,9.03125,4.93624353408813,1.0,3.12122869491577,5.87755107879639,2.16621041297913,1.10649311542511,36.6944198608398,0.423909604549408,1.0,1027.06005859375,1.0,-0.160487040877342
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%2C1-4H3,0.0277777779847383,29.9925518035889,1.36898148059845,0.096225045621395,0.196051120758057,1.51242673397064,-0.035453774034977,0.635919213294983,0.0277777779847383,52.5999984741211,19.6782150268555,0.94630342721939,-0.322182655334473,0.0,3.53208184242249,10.9991140365601,8.0,15.7889270782471,7.57551145553589,0.0,5.35370397567749,10.053539276123,3.17791032791138,1.15181839466095,31.0978755950928,0.544975399971008,0.0,3600.0400390625,2.0,-0.3643958568573
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,5.66418409347534,0.0,0.0,0.0034948168322444,0.0,0.0,0.0,0.0,13.1400003433228,0.0,0.343233495950699,0.0,0.0,0.0,1.76595902442932,1.0,1.44000005722046,1.03125095367432,0.0,0.594819009304047,0.639999985694885,0.340206921100616,0.0,5.77446889877319,0.147537589073181,0.0,101.01000213623,0.0,-0.0772636160254478
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,0.111542902886868,24.0,1.51496601104736,0.675262272357941,0.0,2.47072172164917,0.0,0.602670907974243,0.208587795495987,0.0,31.8787746429443,0.855304419994354,0.0,0.0,0.0,6.97008466720581,0.0,4.75,5.45373868942261,0.0,4.37090396881104,1.82082641124725,3.48949384689331,1.16105437278748,20.0,0.0,0.0,916.0,0.0,0.0
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0286887660622597,6.33237028121948,0.0,0.0,0.000813454913441092,0.0,0.00331744039431214,0.0,0.0,12.8900003433228,0.0,0.445632696151733,0.0,0.0,0.0,1.84973108768463,0.0,2.22222232818604,1.02456390857697,0.0,0.566487431526184,1.33333337306976,0.312602013349533,0.0,6.35998821258545,0.0791397169232368,0.0,91.0100021362305,0.0,-0.0437007546424866
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0240562614053488,9.16618537902832,0.602670907974243,0.20412415266037,0.000468422949779779,0.524786233901978,0.00116423820145428,0.394337564706802,0.0620014108717442,26.0200004577637,5.85380077362061,0.518728017807007,-0.0036170668900013,0.0,2.80396580696106,3.02670907974243,0.0,2.72222232818604,2.36004233360291,0.0,1.43473982810974,1.70414197444916,0.759900152683258,0.760079681873322,9.35998821258545,0.0171017944812775,0.0,328.010009765625,0.0,-0.00756432581692934
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%2C1H3,0.0641500279307365,25.1144771575928,1.02442514896393,0.144337564706802,-0.101993225514889,1.22328150272369,0.203186631202698,0.497566133737564,0.0357750318944454,12.4700002670288,11.8647785186768,0.632685244083405,-0.0878813937306404,0.0,1.19055080413818,7.84575653076172,1.0,9.90397834777832,5.4960994720459,1.0,3.62700366973877,6.328125,2.43783378601074,0.810617208480835,29.8472099304199,0.291793048381805,0.0,1516.03002929688,0.0,-0.149667173624039
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%2C1-4H3,0.692025065422058,36.6121978759766,6.72138071060181,2.28262734413147,-0.0642691105604172,11.7351980209351,0.102373585104942,2.52151727676392,1.61046206951141,60.439998626709,21.3274383544922,0.802102744579315,-0.143757075071335,0.0,8.54514408111572,11.2817268371582,5.0,6.50892877578735,10.8755655288696,0.0,9.59222602844238,2.5592212677002,8.29401969909668,3.60888528823853,39.8106307983398,0.539937973022461,0.0,3032.05004882812,3.0,-0.214192807674408
InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,0.0,8.99627590179443,0.507548272609711,0.0,-0.118175946176052,0.431605368852615,0.0974648296833038,1.29494667053223,0.0,29.4599990844727,1.0,0.716614246368408,-0.000637492572423071,0.0,1.41421353816986,3.23659682273865,1.0,3.23966932296753,3.27239799499512,0.0,0.757548272609711,8.0,0.370601147413254,1.96890842914581,10.5489377975464,0.252092689275742,1.0,504.019989013672,0.0,-0.0883537828922272
InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.0,5.28382921218872,0.0,0.0,-0.0941426753997803,0.0,0.0433878935873508,0.0,0.0,17.0699996948242,0.0,0.608465433120728,0.0,0.0,0.0,1.44573426246643,0.0,3.0,0.629576742649078,0.0,0.188982233405113,4.0,0.0,0.0,12.4872226715088,0.201686650514603,0.0,24.0200004577637,1.0,-0.0500885471701622
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,15.7586870193481,3.78763914108276,0.0,-0.121731474995613,0.954395353794098,0.0872979238629341,2.21354651451111,0.0,0.0,0.0,0.597106635570526,0.0,0.0,0.0,3.29882264137268,0.0,1.85185182094574,4.30751323699951,0.0,2.22692251205444,2.66666674613953,0.0,1.65470051765442,45.5637664794922,0.249357908964157,0.0,7.05000019073486,0.0,-0.0902454033493996
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%29,0.0535190440714359,32.2849731445312,1.62367284297943,0.348461717367172,0.0763043835759163,2.15419459342957,-0.0740996673703194,0.89188665151596,0.141539007425308,114.540000915527,11.4985065460205,0.672004699707031,-0.0252956040203571,0.0,3.82938742637634,9.23006629943848,1.0,10.222222328186,7.09303569793701,0.0,4.89977693557739,6.68244552612305,3.43097805976868,1.58041763305664,40.8293952941895,0.514551281929016,2.0,1752.07995605469,0.0,-0.298069924116135
InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.0,4.85826539993286,0.0577350258827209,0.0,0.00138602964580059,0.0,-0.00173709692899138,0.100000001490116,0.0,58.6100006103516,0.0,0.570554733276367,0.0,0.0,1.0,1.20541250705719,0.0,2.25,0.676313042640686,0.0,0.186834469437599,4.0,0.0,0.40824830532074,6.49444532394409,0.0986404120922089,1.0,80.0299987792969,0.0,-0.0489691384136677
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0240562614053488,9.16618537902832,0.59795218706131,0.20412415266037,0.000214335726923309,0.590509176254272,-0.00383385550230742,0.394337564706802,0.0620014108717442,26.0200004577637,5.85380077362061,0.532199442386627,0.00516740651801229,0.0,2.94168281555176,3.02670907974243,0.0,2.72222232818604,2.36004233360291,0.0,1.42530250549316,1.70414197444916,0.825623095035553,0.760079681873322,9.35998821258545,0.0173182040452957,0.0,328.010009765625,0.0,-0.00708272028714418
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%2C1-5H3,0.399425983428955,53.398307800293,7.09309577941895,1.06582605838776,-0.0861458033323288,12.0242528915405,0.133353546261787,3.03668212890625,0.893241763114929,29.5400009155273,38.9654388427734,0.814379096031189,-0.0011835447512567,0.0,8.45406913757324,19.0037002563477,12.0,15.4799995422363,16.6085777282715,1.0,13.2548694610596,7.84765625,10.9536046981812,3.69371318817139,61.3344345092773,0.461381554603577,0.0,8924.0498046875,1.0,-0.227630451321602
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.0580769516527653,14.3283681869507,0.473270982503891,0.310301214456558,0.0791313424706459,0.643812596797943,0.00869257375597954,0.235702261328697,0.0647992268204689,18.4599990844727,8.83114051818848,0.829864978790283,-0.00417374027892947,0.0,0.669432938098907,4.28429269790649,2.0,3.80622839927673,2.93761372566223,0.0,1.9756555557251,1.85950410366058,1.38513076305389,0.537457466125488,13.5489377975464,0.301699161529541,0.0,493.019989013672,0.0,-0.233780384063721
InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,0.0614449754357338,33.1357192993164,2.17456483840942,0.453905135393143,0.0102145653218031,3.44091868400574,-0.0514332093298435,1.01051509380341,0.17352993786335,60.1599998474121,14.0497217178345,0.885336756706238,-0.180026113986969,0.0,0.0,7.06558513641357,0.0,5.080078125,5.91639375686646,0.0,4.4208607673645,2.08601188659668,3.58255457878113,1.54314255714417,107.425109863281,0.302769124507904,0.0,442.049987792969,2.0,-0.0717527121305466
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.0240562614053488,10.9965543746948,0.388455599546432,0.184195280075073,-0.0213753432035446,0.43373367190361,0.0269944109022617,0.23848395049572,0.0375987067818642,61.2700004577637,5.85380077362061,0.777408599853516,-0.0351531729102135,0.0,0.965489387512207,2.92775654792786,0.0,3.40828394889832,2.00138759613037,0.0,1.2537579536438,1.99111115932465,0.752830326557159,0.6910440325737,11.4944448471069,0.186346635222435,0.0,310.029998779297,0.0,-0.0911379382014275
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0277777779847383,11.2731170654297,0.463156819343567,0.131445854902267,-0.0134109333157539,0.491504997014999,-0.00380472932010889,0.246155083179474,0.0402003787457943,34.1399993896484,4.29827976226807,0.567712366580963,-0.00809740088880062,0.0,1.41421353816986,2.91610550880432,0.0,3.40828394889832,2.04359650611877,0.0,1.31215047836304,1.99111115932465,0.768270313739777,0.705118358135223,11.9089260101318,0.0564448907971382,0.0,199.029998779297,2.0,-0.00296586193144321
InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.0,17.7372817993164,0.410997480154037,0.0,0.647864699363708,0.329927980899811,-0.425905048847198,0.182665541768074,0.0,54.5699996948242,0.0,0.730936050415039,0.106260575354099,0.0,0.0,2.3207380771637,0.0,3.11111116409302,1.49315094947815,0.0,1.00673413276672,2.22222232818604,0.33557802438736,0.926776707172394,16.7482891082764,0.57679146528244,0.0,200.050003051758,1.0,-0.616615951061249
InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,0.102062076330185,20.9488468170166,0.462400943040848,0.0721687823534012,0.126803621649742,0.758583724498749,-0.0253921505063772,0.439539194107056,0.0510310381650925,74.7799987792969,3.04182171821594,0.805258572101593,-0.0150663023814559,0.0,0.0,4.63450241088867,6.0,3.59999990463257,3.59427690505981,0.0,2.2754909992218,3.78698229789734,1.80025029182434,1.76478433609009,19.8111476898193,0.22983606159687,1.0,466.049987792969,2.0,-0.199945762753487
InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.0680413842201233,8.0,0.331927299499512,0.0721687823534012,-0.00294717820361257,0.343013048171997,-0.000382288068067282,0.16666667163372,0.039283711463213,0.0,3.96540641784668,0.64236718416214,0.00081233453238383,0.0,0.5,3.20790815353394,3.0,3.11111116409302,2.28023886680603,0.0,1.64295637607574,1.79999995231628,1.0310971736908,0.20412415266037,8.0,0.00488553149625659,0.0,344.0,0.0,-7.03271653037518e-05
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%2918,4.06130933761597,49.4208488464355,23.7589130401611,11.3125,-0.126361042261124,53.3493461608887,-0.694082379341125,5.75434112548828,13.5892601013184,0.0,0.0,0.588476479053497,0.196705862879753,0.0,0.0,10.3033609390259,2.0,2.33333325386047,13.6068620681763,0.0,17.2899150848389,0.478709995746613,15.9015398025513,5.0,114.553039550781,0.602841317653656,0.0,214.119995117188,0.0,0.102716021239758
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%2C1H3,0.0726673752069473,27.2975673675537,1.13458657264709,0.435882389545441,-0.134345144033432,1.42490601539612,-0.0303812120109797,0.610982358455658,0.118647456169128,75.5999984741211,17.8824920654297,0.97254204750061,0.0746041536331177,0.577350258827209,1.49918401241302,6.96616077423096,0.0,7.92000007629395,5.13476133346558,0.0,3.50165772438049,4.15879011154175,2.35384774208069,1.59929239749908,26.4033718109131,0.255127787590027,0.0,938.059997558594,3.0,-0.0238393116742373
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.0277777779847383,11.9965543746948,0.259400397539139,0.142258897423744,0.0124858040362597,0.290459334850311,-0.00854060240089893,0.249071195721626,0.0248451996594667,52.8199996948242,6.29469060897827,0.922457575798035,-0.0379810817539692,,1.14471423625946,3.21579432487488,0.0,4.13265323638916,2.17541480064392,,1.14061212539673,3.26530623435974,0.71400249004364,0.901047587394714,12.9089260101318,0.186470657587051,,290.029998779297,,-0.090660572052002
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,0.104837149381638,21.7682266235352,0.724245607852936,0.671273171901703,-0.0547844134271145,0.964957296848297,0.150061786174774,0.335732460021973,0.120751820504665,76.2600021362305,10.1808624267578,0.73223340511322,-0.0731065422296524,0.577350258827209,0.0,4.92225551605225,0.0,4.93827152252197,3.46727204322815,0.0,2.44121479988098,2.29072308540344,1.67827200889587,1.10549890995026,20.4033718109131,0.384926021099091,0.0,404.059997558594,2.0,-0.209177553653717
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.0500000007450581,12.4916486740112,0.364492356777191,0.117851130664349,0.0126407528296113,0.341961145401001,-0.000114329952339176,0.200000002980232,0.0447213612496853,65.3399963378906,0.0,0.661232769489288,-0.0702339708805084,2.0,0.0,3.03005933761597,0.0,4.0,2.07062554359436,2.0,1.46339559555054,2.28571438789368,0.848634243011475,0.40824830532074,12.9888906478882,0.130721837282181,0.0,234.059997558594,2.0,-0.0536257512867451
InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,0.184332758188248,31.5867538452148,5.94472932815552,0.615596115589142,-0.0395347066223621,5.07513189315796,-0.0138863427564502,2.80946946144104,0.278502225875854,62.6800003051758,6.99928522109985,0.933929324150085,0.00565024605020881,0.0,0.0,7.62444305419922,2.0,5.17479181289673,8.20241355895996,1.0,6.16645097732544,2.65927982330322,3.44831490516663,2.13230037689209,56.8876953125,0.508817732334137,0.0,478.079986572266,2.0,-0.194331899285316
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,10.8552122116089,0.742307484149933,0.0,-0.0746820494532585,0.420848786830902,-3.46944695195361e-18,0.327326834201813,0.0,0.0,2.0,0.602641463279724,0.0248940158635378,0.0,0.0,3.07471776008606,1.0,3.20000004768372,2.14031529426575,0.0,1.70443499088287,3.0,0.371153742074966,0.288675129413605,29.1382598876953,0.149364098906517,0.0,70.0299987792969,0.0,-0.0248940158635378
InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,2.52617335319519,0.0,0.0,-0.00267730373889208,0.0,0.0,0.0,0.0,38.0499992370605,0.0,0.858423948287964,0.0,0.0,0.0,0.788675129413605,0.0,2.0,0.288675129413605,0.0,0.0,0.0,0.0,0.0,3.71997618675232,0.0300061777234077,0.0,58.0200004577637,0.0,-0.0123257851228118
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,0.015625,22.0907783508301,2.30384564399719,0.222222223877907,-0.111216224730015,2.87501883506775,-0.0553342513740063,0.764585077762604,0.0955731347203255,20.2299995422363,0.0,0.395747035741806,-4.31625630881172e-06,0.0,0.0,4.55834054946899,0.0,3.3950617313385,3.80834031105042,,3.44343066215515,1.5625,1.72171533107758,1.15470051765442,51.3382377624512,0.226349651813507,,37.060001373291,,-0.00179769203532487
InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.0,10.1906356811523,0.349509388208389,0.0,-0.03256731107831,0.179766267538071,0.0492390729486942,0.523718357086182,0.0,32.6699981689453,1.39247667789459,0.848367989063263,-0.00333867105655372,1.0,1.75441062450409,3.3705108165741,1.0,5.76000022888184,2.60667157173157,1.0,0.993149876594543,7.0,0.413965612649918,0.696923434734344,11.4944448471069,0.242552220821381,0.0,439.029998779297,1.0,-0.122617870569229
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%2C1-2H3,0.020833333954215,27.7901458740234,1.13761103153229,0.124002821743488,0.0219641383737326,1.59590184688568,0.0942933037877083,0.588813781738281,0.0383675172924995,71.5199966430664,8.86262512207031,0.848777830600739,-0.0348346643149853,0.0,1.555304646492,6.91943359375,2.0,8.90909099578857,4.86213111877441,1.0,3.09367704391479,5.5,2.24543881416321,2.72697305679321,31.6839733123779,0.465274930000305,0.0,1015.09997558594,4.0,-0.204728439450264
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,8.85521221160889,0.0,0.0,0.0365601144731045,0.0,0.0,0.841697573661804,0.0,0.0,0.0,0.623540103435516,0.0,0.0,0.0,1.96396100521088,0.0,1.33333337306976,2.22692251205444,0.0,0.0,,0.0,0.577350258827209,27.1382598876953,0.146240457892418,0.0,4.03000020980835,0.0,-0.109680347144604
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.0,18.4596481323242,1.55616307258606,0.0,0.0329166315495968,1.85827910900116,-0.0232883598655462,0.730686962604523,0.0,60.6300010681152,2.48111128807068,0.84084701538086,-0.0205881763249636,0.0,1.81712055206299,5.6350998878479,0.0,6.50887584686279,4.38782167434692,1.0,3.27570009231567,5.32544374465942,2.03264260292053,0.810617208480835,32.3282470703125,0.125866040587425,0.0,493.040008544922,0.0,-0.0807284787297249
InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.0,3.85826516151428,0.0,0.0,0.0266071762889624,0.0,-0.00333040975965559,0.0,0.0,58.6100006103516,0.0,0.609120011329651,0.0,0.0,0.0,0.774596691131592,0.0,3.0,0.264541238546371,0.0,0.0666666701436043,4.0,0.0,0.0,5.49444532394409,0.117822125554085,1.0,37.0299987792969,0.0,-0.082187831401825
InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.0320750139653683,11.9962759017944,0.243120849132538,0.0721687823534012,0.0635732114315033,0.226925730705261,-0.0248928684741259,0.201184466481209,0.0226804614067078,26.2999992370605,4.81370401382446,0.722136378288269,-0.00212037307210267,0.0,1.0,3.46116042137146,0.0,4.79289960861206,2.26585531234741,0.0,1.28492319583893,3.78698229789734,0.759200513362885,0.61237245798111,12.5489377975464,0.275741517543793,0.0,331.019989013672,1.0,-0.174935668706894
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0484365150332451,27.6194343566895,0.898287653923035,0.139419376850128,0.346750259399414,1.40006458759308,-0.089303694665432,0.378565520048141,0.0414355918765068,51.3800010681152,0.0,0.719819486141205,-0.291282176971436,0.5,0.0,6.06197643280029,1.0,5.77777767181396,4.24890756607056,1.0,2.8706750869751,3.27272725105286,2.23238754272461,0.946923434734344,37.3448333740234,0.475796908140182,0.0,659.070007324219,1.0,-0.399710416793823
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%29,0.0,11.8548192977905,0.227266326546669,0.0,-0.0191472489386797,0.248860046267509,0.0491924658417702,0.335260391235352,0.0,73.129997253418,2.82842707633972,0.826529085636139,-0.226598292589188,1.0,0.942809045314789,3.17647862434387,2.0,5.625,2.25717997550964,1.0,0.877904295921326,7.90123462677002,0.499600201845169,1.10517168045044,14.0433835983276,0.359595775604248,2.0,374.049987792969,1.0,-0.144698187708855
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,0.0336671955883503,72.8740768432617,9.42050743103027,0.414201349020004,-0.0509879812598228,15.6546773910522,-0.0173803828656673,2.41041254997253,0.312004715204239,0.0,3.91398096084595,0.765878617763519,-0.00905924383550882,0.0,0.0,12.1651744842529,0.0,6.24567461013794,11.0477504730225,0.0,12.5988855361938,2.8125,7.89288759231567,2.04077744483948,410.322814941406,0.157341122627258,0.0,109.089996337891,0.0,-0.0117328427731991
InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.0,12.2318429946899,0.0,0.0,0.0628999620676041,0.0,0.162590682506561,0.0,0.0,18.4599990844727,0.0,0.705103993415833,-0.225994199514389,0.0,0.0,3.25826787948608,0.0,7.0,1.4711502790451,0.0,0.83491849899292,7.19999980926514,0.445177972316742,0.0,24.9744453430176,0.463006407022476,0.0,169.039993286133,0.0,-0.335939317941666
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%2C1H3,0.0240562614053488,20.7682266235352,0.85537314414978,0.126679942011833,-0.167151227593422,1.1070761680603,0.116942562162876,0.360325306653976,0.0335447043180466,89.870002746582,8.0069055557251,0.830240726470947,0.0397315360605717,0.516397774219513,0.965489387512207,5.56530714035034,0.0,8.22684288024902,3.6428234577179,1.0,2.55233263969421,4.56599283218384,1.69061100482941,0.969416081905365,22.1778411865234,0.379887402057648,2.0,919.070007324219,2.0,-0.128604546189308
