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

SMILES,VPC-6,Kier2,VP-4,Kier3,ATSc4,VP-5,SC-3,VP-6,ATSm5,khs.dO,SP-2,VP-7,VC-3,SCH-7,khs.sssN,MDEC-23,MDEN-23,TopoPSA,VP-1,VCH-6,fragC,MDEC-14,VP-2,VPC-4,ATSc1,VCH-7,ATSm1,ATSc2,VP-3,VPC-5
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.0,2.25,0.0,4.0,-0.000162440846906975,0.0,0.40824830532074,0.0,0.0,0.0,1.80209517478943,0.0,0.231455028057098,0.0,0.0,1.0,0.0,0.0,1.61742353439331,0.0,61.0099983215332,0.0,1.13646697998047,0.163663417100906,0.025400809943676,0.0,12.7127532958984,-0.0081307040527463,0.375792592763901,0.0
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,0.0,3.20000004768372,0.642857134342194,3.0,-0.00328892027027905,0.0,0.288675129413605,0.0,19.6369514465332,0.0,1.92166829109192,0.0,0.566946685314178,0.0,0.0,2.0,0.0,0.0,4.14090394973755,0.0,70.0299987792969,0.0,3.15693640708923,1.75631833076477,0.116667233407497,0.0,100.228935241699,-0.0204532295465469,3.37808275222778,1.26254642009735
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%29,1.67777323722839,4.03292179107666,1.88050019741058,1.76454293727875,0.0310797151178122,1.29223620891571,1.29174244403839,0.734294235706329,22.0494575500488,0.0,7.31932067871094,0.419887095689774,0.544305682182312,0.715386986732483,1.0,6.98857831954956,0.877205312252045,64.9000015258789,5.02280521392822,0.107306219637394,601.049987792969,0.0,3.87142848968506,1.09627652168274,0.300049245357513,0.158119574189186,17.7999401092529,-0.193178653717041,2.75342798233032,1.42181015014648
InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,0.60365754365921,5.671875,1.1742707490921,3.0,0.15249215066433,0.713634252548218,0.537457466125488,0.349420428276062,15.6604595184326,0.0,4.80440902709961,0.167217239737511,0.235702261328697,0.144337564706802,0.0,7.67819404602051,0.0,18.4599990844727,4.13282871246338,0.0240562614053488,573.02001953125,0.0,2.68213486671448,0.492496848106384,0.309429407119751,0.0366521999239922,14.5489377975464,-0.176810875535011,1.82799136638641,0.624802708625793
InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,0.0,2.22222232818604,0.0,3.0,-0.0644742920994759,0.0,0.666666686534882,0.0,0.0,1.0,2.48803377151489,0.0,0.327116638422012,0.0,1.0,0.0,0.0,20.3099994659424,1.88910484313965,0.0,91.0299987792969,0.0,1.4707156419754,0.551853060722351,0.237975254654884,0.0,14.8472108840942,-0.213312432169914,0.689666748046875,0.0
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.176676407456398,4.0,0.569565117359161,2.28571438789368,-0.0789599865674973,0.306654065847397,0.402368932962418,0.0853803232312202,8.74410152435303,0.0,3.78362226486206,0.0333333350718021,0.133333340287209,0.0589255653321743,0.0,3.94154000282288,0.0,71.5,2.71582722663879,0.0248451996594667,199.039993286133,0.0,1.6944066286087,0.246518462896347,0.18249736726284,0.0124225998297334,11.8544330596924,-0.0962546169757843,1.04202055931091,0.231603920459747
InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,0.765955209732056,5.36507940292358,1.50667929649353,3.5,0.00160848628729582,1.10662662982941,0.98559856414795,0.493450403213501,12.3323707580566,0.0,6.48749780654907,0.27498596906662,0.428152352571487,0.284517794847488,0.0,14.3116302490234,0.0,52.0400009155273,4.92719125747681,0.0555555559694767,690.02001953125,0.0,3.65994000434875,0.612238883972168,0.0341497547924519,0.0713587254285812,15.7199764251709,-0.0120241148397326,2.36768674850464,0.662076830863953