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.0277777779847383,13.2248544692993,0.502757966518402,0.131445854902267,-0.0326237194240093,0.537419259548187,-0.0436793453991413,0.265480935573578,0.043919637799263,34.1399993896484,4.29827976226807,0.569743454456329,0.0265223737806082,0.0,0.0,2.98305225372314,0.0,3.40828394889832,2.1157214641571,0.0,1.36876165866852,1.99111115932465,0.80453473329544,0.705118358135223,19.6216793060303,0.0910036116838455,0.0,106.040000915527,2.0,0.00467242067679763
InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,0.0320750139653683,8.52617359161377,0.144337564706802,0.0721687823534012,-0.0030921611469239,0.138888895511627,-0.000550071068573743,0.0833333358168602,0.0160375069826841,38.0499992370605,3.04182171821594,0.788102447986603,-3.40748665621504e-05,0.0,0.0,2.44935870170593,0.0,3.11111116409302,1.51036298274994,0.0,0.940455734729767,1.79999995231628,0.534377872943878,0.20412415266037,8.7199764251709,0.0130144907161593,0.0,200.020004272461,0.0,-0.00283014448359609
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.0,11.2458248138428,0.182246178388596,0.0,0.0289574041962624,0.207735031843185,-0.0211941730231047,0.100000001490116,0.0,32.6699981689453,0.0,0.672103881835938,-0.00434306636452675,1.0,0.0,4.42924308776855,4.0,8.10000038146973,2.74241948127747,1.0,1.65503239631653,6.40000009536743,0.874708950519562,0.20412415266037,12.4944448471069,0.0583857148885727,0.0,674.030029296875,1.0,-0.0322742648422718
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%29,0.0277777779847383,14.3565425872803,0.372280240058899,0.117851130664349,-0.0318643823266029,0.330740511417389,0.0246256161481142,0.301184475421906,0.0335307456552982,64.8499984741211,6.69682168960571,0.9082652926445,0.00821152422577143,0.0,0.987950623035431,3.91196870803833,0.0,5.671875,2.62585759162903,0.0,1.48331451416016,4.15224933624268,0.830141961574554,0.81649661064148,15.2689142227173,0.203630536794662,2.0,469.040008544922,0.0,-0.0840930491685867
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,7.32714033126831,0.0539949238300323,0.0,-0.1672533005476,0.0,0.111502200365067,0.0714285746216774,0.0,0.0,0.0,0.515426516532898,0.0,0.0,0.0,1.0059289932251,0.0,2.22222232818604,0.520821630954742,0.0,0.142857149243355,3.0,0.0,0.666666686534882,12.0081768035889,0.3345066010952,0.0,5.03999996185303,0.0,-0.111502200365067
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.0277777779847383,9.99627590179443,0.232675105333328,0.142258897423744,0.0023791769053787,0.208409935235977,-0.00613918621093035,0.142576977610588,0.0237628296017647,29.4599990844727,5.65685415267944,0.815545678138733,-0.0500536113977432,0.0,0.63245552778244,2.65734648704529,0.0,3.23966932296753,1.69802534580231,,1.0724231004715,2.0,0.58222097158432,0.492799282073975,10.5489377975464,0.205934926867485,,217.020004272461,,-0.100861392915249
InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,0.117107070982456,27.6350154876709,1.9916273355484,0.615596115589142,0.110318750143051,2.9832911491394,0.0260087978094816,3.46349477767944,0.171335071325302,62.6800003051758,6.87156677246094,0.865123093128204,-0.228164657950401,0.0,0.0,6.04374742507935,0.0,4.34911251068115,7.10094261169434,1.0,3.29388976097107,2.48828125,2.54415130615234,2.35380864143372,47.1749382019043,0.436678647994995,0.0,201.070007324219,2.0,-0.261816471815109
InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,0.225366085767746,30.1552925109863,2.33882617950439,0.594116032123566,-0.023308115079999,3.05313563346863,0.0416607372462749,1.03051054477692,0.301487296819687,96.3000030517578,17.0301761627197,0.67370331287384,0.0394603759050369,0.0,3.49456715583801,8.3823356628418,4.0,7.93499994277954,6.64001226425171,1.0,5.20849990844727,3.70408153533936,3.59655332565308,2.11449432373047,30.0068016052246,0.852550268173218,2.0,1900.06994628906,2.0,-0.433201193809509
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,6.16246128082275,0.0322748608887196,0.0,0.121631443500519,0.0322748608887196,-0.0234279092401266,0.0456435456871986,0.0,53.310001373291,0.5,0.56314617395401,-0.00818125810474157,0.0,0.333333343267441,1.67351281642914,0.0,3.20000004768372,0.738165259361267,0.0,0.281056076288223,5.33333349227905,0.136718511581421,0.40824830532074,7.90892601013184,0.251423269510269,1.0,114.029998779297,0.0,-0.215733915567398
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,3.16618514060974,0.0,0.0,-0.0208298843353987,0.0,-0.00327045749872923,0.0,0.0,23.7900009155273,0.0,0.749796628952026,0.0,0.0,0.0,0.920530200004578,0.0,3.0,0.333223581314087,0.0,0.0912870913743973,4.0,0.0,0.0,4.35998821258545,0.097551591694355,0.0,24.0100002288818,0.0,-0.0246754568070173
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,12.8069496154785,1.94381725788116,0.0,-0.104592353105545,0.0,0.0697282329201698,0.857142865657806,0.0,0.0,0.0,0.592591524124146,0.0,0.0,0.0,2.95194792747498,0.0,2.22222232818604,2.99647283554077,0.0,1.71428573131561,3.0,0.0,0.666666686534882,36.8510131835938,0.20918470621109,0.0,19.0400009155273,0.0,-0.0697282329201698
InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.0,3.69235849380493,0.0,0.0,-0.0336694791913033,0.0,0.0168347395956516,0.0,0.0,24.0599994659424,0.0,0.49215430021286,0.0,0.0,0.0,1.25,0.0,3.0,0.5,0.0,0.25,4.0,0.0,0.0,4.71997594833374,0.0673389583826065,0.0,109.019996643066,0.0,-0.0168347395956516
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,0.148728296160698,28.6604595184326,1.69828367233276,0.861536383628845,0.0759906694293022,2.65164566040039,-0.0209609065204859,0.717335224151611,0.193665519356728,66.7600021362305,25.5196952819824,0.678455889225006,0.00423676846548915,0.0,0.0,7.52967071533203,0.0,6.95749998092651,5.71003770828247,0.0,4.31972551345825,3.02140307426453,3.20492029190063,1.80543994903564,27.0978755950928,0.378451496362686,2.0,1129.0400390625,1.0,-0.21822714805603
InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,0.0320750139653683,10.8582649230957,0.257363170385361,0.0589255653321743,0.0150372451171279,0.257582873106003,-0.00462723290547729,0.133333340287209,0.0160375069826841,58.6100006103516,4.74510288238525,0.824745535850525,7.84504300099798e-05,0.0,0.0,2.86609601974487,0.0,4.0,1.81873166561127,0.0,1.15427267551422,2.28571438789368,0.661759674549103,0.402368932962418,11.4944448471069,0.099979281425476,1.0,234.029998779297,0.0,-0.0604820139706135
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%2C1H3,0.153896108269691,21.2179279327393,1.22168064117432,0.619346439838409,-0.0341699831187725,1.7175041437149,0.0136532988399267,0.564284384250641,0.218667790293694,40.5400009155273,17.9952964782715,0.865038931369781,-0.0104576088488102,0.0,1.4816472530365,5.87382888793945,1.0,5.17479181289673,4.50619506835938,1.0,3.32010507583618,2.40000009536743,2.44508051872253,1.29794895648956,19.9089260101318,0.167921483516693,1.0,783.030029296875,1.0,-0.0559106990695
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,0.020833333954215,16.0213966369629,0.952288031578064,0.222222223877907,-0.0266903396695852,1.34548366069794,-0.0425612591207027,0.588477849960327,0.0828964710235596,26.0200004577637,5.11154460906982,0.600180268287659,0.0172219071537256,0.0,0.0,3.64421582221985,0.0,2.93877553939819,3.03394603729248,0.0,1.88746237754822,1.75,1.37034583091736,0.952529728412628,33.4982490539551,0.103236570954323,0.0,106.040000915527,0.0,-0.012208541855216
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,0.020833333954215,10.1661853790283,1.01162731647491,0.222222223877907,-0.00169519090559334,0.882540822029114,0.000671955232974142,0.516346037387848,0.0745281279087067,26.0200004577637,5.65685415267944,0.509430050849915,0.0014538960531354,0.0,5.42161178588867,3.44337558746338,0.0,2.93877553939819,2.79305505752563,0.0,1.88237142562866,1.75,0.982852399349213,0.942809045314789,10.3599882125854,0.0189050417393446,0.0,439.010009765625,0.0,-0.00777870789170265
InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,0.015625,25.0318050384521,2.38675689697266,0.206568524241447,-0.0752719342708588,3.18857359886169,-0.122439339756966,0.801852881908417,0.0955731347203255,34.1399993896484,0.0,0.488642752170563,-0.0322349928319454,0.0,0.0,4.92348861694336,0.0,4.24489784240723,4.0654501914978,0.0,3.62600493431091,2.02040815353394,2.02002215385437,1.4066948890686,54.4726943969727,0.229722589254379,0.0,14.0799999237061,2.0,0.0272514652460814
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,9.85521221160889,0.420848786830902,0.0,-0.0436616763472557,0.0,0.0267658121883869,0.371153742074966,0.0,0.0,1.0,0.601798951625824,0.0,0.0,0.0,2.07722210884094,0.0,2.25,1.62483763694763,0.0,0.742307484149933,4.0,0.0,0.40824830532074,28.1382598876953,0.0976628810167313,0.0,5.03000020980835,0.0,-0.0319355763494968
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,0.0,23.6337184906006,1.00509333610535,0.0,-0.243061184883118,1.10625565052032,0.00106764759402722,0.382951110601425,0.0,80.9199981689453,3.61440801620483,0.721703469753265,0.00247908150777221,0.0,0.0,5.6267523765564,4.0,5.61224508285522,3.71944761276245,0.0,2.78131771087646,3.515625,1.40377366542816,0.856304705142975,101.614059448242,0.443036794662476,4.0,397.059997558594,0.0,-0.026647724211216
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%29,0.153896108269691,19.6644630432129,1.02373147010803,0.628175258636475,0.0131463687866926,1.57566940784454,0.00584734976291656,0.522997319698334,0.218667790293694,32.5900001525879,17.9952964782715,0.889400243759155,-0.018114160746336,0.0,1.4816472530365,5.69331121444702,1.0,4.93827152252197,4.33439064025879,0.0,3.06816649436951,2.419753074646,2.38791012763977,1.21787130832672,18.1344566345215,0.134301453828812,1.0,752.02001953125,0.0,-0.0770390778779984
InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,0.0,12.5676584243774,0.570414543151855,0.0,-0.152585357427597,0.546750724315643,0.155173391103745,0.333333343267441,0.0,9.22999954223633,2.30940103530884,0.837581992149353,-0.00501362141221762,0.0,2.30940103530884,4.04616928100586,2.0,4.83950614929199,2.6831374168396,0.0,1.76840019226074,4.5,0.614792108535767,0.577350258827209,25.1999759674072,0.268622517585754,0.0,328.029998779297,0.0,-0.0949278473854065
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%29,0.115754850208759,21.3220348358154,1.15856325626373,0.601661562919617,0.161953657865524,1.46273601055145,-0.234380409121513,0.55485999584198,0.145443856716156,141.300003051758,4.27112150192261,0.800910890102386,0.157591789960861,1.0,0.0,5.19533109664917,3.0,5.32544374465942,3.9709734916687,1.0,2.87000226974487,2.55999994277954,1.90305685997009,1.34810972213745,22.3122978210449,0.764472544193268,4.0,884.090026855469,0.0,-0.429035246372223
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%2C13-14H2,0.0481125228106976,17.9965553283691,0.852615058422089,0.350732952356339,-0.0672850757837296,0.868088901042938,0.0277267191559076,0.462432771921158,0.073350615799427,92.5,15.0080585479736,0.76200532913208,0.00826995726674795,0.0,0.0,4.75063180923462,0.0,5.10416650772095,3.54718971252441,0.0,2.39420700073242,2.83111119270325,1.44647336006165,1.27614235877991,18.268913269043,0.153069943189621,2.0,601.039978027344,0.0,-0.0342711210250854
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%29,0.0277777779847383,17.660737991333,0.433609813451767,0.117851130664349,-0.00184348598122597,0.541820108890533,-0.111889742314816,0.406117677688599,0.0252291187644005,58.560001373291,8.87303447723389,0.829270720481873,0.0677135810256004,0.0,1.77172791957855,5.3227481842041,2.0,7.34999990463257,3.55871200561523,0.0,1.92988407611847,5.77777767181396,1.28148639202118,1.10517168045044,18.6833953857422,0.387063324451447,1.0,849.039978027344,1.0,-0.155296474695206
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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%29,0.0561312772333622,35.6567344665527,2.91689682006836,0.194434314966202,0.0240117516368628,2.63524985313416,0.00728317257016897,2.28796982765198,0.0477074943482876,93.0599975585938,19.7639865875244,0.883366346359253,-0.0270747188478708,0.0,3.50616240501404,10.9468851089478,4.0,13.1852550506592,9.30609321594238,0.0,5.6122579574585,9.29156303405762,3.18227863311768,3.35184407234192,36.6468124389648,0.661913633346558,2.0,3497.06005859375,2.0,-0.331661283969879
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InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,0.020833333954215,16.7338447570801,0.948082387447357,0.198741674423218,0.0329131819307804,1.09116661548615,-0.0566328763961792,0.531864583492279,0.0696903541684151,63.3199996948242,5.67623996734619,0.517878711223602,-0.099249705672264,0.0,0.0,3.75500011444092,0.0,3.80622839927673,2.97611165046692,0.0,1.93597447872162,2.25,1.18255412578583,1.18624353408813,29.3344326019287,0.272572845220566,1.0,157.050003051758,1.0,-0.107843726873398
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InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,0.0320750139653683,12.1906356811523,0.165842562913895,0.0721687823534012,-0.0065089357085526,0.166254609823227,0.0442484207451344,0.139235034584999,0.0160375069826841,68.1399993896484,3.58146524429321,0.646376430988312,-0.00935067422688007,0.0,0.0,3.13429045677185,0.0,4.79289960861206,1.96463215351105,0.0,1.09902834892273,3.78698229789734,0.652855813503265,0.61237245798111,12.8544330596924,0.143486276268959,1.0,290.040008544922,0.0,-0.0931023955345154
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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%29,0.0763120427727699,30.7645034790039,1.37897574901581,0.550861835479736,-0.0137495622038841,1.73463225364685,-0.358891546726227,0.726524353027344,0.127887472510338,,15.4732446670532,0.812007784843445,0.40580952167511,0.534522473812103,1.97465336322784,7.28076982498169,0.0,8.34714031219482,5.50932645797729,0.0,3.80561757087708,4.46597480773926,2.55776834487915,2.07798218727112,30.7267780303955,0.746505558490753,1.0,921.090026855469,4.0,-0.285902768373489
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InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,0.0277777779847383,13.1624612808228,0.380551904439926,0.107038088142872,-0.00101930182427168,0.477492660284042,-0.0862112641334534,0.186996042728424,0.0252291187644005,53.310001373291,6.5518536567688,0.825389325618744,0.127139896154404,0.0,0.766309440135956,3.75086307525635,0.0,4.88888883590698,2.27777886390686,0.0,1.4420211315155,2.77777767181396,0.943641483783722,0.636082768440247,13.9089260101318,0.244370818138123,1.0,397.029998779297,0.0,-0.117517873644829
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InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.0,9.27311706542969,0.27824130654335,0.0,-0.00744068343192339,0.297906488180161,-0.0075646466575563,0.12855489552021,0.0,34.1399993896484,2.38110160827637,0.785702764987946,-0.00805394724011421,0.0,0.81649661064148,3.05344557762146,2.0,4.83950614929199,1.71437311172485,0.0,1.0364955663681,3.55555558204651,0.583597242832184,0.5,10.9089260101318,0.0521444082260132,0.0,289.029998779297,2.0,-0.00174343504477292
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InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,4.0,0.144337564706802,0.0,-0.000239547895034775,0.0,-7.99172357801581e-06,0.20412415266037,0.0,0.0,1.0,0.597601294517517,0.0,0.0,2.38110160827637,1.55047678947449,0.0,2.25,1.05047678947449,0.0,0.348461717367172,4.0,0.0,0.40824830532074,5.0,0.00146101729478687,0.0,124.0,0.0,-0.000482969044242054
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%29,0.0561312772333622,25.2806625366211,1.01429498195648,0.214363172650337,-0.111451342701912,1.33400309085846,0.172561839222908,0.580405831336975,0.0661011636257172,65.1800003051758,17.0809097290039,0.737652838230133,-0.0873673632740974,0.0,0.0,6.41516447067261,0.0,6.40582704544067,4.78530979156494,0.0,3.21336913108826,3.27662110328674,2.22429800033569,1.36557853221893,29.98166847229,0.37039378285408,2.0,709.049987792969,0.0,-0.186526447534561
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0721687823534012,6.66474103927612,0.20412415266037,0.0,0.0128357857465744,0.216506347060204,0.00833440199494362,0.144337564706802,0.0,25.7800006866455,1.0,0.598579823970795,0.0,0.0,1.0,2.36180734634399,0.0,1.63265311717987,1.62993609905243,0.0,1.02604758739471,0.979591846466064,0.649519026279449,0.288675129413605,6.71997594833374,0.126900359988213,0.0,226.020004272461,0.0,-0.0846203714609146
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%2C1H3,0.10424380004406,19.3286457061768,0.864102184772491,0.117851130664349,0.0535271354019642,1.33257591724396,-0.10970252007246,0.34552201628685,0.0601851865649223,,12.4115562438965,0.698072254657745,0.15883906185627,0.0,1.27788615226746,6.18834066390991,4.0,6.80529308319092,4.46791315078735,0.0,3.36460781097412,3.48444437980652,2.48328709602356,0.68014669418335,18.9089260101318,0.349337607622147,0.0,1097.03002929688,1.0,-0.201580375432968
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.0,24.6407566070557,0.504617691040039,0.0,0.545852959156036,0.386088639497757,-0.253500878810883,0.553819298744202,0.0,54.5699996948242,1.0,0.729863286018372,-0.153742998838425,0.0,0.400000005960464,3.57076072692871,0.0,4.79289960861206,2.79270768165588,0.0,1.21125984191895,4.44444465637207,0.517270445823669,1.33502495288849,35.1737976074219,0.62253075838089,0.0,179.070007324219,1.0,-0.606948912143707
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.050458237528801,21.2263793945312,1.12669742107391,0.267528623342514,-0.0793997123837471,0.96075040102005,0.088327907025814,1.01856088638306,0.108646027743816,38.689998626709,2.94168281555176,0.485542684793472,0.0226432234048843,0.0,1.5,4.50303983688354,2.0,3.40828394889832,4.28472709655762,0.0,1.93882322311401,1.99111115932465,1.18412029743195,0.70412415266037,122.962066650391,0.448450475931168,1.0,351.040008544922,0.0,-0.232230767607689
InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,0.0340206921100616,11.6604595184326,0.478354722261429,0.184195280075073,-0.268433809280396,0.445083528757095,0.139335572719574,0.292471557855606,0.0531596653163433,66.7600021362305,5.41988611221313,0.477938175201416,-0.0224897805601358,0.0,0.0,3.16990160942078,3.0,3.40828394889832,2.32415080070496,0.0,1.49394929409027,1.99111115932465,0.856784701347351,0.675528645515442,13.0978765487671,0.506349146366119,2.0,310.040008544922,1.0,-0.115065477788448
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%29,0.0497526861727238,18.3289241790771,1.4493944644928,0.244569525122643,0.159972921013832,2.14442944526672,-0.221301794052124,0.510998368263245,0.0531877316534519,65.1800003051758,7.9133334159851,0.713532447814941,0.114645019173622,0.0,1.0,5.24822664260864,1.0,5.10416650772095,3.72977161407471,0.0,3.00131630897522,2.07999992370605,2.04045033454895,1.00236427783966,18.268913269043,0.32059434056282,2.0,721.039978027344,0.0,-0.212544590234756
InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,0.0320750139653683,15.8552122116089,1.49315965175629,0.0510310381650925,0.0249969717115164,1.47436606884003,-0.0006580536137335,1.77655053138733,0.0160375069826841,0.0,3.04182171821594,0.616160869598389,9.9607728770934e-05,0.0,0.0,3.86152362823486,0.0,2.93877553939819,4.14501667022705,0.0,1.75576961040497,2.28571438789368,1.0050995349884,1.51036298274994,33.1382598876953,0.125463396310806,0.0,135.029998779297,0.0,-0.0871755108237267