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,0.0185185186564922,2.34375,0.358319312334061,1.1851851940155,0.13036136329174,0.084078885614872,0.20412415266037,0.0185185186564922,2.66418385505676,1.0,2.55873084068298,0.0,0.0680413842201233,0.102062076330185,0.0,2.82842707633972,0.0,30.2099990844727,1.91954565048218,0.0226804614067078,79.0199966430664,0.0,1.13327074050903,0.106345199048519,0.315179973840714,0.00925925932824612,8.54893779754639,-0.123790875077248,0.659336924552917,0.100116394460201
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%29,0.634582579135895,8.44444465637207,1.53438186645508,5.05785131454468,0.194078221917152,0.928833067417145,1.00886201858521,0.391619235277176,24.8203105926514,2.0,8.13096714019775,0.197994872927666,0.348440557718277,0.223191991448402,0.0,11.6394462585449,0.0,,5.84641981124878,0.0489014610648155,776.059997558594,0.0,3.88898468017578,0.646697044372559,0.535376489162445,0.045953344553709,23.4033718109131,-0.235154151916504,2.55472803115845,0.694247782230377
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%29,1.29520225524902,9.03125,2.16621041297913,5.87755107879639,0.148728415369987,1.44670987129211,1.10649311542511,0.788060188293457,31.9696884155273,1.0,7.5752387046814,0.385311663150787,0.474745899438858,0.107038088142872,1.0,10.9631490707397,0.0,66.5599975585938,7.09253787994385,0.0277777779847383,1027.06005859375,0.0,4.93624353408813,0.910252571105957,0.423909604549408,0.0320644564926624,36.6944198608398,-0.160487040877342,3.12122869491577,1.15270662307739
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%2C1-4H3,1.42923772335052,15.7889270782471,3.17791032791138,10.053539276123,-0.035453774034977,2.07339024543762,1.15181839466095,1.06930863857269,43.9776573181152,2.0,10.5544385910034,0.457961708307266,0.635919213294983,0.096225045621395,0.0,19.6782150268555,0.0,52.5999984741211,10.9991140365601,0.0277777779847383,3600.0400390625,0.0,7.57551145553589,1.36898148059845,0.544975399971008,0.0277777779847383,31.0978755950928,-0.3643958568573,5.35370397567749,1.51242673397064
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,0.0,1.44000005722046,0.340206921100616,0.639999985694885,0.0,0.0,0.0,0.0,0.0,0.0,1.76776695251465,0.0,0.0,0.0,0.0,0.0,0.0,13.1400003433228,1.76595902442932,0.0,101.01000213623,0.0,1.03125095367432,0.0,0.147537589073181,0.0,5.77446889877319,-0.0772636160254478,0.594819009304047,0.0
InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,3.4527952671051,4.75,3.48949384689331,1.82082641124725,0.0,2.74007701873779,1.16105437278748,1.73870468139648,35.0,0.0,9.12849235534668,1.209477186203,0.602670907974243,0.675262272357941,0.0,31.8787746429443,0.0,0.0,6.97008466720581,0.111542902886868,916.0,0.0,5.45373868942261,1.51496601104736,0.0,0.208587795495987,20.0,0.0,4.37090396881104,2.47072172164917
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,2.22222232818604,0.312602013349533,1.33333337306976,0.00331744039431214,0.172132596373558,0.0,0.0,0.0,0.0,2.12132024765015,0.0,0.0,0.0,0.0,0.0,0.0,12.8900003433228,1.84973108768463,0.0286887660622597,91.0100021362305,0.0,1.02456390857697,0.0,0.0791397169232368,0.0,6.35998821258545,-0.0437007546424866,0.566487431526184,0.0
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.638621687889099,2.72222232818604,0.759900152683258,1.70414197444916,0.00116423820145428,0.524786233901978,0.760079681873322,0.148059085011482,4.33237028121948,0.0,3.87279200553894,0.0138888889923692,0.394337564706802,0.20412415266037,0.0,5.85380077362061,0.0,26.0200004577637,3.02670907974243,0.0240562614053488,328.010009765625,0.0,2.36004233360291,0.602670907974243,0.0171017944812775,0.0620014108717442,9.35998821258545,-0.00756432581692934,1.43473982810974,0.524786233901978
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%2C1H3,0.658185184001923,9.0740737915039,3.03185987472534,7.86419773101807,-0.296094715595245,2.16668128967285,1.215451836586,1.51986491680145,26.2208728790283,1.0,5.98407554626465,0.960879385471344,0.527374505996704,0.0,0.0,1.59054148197174,0.0,128.529998779297,7.30654335021973,0.0,849.080017089844,0.0,5.81087112426758,1.0506591796875,0.619730472564697,0.0,37.3637847900391,-0.526826977729797,4.6453914642334,1.03830122947693
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%2C1-4H3,16.5510921478271,6.50892877578735,8.29401969909668,2.5592212677002,0.102373585104942,6.28064918518066,3.60888528823853,4.83944416046143,77.7437896728516,3.0,14.1850090026855,3.42200231552124,2.52151727676392,2.28262734413147,0.0,21.3274383544922,0.0,60.439998626709,11.2817268371582,0.692025065422058,3032.05004882812,3.73503279685974,10.8755655288696,6.72138071060181,0.539937973022461,1.61046206951141,39.8106307983398,-0.214192807674408,9.59222602844238,11.7351980209351
InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,0.556940138339996,3.23966932296753,0.370601147413254,8.0,0.0974648296833038,0.361803412437439,1.96890842914581,0.0,5.33209180831909,0.0,4.49318218231201,0.0,1.29494667053223,0.0,0.0,1.0,0.0,29.4599990844727,3.23659682273865,0.0,504.019989013672,2.82842707633972,3.27239799499512,0.507548272609711,0.252092689275742,0.0,10.5489377975464,-0.0883537828922272,0.757548272609711,0.431605368852615
InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,0.0,3.0,0.0,4.0,0.0433878935873508,0.0,0.0,0.0,0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,1.44573426246643,0.0,24.0200004577637,0.0,0.629576742649078,0.0,0.201686650514603,0.0,12.4872226715088,-0.0500885471701622,0.188982233405113,0.0
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,0.0,1.85185182094574,0.0,2.66666674613953,0.0872979238629341,0.0,1.65470051765442,0.0,0.0,0.0,3.52072596549988,0.0,2.21354651451111,0.0,0.0,0.0,0.0,0.0,3.29882264137268,0.0,7.05000019073486,0.0,4.30751323699951,3.78763914108276,0.249357908964157,0.0,45.5637664794922,-0.0902454033493996,2.22692251205444,0.954395353794098
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%29,2.43075942993164,10.222222328186,3.43097805976868,6.68244552612305,-0.0740996673703194,2.27854037284851,1.58041763305664,1.42005097866058,48.7376441955566,0.0,10.1321659088135,0.865180850028992,0.89188665151596,0.348461717367172,0.0,11.4985065460205,0.0,114.540000915527,9.23006629943848,0.0535190440714359,1752.07995605469,0.0,7.09303569793701,1.62367284297943,0.514551281929016,0.141539007425308,40.8293952941895,-0.298069924116135,4.89977693557739,2.15419459342957
InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,0.0,2.25,0.0,4.0,-0.00173709692899138,0.0,0.40824830532074,0.0,0.0,0.0,1.80209517478943,0.0,0.100000001490116,0.0,0.0,0.0,0.0,58.6100006103516,1.20541250705719,0.0,80.0299987792969,0.0,0.676313042640686,0.0577350258827209,0.0986404120922089,0.0,6.49444532394409,-0.0489691384136677,0.186834469437599,0.0
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.621011316776276,2.72222232818604,0.825623095035553,1.70414197444916,-0.00383385550230742,0.459063321352005,0.760079681873322,0.165669485926628,4.16618537902832,0.0,3.87279200553894,0.0138888889923692,0.394337564706802,0.20412415266037,0.0,5.85380077362061,0.0,26.0200004577637,3.02670907974243,0.0240562614053488,328.010009765625,0.0,2.36004233360291,0.59795218706131,0.0173182040452957,0.0620014108717442,9.35998821258545,-0.00708272028714418,1.42530250549316,0.590509176254272