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,3.49827718734741,0.0,0.0,-0.00407429318875074,0.0,0.0,0.111803397536278,0.0,44.0800018310547,0.0,0.87976336479187,0.0,0.0,1.0,0.973606824874878,0.0,1.33333337306976,0.585410177707672,0.0,0.0,,0.0,0.577350258827209,5.13445711135864,0.0965122357010841,1.0,52.0200004577637,0.0,-0.0441818237304688
InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,0.0,4.85826539993286,0.0,0.0,-0.0575871057808399,0.0,0.0199202615767717,0.0,0.0,58.2799987792969,0.0,0.712827265262604,0.00453084148466587,0.0,0.0,1.45845627784729,0.0,4.0,0.677730917930603,0.0,0.256140977144241,4.0,0.0645497217774391,0.0,6.49444532394409,0.123426102101803,1.0,124.029998779297,0.0,-0.0285770501941442
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,6.33209180831909,0.0,0.0,-0.012733674608171,0.0,-0.0030517578125,0.0,0.0,17.0699996948242,0.0,0.62628835439682,-0.00335530028678477,0.0,0.0,2.14638590812683,0.0,6.0,1.04676640033722,0.0,0.493239730596542,6.0,0.220622062683105,0.0,7.77446889877319,0.139346495270729,0.0,154.009994506836,1.0,-0.0563381053507328
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%2C1H2,1.21997487545013,35.3746070861816,9.88798713684082,3.69101715087891,-0.100369319319725,17.6573753356934,-0.0783612951636314,2.91401886940002,3.18710446357727,12.5299997329712,4.0,0.68558406829834,0.0778457894921303,0.0,0.0,8.51693153381348,4.0,2.68698358535767,9.5818338394165,0.0,10.0797109603882,0.79778391122818,8.34370040893555,2.89746475219727,66.0509872436523,0.419459044933319,0.0,619.070007324219,0.0,-0.074646882712841
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,0.0555555559694767,26.8069496154785,1.40305531024933,0.262891709804535,-0.00234345137141645,1.83879125118256,0.0022034936118871,0.928559720516205,0.0907718539237976,0.0,17.8274536132812,0.68481707572937,0.0172907132655382,0.0,0.0,6.66052103042603,0.0,6.43787002563477,5.47146129608154,0.0,3.33669304847717,3.75,2.30640721321106,1.35512804985046,48.8510131835938,0.107385769486427,0.0,423.040008544922,0.0,-0.049003891646862
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%29,0.0277777779847383,28.8926029205322,1.68071365356445,0.0897791907191277,0.126109391450882,2.18480658531189,-0.0455352440476418,0.762588500976562,0.0379752777516842,83.0599975585938,7.83986806869507,0.707386672496796,0.0247864834964275,0.0,0.843432664871216,7.07509803771973,2.0,7.69526624679565,5.32271289825439,1.0,3.76006984710693,4.5,2.68220210075378,1.69935870170593,28.5856170654297,0.399450480937958,1.0,1102.06005859375,3.0,-0.253402143716812
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,4.66418409347534,0.0,0.0,-0.00624010059982538,0.0,0.0,0.16666667163372,0.0,12.5299997329712,1.0,0.937525689601898,0.0,0.0,1.0,1.50997591018677,1.0,0.479999989271164,1.1439505815506,0.0,0.333333343267441,0.444444447755814,0.0,0.288675129413605,4.77446889877319,0.174877882003784,0.0,88.0100021362305,0.0,-0.0811988413333893
InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,0.0277777779847383,11.6641836166382,0.350732952356339,0.117851130664349,0.00070808210875839,0.374536633491516,0.0108065456151962,0.185892507433891,0.0309820845723152,9.22999954223633,7.00378656387329,0.86186158657074,0.0090069193392992,0.0,1.09204828739166,3.60378956794739,1.0,4.79289960861206,2.3408739566803,0.0,1.53909397125244,2.84444451332092,0.928285896778107,0.40824830532074,11.7744693756104,0.153706252574921,0.0,419.010009765625,0.0,-0.0876566246151924
InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.0,7.69235849380493,0.0,0.0,-0.0336322151124477,0.0,0.0206244084984064,0.0,0.0,24.0599994659424,0.0,0.760131478309631,-0.000704553385730833,0.0,0.0,2.59010004997253,0.0,7.0,1.33915197849274,0.0,0.617799282073975,7.19999980926514,0.288675129413605,0.0,8.7199764251709,0.0685958787798882,0.0,305.019989013672,0.0,-0.0197550412267447
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%2C1-2H3,0.451509565114975,52.9851036071777,6.40156602859497,2.13546872138977,0.231018707156181,11.7946004867554,-0.233334645628929,2.38955235481262,1.11588370800018,230.119995117188,9.4207944869995,0.958273768424988,-0.736496984958649,0.0,8.06217384338379,13.2279529571533,2.0,8.86965942382812,12.1824855804443,0.0,10.8157520294189,2.84879469871521,9.58610534667969,4.60733795166016,51.293628692627,1.00753128528595,8.0,3319.1201171875,4.0,-0.159582078456879
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%29,0.0277777779847383,22.5190029144287,0.690913677215576,0.107038088142872,-0.0541021227836609,0.537046194076538,0.100199893116951,0.453576654195786,0.0277777779847383,145.240005493164,10.774712562561,0.803825318813324,-0.0490061044692993,0.0,0.0,5.73145961761475,3.0,9.1065092086792,4.00574350357056,0.0,2.44205474853516,7.02551031112671,1.28039717674255,1.5618349313736,24.9523086547852,0.549073815345764,3.0,845.080017089844,2.0,-0.234708294272423
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%2C1H3,0.0555555559694767,27.2318420410156,1.5047060251236,0.25,-0.0870365798473358,1.81020605564117,0.123690098524094,0.816502928733826,0.0907718539237976,46.5299987792969,15.5791988372803,0.772805690765381,0.0194542463868856,0.0,0.91774445772171,7.1542649269104,0.0,7.51300716400146,5.31753778457642,0.0,3.59878826141357,3.85484838485718,2.27206492424011,1.66637456417084,38.7489128112793,0.428665369749069,1.0,876.049987792969,1.0,-0.195726826786995
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0448895953595638,27.7586860656738,2.45212435722351,0.374108165502548,-0.0690544322133064,2.89048099517822,0.0268668755888939,0.89687442779541,0.147867605090141,0.0,12.614465713501,0.83266407251358,0.0075004892423749,0.0,0.0,6.48943424224854,0.0,5.32544374465942,5.27258253097534,0.0,4.38945341110229,2.55999994277954,2.48529291152954,1.32092034816742,55.5637664794922,0.142714470624924,0.0,257.049987792969,0.0,-0.0231912191957235
InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,3.33237051963806,0.0,0.0,0.0,0.0,0.0,0.0,0.0,21.9400005340576,0.0,0.410884261131287,0.0,0.0,0.0,1.20710682868958,0.0,0.222222223877907,0.75,0.0,0.0,0.0,0.0,0.0,3.35998797416687,0.0693461298942566,0.0,58.0099983215332,0.0,-0.0346730649471283
InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.0,4.95173740386963,0.0,0.0,0.00408624671399593,0.0,-0.00410375744104385,0.0,0.0,0.0,0.0,0.764171719551086,0.0,0.0,0.0,1.5653373003006,0.0,3.0,0.711297810077667,0.0,0.377964466810226,4.0,0.0,0.0,11.7127532958984,0.0276564415544271,0.0,52.0099983215332,0.0,-0.0138107100501657
InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.0,6.28382921218872,0.154303357005119,0.0,-0.0834010913968086,0.0,0.0343277901411057,0.377964466810226,0.0,17.0699996948242,1.0,0.791365444660187,0.0,0.0,1.0,1.80103957653046,1.0,2.25,1.50203418731689,0.0,0.290386110544205,4.0,0.0,0.40824830532074,13.4872226715088,0.191449820995331,0.0,61.0200004577637,1.0,-0.0466516055166721
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.079056940972805,9.24582481384277,0.182246178388596,0.0721687823534012,0.0296408515423536,0.207735031843185,-0.0211913622915745,0.100000001490116,0.0353553406894207,32.6699981689453,0.0,0.527080476284027,-0.00503975944593549,1.0,0.0,3.01502966880798,3.0,3.11111116409302,2.09597301483154,1.0,1.44792556762695,1.79999995231628,0.95886468887329,0.20412415266037,9.49444484710693,0.0583950057625771,0.0,268.029998779297,1.0,-0.0322024784982204
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,1.13841998577118,25.9042739868164,5.20491981506348,2.00969266891479,0.241666406393051,6.78556060791016,-0.274789959192276,2.00590062141418,3.33132171630859,50.9300003051758,0.0,0.756511092185974,0.111579388380051,0.0,0.0,6.84053421020508,0.0,1.83673465251923,7.56757068634033,3.0,7.19453144073486,0.87791496515274,5.42447853088379,1.02923774719238,23.8581314086914,0.229506134986877,0.0,515.049987792969,0.0,-0.193208903074265
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%29,0.0555555559694767,25.2801055908203,1.57439541816711,0.23848395049572,-0.122130312025547,1.28462183475494,0.177834123373032,1.17739188671112,0.0789166688919067,46.5299987792969,15.3864774703979,0.834805071353912,-0.0661138370633125,0.0,1.82585322856903,6.9837646484375,0.0,7.51300716400146,5.7443904876709,0.0,3.49818754196167,5.0,1.88724064826965,2.16528463363647,31.0361614227295,0.40036728978157,1.0,1101.0400390625,1.0,-0.18667434155941
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,3.95173740386963,0.0,0.0,-0.00265132472850382,0.0,0.0,0.0,0.0,0.0,0.0,0.716221928596497,0.0,0.0,0.0,1.06290197372437,0.0,2.0,0.462910056114197,0.0,0.0,0.0,0.0,0.0,10.7127532958984,0.0278811901807785,0.0,19.0100002288818,0.0,-0.0112892696633935
InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,3.95173740386963,0.0,0.0,-0.00438037049025297,0.0,0.0,0.0,0.0,0.0,0.0,0.697412073612213,0.0,0.0,0.0,1.50889050960541,0.0,2.0,0.801783740520477,0.0,0.0,0.0,0.0,0.0,10.7127532958984,0.0441656224429607,0.0,43.0099983215332,0.0,-0.01770244166255
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,7.65267562866211,0.0,0.0,-0.00281726010143757,0.0,0.0,0.0,0.0,0.0,0.0,0.7523393034935,0.0,0.0,0.0,2.09583687782288,0.0,2.0,1.38873016834259,0.0,0.0,0.0,0.0,0.0,46.2580909729004,0.0293095912784338,0.0,43.0099983215332,0.0,-0.0118375355377793
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%2B1,0.0887164399027824,20.4082851409912,0.805393815040588,0.334931492805481,0.0203722715377808,1.00985062122345,-0.00092504604253918,0.454462468624115,0.0786565616726875,,8.36483192443848,0.914094746112823,-0.124864645302296,1.0,0.0,5.3290376663208,2.0,6.25,3.93136715888977,1.0,2.61842560768127,3.72889423370361,1.76062476634979,1.15082406997681,20.4033718109131,0.340355277061462,2.0,817.059997558594,0.0,-0.151437699794769
InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.0277777779847383,8.16618537902832,0.28322646021843,0.16666667163372,-0.00359802762977779,0.335636228322983,0.00362551980651915,0.262891709804535,0.0438152849674225,26.0200004577637,5.11154460906982,0.663830041885376,-0.00226157368160784,0.0,1.15470051765442,2.61004233360291,0.0,2.51999998092651,1.91413795948029,0.0,1.04212951660156,1.79999995231628,0.670121014118195,0.577350258827209,8.35998821258545,0.0166525710374117,0.0,233.009994506836,0.0,-0.00609220378100872
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,7.90347480773926,0.524890661239624,0.0,-0.0465281717479229,0.0,0.0210432112216949,0.462910056114197,0.0,0.0,1.0,0.805914878845215,0.0,0.0,1.0,2.44203591346741,1.0,2.25,1.98872208595276,0.0,0.98780071735382,4.0,0.0,0.40824830532074,20.4255065917969,0.0941488593816757,0.0,80.0199966430664,0.0,-0.0215894691646099
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0555555559694767,16.9965553283691,0.447398453950882,0.284517794847488,-0.0125560788437724,0.456324309110641,-0.00412372127175331,0.328532844781876,0.054755475372076,61.2700004577637,12.3619976043701,0.856149554252625,-0.0540310516953468,0.0,0.0,4.62833309173584,0.0,5.36507940292358,3.24013328552246,0.0,1.99590170383453,3.5,1.20782077312469,0.98559856414795,16.4944458007812,0.147786676883698,0.0,574.030029296875,0.0,-0.058946006000042
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.0320750139653683,8.33209228515625,0.150394827127457,0.0721687823534012,-0.0104927495121956,0.14158596098423,-0.00188819470349699,0.096225045621395,0.0185185186564922,17.0699996948242,3.96540641784668,0.582726895809174,-6.42385784885846e-05,0.0,0.0,2.43506097793579,0.0,3.11111116409302,1.5285347700119,,0.935655236244202,1.79999995231628,0.531606316566467,0.20412415266037,8.77446937561035,0.137378633022308,,140.009994506836,,-0.0562431924045086
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%2C1-3H2,0.590085685253143,34.613899230957,10.8987169265747,2.1923816204071,-0.0826779454946518,20.5641345977783,-0.167060121893883,2.90192461013794,2.27311015129089,0.0,2.0800838470459,0.610240042209625,-0.0659949108958244,0.0,1.31037068367004,8.40200519561768,3.0,3.55265307426453,8.62400817871094,0.0,9.730149269104,1.03198063373566,7.54607057571411,2.72565174102783,79.7020263671875,0.390820860862732,0.0,423.079986572266,0.0,-0.0220521669834852
InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,0.368305385112762,29.3283672332764,4.65889692306519,1.03485023975372,0.0211812630295753,8.05725002288818,-0.00518210418522358,1.70344305038452,0.773914039134979,43.3699989318848,22.7578048706055,0.588166892528534,-0.00952187739312649,0.0,4.04875373840332,9.80707931518555,8.0,6.55785131454468,8.86342430114746,0.0,7.97078561782837,2.74934911727905,6.85861444473267,2.56876659393311,27.3234062194824,0.396180242300034,0.0,2536.03002929688,2.0,-0.198549151420593
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%29,0.0144337564706802,13.666618347168,0.347735911607742,0.184195280075073,0.106770150363445,0.562226474285126,-0.0777667835354805,0.283186197280884,0.0360260978341103,84.8099975585938,4.24583578109741,0.727985620498657,0.0244564302265644,0.0,0.711378633975983,3.92686486244202,2.0,4.13265323638916,2.66748070716858,0.0,1.46000862121582,2.84444451332092,1.08458745479584,0.78147441148758,18.6221981048584,0.214425042271614,1.0,331.040008544922,0.0,-0.158298835158348
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%2C1-6H3,0.0,38.7372817993164,1.58600425720215,0.0,0.586362659931183,1.67810106277466,-0.315349072217941,0.795037984848022,0.0,54.5699996948242,10.8426628112793,0.950499355793,0.00892642792314291,0.0,2.95388913154602,12.8788938522339,12.0,18.7438011169434,9.0019006729126,0.0,6.38438177108765,14.6049385070801,3.74768924713135,1.5391491651535,37.748291015625,0.549830913543701,0.0,5429.0498046875,1.0,-0.580230355262756
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.0,9.99627590179443,0.279811501502991,0.0,0.0732554718852043,0.282820582389832,-0.0329196527600288,0.467173844575882,0.0,26.2999992370605,2.70160007476807,0.709622085094452,-0.000557592196855694,0.0,2.44948983192444,3.42992234230042,1.0,5.76000022888184,2.5696587562561,0.0,0.937087059020996,7.0,0.544130742549896,0.696923434734344,11.5489377975464,0.273057341575623,0.0,439.019989013672,1.0,-0.176942571997643
InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,0.594636619091034,31.6621608734131,13.6429405212402,2.29086518287659,-0.165572255849838,23.1522674560547,-0.179445207118988,3.93717741966248,2.39115405082703,0.0,0.0,0.829358398914337,0.184580013155937,0.0,2.7494592666626,7.48723745346069,3.0,2.77777767181396,9.32194328308105,0.0,9.7920207977295,0.87111109495163,6.67425060272217,3.64054441452026,70.9892730712891,0.346211612224579,0.0,457.070007324219,0.0,-0.0114130768924952
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%2C1H2,0.810432255268097,35.613899230957,10.2446041107178,2.45943522453308,-0.11138341575861,17.654426574707,-0.0686454325914383,2.99182367324829,2.47151970863342,0.0,3.14734530448914,0.612322449684143,-0.0426623672246933,0.0,0.0,8.35483455657959,4.0,3.17896270751953,9.29447555541992,0.0,9.79196166992188,0.998959422111511,7.46047782897949,2.80291223526001,79.7020263671875,0.342368513345718,0.0,370.079986572266,0.0,-0.0140093760564923
InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,0.127724334597588,15.3323707580566,0.705341815948486,0.606913268566132,-0.00349104357883334,1.06618571281433,0.00125647673849016,0.288675129413605,0.159722223877907,12.8900003433228,13.1604700088501,0.702464640140533,0.000321125175105408,0.0,0.0,4.404700756073,0.0,3.2925169467926,3.21616744995117,0.0,2.41363930702209,1.33333337306976,1.79905605316162,0.605498850345612,13.3599882125854,0.0349450334906578,0.0,420.010009765625,0.0,-0.0155909238383174
InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,0.0561312772333622,18.2838287353516,0.725418746471405,0.256364077329636,0.00399232190102339,0.890861690044403,-0.00656332075595856,0.473445147275925,0.0777263268828392,20.2299995422363,13.483832359314,0.650692820549011,-0.0393070951104164,0.0,0.0,5.14637756347656,1.0,5.36507940292358,3.87184524536133,0.0,2.51403856277466,3.22560000419617,1.70614719390869,0.89516818523407,23.4872226715088,0.0822494700551033,1.0,519.02001953125,0.0,-0.0272793807089329
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0240562614053488,10.8303689956665,0.464345902204514,0.184195280075073,-0.0292728636413813,0.529958724975586,0.0512384288012981,0.308925569057465,0.0477660782635212,35.25,5.85380077362061,0.765669405460358,-0.00884069968014956,0.0,2.24957680702209,3.1390814781189,0.0,3.40828394889832,2.24540448188782,0.0,1.3852037191391,1.99111115932465,0.853774070739746,0.6910440325737,11.1344566345215,0.1712396889925,0.0,351.019989013672,0.0,-0.0904800891876221
InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,0.0,7.19063568115234,0.113807119429111,0.0,-0.0344429612159729,0.093883216381073,0.0497656837105751,0.115470051765442,0.0,32.6699981689453,0.0,0.889885902404785,0.000241517438553274,1.0,0.0,1.97666394710541,0.0,4.16666650772095,1.05274713039398,1.0,0.450156480073929,3.83999991416931,0.209353268146515,0.288675129413605,8.49444484710693,0.243262007832527,0.0,154.029998779297,1.0,-0.122406773269176
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,5.66418409347534,0.0,0.0,0.00557419145479798,0.0,0.0,0.0,0.0,9.22999954223633,0.0,0.294995725154877,0.0,0.0,0.0,2.0773503780365,2.0,1.44000005722046,1.31947922706604,0.0,0.82735025882721,0.639999985694885,0.510310351848602,0.0,5.77446889877319,0.168022021651268,0.0,149.009994506836,0.0,-0.0895852074027061
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%2C1H3,0.137000188231468,26.6889133453369,1.10123932361603,0.63146436214447,-0.0413804799318314,1.6854362487793,-0.0513858273625374,0.456542521715164,0.149133294820786,40.6199989318848,18.2539119720459,0.703860342502594,0.0550832636654377,0.0,0.913967549800873,8.01674842834473,3.0,8.39273357391357,5.66599464416504,2.0,4.06157636642456,3.81944441795349,2.87698173522949,1.07653844356537,25.268913269043,0.333959251642227,0.0,1519.0400390625,2.0,-0.116292379796505
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%29,0.0661547183990479,50.7024192810059,2.41072583198547,0.469878643751144,-0.0077856439165771,2.79015517234802,-0.146365493535995,1.50568604469299,0.158829405903816,166.960006713867,18.0072765350342,0.766165435314178,0.0883002504706383,0.0,3.74841165542603,9.76341724395752,0.0,8.859375,8.00751972198486,0.0,5.21145153045654,5.43751811981201,3.4562087059021,4.316565990448,47.3967666625977,0.606836438179016,2.0,1397.10998535156,5.0,-0.224177345633507
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%29,0.0558150969445705,15.3815498352051,0.543313920497894,0.243120849132538,-0.0160318668931723,0.594139099121094,-0.118189662694931,0.425910323858261,0.0539997443556786,17.0699996948242,1.31037068367004,0.967833578586578,0.0720535889267921,1.59054148197174,1.21644043922424,3.95189094543457,1.0,5.02422142028809,2.96202850341797,1.0,1.61036562919617,3.32409977912903,1.02552545070648,1.04433107376099,15.9343976974487,0.41605669260025,0.0,573.070007324219,1.0,-0.17573007941246
InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,0.0277777779847383,12.9962759017944,0.495079547166824,0.107038088142872,-0.00251537631265819,0.491834759712219,0.0191010106354952,0.238802030682564,0.027377737686038,29.4599990844727,8.42163562774658,0.765122532844543,0.00477552087977529,0.0,1.66881787776947,3.7221953868866,1.0,4.88888883590698,2.45369935035706,0.0,1.68058359622955,2.77777767181396,0.937170565128326,0.606493055820465,13.5489377975464,0.235021412372589,1.0,444.019989013672,0.0,-0.123096518218517
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%29,0.0277777779847383,17.3568210601807,0.599646627902985,0.107038088142872,0.00243305042386055,0.650233328342438,0.006625821813941,0.540890634059906,0.0335307456552982,53.1599998474121,8.42557334899902,0.871346116065979,-0.000146942562423646,0.0,3.01495409011841,5.42597389221191,1.0,7.34999990463257,3.92863917350769,0.0,2.10518312454224,5.26446294784546,1.30994391441345,1.01474142074585,17.8544330596924,0.240192621946335,0.0,985.039978027344,1.0,-0.121795050799847
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%2C1-2H3,0.0548540242016315,28.3209190368652,0.736499011516571,0.312285453081131,-0.0902837142348289,1.02304577827454,0.398305952548981,0.321975260972977,0.0733043998479843,46.1500015258789,11.9529457092285,0.88464367389679,-0.283496201038361,0.0,1.04504311084747,8.99367046356201,4.0,12.3688888549805,5.85506391525269,0.0,3.85796165466309,7.42439746856689,2.53094530105591,0.666666686534882,27.8723449707031,0.837394177913666,0.0,2473.05004882812,0.0,-0.519023835659027
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%2C1-4H3,0.0,26.9925518035889,1.03025674819946,0.0,0.124197535216808,1.02661406993866,-0.0349373295903206,0.526099443435669,0.0,52.5999984741211,12.4563493728638,0.95353788137436,0.0354279801249504,0.0,2.24943399429321,10.8788709640503,12.0,18.3673477172852,7.40613651275635,0.0,5.05840015411377,15.7526750564575,2.90082335472107,0.98559856414795,29.0978755950928,0.536209285259247,0.0,3839.0400390625,2.0,-0.334569275379181
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%2C1-2H3,0.0481125228106976,17.3323707580566,1.2087961435318,0.350732952356339,0.00250134104862809,1.19862878322601,-0.00530712259933352,0.622008442878723,0.0999465584754944,52.0400009155273,15.0080585479736,0.761363327503204,4.7607423766749e-05,0.0,3.78969693183899,5.30341815948486,0.0,5.10416650772095,4.14273452758789,0.0,2.87293410301208,2.83111119270325,1.71052324771881,1.27614235877991,16.7199764251709,0.0316393189132214,0.0,849.02001953125,0.0,-0.0131299579516053
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0,6.99627590179443,0.0680413842201233,0.0,0.0750105679035187,0.0580769516527653,-0.0217447988688946,0.0481125228106976,0.0,26.2999992370605,1.41421353816986,0.741032481193542,-0.00594064220786095,0.0,0.81649661064148,2.10095357894897,0.0,4.16666650772095,0.956172466278076,0.0,0.453263133764267,3.83999991416931,0.201184466481209,0.288675129413605,8.54893779754639,0.272876739501953,0.0,154.020004272461,1.0,-0.183973640203476
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0277777779847383,11.9034748077393,0.436435788869858,0.16666667163372,-0.00233003846369684,0.344206035137177,-0.00136178592219949,0.377964466810226,0.0629940778017044,0.0,5.65685415267944,0.551628649234772,-0.0231314580887556,0.0,0.0,2.95526051521301,0.0,2.51999998092651,2.30930733680725,0.0,1.30749583244324,1.79999995231628,0.681525647640228,0.577350258827209,23.4255065917969,0.0509229935705662,0.0,88.0199966430664,0.0,-0.0152897946536541
InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,0.0,5.52617311477661,0.0,0.0,-0.00440853089094162,0.0,-0.000586941547226161,0.0,0.0,38.0499992370605,0.0,0.580608785152435,-3.67218563042115e-05,0.0,0.0,2.34933519363403,2.0,5.0,1.30767750740051,0.0,0.674667656421661,5.33333349227905,0.278838753700256,0.0,6.71997594833374,0.0258236769586802,0.0,259.019989013672,0.0,-0.00787865929305553
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.0277777779847383,7.99627590179443,0.133492842316628,0.102062076330185,-0.0934500396251678,0.126366481184959,0.107042357325554,0.0833333358168602,0.0124225998297334,33.3699989318848,2.82842707633972,,-0.0386559516191483,0.0,0.0,2.06494927406311,3.0,2.34375,1.23747742176056,0.0,0.735937893390656,1.1851851940155,0.402544885873795,0.20412415266037,8.54893779754639,0.262317299842834,1.0,127.019996643066,0.0,-0.106095008552074
InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,0.0,10.4948320388794,0.335410207509995,0.0,-0.195289552211761,0.387170821428299,0.304942548274994,0.15811388194561,0.0,63.9300003051758,0.0,0.625290632247925,-0.023338770493865,0.0,0.0,3.39736652374268,0.0,7.11111116409302,2.01246118545532,1.0,1.24868333339691,5.53086423873901,0.759674251079559,0.20412415266037,12.6833953857422,0.370013624429703,3.0,486.040008544922,0.0,-0.152977347373962
InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,0.0,10.5676584243774,0.0,0.0,-0.139849036931992,0.0,0.164972424507141,0.0,0.0,9.22999954223633,0.0,0.962224185466766,-0.0253576152026653,0.0,0.0,3.18091773986816,0.0,6.0,1.74626588821411,0.0,0.751585185527802,6.0,0.429388910531998,0.0,23.1999759674072,0.281933844089508,0.0,154.029998779297,0.0,-0.113645315170288
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%2C1H3,0.166238144040108,31.3209190368652,1.65968954563141,1.01781952381134,0.0975417047739029,2.53753423690796,-0.480904787778854,0.692337870597839,0.245645403862,74.2200012207031,18.3096237182617,0.977939188480377,0.585340082645416,0.0,2.4911732673645,7.4696249961853,0.0,6.02055168151855,5.75286388397217,0.0,4.50429058074951,2.33333325386047,3.43170738220215,1.70031785964966,28.6468143463135,0.74701189994812,1.0,1048.06005859375,1.0,-0.328907459974289
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.0277777779847383,13.2248544692993,0.408175408840179,0.131445854902267,-0.0110231041908264,0.335099399089813,-0.00359321758151054,0.300785630941391,0.043919637799263,34.1399993896484,5.65685415267944,0.681429803371429,-0.0235103368759155,0.0,0.0,2.97706913948059,0.0,3.40828394889832,2.16996240615845,0.0,1.28942108154297,2.28571438789368,0.688795149326324,0.788675129413605,19.6216793060303,0.082793116569519,0.0,106.040000915527,2.0,-0.00583294266834855
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%29,0.111510708928108,22.3289241790771,1.21802508831024,0.541706025600433,0.134829267859459,1.87801253795624,-0.0747206136584282,0.4915931224823,0.0945532098412514,65.1800003051758,12.3981561660767,0.671094357967377,0.0228452831506729,0.0,0.0,5.91300821304321,0.0,5.78000020980835,4.28967475891113,0.0,3.18034100532532,2.49215793609619,2.31329822540283,1.23125290870667,21.268913269043,0.301696985960007,2.0,747.039978027344,0.0,-0.235018447041512
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,0.0481125228106976,13.3323707580566,0.681285560131073,0.310875236988068,-0.00288031622767448,0.897791862487793,0.00240391958504915,0.311004221439362,0.0796118155121803,52.0400009155273,11.106315612793,0.71962559223175,-0.012502770870924,0.0,0.0,3.81538414955139,0.0,3.3950617313385,2.78960061073303,0.0,1.98952960968018,1.5625,1.35858237743378,0.743570029735565,12.7199764251709,0.030766174197197,0.0,397.019989013672,0.0,-0.00985705945640802
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%29,0.111281804740429,24.6336917877197,0.644113481044769,0.474854648113251,-0.0687616541981697,0.842595636844635,0.266496360301971,0.35037836432457,0.113859154284,144.710006713867,6.06319618225098,,-0.261955767869949,0.458566069602966,0.0,5.20305967330933,4.0,6.25,3.64736795425415,0.0,2.49326467514038,3.48444437980652,1.73439431190491,1.03745746612549,27.6655807495117,0.490651518106461,1.0,304.089996337891,2.0,-0.26998382806778
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%29,0.0500000007450581,22.9902210235596,0.796075522899628,0.368390560150146,-0.143017560243607,1.12242066860199,0.321773022413254,0.586748540401459,0.0781284347176552,,7.64750289916992,0.751900434494019,0.0094056436792016,0.872871577739716,0.0,6.06146907806396,1.0,7.13580226898193,4.61840295791626,2.0,2.9039888381958,5.11999988555908,2.15783953666687,1.56294882297516,23.5378284454346,0.753251075744629,2.0,954.080017089844,2.0,-0.441086739301682
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%29,0.0240562614053488,15.4948320388794,0.435097366571426,0.164266422390938,-0.0213297419250011,0.557734251022339,0.0125794867053628,0.316794484853745,0.0344681032001972,67.8399963378906,7.18844223022461,0.781320512294769,-0.0158577356487513,0.0,2.05947661399841,4.39743566513062,0.0,5.77777767181396,2.81415867805481,0.0,1.58411419391632,3.96000003814697,1.07918167114258,1.01474142074585,16.268913269043,0.29498416185379,1.0,602.039978027344,0.0,-0.144952550530434
InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.0240562614053488,9.66446208953857,0.342518478631973,0.20412415266037,-0.0267242919653654,0.306271016597748,-0.000209629492019303,0.244108095765114,0.0385360643267632,72.2699966430664,5.85380077362061,0.669731736183167,-0.0197017807513475,0.0,0.0,2.53899097442627,0.0,2.72222232818604,1.81825315952301,0.0,1.05158722400665,1.70414197444916,0.572996973991394,0.760079681873322,10.4944448471069,0.09298737347126,1.0,217.029998779297,0.0,-0.0189520716667175
InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.0580769516527653,12.6604595184326,0.343271672725677,0.330230087041855,0.0846905708312988,0.418364018201828,-0.0559304244816303,0.192386731505394,0.058547168970108,38.689998626709,6.89817905426025,0.73182600736618,0.0349875167012215,0.0,0.0,2.94723916053772,0.0,2.55999994277954,2.03756427764893,0.0,1.35615253448486,1.24099719524384,0.885225236415863,0.622008442878723,12.3234071731567,0.358482718467712,1.0,199.029998779297,0.0,-0.242228090763092
InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.0580769516527653,14.3283681869507,0.457979053258896,0.310301214456558,0.0804841443896294,0.592117011547089,0.0111519182100892,0.235702261328697,0.0647992268204689,18.4599990844727,8.83114051818848,0.78868567943573,-0.0127060227096081,0.0,0.669432938098907,3.8936824798584,1.0,3.80622839927673,2.68041300773621,0.0,1.81702029705048,1.85950410366058,1.23458707332611,0.537457466125488,13.5489377975464,0.304060280323029,0.0,397.019989013672,0.0,-0.235097572207451
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InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.0518340393900871,12.1661853790283,0.482122391462326,0.282117545604706,-0.00247596204280853,0.609116733074188,-0.000175877154106274,0.262891709804535,0.0737416818737984,26.0200004577637,10.6178750991821,0.825667262077332,-9.36767992243404e-06,0.0,0.0,3.60405921936035,0.0,3.1640625,2.60658812522888,0.0,1.773521900177,1.60000002384186,1.20779895782471,0.622008442878723,11.3599882125854,0.0153828430920839,0.0,331.010009765625,0.0,-0.00503009604290128
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InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,0.020833333954215,16.3320922851562,2.54504346847534,0.16666667163372,0.00218277052044868,3.04190325737,-0.00586500903591514,2.86690592765808,0.050983615219593,20.2299995422363,5.11154460906982,0.968703031539917,0.00385320861823857,0.0,9.26410293579102,5.8783073425293,0.0,4.34911251068115,6.70864915847778,0.0,2.8702826499939,3.25,1.92223536968231,3.44887828826904,16.7744693756104,0.0542099289596081,1.0,1360.01000976562,0.0,-0.022729180753231
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,0.141901090741158,31.6641845703125,2.29503870010376,0.775404095649719,-0.0845136046409607,3.74004077911377,0.00877221021801233,0.864859580993652,0.263590276241302,34.1399993896484,39.3146438598633,0.812507212162018,0.0161082707345486,0.0,0.0,8.87833309173584,0.0,6.25,7.15392780303955,0.0,5.9295802116394,2.29362869262695,4.77788686752319,1.69578456878662,27.5489387512207,0.261925518512726,0.0,1375.02001953125,2.0,-0.0587289072573185
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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%2C5-8H2,0.0758903026580811,20.6567363739014,0.33905890583992,0.353553384542465,-0.177387833595276,0.359042286872864,0.11322183907032,0.371785014867783,0.0782360136508942,43.5200004577637,10.8086843490601,0.988411009311676,0.119487747550011,0.0,0.0,5.48871374130249,2.0,5.10416650772095,4.00755071640015,0.0,2.14869022369385,3.76923084259033,1.22457730770111,0.81649661064148,19.0978755950928,0.666455984115601,0.0,784.039978027344,0.0,-0.286281794309616
InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,0.0,6.02445030212402,0.148442402482033,0.0,0.0494062379002571,0.0430331490933895,-0.0129287652671337,0.105409257113934,0.0,46.3300018310547,0.0,0.491822421550751,-0.00569543149322271,0.0,0.0,1.77543461322784,0.0,3.20000004768372,0.935856580734253,1.0,0.500542044639587,3.0,0.0745356008410454,0.288675129413605,7.49444532394409,0.191675037145615,0.0,139.029998779297,1.0,-0.126619562506676
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InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,0.0,6.90347480773926,0.0,0.0,0.00320262531749904,0.0,0.0,0.454568654298782,0.0,0.0,0.0,0.725713610649109,0.0,0.0,1.0,1.48744678497314,0.0,1.33333337306976,1.44464087486267,0.0,0.0,,0.0,0.577350258827209,19.4255065917969,0.0571735762059689,0.0,13.0200004577637,0.0,-0.0317894145846367
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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%29,0.114389039576054,18.3294811248779,1.03717517852783,0.666987478733063,0.0952870771288872,1.38907468318939,-0.0541943870484829,0.431473314762115,0.155846387147903,52.0099983215332,9.65257549285889,0.793193876743317,0.0285146664828062,0.63245552778244,1.67081260681152,4.74225807189941,0.0,3.78559994697571,3.56240057945251,1.0,2.7032482624054,1.55555558204651,1.87449431419373,1.00306725502014,16.4399528503418,0.212104231119156,0.0,519.039978027344,0.0,-0.165794491767883
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InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,12.0451154708862,0.265360414981842,0.0,0.103301033377647,0.147634759545326,-0.145895257592201,0.193169504404068,0.0,102.690002441406,0.0,0.658083200454712,0.080022431910038,2.37841415405273,0.5,2.14214968681335,0.0,4.76033067703247,1.32277643680573,1.0,0.643270075321198,4.48000001907349,0.199653878808022,0.879652798175812,14.1233472824097,0.157858401536942,0.0,106.080001831055,3.0,-0.0916610360145569
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0433229357004166,27.6194343566895,0.898287653923035,0.174230858683586,0.344842195510864,1.35477447509766,-0.114247798919678,0.378565520048141,0.0699819251894951,51.3800010681152,0.0,0.596083223819733,-0.287226319313049,0.5,0.0,6.06197643280029,1.0,5.77777767181396,4.24890756607056,1.0,2.88193941116333,3.27272725105286,2.16484761238098,0.946923434734344,37.3448333740234,0.477108985185623,0.0,659.070007324219,1.0,-0.397071927785873
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%2C1H3,0.136147990822792,18.6647415161133,1.10366296768188,0.731359124183655,-0.00582101196050644,1.78581929206848,0.00149461149703711,0.448718994855881,0.220315843820572,,16.0852966308594,0.82245922088623,-0.0138339251279831,0.0,1.29320466518402,5.57460737228394,0.0,4.34911251068115,4.03799438476562,0.0,3.11265015602112,1.76454293727875,2.41198134422302,0.969088971614838,16.7199764251709,0.0798927396535873,0.0,784.02001953125,0.0,-0.0383247584104538
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%29,0.0621898733079433,28.1771411895752,0.720089793205261,0.322104275226593,0.146850258111954,0.86339420080185,0.208081766963005,0.483709126710892,0.0674257501959801,,2.94168281555176,0.632641613483429,-0.295440196990967,0.81649661064148,1.15470051765442,4.55964946746826,0.0,5.55765581130981,3.20646286010742,0.0,1.92536985874176,4.42361116409302,1.20938873291016,2.4018611907959,27.3771915435791,0.675445020198822,2.0,489.100006103516,3.0,-0.517523109912872
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%29,0.0709505453705788,34.6087532043457,1.79032766819,0.422605067491531,0.0549180395901203,2.40507578849792,-0.0242920722812414,0.962798416614532,0.132178902626038,116.419998168945,17.8811626434326,0.773833394050598,-0.11285687237978,0.0,2.30004644393921,8.94531059265137,4.0,9.87128162384033,6.93182516098022,0.0,4.77017259597778,5.38903045654297,3.36330151557922,2.27563285827637,40.719554901123,0.726965606212616,3.0,1548.07995605469,2.0,-0.352679580450058
InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,0.0277777779847383,31.9493045806885,1.62727224826813,0.100592233240604,0.097629152238369,1.62129259109497,0.0938657894730568,1.62704074382782,0.0252291187644005,63.9700012207031,7.09485530853271,0.794072151184082,-0.293636471033096,0.0,3.03957056999207,7.93791484832764,1.0,9.20918369293213,6.55531740188599,0.0,3.33365607261658,7.70511293411255,2.01282811164856,2.29183745384216,37.9383811950684,0.528229415416718,0.0,1516.06005859375,1.0,-0.349520891904831
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%29,0.0,27.7730960845947,0.199156388640404,0.0,0.141140714287758,0.0577350258827209,-0.0619625598192215,0.141421362757683,0.0,32.6699981689453,4.65844440460205,0.76736855506897,0.0975414738059044,2.17434787750244,1.34123075008392,1.85312235355377,0.0,5.78000020980835,1.05552649497986,1.0,0.597033798694611,2.74122548103333,0.0577350258827209,0.288675129413605,29.1966075897217,0.532035827636719,0.0,814.099975585938,2.0,-0.372045367956161
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0320750139653683,8.0,0.179152488708496,0.0721687823534012,0.0,0.174792468547821,0.0,0.096225045621395,0.0185185186564922,0.0,3.96540641784668,0.864949405193329,0.0,0.0,0.5,2.60760712623596,0.0,3.11111116409302,1.6148077249527,0.0,1.03527474403381,1.79999995231628,0.589121699333191,0.20412415266037,8.0,0.0,0.0,200.0,0.0,0.0
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,4.27311706542969,0.0,0.0,-0.0424556247889996,0.0,0.0,0.0745356008410454,0.0,34.1399993896484,0.0,0.495076507329941,0.0,0.0,0.0,0.8123619556427,0.0,1.33333337306976,0.439683973789215,0.0,0.0,,0.0,0.577350258827209,5.90892601013184,0.087612047791481,0.0,24.0300006866455,2.0,-0.00135040213353932
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%29,0.107108667492867,23.2737045288086,0.638012588024139,0.474854648113251,0.0941291823983192,0.831232190132141,0.015651723369956,0.335922211408615,0.114507332444191,132.679992675781,6.43187379837036,,-0.0442486554384232,0.338061690330505,0.0,4.95305967330933,4.0,5.55765581130981,3.49143624305725,0.0,2.43306875228882,3.02972650527954,1.69454097747803,1.03745746612549,26.3055934906006,0.50411731004715,1.0,244.080001831055,2.0,-0.326386094093323
InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.0,3.52617335319519,0.0,0.0,-0.00475293956696987,0.0,-0.000451017724117264,0.0,0.0,38.0499992370605,0.0,0.5457524061203,0.0,0.0,0.0,1.34933531284332,0.0,3.0,0.557677507400513,0.0,0.20412415266037,4.0,0.0,0.0,4.71997594833374,0.0258971359580755,0.0,109.019996643066,0.0,-0.0077446112409234
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.0240562614053488,11.2841081619263,0.571411728858948,0.20412415266037,-0.0168144591152668,0.458181768655777,-0.00374627718701959,0.343221783638,0.0550550147891045,52.0400009155273,5.85380077362061,0.608439147472382,-0.010968217626214,0.0,0.0,2.88233089447021,0.0,2.72222232818604,2.18815040588379,0.0,1.3642612695694,1.70414197444916,0.679777145385742,0.760079681873322,17.4327297210693,0.0609119385480881,0.0,184.029998779297,0.0,-0.0117154391482472
InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,0.0,18.8477649688721,0.179558381438255,0.0,0.067335419356823,0.250215739011765,0.230953961610794,0.117851130664349,0.0,27.6900005340576,2.80488777160645,0.699516892433167,-0.245941653847694,0.0,0.0,4.9009256362915,1.0,9.09090900421143,2.51223731040955,0.0,1.495081782341,7.43801641464233,0.941751778125763,0.20412415266037,37.4616661071777,0.694509625434875,0.0,352.059997558594,0.0,-0.488427400588989
InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,0.0277777779847383,11.8306474685669,0.358292639255524,0.142258897423744,0.0606911815702915,0.347525507211685,-0.00768641661852598,0.305901706218719,0.0416666679084301,56.1100006103516,6.29469060897827,0.892589688301086,-0.00368866696953773,0.0,1.04004192352295,3.29497408866882,0.0,4.13265323638916,2.33963227272034,0.0,1.31430613994598,3.26530623435974,0.773613035678864,0.901047587394714,12.4944448471069,0.139927044510841,1.0,331.029998779297,0.0,-0.117422834038734
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%2C1H3,0.0561312772333622,19.5227279663086,0.519709348678589,0.236435204744339,-0.0622194483876228,0.570058226585388,-0.00147466454654932,0.291330099105835,0.0488124862313271,59.9700012207031,9.66111278533936,0.788095653057098,0.0137823270633817,0.0,1.11104762554169,5.19697856903076,0.0,6.80529308319092,3.4618022441864,0.0,2.25419449806213,4.0,1.37216150760651,0.810617208480835,18.8544330596924,0.239372387528419,0.0,689.039978027344,0.0,-0.0838342383503914
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,8.56765842437744,0.0,0.0,0.153912678360939,0.0,-0.0687064453959465,0.0,0.0,9.22999954223633,0.0,0.627651691436768,0.0152375204488635,0.0,0.0,2.18091773986816,0.0,4.0,0.858777821063995,0.0,0.462910056114197,4.0,0.262445330619812,0.0,21.1999759674072,0.28129854798317,0.0,44.0299987792969,0.0,-0.241093024611473
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.0248451996594667,11.1906356811523,0.260300755500793,0.0589255653321743,0.0139139862731099,0.250304788351059,0.0307378731667995,0.134364366531372,0.0124225998297334,68.0100021362305,4.29827976226807,0.754344582557678,-0.128197506070137,0.0,0.0,2.75321388244629,0.0,4.0,1.70935046672821,0.0,1.07360363006592,2.28571438789368,0.586622178554535,0.402368932962418,11.8544330596924,0.230345711112022,0.0,199.039993286133,1.0,-0.109142914414406
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%2C1-3H3,0.0919278040528297,31.1627388000488,1.40484130382538,0.22488921880722,-0.0517990402877331,1.96607422828674,0.134300261735916,0.78515750169754,0.0573041327297688,12.4700002670288,29.4478054046631,0.958120465278625,-0.0798024237155914,0.0,2.81658959388733,9.9068489074707,1.0,12.0,7.11527252197266,1.0,4.7902660369873,6.76000022888184,3.34842014312744,1.35956633090973,29.1344566345215,0.246040821075439,0.0,2725.02001953125,0.0,-0.140002518892288
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,18.7104244232178,6.56038331985474,0.0,-0.146240457892418,2.47959184646606,0.109680347144604,3.38643431663513,0.0,0.0,0.0,0.592920899391174,0.0,0.0,0.0,3.65168023109436,0.0,1.75,5.55798292160034,0.0,2.89285707473755,2.22222232818604,0.0,2.5,54.2765197753906,0.292480915784836,0.0,7.05999994277954,0.0,-0.109680347144604
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%29,0.106834717094898,22.4712314605713,0.784009456634521,0.323895931243896,0.037061370909214,0.959335803985596,-0.0191033855080605,0.396617084741592,0.114541046321392,125.0,9.28654956817627,0.87833434343338,0.00737108942121267,0.288675129413605,0.0,5.25416564941406,1.0,5.55765581130981,3.84432291984558,0.0,2.77505731582642,3.02972650527954,1.85767018795013,1.03745746612549,25.1166439056396,0.174915611743927,0.0,601.070007324219,2.0,-0.098772220313549
InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.0481125228106976,17.6647415161133,0.936467051506042,0.350732952356339,-0.0334786921739578,0.945904433727264,0.0145832905545831,0.5,0.0796118155121803,104.080001831055,15.0080585479736,0.759042322635651,0.00270501663908362,0.0,0.0,4.88076829910278,0.0,5.10416650772095,3.6873927116394,0.0,2.50690865516663,2.83111119270325,1.50863575935364,1.27614235877991,17.4399528503418,0.0679397881031036,0.0,721.039978027344,0.0,-0.0140925543382764
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,12.5561504364014,0.0,0.0,0.031750425696373,0.0,0.0,1.4578629732132,0.0,0.0,0.0,0.487032920122147,0.0,0.0,0.0,2.4432008266449,0.0,1.33333337306976,3.31373596191406,0.0,0.0,,0.0,0.577350258827209,62.6835975646973,0.129209727048874,0.0,4.03000020980835,0.0,-0.09635528922081
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.0277777779847383,12.9373016357422,0.347062289714813,0.107038088142872,-0.0506919026374817,0.409329682588577,-0.027259599417448,0.160743087530136,0.0237628296017647,43.3699989318848,4.29827976226807,0.82075822353363,0.091019794344902,0.0,0.81649661064148,3.02847790718079,0.0,4.13265323638916,1.92895865440369,0.0,1.28186655044556,2.21453285217285,0.780607521533966,0.636082768440247,13.6833953857422,0.21725906431675,0.0,214.039993286133,2.0,-0.0755610838532448
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.0277777779847383,9.8303689956665,0.291233360767365,0.142258897423744,-0.0266305580735207,0.317625373601913,0.0456021428108215,0.142258897423744,0.027377737686038,35.25,4.29827976226807,0.828251838684082,-0.0151315554976463,0.0,0.81649661064148,2.72839784622192,0.0,3.23966932296753,1.74195027351379,0.0,1.13892531394958,1.70414197444916,0.666426181793213,0.402368932962418,10.1344566345215,0.170042678713799,0.0,252.020004272461,0.0,-0.089079923927784
InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,0.0277777779847383,12.190357208252,0.364555716514587,0.107038088142872,0.0144127625972033,0.320082038640976,0.00728851510211825,0.212310209870338,0.0277777779847383,75.3499984741211,7.06555128097534,0.741162598133087,0.00552301481366158,0.0,0.0,3.0377733707428,0.0,4.13265323638916,2.02684044837952,0.0,1.29851746559143,2.5,0.709029912948608,0.70412415266037,13.2689142227173,0.209689497947693,1.0,251.039993286133,1.0,-0.110353417694569
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,11.8069496154785,0.0,0.0,0.0526669770479202,0.0,0.0,2.91572594642639,0.0,0.0,0.0,0.632967114448547,0.0,0.0,0.0,2.26778674125671,0.0,1.0,3.85714292526245,0.0,0.0,,0.0,2.0,35.8510131835938,0.175556600093842,0.0,4.03999996185303,0.0,-0.140445277094841
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0416666679084301,7.32836771011353,0.0,0.0,-0.181732878088951,0.0,0.181732878088951,0.0,0.0,18.4599990844727,0.0,0.394083887338638,0.0,0.0,0.0,2.15470051765442,0.0,2.22222232818604,1.22474491596222,0.0,0.744016945362091,1.33333337306976,0.439826399087906,0.0,7.54893827438354,0.363465756177902,0.0,166.020004272461,0.0,-0.181732878088951
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%2C1H3,0.020833333954215,25.9925518035889,0.95694124698639,0.182469829916954,0.0566688515245914,1.20248794555664,-0.0251564923673868,0.593818306922913,0.0410786978900433,,19.1938896179199,0.753388583660126,-0.237091109156609,0.0,1.85735380649567,7.9229507446289,7.0,9.474609375,5.86755847930908,0.0,3.8482723236084,6.09418296813965,2.60223650932312,1.60959541797638,26.8723449707031,0.50238025188446,2.0,1610.05004882812,2.0,-0.221480742096901
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,0.0481125228106976,21.2358455657959,1.29506874084473,0.350732952356339,-0.0431985817849636,1.27869057655334,0.0187403708696365,0.660660147666931,0.106388509273529,52.0400009155273,15.0080585479736,0.764797151088715,0.00408648420125246,0.0,0.0,5.43731164932251,0.0,5.10416650772095,4.28698444366455,0.0,2.98888921737671,2.83111119270325,1.7744802236557,1.27614235877991,32.1454849243164,0.0893483683466911,0.0,489.040008544922,0.0,-0.0188184101134539
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%29,0.20159113407135,18.3294811248779,1.55711317062378,0.713029801845551,0.0874186158180237,2.4375958442688,-0.0502743944525719,0.696422219276428,0.365496009588242,53.7000007629395,9.28120708465576,0.325713992118835,0.00845868326723576,1.0,1.74706780910492,6.112717628479,5.0,3.78559994697571,5.18173933029175,1.0,4.12279510498047,1.6457142829895,3.3086109161377,1.09929239749908,16.4399528503418,0.229020684957504,0.0,1159.0400390625,0.0,-0.166849657893181
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,0.0320750139653683,19.3249225616455,0.596261382102966,0.0589255653321743,0.238688826560974,0.661472856998444,-0.103510238230228,0.331849694252014,0.0185185186564922,106.620002746582,9.42196369171143,0.824276030063629,0.146987944841385,0.0,0.0,4.94866752624512,0.0,8.16326522827148,3.33992052078247,0.0,2.11344957351685,6.47933864593506,1.32482039928436,1.14982986450195,20.8178520202637,0.51091593503952,2.0,689.059997558594,0.0,-0.420172512531281
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,16.2570877075195,0.0,0.0,0.0278795715421438,0.0,0.0,2.5250928401947,0.0,0.0,0.0,0.515992939472198,0.0,0.0,0.0,2.92244052886963,0.0,1.33333337306976,4.79835081100464,0.0,0.0,,0.0,0.577350258827209,98.2289352416992,0.113729648292065,0.0,4.03000020980835,0.0,-0.084744393825531
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,0.020833333954215,16.9925518035889,0.530334234237671,0.198741674423218,0.0160555709153414,0.55855268239975,0.0289557874202728,0.310001134872437,0.0383675172924995,86.9899978637695,7.43653535842896,0.864914059638977,-0.219823092222214,0.0,0.831968307495117,4.47955131530762,1.0,5.91499996185303,2.99902367591858,0.0,1.74266445636749,3.5,1.00013327598572,1.06622350215912,18.8723449707031,0.463748753070831,3.0,519.049987792969,1.0,-0.204763993620872
InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,0.0,6.35654258728027,0.0,0.0,-0.0260395612567663,0.0,0.114162385463715,0.0,0.0,65.1800003051758,0.0,0.745191693305969,-0.0905358642339706,0.0,0.0,1.23279559612274,0.0,5.0,0.461880207061768,0.0,0.169946223497391,5.33333349227905,0.0596284791827202,0.0,8.26891422271729,0.233150854706764,2.0,51.0400009155273,0.0,-0.140805423259735
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%2C1-4H3,0.0555555559694767,22.1632976531982,1.4901270866394,0.19245009124279,0.0172865353524685,1.38528668880463,0.0107605876401067,0.8254514336586,0.0526229776442051,30.3299999237061,15.6241292953491,0.862822711467743,-0.00618466874584556,0.0,3.77033662796021,6.62880229949951,0.0,7.31985712051392,5.25760221481323,2.0,3.34475517272949,4.25,2.01914501190186,1.52578341960907,21.079963684082,0.196440890431404,0.0,1384.03002929688,0.0,-0.121314816176891
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%29,0.0277777779847383,14.3286466598511,0.300014048814774,0.117851130664349,0.00628252327442169,0.388213247060776,-0.00526176439598203,0.242576986551285,0.0237628296017647,41.8199996948242,6.74402570724487,0.693592846393585,-0.0343243405222893,0.0,1.61887037754059,4.19209384918213,0.0,5.671875,2.58593082427979,0.0,1.43862783908844,4.15224933624268,0.970399975776672,0.81649661064148,14.9089260101318,0.27417328953743,1.0,520.030029296875,0.0,-0.143512085080147
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%29,0.163430035114288,17.8309268951416,1.37471485137939,0.691662490367889,0.000202594863367267,2.31747794151306,-0.0541762560606003,0.624633312225342,0.286269396543503,,10.8581981658936,0.583987653255463,0.0489830821752548,0.0,2.44948983192444,5.44919443130493,3.0,3.78559994697571,4.47955465316772,0.0,3.45891118049622,1.6457142829895,2.86462330818176,1.10490465164185,16.079963684082,0.134582966566086,0.0,814.030029296875,0.0,-0.0549320131540298
InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.0,7.02445030212402,0.117568746209145,0.0,0.0497499071061611,0.104964628815651,-0.013542870990932,0.105409257113934,0.0,46.3300018310547,0.0,0.728318989276886,-0.00483899237588048,0.0,0.0,2.27543449401855,1.0,4.16666650772095,1.34323561191559,1.0,0.61719936132431,3.83999991416931,0.310903519392014,0.288675129413605,8.49444484710693,0.191603675484657,0.0,214.029998779297,1.0,-0.126738503575325
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%29,0.0665981099009514,20.4876003265381,0.427911877632141,0.385379761457443,0.0150659997016191,0.467215806245804,0.0737346485257149,0.292378187179565,0.0508730337023735,116.099998474121,6.47436809539795,0.85076892375946,-0.0975982919335365,0.28571429848671,0.0,4.34862756729126,0.0,5.55765581130981,2.96327424049377,0.0,1.82003450393677,3.49519896507263,1.13094091415405,1.1969233751297,20.5378284454346,0.384612798690796,0.0,385.079986572266,2.0,-0.223581165075302
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.0277777779847383,10.1179227828979,0.329329013824463,0.16666667163372,-0.00201437715440989,0.259733587503433,-0.0010634494246915,0.285207271575928,0.0475345477461815,26.0200004577637,5.65685415267944,0.606096148490906,-0.0180799681693316,0.0,0.0,2.67698907852173,0.0,2.51999998092651,1.98798704147339,,1.12198138237,1.79999995231628,0.588768482208252,0.577350258827209,16.0727424621582,0.0410009883344173,,140.020004272461,,-0.0123502882197499
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%29,0.0486111119389534,34.5085258483887,1.59498012065887,0.226860836148262,-0.0184305366128683,2.07565832138062,-0.0321527756750584,0.922211050987244,0.0764097943902016,131.009994506836,11.0896501541138,,0.1481923609972,0.0,0.0,6.89382648468018,8.0,7.05078125,5.37824773788452,0.0,3.54459095001221,4.48753452301025,2.42661547660828,2.55978560447693,39.4328269958496,0.647244513034821,1.0,669.090026855469,3.0,-0.251453310251236
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%29,0.0518340393900871,22.6889133453369,0.708948850631714,0.302046418190002,-0.0912425741553307,0.785671353340149,0.0260024257004261,0.548010885715485,0.0709469616413116,74.0500030517578,12.8350505828857,0.70773708820343,0.0210224129259586,0.0,2.53430151939392,6.13155937194824,0.0,7.85204076766968,4.40067672729492,0.0,2.57810139656067,5.37890625,1.63689124584198,1.50754058361053,22.6289024353027,0.322217762470245,1.0,916.049987792969,1.0,-0.109046876430511
InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,0.0320750139653683,12.024450302124,0.183492839336395,0.0721687823534012,-0.0293505787849426,0.170000374317169,0.0172431971877813,0.183333337306976,0.0160375069826841,44.6199989318848,3.58146524429321,0.735555350780487,-0.0010138739598915,0.0,1.0,3.33150410652161,0.0,4.79289960861206,2.13684582710266,0.0,1.12059366703033,3.78698229789734,0.658139884471893,0.61237245798111,12.4944448471069,0.113381020724773,1.0,331.029998779297,0.0,-0.0412385948002338
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,8.90347480773926,0.0,0.0,-3.27980269503314e-05,0.0,0.0264205373823643,0.0,0.0,0.0,0.0,0.693940103054047,-0.0490519925951958,0.0,0.0,2.7533974647522,0.0,5.0,1.39722466468811,0.0,0.701189160346985,5.33333349227905,0.377964466810226,0.0,21.4255065917969,0.0981695801019669,0.0,91.0199966430664,0.0,-0.0503204874694347
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0320750139653683,10.2731170654297,0.189957499504089,0.0589255653321743,-0.0163359250873327,0.16965363919735,-0.0120759401470423,0.111803397536278,0.0143443830311298,34.1399993896484,3.04182171821594,0.563629269599915,-0.000895114382728934,0.0,0.0,2.49943876266479,0.0,3.23966932296753,1.59265899658203,,0.967012107372284,2.0,0.549710214138031,0.5,10.9089260101318,0.0571355521678925,,124.029998779297,,0.000768145197071135
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,0.020833333954215,16.1873035430908,0.854016959667206,0.222222223877907,-0.0557856149971485,1.26715743541718,-0.0263081453740597,0.572210788726807,0.0801852867007256,20.2299995422363,5.11154460906982,0.565333485603333,0.000335392367560416,0.0,0.0,3.57914757728577,0.0,2.93877553939819,2.9688777923584,,1.77611458301544,1.75,1.35156226158142,0.952529728412628,33.9127311706543,0.150273352861404,,79.0400009155273,,-0.0175785459578037
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,12.8069496154785,1.4578629732132,0.0,-0.0672608613967896,0.0,0.0448405742645264,0.642857134342194,0.0,0.0,0.0,0.594177007675171,0.0,0.0,0.0,2.51778674125671,0.0,2.22222232818604,2.41960763931274,0.0,1.28571426868439,3.0,0.0,0.666666686534882,36.8510131835938,0.134521722793579,0.0,5.03999996185303,0.0,-0.0448405742645264
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,4.33209180831909,0.0,0.0,-0.0193052291870117,0.0,0.0,1.17082035541534,0.0,20.2299995422363,0.0,0.981486797332764,0.0,0.0,0.0,1.72360682487488,0.0,1.0,2.17082047462463,0.0,0.0,,0.0,2.0,5.77446889877319,0.0706992447376251,1.0,176.009994506836,0.0,-0.0160443913191557
InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,0.363080412149429,24.2318420410156,2.33361291885376,0.611966192722321,-0.156778424978256,2.13516902923584,0.15294186770916,2.25885272026062,0.332137167453766,46.5299987792969,8.66465663909912,0.855293333530426,0.00575218442827463,0.0,2.00788974761963,6.3803915977478,2.0,4.83555555343628,6.54668951034546,0.0,3.6277871131897,3.32179927825928,1.9515814781189,2.87827062606812,35.7489128112793,0.428459763526917,1.0,783.049987792969,1.0,-0.172083809971809
InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,5.99627590179443,0.0833333358168602,0.0,0.0507485680282116,0.0,-0.0431030578911304,0.0589255653321743,0.0,26.2999992370605,1.41421353816986,0.536478757858276,0.0,0.0,0.0,1.55047678947449,1.0,1.0,0.970470190048218,0.0,0.569235920906067,0.444444447755814,0.0833333358168602,0.288675129413605,6.54893827438354,0.279180258512497,0.0,61.0200004577637,1.0,-0.147235631942749
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,0.0220970865339041,7.19091415405273,0.0754441767930984,0.0,0.0580769814550877,0.0662912577390671,-0.0119623141363263,0.0625,0.0,59.939998626709,0.5,0.610322535037994,0.0,0.0,0.0,1.70710682868958,0.0,1.63265311717987,1.03033006191254,0.0,0.566941738128662,0.979591846466064,0.309359222650528,0.288675129413605,7.43995237350464,0.143685355782509,0.0,114.040000915527,0.0,-0.117957346141338
InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,0.0,22.0736923217773,1.73027491569519,0.0,0.102736130356789,2.7196581363678,-0.0442922785878181,0.934191823005676,0.0,45.6100006103516,2.78708958625793,0.835291862487793,-0.0499658472836018,0.0,5.90230369567871,6.59575653076172,2.0,7.30246925354004,5.33560943603516,1.0,3.46485090255737,5.5844874382019,2.50234699249268,1.30215513706207,37.6877174377441,0.270436882972717,0.0,751.049987792969,1.0,-0.176664143800735
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%29,0.0535190440714359,28.9526023864746,1.56612730026245,0.348461717367172,0.112469278275967,2.05324554443359,-0.148052766919136,0.885725677013397,0.141539007425308,99.0199966430664,10.0409135818481,0.794741094112396,0.0131403030827641,0.0,3.82938742637634,8.07812786102295,1.0,8.0222225189209,6.46521902084351,0.0,4.48858690261841,5.28979587554932,3.10524916648865,1.69999074935913,37.469409942627,0.461895674467087,1.0,1180.06994628906,1.0,-0.270260214805603
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%2C1-3H3,0.0569202154874802,22.4951095581055,1.46302545070648,0.102062076330185,-0.10517455637455,1.75660884380341,0.245501697063446,0.84426599740982,0.0284601077437401,,8.09352588653564,0.764633178710938,-0.151039093732834,0.16666667163372,1.44224953651428,6.88461875915527,0.0,7.85204076766968,5.26598930358887,1.0,3.40756368637085,4.4963264465332,2.13865041732788,1.3896895647049,21.4944458007812,0.346744775772095,0.0,1469.03002929688,0.0,-0.188120171427727
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0248451996594667,10.2841081619263,0.254376620054245,0.0721687823534012,0.0126920975744724,0.237054884433746,-0.046887319535017,0.117851130664349,0.0175682101398706,,3.49413561820984,0.795129299163818,0.050220463424921,0.0,0.0,2.91575193405151,0.0,3.11111116409302,1.76216542720795,0.0,1.18570220470428,1.79999995231628,0.635264992713928,0.20412415266037,16.0727424621582,0.128436282277107,0.0,140.020004272461,0.0,-0.0649667978286743
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%29,0.0748838111758232,19.9418907165527,0.62237012386322,0.232307806611061,0.154275611042976,0.679357886314392,-0.178969472646713,0.382312327623367,0.0663094148039818,131.570007324219,2.22550916671753,0.947712481021881,0.152727723121643,0.721124768257141,0.635903894901276,4.55452919006348,0.0,5.77777767181396,3.1928083896637,0.0,2.06448912620544,3.96000003814697,1.3185099363327,0.992799282073975,23.89111328125,0.306486457586288,1.0,347.079986572266,2.0,-0.209602192044258
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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%2C17H2,0.0598527938127518,21.1624603271484,0.562836349010468,0.203614637255669,0.101118817925453,0.646886765956879,-0.101462237536907,0.293393820524216,0.0484449155628681,52.3199996948242,12.5101585388184,0.827004849910736,0.0606726258993149,0.0,0.0,6.0038890838623,0.0,8.32320022583008,3.99876475334167,0.0,2.60123014450073,5.11999988555908,1.63279724121094,0.811611413955688,20.9089260101318,0.295175641775131,0.0,883.030029296875,1.0,-0.192517504096031
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InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0555555559694767,19.6719417572021,0.897750914096832,0.284517794847488,-0.00323288724757731,1.01845073699951,-0.00263429433107376,0.600698351860046,0.100116394460201,77.3399963378906,12.3619976043701,0.919285476207733,-0.016160037368536,0.0,0.0,5.44482946395874,0.0,5.36507940292358,4.38706636428833,0.0,3.01163721084595,3.5,2.02431726455688,0.98559856414795,21.847728729248,0.0403576269745827,0.0,574.030029296875,0.0,-0.0137823885306716
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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%2C1-2H3,0.0518340393900871,21.4945526123047,0.752023577690125,0.286596477031708,0.00921253487467766,0.850901424884796,-0.00545046851038933,0.402750372886658,0.0656057596206665,44.4799995422363,15.9827899932861,0.679705321788788,-0.0432386286556721,0.0,2.15939807891846,5.98350477218628,0.0,7.69526624679565,4.10788059234619,0.0,2.82867765426636,4.5,1.76278209686279,1.03025674819946,20.9089260101318,0.316135227680206,0.0,1027.03002929688,0.0,-0.174412310123444
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InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.0580769516527653,15.6604595184326,0.603998422622681,0.301472395658493,0.0828628167510033,0.697288453578949,0.0217187218368053,0.288611769676208,0.061677772551775,38.689998626709,9.72190475463867,0.819725036621094,-0.0648484751582146,0.0,1.09204828739166,4.01208829879761,1.0,4.02216053009033,2.79323816299438,0.0,1.96140730381012,1.91999995708466,1.23318195343018,0.735702276229858,15.3234071731567,0.38530245423317,1.0,420.029998779297,0.0,-0.269063860177994
InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,0.0867033451795578,10.6641836166382,0.383061289787292,0.294627815485001,-0.00928083527833223,0.517322719097137,0.00477154599502683,0.160987630486488,0.0820131227374077,18.4599990844727,6.6689920425415,0.657055377960205,0.000461352872662246,0.0,0.0,3.17370295524597,1.0,2.31952667236328,2.20618438720703,0.0,1.6015739440918,0.996539771556854,1.12212014198303,0.333333343267441,9.77446937561035,0.145050957798958,0.0,252.009994506836,0.0,-0.0684775412082672
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,5.95173740386963,0.327326834201813,0.0,0.00947097409516573,0.0,-0.00710728205740452,0.288675129413605,0.0,0.0,1.0,0.755682706832886,0.0,0.0,2.0,1.94332885742188,0.0,2.25,1.40467715263367,0.0,0.654653668403625,4.0,0.0,0.40824830532074,12.7127532958984,0.0280767232179642,0.0,101.01000213623,0.0,-0.0164020527154207
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,14.3053512573242,0.0,0.0,-0.0331796258687973,0.0,0.0165898129343987,0.0,0.0,0.0,0.0,0.653962552547455,0.0,0.0,0.0,3.27746033668518,0.0,3.0,1.96396100521088,0.0,1.92857146263123,4.0,0.0,0.0,90.5161819458008,0.0663592517375946,0.0,37.0200004577637,0.0,-0.0165898129343987
InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.0,6.52617311477661,0.0,0.0,-0.0044085425324738,0.0,-0.000586994865443558,0.0,0.0,38.0499992370605,0.0,0.746301293373108,-3.65888299711514e-05,0.0,0.0,2.84933519363403,3.0,6.0,1.6612309217453,0.0,0.924667656421661,6.0,0.477062076330185,0.0,7.71997594833374,0.0258236769586802,0.0,358.019989013672,0.0,-0.00787866022437811
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%2Fh1-5H3,0.015625,24.8193511962891,2.22545623779297,0.156742617487907,0.0355513580143452,3.36472344398499,0.0405692979693413,1.84200847148895,0.0600256361067295,102.419998168945,0.0,0.739954590797424,-0.225870013237,0.0,10.4086446762085,6.01626539230347,0.0,6.62993574142456,5.69214963912964,0.0,3.19214963912964,3.67346930503845,2.43341207504272,3.18048405647278,26.7267780303955,0.168144136667252,0.0,876.090026855469,6.0,0.00171384727582335
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0370370373129845,6.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.282414197921753,0.0,0.0,0.0,2.0,0.0,2.22222232818604,1.15470051765442,,0.666666686534882,1.33333337306976,0.38490018248558,0.0,6.0,0.0,,114.0,,0.0
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0370370373129845,23.7104244232178,4.48108768463135,0.222222223877907,-0.149364098906517,6.42127370834351,-0.0746820494532585,1.30930733680725,0.251976311206818,0.0,0.0,0.532800793647766,-3.46944695195361e-18,0.0,0.0,5.92792224884033,6.0,3.3950617313385,5.69027423858643,0.0,5.8567099571228,1.5625,3.38137316703796,1.15470051765442,58.2765197753906,0.298728197813034,0.0,192.059997558594,0.0,3.46944695195361e-18
InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0240562614053488,9.33237075805664,0.526780605316162,0.20412415266037,0.000478020549053326,0.428561210632324,-0.0151079334318638,0.323895931243896,0.0518340393900871,52.0400009155273,5.85380077362061,0.531940639019012,0.0118729267269373,0.0,1.5,2.81538414955139,0.0,2.72222232818604,2.11602544784546,0.0,1.30329406261444,1.70414197444916,0.658956468105316,0.760079681873322,9.7199764251709,0.0318416431546211,0.0,289.019989013672,0.0,-0.00993948988616467
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%2C1-2H3,0.0580769516527653,30.2243385314941,1.37870669364929,0.310301214456558,0.0437207035720348,1.54764199256897,-0.000599027262069285,0.734216749668121,0.0647992268204689,54.7400016784668,11.2608127593994,0.88454931974411,0.00975646916776896,0.0,1.33920276165009,9.23765277862549,8.0,9.98810958862305,7.16461944580078,0.0,5.09444665908813,6.20408153533936,3.43199157714844,1.00886201858521,30.4511604309082,0.386446088552475,0.0,2139.0400390625,1.0,-0.231090471148491
InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.0598527938127518,14.1661853790283,0.53222930431366,0.190371423959732,-0.00231678085401654,0.707068979740143,-0.000261752778897062,0.238835453987122,0.0459639020264149,26.0200004577637,11.3998241424561,0.725857973098755,-1.1171975529578e-05,0.0,0.0,4.27670907974243,0.0,4.48148155212402,2.95327591896057,0.0,2.04558372497559,2.26843094825745,1.3776113986969,0.538451671600342,13.3599882125854,0.0153520172461867,0.0,469.010009765625,0.0,-0.00508630322292447
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%29,0.230946183204651,48.0561561584473,3.1832914352417,0.494111806154251,-0.299022048711777,3.98633313179016,0.440170526504517,1.40929567813873,0.307199597358704,191.130004882812,25.1398105621338,0.836396872997284,-0.359921753406525,0.907166600227356,2.29744696617126,12.8881978988647,9.0,15.2908163070679,9.91901016235352,1.0,7.32613372802734,8.28341865539551,4.81914091110229,2.69691157341003,60.6467323303223,1.16181898117065,6.0,3635.13989257812,1.0,-0.47065606713295
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%29,0.159856364130974,20.775426864624,0.765248000621796,0.435857951641083,-0.0371492840349674,1.03887152671814,0.132507562637329,0.413168996572495,0.137766435742378,,5.69378614425659,,-0.112590871751308,0.200000002980232,0.0,4.8716835975647,4.0,4.24489784240723,3.80042028427124,0.0,2.74217414855957,2.34319519996643,1.9956511259079,1.12200844287872,23.5311241149902,0.354995012283325,0.0,302.070007324219,2.0,-0.179683208465576
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%2C1-5H3,0.341478914022446,37.9925537109375,7.30545854568481,1.14778995513916,-0.105167910456657,11.6532392501831,0.0957601815462112,3.49788618087769,0.815297961235046,118.220001220703,22.0230903625488,0.807186305522919,-0.180048167705536,0.0,8.1234359741211,12.8877143859863,11.0,8.54222202301025,12.926718711853,0.0,10.4827661514282,4.08163261413574,8.28645133972168,5.11469078063965,37.6468124389648,0.507839798927307,5.0,5344.06005859375,1.0,-0.124755285680294
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,0.0555555559694767,25.6121978759766,1.43263149261475,0.23848395049572,-0.0653489530086517,1.59116077423096,0.163060948252678,1.12360525131226,0.0706150457262993,35.5299987792969,14.4015293121338,0.953983008861542,-0.078241765499115,0.0,2.88494110107422,6.93442583084106,0.0,7.51300716400146,5.57166004180908,0.0,3.33383083343506,4.73338222503662,2.06583952903748,2.08073353767395,31.0361614227295,0.454747587442398,0.0,1101.0400390625,1.0,-0.245654344558716
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.489666193723679,0.0,0.0,0.0,1.14982986450195,0.0,3.0,0.471404522657394,0.0,0.16666667163372,4.0,0.0,0.0,4.0,0.0,0.0,69.0,0.0,0.0
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%2C1H3,0.0642361119389534,23.9373016357422,1.39562058448792,0.422030478715897,0.0117470845580101,2.01969695091248,-0.0187786258757114,0.618575513362885,0.12639494240284,68.2799987792969,15.9953508377075,0.733690202236176,-0.213257566094398,0.0,2.41710042953491,5.98503732681274,0.0,5.65289258956909,4.61456966400146,0.0,3.45024061203003,2.390625,2.50855207443237,1.58440625667572,23.4578647613525,0.309093177318573,0.0,581.049987792969,4.0,-0.0666496306657791
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.0555555559694767,11.0,0.38490018248558,0.235702261328697,0.0,0.5,0.0,0.16666667163372,0.0641500279307365,0.0,8.59655952453613,0.846294403076172,0.0,0.0,0.0,3.40470051765442,0.0,2.93877553939819,2.34715056419373,0.0,1.65868926048279,1.38271605968475,1.13290584087372,0.333333343267441,10.0,0.0,0.0,271.0,0.0,0.0
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%2C1-4H3,0.980714797973633,30.9925518035889,5.80818510055542,2.99700427055359,-0.146707057952881,8.88332939147949,0.0356549620628357,2.61490654945374,1.66323065757751,118.220001220703,11.5696105957031,0.733243823051453,-0.0453006103634834,0.0,8.59029293060303,9.26879119873047,2.0,5.32544374465942,9.41183185577393,0.0,7.8988299369812,1.97025585174561,6.18051719665527,3.89808940887451,30.6468143463135,0.544784069061279,5.0,2599.06005859375,1.0,-0.104785472154617
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,0.0,9.6923589706421,0.182574182748795,0.0,-0.00540859717875719,0.193649172782898,0.0014878319343552,0.129099443554878,0.0,29.2600002288818,0.0,0.862501442432404,0.000510912039317191,0.0,0.0,4.30486822128296,4.0,7.11111116409302,2.74307560920715,1.0,1.5977611541748,7.0,0.834212124347687,0.288675129413605,10.7199764251709,0.053813599050045,0.0,751.02001953125,0.0,-0.0235660187900066
InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.0,5.02445030212402,0.0608580633997917,0.0,0.0570457205176353,0.0,-0.023993007838726,0.149071201682091,0.0,46.3300018310547,0.0,0.91855525970459,0.0,0.0,0.0,1.19931364059448,0.0,2.25,0.770878255367279,1.0,0.166267320513725,4.0,0.0,0.40824830532074,6.49444532394409,0.195165738463402,0.0,80.0299987792969,1.0,-0.13063557446003
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%29,0.0737416818737984,18.3570995330811,0.627356469631195,0.256364077329636,-0.0625165328383446,0.695948123931885,-0.0144907310605049,0.36455824971199,0.0778678804636002,,7.89757919311523,0.83523541688919,0.0242915917187929,0.0,0.0,5.30963277816772,3.0,6.07438039779663,3.80571627616882,0.0,2.52325201034546,3.76923084259033,1.60636961460114,0.89516818523407,17.7999401092529,0.208152368664742,0.0,784.049987792969,0.0,-0.0563267841935158
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%29,0.0240562614053488,20.5679378509521,1.11561226844788,0.175366476178169,0.0543715469539165,1.39513182640076,-0.0209574215114117,1.20851135253906,0.0665826052427292,32.5900001525879,7.49349641799927,0.594486236572266,-0.108340352773666,0.0,2.45847105979919,5.32543992996216,0.0,5.55765581130981,4.66975975036621,0.0,2.29582524299622,4.42361116409302,1.57055389881134,2.18682599067688,32.5599632263184,0.209290400147438,1.0,489.040008544922,0.0,-0.116025291383266
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%29,0.0240562614053488,18.6017646789551,0.492379188537598,0.135508760809898,-0.0384424291551113,0.641410350799561,-0.0667934566736221,0.335278689861298,0.0313375033438206,75.9599990844727,7.18844223022461,0.826525628566742,0.0453846454620361,0.25,2.05947661399841,4.6975154876709,0.0,6.66666650772095,3.0011670589447,0.0,1.72996127605438,4.42361116409302,1.18237721920013,1.24845516681671,19.8178520202637,0.342639356851578,1.0,544.059997558594,2.0,-0.128971055150032
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%29,0.0277777779847383,24.0662136077881,0.743748545646667,0.107038088142872,-0.0904469639062881,1.05117642879486,0.125722497701645,0.36873984336853,0.0320644564926624,40.5400009155273,10.6466913223267,0.825741112232208,-0.0274673625826836,0.0,0.0,7.41583490371704,3.0,9.83364868164062,5.03468084335327,1.0,3.20450973510742,6.81656789779663,2.29928851127625,0.945705771446228,36.3344345092773,0.373131155967712,1.0,1102.05004882812,1.0,-0.168569728732109
InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,0.0320750139653683,9.95173740386963,0.269713371992111,0.0721687823534012,-0.00094050879124552,0.272154480218887,0.000690620683599263,0.117851130664349,0.0226804614067078,0.0,3.96540641784668,0.591533064842224,7.97899265307933e-05,0.0,0.0,3.06602072715759,0.0,3.11111116409302,1.88649046421051,0.0,1.3057347536087,1.79999995231628,0.745271801948547,0.20412415266037,15.7127532958984,0.0492447726428509,0.0,169.009994506836,0.0,-0.0244551729410887
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%29,0.109435893595219,19.3294811248779,1.256875872612,0.696713507175446,0.0983444154262543,1.87188005447388,-0.054496880620718,0.567162871360779,0.176788255572319,52.0099983215332,8.6147813796997,0.801937937736511,0.027548449113965,0.63245552778244,4.32634162902832,5.15892505645752,0.0,4.03292179107666,4.01978397369385,1.0,2.98564219474792,1.67521369457245,2.21493148803711,1.21379792690277,17.4399528503418,0.212462276220322,0.0,660.039978027344,0.0,-0.167562410235405
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%29,0.15311436355114,70.0029449462891,5.65123605728149,1.0168741941452,-0.0665315091609955,7.33929777145386,-0.17443685233593,2.74674010276794,0.288151621818542,,31.4953594207764,0.828842580318451,0.328104496002197,1.12468266487122,31.4605026245117,19.7898139953613,5.0,21.3266181945801,16.1167888641357,2.0,11.8547830581665,10.9301128387451,7.91240072250366,5.35378885269165,69.7335815429688,1.57845425605774,5.0,11219.16015625,3.0,-0.67102986574173
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,9.56765842437744,0.437030732631683,0.0,-0.157440677285194,0.0,0.100744463503361,0.423858374357224,0.0,37.2999992370605,0.0,0.640151858329773,0.0,0.0,0.0,2.0257134437561,0.0,2.22222232818604,1.73519885540009,0.0,0.560031235218048,3.0,0.0,0.666666686534882,22.9744453430176,0.332954734563828,1.0,19.0400009155273,1.0,-0.10978115350008
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%2C16-17H2,0.0481125228106976,22.2358455657959,1.29484522342682,0.368390560150146,-0.0463068820536137,1.36088800430298,0.0321035832166672,0.729695737361908,0.116352938115597,52.0400009155273,15.8385400772095,0.660817742347717,-0.00403363490477204,0.0,0.0,5.89441823959351,1.0,5.76000022888184,4.70290756225586,0.0,3.19262623786926,3.48444437980652,2.00318169593811,1.35105729103088,33.1454849243164,0.0922558382153511,0.0,628.039978027344,0.0,-0.0219810679554939
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,3.69235849380493,0.0,0.0,0.0038868214469403,0.0,0.0,0.258198887109756,0.0,29.2600002288818,0.0,0.944438815116882,0.0,0.0,0.0,1.15262603759766,0.0,1.33333337306976,0.963611364364624,1.0,0.0,,0.0,0.577350258827209,4.71997594833374,0.0596734099090099,0.0,109.019996643066,0.0,-0.0337235257029533
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,0.0,9.6923589706421,0.0,0.0,-0.0337733179330826,0.0,0.00616881065070629,0.0,0.0,24.0599994659424,0.0,0.666619539260864,0.00406665913760662,0.0,0.0,4.37132024765015,4.0,9.0,2.56066012382507,0.0,1.43566012382507,9.14285755157471,0.70710676908493,0.0,10.7199764251709,0.0592663437128067,0.0,751.02001953125,0.0,-0.00691558886319399
InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.0598527938127518,14.1661853790283,0.496011286973953,0.190371423959732,-0.00247413129545748,0.580187559127808,-0.00018102556350641,0.262891709804535,0.0459639020264149,26.0200004577637,11.7084808349609,0.870211005210876,-6.58309363643639e-06,0.0,0.0,4.2707257270813,0.0,4.48148155212402,2.98803377151489,0.0,2.01780605316162,2.47933888435364,1.30617260932922,0.622008442878723,13.3599882125854,0.0153829231858253,0.0,469.010009765625,0.0,-0.00502963876351714
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,9.85521221160889,0.595170080661774,0.0,-0.0685682073235512,0.0,0.0419334247708321,0.524890661239624,0.0,0.0,1.0,0.375256448984146,0.0,0.0,0.0,2.51933932304382,0.0,2.25,2.13103771209717,0.0,1.04978132247925,4.0,0.0,0.40824830532074,28.1382598876953,0.152642473578453,0.0,29.0300006866455,0.0,-0.0496864542365074
InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.0,10.2458248138428,0.182246178388596,0.0,0.029028968885541,0.207735031843185,-0.0205108150839806,0.100000001490116,0.0,32.6699981689453,0.0,0.453041195869446,-0.00502320751547813,1.0,0.0,3.51502966880798,4.0,3.92000007629395,2.44952630996704,1.0,1.69792556762695,2.38016533851624,1.13564145565033,0.20412415266037,10.4944448471069,0.058386106044054,0.0,369.029998779297,1.0,-0.0322696194052696
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%29,0.0240562614053488,23.660737991333,0.721770942211151,0.164266422390938,-0.0132272681221366,0.714346528053284,0.0804787576198578,0.645370423793793,0.0375895611941814,62.0499992370605,12.0373210906982,0.855553448200226,-0.0860458984971046,0.0,2.45879077911377,7.77417659759521,4.0,11.5226335525513,5.65660810470581,0.0,3.23043608665466,9.03686046600342,1.99568200111389,1.30341649055481,24.6833953857422,0.370870351791382,2.0,1939.0400390625,0.0,-0.201298296451569