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%2C1-5H3,16.3666038513184,15.4799995422363,10.9536046981812,7.84765625,0.133353546261787,8.23471736907959,3.69371318817139,6.18428897857666,87.629867553711,1.0,19.522518157959,4.45480728149414,3.03668212890625,1.06582605838776,1.0,38.9654388427734,0.0,29.5400009155273,19.0037002563477,0.399425983428955,8924.0498046875,2.24225974082947,16.6085777282715,7.09309577941895,0.461381554603577,0.893241763114929,61.3344345092773,-0.227630451321602,13.2548694610596,12.0242528915405
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.595945954322815,3.80622839927673,1.38513076305389,1.85950410366058,0.00869257375597954,0.811331570148468,0.537457466125488,0.448507010936737,10.9962759017944,0.0,4.91881608963013,0.258580714464188,0.235702261328697,0.310301214456558,0.0,8.83114051818848,0.0,18.4599990844727,4.28429269790649,0.0580769516527653,493.019989013672,0.0,2.93761372566223,0.473270982503891,0.301699161529541,0.0647992268204689,13.5489377975464,-0.233780384063721,1.9756555557251,0.643812596797943
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%2C17H2,4.74156284332275,5.080078125,3.58255457878113,2.08601188659668,-0.0514332093298435,2.28682661056519,1.54314255714417,1.42971575260162,118.756385803223,2.0,8.53448677062988,0.776680588722229,1.01051509380341,0.453905135393143,0.0,14.0497217178345,0.0,60.1599998474121,7.06558513641357,0.0614449754357338,442.049987792969,0.0,5.91639375686646,2.17456483840942,0.302769124507904,0.17352993786335,107.425109863281,-0.0717527121305466,4.4208607673645,3.44091868400574
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.88656210899353,5.02422142028809,1.07499957084656,3.32409977912903,-0.022501839324832,0.706988573074341,0.964203774929047,0.341370403766632,18.1761169433594,0.0,5.38276815414429,0.169737562537193,0.472573101520538,0.184195280075073,0.0,7.57937431335449,0.0,32.5900001525879,4.60340785980225,0.0240562614053488,328.040008544922,0.0,3.29439663887024,0.960093557834625,0.186987280845642,0.0653127580881119,29.559965133667,-0.0831747055053711,2.21659779548645,0.797893106937408
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.390184938907623,3.40828394889832,0.768270313739777,1.99111115932465,-0.00380472932010889,0.382261961698532,0.705118358135223,0.118254981935024,10.1587371826172,2.0,4.16961240768433,0.0327086187899113,0.246155083179474,0.131445854902267,0.0,4.29827976226807,0.0,34.1399993896484,2.91610550880432,0.0277777779847383,199.029998779297,0.0,2.04359650611877,0.463156819343567,0.0564448907971382,0.0402003787457943,11.9089260101318,-0.00296586193144321,1.31215047836304,0.491504997014999
InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,0.0,3.11111116409302,0.33557802438736,2.22222232818604,-0.425905048847198,0.0,0.926776707172394,0.0,3.0,1.0,2.87132024765015,0.0,0.182665541768074,0.0,0.0,0.0,0.0,54.5699996948242,2.3207380771637,0.0,200.050003051758,0.0,1.49315094947815,0.410997480154037,0.57679146528244,0.0,16.7482891082764,-0.616615951061249,1.00673413276672,0.329927980899811
InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,0.779020667076111,3.59999990463257,1.80025029182434,3.78698229789734,-0.0253921505063772,1.25003123283386,1.76478433609009,0.450892895460129,14.4983072280884,2.0,5.26882028579712,0.246660634875298,0.439539194107056,0.0721687823534012,0.0,3.04182171821594,0.0,74.7799987792969,4.63450241088867,0.102062076330185,466.049987792969,0.0,3.59427690505981,0.462400943040848,0.22983606159687,0.0510310381650925,19.8111476898193,-0.199945762753487,2.2754909992218,0.758583724498749
InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,0.244531080126762,3.11111116409302,1.0310971736908,1.79999995231628,-0.000382288068067282,0.6429563164711,0.20412415266037,0.157134845852852,3.0,0.0,2.91228413581848,0.0555555559694767,0.16666667163372,0.0721687823534012,0.0,3.96540641784668,0.0,0.0,3.20790815353394,0.0680413842201233,344.0,0.0,2.28023886680603,0.331927299499512,0.00488553149625659,0.039283711463213,8.0,-7.03271653037518e-05,1.64295637607574,0.343013048171997
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%2918,110.983833312988,2.33333325386047,15.9015398025513,0.478709995746613,-0.694082379341125,13.7587175369263,5.0,10.7297611236572,321.417358398438,0.0,12.25,7.26495933532715,5.75434112548828,11.3125,0.0,0.0,0.0,0.0,10.3033609390259,4.06130933761597,214.119995117188,0.0,13.6068620681763,23.7589130401611,0.602841317653656,13.5892601013184,114.553039550781,0.102716021239758,17.2899150848389,53.3493461608887
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%2C1H3,1.6287670135498,7.92000007629395,2.35384774208069,4.15879011154175,-0.0303812120109797,1.60738503932953,1.59929239749908,0.771543741226196,37.8409767150879,3.0,10.0904054641724,0.409838229417801,0.610982358455658,0.435882389545441,0.0,17.8824920654297,0.577350258827209,75.5999984741211,6.96616077423096,0.0726673752069473,938.059997558594,0.0,5.13476133346558,1.13458657264709,0.255127787590027,0.118647456169128,26.4033718109131,-0.0238393116742373,3.50165772438049,1.42490601539612
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,0.271665543317795,4.13265323638916,0.71400249004364,3.26530623435974,-0.00854060240089893,0.431203037500381,0.901047587394714,0.141808107495308,9.16246128082275,,4.75544691085815,0.0676819086074829,0.249071195721626,0.142258897423744,,6.29469060897827,,52.8199996948242,3.21579432487488,0.0277777779847383,290.029998779297,0.0,2.17541480064392,0.259400397539139,0.186470657587051,0.0248451996594667,12.9089260101318,-0.090660572052002,1.14061212539673,0.290459334850311
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,0.964431703090668,4.93827152252197,1.67827200889587,2.29072308540344,0.150061786174774,0.99939888715744,1.10549890995026,0.550380885601044,24.3769435882568,2.0,7.52682495117188,0.30786919593811,0.335732460021973,0.671273171901703,0.0,10.1808624267578,0.577350258827209,76.2600021362305,4.92225551605225,0.104837149381638,404.059997558594,0.0,3.46727204322815,0.724245607852936,0.384926021099091,0.120751820504665,20.4033718109131,-0.209177553653717,2.44121479988098,0.964957296848297
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,0.287093758583069,4.0,0.848634243011475,2.28571438789368,-0.000114329952339176,0.539520800113678,0.40824830532074,0.173742353916168,8.04834365844727,2.0,3.70324802398682,0.0431815050542355,0.200000002980232,0.117851130664349,2.0,0.0,2.0,65.3399963378906,3.03005933761597,0.0500000007450581,234.059997558594,0.0,2.07062554359436,0.364492356777191,0.130721837282181,0.0447213612496853,12.9888906478882,-0.0536257512867451,1.46339559555054,0.341961145401001
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%2C3-4H2,5.51774215698242,5.17479181289673,3.44831490516663,2.65927982330322,-0.0138863427564502,2.69017839431763,2.13230037689209,1.70590054988861,42.1304550170898,2.0,8.34166049957275,1.16393792629242,2.80946946144104,0.615596115589142,1.0,6.99928522109985,0.0,385.959991455078,7.62444305419922,0.184332758188248,478.079986572266,0.0,8.20241355895996,5.94472932815552,0.508817732334137,0.278502225875854,56.8876953125,-0.194331899285316,6.16645097732544,5.07513189315796