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%2C1-4H3,0.0555555559694767,20.9971122741699,1.37668943405151,0.214076176285744,0.0193568989634514,1.26497995853424,0.0122478641569614,0.831987082958221,0.0641289129853249,6.48000001907349,14.3116302490234,0.635734438896179,0.00971546303480864,0.0,3.11060929298401,6.58590936660767,1.0,7.13580226898193,5.29852533340454,2.0,3.31372451782227,4.5,2.0595850944519,1.40824830532074,19.7199764251709,0.166427701711655,0.0,1422.02001953125,0.0,-0.112346433103085
InChI%3D1S%2FC32H24N6O16S4%2Fc33-19-11-17%2855%2843%2C44%2945%295-15-9-25%2857%2849%2C50%2951%2929%2831%2841%2927%2815%2919%2937-35-21-3-1-13%287-23%2821%2939%2914-2-4-22%2824%2840%298-14%2936-38-30-26%2858%2852%2C53%2954%2910-16-6-18%2856%2846%2C47%2948%2912-20%2834%2928%2816%2932%2830%2942%2Fh1-12%2C35-36%2C39-40H%2C33-34H2%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,0.125863581895828,103.401390075684,4.7367959022522,0.937020421028137,-0.0484974086284637,5.80765914916992,-0.193183839321136,2.83245873451233,0.275738030672073,426.420013427734,37.7282447814941,0.955862402915955,-0.0436845421791077,0.0,0.0,18.6347312927246,0.0,17.8752002716064,15.2974863052368,0.0,10.2356443405151,10.52734375,7.05727195739746,8.81057643890381,97.0624465942383,1.35550630092621,6.0,4263.259765625,10.0,-0.485535621643066
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,7.90347480773926,0.0,0.0,0.0113530382514,0.0,-0.0365978591144085,0.0,0.0,0.0,0.0,0.922166585922241,0.0198230687528849,0.0,0.0,2.19801902770996,0.0,4.0,1.0765768289566,0.0,0.534522473812103,4.0,0.303045749664307,0.0,20.4255065917969,0.0772592276334763,0.0,44.0200004577637,0.0,-0.0332078598439693
InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,12.8069496154785,1.54629719257355,0.0,-0.0749565586447716,0.584445416927338,0.0526746362447739,2.09263730049133,0.0,0.0,0.0,0.600801587104797,0.0,0.0,0.0,2.85617733001709,0.0,1.63265311717987,3.53213882446289,0.0,1.36370599269867,5.33333349227905,0.0,1.56066012382507,36.8510131835938,0.190266981720924,0.0,19.0400009155273,0.0,-0.0728515684604645
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%29,0.0645284727215767,24.9331035614014,0.543943524360657,0.165963649749756,0.0281930826604366,0.640296638011932,0.115501619875431,0.504339337348938,0.0581285208463669,107.589996337891,5.5662636756897,0.540166974067688,-0.260361552238464,1.21644043922424,0.0,6.50804281234741,4.0,9.20918369293213,4.6284875869751,1.0,2.70034766197205,9.58579921722412,1.7373263835907,2.66583180427551,28.4405288696289,0.617892742156982,1.0,1180.09997558594,0.0,-0.349193751811981
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.0277777779847383,8.16618537902832,0.303561210632324,0.16666667163372,-0.0038037549238652,0.239411175251007,-0.000120649856398813,0.262891709804535,0.0438152849674225,26.0200004577637,5.65685415267944,0.536174178123474,0.00435938173905015,0.0,1.0,2.61004233360291,0.0,2.51999998092651,1.91068363189697,,1.07735025882721,1.79999995231628,0.566452920436859,0.577350258827209,8.35998821258545,0.0168173983693123,,233.009994506836,,-0.00572856608778238
InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,6.16246128082275,0.0263523142784834,0.0,0.109469585120678,0.0186339002102613,-0.0193323809653521,0.0456435456871986,0.0,53.310001373291,0.5,0.881711483001709,-0.00667327595874667,0.0,0.333333343267441,1.3216814994812,0.0,3.20000004768372,0.589670360088348,0.0,0.194963529706001,5.33333349227905,0.0789344683289528,0.40824830532074,7.90892601013184,0.231235846877098,1.0,70.0299987792969,0.0,-0.199081853032112
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,0.0518340393900871,24.8407764434814,0.91360330581665,0.291233360767365,-0.0544153526425362,1.06673061847687,0.0108154136687517,0.591416001319885,0.0881382301449776,43.3699989318848,13.0106897354126,0.965000927448273,-0.0737953186035156,0.0,0.0,5.69029808044434,0.0,6.43787002563477,4.27145290374756,0.0,2.69974112510681,3.99583768844604,1.76791286468506,1.39516818523407,36.1089019775391,0.232480511069298,0.0,370.059997558594,2.0,-0.0574504658579826
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%29,0.0801875367760658,22.8280372619629,1.17085099220276,0.40759339928627,0.0462476462125778,1.62696886062622,-0.00252450932748616,0.578846037387848,0.118465080857277,121.839996337891,8.4934778213501,0.8958380818367,0.0320469290018082,0.0,0.0,6.18140935897827,2.0,5.78000020980835,4.7612886428833,0.0,3.44855713844299,2.88000011444092,2.51151442527771,1.36557853221893,21.5199165344238,0.331382423639297,0.0,1102.06994628906,0.0,-0.218105524778366
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,5.90347480773926,0.0,0.0,0.0174320582300425,0.0,0.0,0.0,0.0,0.0,0.0,0.617235898971558,0.0,0.0,0.0,1.60356748104095,0.0,2.0,0.909137308597565,0.0,0.0,0.0,0.0,0.0,18.4255065917969,0.104592353105545,0.0,10.0200004577637,0.0,-0.0697282329201698
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,5.66418409347534,0.61237245798111,0.0,-0.0128095149993896,0.20412415266037,0.0154554387554526,1.11237239837646,0.0,9.22999954223633,0.0,0.607770144939423,0.0,0.0,0.0,2.11237239837646,0.0,1.63265311717987,2.31649661064148,0.0,0.61237245798111,5.33333349227905,0.0,1.56066012382507,6.77446889877319,0.168171614408493,0.0,259.010009765625,0.0,-0.0867317318916321
InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,0.0,7.99627590179443,0.0,0.0,-0.0998470187187195,0.0,0.111926056444645,0.0,0.0,29.4599990844727,0.0,0.956603944301605,-0.023603105917573,0.0,0.0,3.10068488121033,2.0,7.0,1.68953263759613,0.0,0.877853214740753,7.19999980926514,0.413011431694031,0.0,9.54893779754639,0.269802421331406,1.0,385.019989013672,0.0,-0.116315901279449
InChI%3D1S%2FC8H16N2O%2Fc1-3-4-5-6-7-9-10%282%298-11%2Fh7-8H%2C3-6H2%2C1-2H3,0.0,11.1906356811523,0.113807119429111,0.0,-0.0325556173920631,0.0743570029735565,0.0491257160902023,0.115470051765442,0.0,32.6699981689453,0.0,0.92537635564804,-0.00329730822704732,1.0,0.0,4.0146689414978,4.0,8.10000038146973,2.47290444374084,1.0,1.35311305522919,7.90123462677002,0.699366331100464,0.288675129413605,12.4944448471069,0.242558270692825,0.0,566.030029296875,1.0,-0.122599929571152
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%2C1-2H3,0.0481125228106976,20.660737991333,0.945359408855438,0.310875236988068,-0.0531510189175606,1.10783922672272,0.0924159958958626,0.451184451580048,0.0714758932590485,70.5,15.0080585479736,0.787654519081116,-0.0247300174087286,0.0,2.7623987197876,5.52816295623779,0.0,6.43787002563477,3.91345882415771,0.0,2.800288438797,3.32179927825928,1.78141415119171,1.13807117938995,20.268913269043,0.340085357427597,0.0,919.039978027344,0.0,-0.178155511617661
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%29,0.219020053744316,17.3294811248779,1.14936113357544,0.648104131221771,0.0858691334724426,1.88137233257294,-0.0481136068701744,0.47747141122818,0.315344512462616,53.7000007629395,8.9062271118164,0.675110638141632,0.00713324500247836,1.0,0.0,5.70203447341919,6.0,3.53875231742859,4.62896919250488,1.0,3.7165515422821,1.546875,3.01035833358765,0.894173979759216,15.4399518966675,0.229221642017365,0.0,974.039978027344,0.0,-0.166599407792091
InChI%3D1S%2FC9H8Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-2%2C5-6H%2C3-4H2,0.184332758188248,27.6350154876709,2.3341372013092,0.615596115589142,0.0984530672430992,3.6075336933136,-0.0228299684822559,3.56898164749146,0.278502225875854,62.6800003051758,6.87156677246094,0.860360383987427,-0.199142158031464,0.0,0.0,6.59340715408325,2.0,4.34911251068115,7.77732419967651,1.0,4.03246784210205,2.48828125,3.24216198921204,2.35380864143372,47.1749382019043,0.43500217795372,0.0,385.070007324219,2.0,-0.228622242808342
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%29,0.107108667492867,29.0190601348877,0.806065320968628,0.464041620492935,-0.133136212825775,0.953585743904114,0.298081129789352,0.520062506198883,0.111772589385509,132.679992675781,5.87101554870605,,-0.279452115297318,0.338061690330505,0.0,5.70082187652588,4.0,6.40582704544067,4.18003606796265,0.0,2.70586347579956,4.25,1.82236266136169,2.60760712623596,34.8117256164551,0.809455096721649,1.0,245.110000610352,2.0,-0.431308269500732
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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%2C3H2,0.845332324504852,32.7104225158691,9.48432064056396,2.74808025360107,-0.103815689682961,16.9049129486084,-0.12751305103302,2.75688409805298,2.54049110412598,0.0,7.7707200050354,0.617395460605621,0.0828616917133331,0.0,0.0,8.04552745819092,2.0,2.86127543449402,8.9014196395874,0.0,9.41585636138916,0.855424344539642,7.61427307128906,2.68646693229675,64.2765197753906,0.254131346940994,0.0,535.059997558594,0.0,-0.00357348960824311
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InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.0277777779847383,8.66418361663818,0.172132596373558,0.16666667163372,-0.00534715643152595,0.135756701231003,-0.00383768999017775,0.149071201682091,0.0248451996594667,40.4599990844727,5.65685415267944,0.637303650379181,-0.0499259009957314,0.0,0.0,2.2685809135437,0.0,2.51999998092651,1.51639783382416,0.0,0.849709272384644,1.79999995231628,0.452632397413254,0.577350258827209,9.54893779754639,0.110546119511127,2.0,140.020004272461,0.0,-0.0325078591704369
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%2C9-10H2,0.0909108966588974,24.6889133453369,1.39484524726868,0.549626410007477,0.00305889965966344,1.99653136730194,0.148666232824326,0.58117014169693,0.164997741580009,40.6199989318848,18.7522296905518,0.766044318675995,-0.178984403610229,0.0,0.0,6.54972457885742,0.0,5.32525968551636,5.03989744186401,2.0,3.89605355262756,2.20320010185242,2.86801719665527,1.26256453990936,22.268913269043,0.355355232954025,0.0,845.039978027344,2.0,-0.201447501778603
InChI%3D1S%2FC34H59NO15%2Fc1-5-6-9-20%283%2932%2850-31%2844%2917-23%2834%2847%2948%2915-29%2841%2942%2927%2849-30%2843%2916-22%2833%2845%2946%2914-28%2839%2940%2913-19%282%2912-24%2836%2910-7-8-11-25%2837%2918-26%2838%2921%284%2935%2Fh19-27%2C32%2C36-38H%2C5-18%2C35H2%2C1-4H3%2C%28H%2C39%2C40%29%28H%2C41%2C42%29%28H%2C45%2C46%29%28H%2C47%2C48%29,0.0,54.8117485046387,2.86808753013611,0.0,0.217532187700272,3.33178734779358,0.176066890358925,1.8962630033493,0.0,288.510009765625,35.7020988464355,0.97083479166031,-1.26083564758301,0.0,8.43891620635986,17.3447036743164,20.0,27.5625,13.6074419021606,0.0,8.61160182952881,24.1229667663574,5.67879629135132,4.36735963821411,61.9770240783691,1.58742237091064,7.0,9214.16015625,6.0,-0.684777438640594
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%29,0.0248451996594667,14.6889133453369,0.303659737110138,0.0589255653321743,-0.0339791215956211,0.273624956607819,0.119460359215736,0.234364375472069,0.0124225998297334,74.5800018310547,4.49915361404419,0.549196600914001,-0.20066311955452,0.0,1.10520946979523,3.63535928726196,0.0,5.671875,2.33583331108093,0.0,1.26175963878632,4.15224933624268,0.699512898921967,0.810617208480835,15.6289024353027,0.332107037305832,1.0,328.049987792969,1.0,-0.150284215807915
InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,0.0,13.169939994812,0.251847326755524,0.0,-0.0597582273185253,0.199702873826027,0.0223692487925291,0.170555755496025,0.0,88.620002746582,2.40685200691223,0.784647762775421,-0.0409503616392612,0.0,0.365148365497589,4.39714527130127,2.0,5.76000022888184,3.32417607307434,0.0,2.02714014053345,5.53086423873901,1.18738877773285,0.569035589694977,18.036678314209,0.267620921134949,1.0,394.040008544922,1.0,-0.100243918597698
InChI%3D1S%2FC4H8N2O%2Fc7-5-6-3-1-2-4-6%2Fh1-4H2,0.0500000007450581,8.24582481384277,0.182246178388596,0.102062076330185,0.032451119273901,0.207735031843185,-0.0246056914329529,0.100000001490116,0.020412415266037,32.6699981689453,0.0,0.644001483917236,-0.00552362622693181,1.0,0.0,2.51502966880798,2.0,2.34375,1.74241960048676,1.0,1.19792556762695,1.1851851940155,0.782087981700897,0.20412415266037,8.49444484710693,0.0585289783775806,0.0,183.029998779297,1.0,-0.0315862894058228
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%2C1-6H3,0.41952982544899,40.6492881774902,5.51024580001831,2.04843640327454,0.0353431180119514,9.03449058532715,-0.0454044379293919,2.44982624053955,1.01448142528534,120.889999389648,13.6559495925903,0.755970478057861,-0.0120392255485058,0.0,11.6616764068604,11.5360136032104,7.0,9.14149856567383,10.5061006546021,0.0,7.8575611114502,4.08163261413574,6.18275213241577,3.92104625701904,39.9702224731445,1.25618600845337,1.0,3844.09008789062,3.0,-0.612041234970093
InChI%3D1S%2FC4H3FN2O2%2Fc5-2-1-6-4%289%297-3%282%298%2Fh1H%2C%28H2%2C6%2C7%2C8%2C9%29,0.0144337564706802,10.9107103347778,0.194138810038567,0.20412415266037,0.0815199613571167,0.152373015880585,-0.0327853038907051,0.149275839328766,0.0183653924614191,66.2399978637695,1.88988161087036,0.56568706035614,-0.0322672575712204,0.0,0.0,2.10389018058777,0.0,2.72222232818604,1.34154677391052,0.0,0.712881088256836,1.70414197444916,0.349135011434555,0.760079681873322,12.7709579467773,0.370135307312012,2.0,72.0500030517578,0.0,-0.230811432003975
InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,4.83597040176392,0.0,0.0,-0.00635908078402281,0.0,0.0,0.335410207509995,0.0,62.6500015258789,0.0,0.857484340667725,0.0,0.0,1.0,1.42082035541534,0.0,1.33333337306976,1.25623059272766,0.0,0.0,,0.0,0.577350258827209,10.4877414703369,0.0396737493574619,0.0,52.0200004577637,0.0,-0.0134777948260307
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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%29,0.160207107663155,17.8309268951416,1.39522325992584,0.667927622795105,0.0525456219911575,1.92890560626984,-0.041881013661623,0.632979512214661,0.256880134344101,,10.8201303482056,0.846901714801788,0.0148289557546377,0.0,2.14426136016846,5.45923089981079,1.0,3.78559994697571,4.51051473617554,0.0,3.4849259853363,1.6457142829895,2.60773539543152,1.07690334320068,16.079963684082,0.128570348024368,0.0,814.030029296875,0.0,-0.0837952494621277
InChI%3D1S%2FC4H7NO2%2Fc1-2-4%287%295-3-6%2Fh2%2C6H%2C1%2C3H2%2C%28H%2C5%2C7%29,0.0,6.99655437469482,0.0816496610641479,0.0,0.124365128576756,0.0471249334514141,-0.0796011835336685,0.0577350258827209,0.0,52.8199996948242,1.41421353816986,0.757160186767578,0.0245409421622753,0.0,0.5,1.77659249305725,0.0,4.16666650772095,0.861858248710632,0.0,0.415282636880875,3.83999991416931,0.136997327208519,0.288675129413605,8.90892601013184,0.252474099397659,2.0,127.029998779297,0.0,-0.194807887077332
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%29,0.111281804740429,22.1354160308838,0.661933183670044,0.499262422323227,-0.0423004776239395,0.826438367366791,0.155019819736481,0.35037836432457,0.119003258645535,138.139999389648,5.69378614425659,,-0.122808493673801,0.338061690330505,0.0,4.75172996520996,4.0,4.88842964172363,3.43533277511597,0.0,2.42537569999695,2.57142853736877,1.62788236141205,1.03745746612549,24.89111328125,0.369802713394165,0.0,274.079986572266,2.0,-0.196324601769447
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%29,0.0445750132203102,19.6610164642334,1.46950852870941,0.25716707110405,0.26962611079216,2.1247763633728,-0.326041221618652,0.551823198795319,0.0474097840487957,82.25,7.5181999206543,0.65050858259201,0.146636709570885,0.0,1.17348229885101,5.26710891723633,1.0,5.32544374465942,3.77830338478088,,2.96345019340515,2.29072308540344,1.9982715845108,1.29103946685791,20.0433826446533,0.415953427553177,,628.049987792969,,-0.294875830411911
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InChI%3D1S%2FC2H6N2O%2Fc1-4%282%293-5%2Fh1-2H3,0.0,5.24582433700562,0.0816496610641479,0.0,0.0393256060779095,0.0,-0.0309791192412376,0.200000002980232,0.0,32.6699981689453,0.0,0.953506112098694,0.0,1.0,0.0,1.27700138092041,0.0,2.25,0.928863227367401,1.0,0.163299322128296,4.0,0.0,0.40824830532074,6.49444532394409,0.0653609186410904,0.0,80.0299987792969,1.0,-0.041026946157217
InChI%3D1S%2FC12H10FN%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C14H2,0.0555555559694767,15.7479705810547,0.568750560283661,0.262891709804535,-0.0131976027041674,0.630112171173096,-0.00098565744701773,0.325885802507401,0.0543142966926098,26.0200004577637,14.0599384307861,0.833300173282623,0.000252282421570271,0.0,0.0,4.37039184570312,0.0,4.67999982833862,3.12890148162842,0.0,2.08823871612549,2.75,1.31790840625763,0.910683631896973,15.8620319366455,0.0788629651069641,0.0,443.019989013672,0.0,-0.0251874234527349
InChI%3D1S%2FC3H7N3O3%2Fc4-3%288%296%285-9%291-2-7%2Fh7H%2C1-2H2%2C%28H2%2C4%2C8%29,0.0,10.0761938095093,0.203561648726463,0.0,0.0570121109485626,0.151606187224388,-0.0194794684648514,0.120710678398609,0.0,96.9800033569336,0.81649661064148,0.612038195133209,-0.117917880415916,1.0,0.0,2.21224331855774,0.0,4.83950614929199,1.25200533866882,1.0,0.654852211475372,3.55555558204651,0.280117720365524,0.5,12.4033708572388,0.255220711231232,2.0,153.059997558594,1.0,-0.131692856550217
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%2C1H3,0.354475796222687,67.7966156005859,4.69099283218384,1.0843780040741,-0.144418656826019,7.32278966903687,0.248974069952965,1.99965810775757,0.58070033788681,59.0800018310547,50.0928421020508,0.575157761573792,-0.00975794065743685,0.0,2.35258316993713,20.2708759307861,7.0,19.921875,15.5329427719116,2.0,11.5764141082764,10.3105802536011,9.00854682922363,3.38625907897949,86.6688690185547,0.884966492652893,0.0,7957.10009765625,2.0,-0.446674942970276
InChI%3D1S%2FC7H8ClN%2Fc1-5-4-6%288%292-3-7%285%299%2Fh2-4H%2C9H2%2C1H3,0.0240562614053488,11.1179227828979,0.621993899345398,0.20412415266037,0.000542697729542851,0.6297926902771,0.00158269691746682,0.416653126478195,0.0652223899960518,26.0200004577637,5.85380077362061,0.60796070098877,-0.0211084634065628,0.0,1.65096366405487,3.09365582466125,0.0,2.72222232818604,2.43734574317932,0.0,1.46694386005402,1.70414197444916,0.865769684314728,0.760079681873322,17.0727424621582,0.0411603711545467,0.0,217.020004272461,0.0,-0.0146500105038285
InChI%3D1S%2FC2H3Cl3O2%2Fc3-2%284%2C5%291%286%297%2Fh1%2C6-7H,0.0,12.5193958282471,1.19230616092682,0.0,-0.170003339648247,0.376418590545654,0.119563356041908,1.90012776851654,0.0,40.4599990844727,0.0,0.691291034221649,0.0,0.0,0.0,2.5059130191803,0.0,1.85185182094574,3.28422093391418,0.0,0.878310084342957,2.66666674613953,0.0,1.65470051765442,31.687198638916,0.341715097427368,2.0,39.0499992370605,0.0,-0.120417557656765
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%2C1-2H3,0.020833333954215,37.5442314147949,1.72501111030579,0.198741674423218,0.544003784656525,1.88407516479492,-0.2851822078228,0.804750144481659,0.0812850072979927,54.5699996948242,8.04132747650146,0.777140259742737,-0.0866011530160904,0.0,1.71603500843048,6.66548347473145,0.0,7.13580226898193,5.01549291610718,0.0,3.59411907196045,4.23140478134155,2.09565162658691,1.93663287162781,58.5993041992188,0.666208922863007,0.0,442.089996337891,1.0,-0.596909403800964
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%29,0.172115340828896,19.3642997741699,0.96927696466446,0.359116762876511,0.0515047647058964,1.34551644325256,-0.00813751015812159,0.471288859844208,0.193159401416779,105.199996948242,9.28654956817627,0.613473117351532,0.00181239494122565,0.0,0.0,5.53479862213135,1.0,4.67999982833862,4.40403032302856,0.0,3.40361046791077,2.53439998626709,2.51868653297424,0.826132595539093,21.5677051544189,0.133217498660088,0.0,659.049987792969,0.0,-0.104584738612175
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%2C1-6H3,0.277948379516602,55.1443977355957,4.12657165527344,1.11555051803589,0.0111943371593952,6.64595460891724,0.250449061393738,1.58789002895355,0.577194035053253,0.0,35.1200637817383,0.817197859287262,-0.383525460958481,0.333333343267441,13.6887922286987,15.1527910232544,7.0,14.6319446563721,12.0831289291382,1.0,10.2356986999512,6.43681001663208,8.27141380310059,2.90588569641113,51.6901969909668,1.4899822473526,0.0,6389.10986328125,2.0,-0.841692209243774
InChI%3D1S%2FC6H13NO%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H2%2C7%2C8%29,0.0,7.49827718734741,0.0559016987681389,0.0,0.000452595413662493,0.0395284704864025,-0.00252193049527705,0.079056940972805,0.0,44.0800018310547,1.80720400810242,0.83133739233017,-0.000145136742503382,0.0,0.200000002980232,3.03426694869995,4.0,5.14285707473755,1.90380072593689,0.0,1.01713347434998,7.19999980926514,0.542445302009583,0.40824830532074,9.13445663452148,0.0949502065777779,1.0,344.019989013672,0.0,-0.0452564880251884
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%29,0.0902296081185341,24.6336917877197,0.790458083152771,0.464041620492935,-0.0529475137591362,1.01033639907837,0.153337508440018,0.508303105831146,0.106034249067307,145.570007324219,3.71151256561279,0.971990525722504,-0.142097905278206,0.504717230796814,1.34123075008392,5.20046615600586,0.0,5.76000022888184,3.89977025985718,0.0,2.48601484298706,3.48444437980652,1.76368987560272,1.44570577144623,27.6655807495117,0.401251345872879,1.0,353.089996337891,2.0,-0.198841705918312
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%29,0.349779695272446,31.3289241790771,5.50656652450562,0.976046919822693,0.0461323522031307,9.32795143127441,0.0033370282035321,3.14041566848755,0.762946903705597,,18.9452610015869,0.819828033447266,-0.01325399056077,0.0,6.84682464599609,10.7917537689209,7.0,6.76801347732544,10.9718980789185,0.0,8.36875534057617,3.33615493774414,7.11162328720093,4.10454368591309,29.268913269043,0.292664676904678,2.0,3654.0400390625,0.0,-0.180202081799507
InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,0.0,7.74410200119019,0.207906872034073,0.0,0.099287636578083,0.0477985441684723,-0.0974544435739517,0.150000005960464,0.0,76.75,0.0,0.680088698863983,0.0330864191055298,1.0,0.5,1.52700138092041,0.0,3.06122446060181,0.928863227367401,1.0,0.428999245166779,2.66666674613953,0.0386698320508003,0.569035589694977,9.62890243530273,0.161995515227318,1.0,79.0500030517578,1.0,-0.115917377173901
InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,0.0320750139653683,9.52617359161377,0.19500832259655,0.0721687823534012,-0.00318166660144925,0.219913199543953,0.000596473691985011,0.117851130664349,0.0226804614067078,38.0499992370605,3.96540641784668,0.781338095664978,0.000170527986483648,0.0,0.0,2.90646553039551,0.0,3.92000007629395,1.86649942398071,0.0,1.14901089668274,2.38016533851624,0.713712811470032,0.20412415266037,9.7199764251709,0.0308699980378151,0.0,289.019989013672,0.0,-0.0130338985472918
InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,0.0532932952046394,12.9962759017944,0.441986858844757,0.282117545604706,0.0529459789395332,0.569400668144226,-0.0294161457568407,0.219913199543953,0.0708615332841873,26.2999992370605,8.44211196899414,0.860635697841644,-0.00431009288877249,0.0,0.0,3.64682960510254,2.0,3.1640625,2.58179330825806,0.0,1.79486393928528,1.60000002384186,1.22033607959747,0.622008442878723,12.5489377975464,0.244870468974113,0.0,290.019989013672,1.0,-0.141916289925575
InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.0,3.66418385505676,0.0,0.0,0.0,0.0,0.0,0.0,0.0,12.5299997329712,0.0,0.484106153249741,0.0,0.0,0.0,1.07735025882721,0.0,0.222222223877907,0.61237245798111,0.0,0.0,0.0,0.0,0.0,3.77446913719177,0.181732878088951,0.0,43.0099983215332,0.0,-0.0908664390444756
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%29,0.151780605316162,18.8309268951416,1.81319415569305,0.722711324691772,0.00576782831922174,2.75430274009705,-0.0591857060790062,0.753454327583313,0.310428500175476,,8.77423095703125,0.672187089920044,0.0498686246573925,0.0,5.373779296875,5.88675117492676,2.0,4.03292179107666,4.91851806640625,0.0,3.9448356628418,1.67521369457245,3.04431939125061,1.21379792690277,17.079963684082,0.133231282234192,0.0,985.030029296875,0.0,-0.0559592358767986
InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,0.0573895946145058,14.937858581543,0.460541039705276,0.301472395658493,0.0233525708317757,0.51336658000946,-0.028472488746047,0.240902841091156,0.0598532035946846,71.5999984741211,6.89817905426025,0.750783562660217,-0.0242329686880112,0.447213590145111,0.0,3.29040050506592,0.0,3.3950617313385,2.30379605293274,0.0,1.56345641613007,1.70132327079773,0.991229474544525,0.833333313465118,14.6289024353027,0.161649778485298,0.0,268.049987792969,2.0,-0.0760016813874245
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%29,0.0809129029512405,21.7924003601074,0.511464953422546,0.523541152477264,-0.0456277653574944,0.549318671226501,0.116700418293476,0.340259999036789,0.0591005310416222,124.220001220703,5.89347696304321,0.520375847816467,0.053083460777998,1.33748066425323,0.0,4.42289352416992,0.0,5.76000022888184,3.04593586921692,1.0,1.85359787940979,3.48444437980652,1.13159239292145,1.39516818523407,22.3122978210449,0.577361583709717,1.0,304.089996337891,3.0,-0.307927548885345
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.0277777779847383,8.33237075805664,0.288675129413605,0.16666667163372,-0.0167579539120197,0.222222223877907,0.007046930026263,0.16666667163372,0.0320750139653683,52.0400009155273,4.29827976226807,0.48931673169136,-0.000226993244723417,0.0,0.0,2.40470051765442,0.0,2.51999998092651,1.62891709804535,0.0,0.996011316776276,1.48760330677032,0.51089733839035,0.471404522657394,8.7199764251709,0.0339698940515518,0.0,200.020004272461,0.0,-0.007046930026263
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,0.685173511505127,32.6621627807617,9.21094512939453,2.36799788475037,-0.0841009095311165,16.0753898620605,-0.153267174959183,2.70293641090393,2.18948459625244,0.0,4.47979211807251,0.558619022369385,0.0142642995342612,0.0,0.0,7.55035066604614,2.0,2.93877553939819,8.28638744354248,0.0,8.60579872131348,0.900890529155731,6.59653854370117,2.61046195030212,70.9892730712891,0.302197933197021,0.0,304.070007324219,0.0,-0.00938520021736622
InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0277777779847383,8.66418361663818,0.157134845852852,0.16666667163372,-0.0126350112259388,0.123928338289261,-0.0102426623925567,0.136082768440247,0.0226804614067078,34.1399993896484,5.65685415267944,0.34544774889946,-0.112593859434128,0.0,0.0,2.2296154499054,0.0,2.51999998092651,1.47140455245972,0.0,0.823732376098633,1.79999995231628,0.439643979072571,0.577350258827209,9.54893779754639,0.250457733869553,0.0,88.0199966430664,2.0,-0.0724458023905754
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%29,0.0544982254505157,22.0997619628906,0.611194312572479,0.339345902204514,-0.0121598290279508,0.706646740436554,0.0113497218117118,0.345009863376617,0.0521887913346291,116.180000305176,10.751633644104,,-0.0880708992481232,0.0,0.0,4.8538122177124,6.0,6.43787002563477,3.31703281402588,0.0,2.12089276313782,3.75,1.34816884994507,1.34020686149597,22.592321395874,0.514703989028931,1.0,423.070007324219,2.0,-0.246210396289825
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%2C1-4H3,0.0555555559694767,22.3292026519775,1.44834876060486,0.19245009124279,0.00506332656368613,1.33704519271851,0.0119398981332779,0.813982486724854,0.0526229776442051,23.5499992370605,15.6241292953491,0.84688013792038,-0.0134408306330442,0.0,3.77033662796021,6.58292675018311,0.0,7.31985712051392,5.21172666549683,2.0,3.29178237915039,4.25,1.98856115341187,1.52578341960907,21.4944458007812,0.287030309438705,0.0,1301.03002929688,1.0,-0.150323867797852
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,6.90347480773926,0.0,0.0,-0.0497880317270756,0.0,0.0248940158635378,0.0,0.0,0.0,0.0,0.602510631084442,0.0,0.0,0.0,2.10356736183167,0.0,3.0,1.13389337062836,0.0,0.642857134342194,4.0,0.0,0.0,19.4255065917969,0.0995760634541512,0.0,37.0200004577637,0.0,-0.0248940158635378
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%29,0.0,14.4911079406738,0.323773354291916,0.0,-0.24138905107975,0.44395050406456,0.63241720199585,0.351763039827347,0.0,115.139999389648,4.32674884796143,0.74160635471344,-0.122904643416405,0.0,0.0,3.29253625869751,0.0,6.45333337783813,2.32637763023376,1.0,1.07660162448883,8.33333301544189,0.741566359996796,1.42886900901794,18.0068016052246,0.722767889499664,3.0,285.070007324219,3.0,-0.352232396602631
InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,13.0451154708862,0.220595866441727,0.0,0.0677378922700882,0.213745668530464,-0.172220125794411,0.133956387639046,0.0,102.690002441406,0.5,0.791361570358276,0.143867969512939,2.14913988113403,0.333333343267441,2.73198962211609,0.0,5.625,1.48786413669586,1.0,0.77624100446701,3.78698229789734,0.390444695949554,0.705118358135223,15.1233472824097,0.177179396152496,0.0,179.080001831055,3.0,-0.0908701494336128
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%2C1-2H3,0.0920138880610466,23.0,1.8180285692215,0.520005404949188,-8.28950287541375e-05,2.85303997993469,-3.76299794879742e-06,0.684508442878723,0.168719559907913,0.0,25.0513782501221,0.866748809814453,-0.00137532560620457,0.0,6.1032543182373,7.06538391113281,0.0,5.32525968551636,5.50484275817871,0.0,4.44310855865479,2.11764717102051,3.40493202209473,1.20700895786285,20.0,0.0029164245352149,0.0,1141.0,0.0,-0.00094164244364947
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%29,0.152777776122093,21.1112442016602,0.907746195793152,0.260491460561752,0.0397389568388462,1.20815372467041,-0.0335560068488121,0.463183611631393,0.131878897547722,,9.28654956817627,0.904299914836884,0.0131756281480193,0.16666667163372,0.0,5.37411880493164,1.0,4.88842964172363,4.21595048904419,0.0,3.11246466636658,2.76543211936951,2.25085806846619,1.12200844287872,23.7566547393799,0.160057216882706,0.0,415.059997558594,2.0,-0.0828894302248955
InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.0240562614053488,12.439302444458,0.607304692268372,0.175366476178169,-0.00794222764670849,0.487679213285446,-0.027372021228075,0.33947429060936,0.0487034358084202,60.1599998474121,5.85380077362061,0.546959459781647,-0.0208770800381899,0.0,1.5,3.11546421051025,0.0,3.59999990463257,2.29800081253052,0.0,1.47363948822021,2.21453285217285,0.74143785238266,0.971404492855072,13.2689142227173,0.0742227435112,0.0,251.039993286133,2.0,-0.00237060966901481
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%29,0.143923744559288,33.1943588256836,1.90072429180145,0.610585689544678,-0.235563352704048,2.96248936653137,0.53844028711319,1.08959853649139,0.203078404068947,,7.12982368469238,0.900347709655762,-0.272719651460648,0.0,4.53883028030396,7.39734792709351,2.0,6.62993574142456,6.01187753677368,3.0,4.07824754714966,3.85484838485718,3.02610349655151,2.76260161399841,31.3055934906006,0.556128084659576,1.0,1261.07995605469,3.0,-0.26501190662384
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%2C1-6H2,0.0,63.6533355712891,4.32536792755127,0.0,0.415919959545135,2.17406964302063,-0.225339785218239,1.88350570201874,0.0,54.5699996948242,5.5027928352356,0.750188767910004,-0.120746485888958,0.0,0.0,11.9793787002563,3.0,10.6875,9.83447360992432,0.0,8.80783653259277,9.5625,2.1695032119751,1.79280209541321,288.296844482422,0.775110244750977,0.0,776.109985351562,1.0,-0.584031879901886
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%29,0.0320750139653683,19.3249225616455,0.596261382102966,0.0589255653321743,0.238688826560974,0.661472856998444,-0.103510238230228,0.331849694252014,0.0185185186564922,106.620002746582,9.42196369171143,0.777906477451324,0.146987944841385,0.0,0.0,4.94866752624512,0.0,8.16326522827148,3.33992052078247,0.0,2.11344957351685,6.47933864593506,1.32482039928436,1.14982986450195,20.8178520202637,0.51091593503952,2.0,689.059997558594,0.0,-0.420172512531281
InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,0.0,4.52617311477661,0.0,0.0,-0.00259791756980121,0.0,0.00047824697685428,0.0,0.0,38.0499992370605,0.0,0.734574615955353,6.77801217534579e-05,0.0,0.0,1.45872509479523,0.0,4.0,0.696923434734344,0.0,0.262188702821732,4.0,0.0833333358168602,0.0,5.71997594833374,0.0308170355856419,0.0,124.019996643066,0.0,-0.0133566269651055
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.0555555559694767,18.7821063995361,0.554505228996277,0.284517794847488,-0.013026176020503,0.540796756744385,-0.0063239554874599,0.421290040016174,0.0702150091528893,35.25,12.3619976043701,0.855598151683807,-0.0619644075632095,0.0,0.0,4.9066047668457,0.0,5.36507940292358,3.56145358085632,0.0,2.18141603469849,3.5,1.30057799816132,0.98559856414795,23.8472099304199,0.158145248889923,0.0,466.029998779297,0.0,-0.0615888610482216
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%29,0.0481125228106976,31.2985782623291,1.24337410926819,0.276854544878006,0.0776693597435951,1.37565720081329,0.0330509319901466,0.727733850479126,0.0817336365580559,80.6699981689453,14.4383792877197,0.83555680513382,-0.3865966796875,0.0,0.0,6.53469562530518,0.0,8.13148307800293,4.89344024658203,0.0,3.17750811576843,5.25,2.01516962051392,3.05568814277649,40.4512176513672,0.671149611473083,1.0,472.100006103516,3.0,-0.316678464412689
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,6.90347480773926,0.0,0.0,-0.00867658294737339,0.0,0.0043382914736867,0.0,0.0,0.0,0.0,0.566563844680786,0.0,0.0,0.0,1.38389337062836,0.0,3.0,0.566946685314178,0.0,0.321428567171097,4.0,0.0,0.0,19.4255065917969,0.0173531658947468,0.0,3.01999998092651,0.0,-0.0043382914736867
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,19.9695358276367,2.5574369430542,0.0,0.0673163533210754,3.27932834625244,-0.313291847705841,0.70710676908493,0.0,40.4599990844727,0.0,0.924266219139099,0.181322500109673,0.0,0.0,4.82412958145142,0.0,3.92000007629395,3.20495796203613,0.0,3.6167619228363,2.0,1.89259576797485,0.70710676908493,97.0651168823242,0.238225370645523,2.0,252.039993286133,0.0,-0.0544596798717976
InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0,7.43902397155762,0.16666667163372,0.0,0.0365481041371822,0.0745356008410454,-0.0186936315149069,0.40824830532074,0.0,38.6599998474121,1.0,0.807543456554413,-0.00326011050492525,0.0,2.0,2.21677231788635,0.0,4.16666650772095,1.76414859294891,0.0,0.460573554039001,6.0,0.179500222206116,0.40824830532074,8.90892601013184,0.0988028720021248,0.0,183.029998779297,1.0,-0.0633709132671356
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.0,5.95173740386963,0.283473342657089,0.0,0.00625614169985056,0.0,-0.00325831468217075,0.25,0.0,0.0,1.0,0.696769833564758,0.0,0.0,2.0,2.00889039039612,0.0,2.25,1.35799860954285,0.0,0.684365212917328,4.0,0.0,0.40824830532074,12.7127532958984,0.0495115518569946,0.0,101.01000213623,0.0,-0.0277536027133465
InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,8.98476791381836,0.0,0.0,-0.0576647855341434,0.0,0.0280589982867241,0.0,0.0,20.2299995422363,0.0,0.45955365896225,0.0,0.0,0.0,2.20495796203613,0.0,3.0,1.20558726787567,0.0,0.439155042171478,4.0,0.0,0.0,48.0325584411621,0.126469030976295,1.0,52.0200004577637,0.0,-0.0336287319660187
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%29,0.54183828830719,33.0387916564941,8.7282886505127,2.0444324016571,0.114036560058594,14.6585521697998,-0.171507894992828,2.56434440612793,1.89923989772797,74.5999984741211,0.0,0.737203598022461,-0.719654262065887,0.0,0.0,6.99517583847046,1.0,4.01388883590698,7.53335857391357,0.0,7.72673320770264,1.36979782581329,5.53736019134521,3.01980042457581,68.374397277832,0.657990097999573,2.0,234.100006103516,2.0,-0.121664300560951
InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.0641500279307365,15.6923589706421,0.27578341960907,0.144337564706802,-0.0190107207745314,0.304558366537094,-0.00110895384568721,0.16666667163372,0.0320750139653683,24.0599994659424,7.16293048858643,0.343169569969177,0.00349704502150416,0.0,0.0,4.57136726379395,0.0,5.77777767181396,2.98205089569092,0.0,1.89875328540802,3.59183669090271,1.18730998039246,0.40824830532074,14.7199764251709,0.0307658463716507,0.0,547.02001953125,0.0,2.0498780941125e-05
InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,0.110759600996971,16.8303699493408,0.733114063739777,0.648104131221771,-0.00991464219987392,1.04772436618805,0.00154885556548834,0.358413755893707,0.144879311323166,39.1599998474121,14.3335838317871,0.828230440616608,-0.0235678181052208,0.0,0.0,4.51230764389038,0.0,3.53875231742859,3.35381817817688,0.0,2.40076661109924,1.546875,1.74369370937347,0.894173979759216,15.1344566345215,0.132152855396271,0.0,443.019989013672,0.0,-0.0544534772634506
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%29,0.0,20.5707473754883,0.906187057495117,0.0,-0.118912316858768,0.80254328250885,-0.0366232059895992,0.508329510688782,0.0,163.25,3.96671056747437,0.917738795280457,-0.0994823426008224,1.41421353816986,1.13216090202332,4.82691526412964,4.0,8.99173545837402,3.39213800430298,1.0,2.09698867797852,5.68047332763672,0.978321194648743,1.25867366790771,24.5012474060059,0.748675048351288,5.0,718.099975585938,2.0,-0.212614670395851
InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,0.015625,23.4228706359863,2.32791471481323,0.211374327540398,-0.122935317456722,3.11297369003296,-0.00238782679662108,0.759714424610138,0.0949643030762672,9.22999954223633,0.0,0.70567911863327,0.0232048593461514,0.0,1.78549027442932,4.947105884552,0.0,4.02216053009033,3.99298191070557,0.0,3.61572241783142,1.77514791488647,2.03931617736816,1.09833323955536,52.3382377624512,0.315867394208908,0.0,100.059997558594,0.0,-0.0824853256344795
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.015625,23.7104244232178,2.77899146080017,0.222222223877907,-0.0946522802114487,3.65978360176086,-0.0473261401057243,0.85042005777359,0.106302507221699,0.0,0.0,0.374626159667969,3.46944695195361e-18,0.0,0.0,4.90168046951294,0.0,3.3950617313385,4.15168046951294,0.0,4.0044116973877,1.5625,2.00220584869385,1.15470051765442,58.2765197753906,0.189304560422897,0.0,12.0600004196167,0.0,-3.46944695195361e-18
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%29,0.0463488511741161,26.740701675415,1.00370490550995,0.238366767764091,-0.0167241096496582,1.31477117538452,-0.104807734489441,0.479508548974991,0.0610123760998249,98.0899963378906,13.511736869812,0.781906187534332,0.123658530414104,0.0,2.96895217895508,8.12747287750244,5.0,10.0957336425781,5.68011045455933,0.0,3.81906700134277,5.78566741943359,2.58819675445557,1.16873979568481,26.7633590698242,0.378305703401566,1.0,1994.06994628906,1.0,-0.132344529032707
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