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,3.20000004768372,0.371153742074966,3.0,-3.46944695195361e-18,0.0,0.288675129413605,0.0,8.71275329589844,0.0,1.92166829109192,0.0,0.327326834201813,0.0,0.0,2.0,0.0,0.0,3.07471776008606,0.0,70.0299987792969,0.0,2.14031529426575,0.742307484149933,0.149364098906517,0.0,29.1382598876953,-0.0248940158635378,1.70443499088287,0.420848786830902
InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,38.0499992370605,0.788675129413605,0.0,58.0200004577637,0.0,0.288675129413605,0.0,0.0300061777234077,0.0,3.71997618675232,-0.0123257851228118,0.0,0.0
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,3.63859963417053,3.3950617313385,1.72171533107758,1.5625,-0.0553342513740063,0.860857665538788,1.15470051765442,0.383553832769394,58.8057632446289,,5.154700756073,0.0962037816643715,0.764585077762604,0.222222223877907,,0.0,0.0,20.2299995422363,4.55834054946899,0.015625,37.060001373291,0.0,3.80834031105042,2.30384564399719,0.226349651813507,0.0955731347203255,51.3382377624512,-0.00179769203532487,3.44343066215515,2.87501883506775
InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,0.0936020165681839,5.76000022888184,0.413965612649918,7.0,0.0492390729486942,0.187882915139198,0.696923434734344,0.15982511639595,6.83064794540405,1.0,3.83817052841187,0.0222222227603197,0.523718357086182,0.0,1.0,1.39247667789459,1.0,32.6699981689453,3.3705108165741,0.0,439.029998779297,0.0,2.60667157173157,0.349509388208389,0.242552220821381,0.0,11.4944448471069,-0.122617870569229,0.993149876594543,0.179766267538071
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%2C1-2H3,2.02821898460388,8.90909099578857,2.24543881416321,5.5,0.0942933037877083,1.54535627365112,2.72697305679321,0.897377729415894,52.2169647216797,4.0,10.2648763656616,0.401316970586777,0.588813781738281,0.124002821743488,1.0,8.86262512207031,0.0,71.5199966430664,6.91943359375,0.020833333954215,1015.09997558594,0.25,4.86213111877441,1.13761103153229,0.465274930000305,0.0383675172924995,31.6839733123779,-0.204728439450264,3.09367704391479,1.59590184688568
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,1.33333337306976,0.0,,0.0,0.0,0.577350258827209,0.0,0.0,0.0,1.73205077648163,0.0,0.841697573661804,0.0,0.0,0.0,0.0,0.0,1.96396100521088,0.0,4.03000020980835,0.0,2.22692251205444,0.0,0.146240457892418,0.0,27.1382598876953,-0.109680347144604,0.0,0.0
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,1.70772552490234,6.50887584686279,2.03264260292053,5.32544374465942,-0.0232883598655462,1.07721483707428,0.810617208480835,0.389019966125488,21.4668483734131,0.0,4.52505731582642,0.252089321613312,0.730686962604523,0.0,1.0,2.48111128807068,0.0,60.6300010681152,5.6350998878479,0.0,493.040008544922,0.0,4.38782167434692,1.55616307258606,0.125866040587425,0.0,32.3282470703125,-0.0807284787297249,3.27570009231567,1.85827910900116
InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,0.0,3.0,0.0,4.0,-0.00333040975965559,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,58.6100006103516,0.774596691131592,0.0,37.0299987792969,0.0,0.264541238546371,0.0,0.117822125554085,0.0,5.49444532394409,-0.082187831401825,0.0666666701436043,0.0
InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,0.218472510576248,4.79289960861206,0.759200513362885,3.78698229789734,-0.0248928684741259,0.492039620876312,0.61237245798111,0.172968089580536,7.99627590179443,1.0,4.47523307800293,0.0736740306019783,0.201184466481209,0.0721687823534012,0.0,4.81370401382446,0.0,26.2999992370605,3.46116042137146,0.0320750139653683,331.019989013672,0.0,2.26585531234741,0.243120849132538,0.275741517543793,0.0226804614067078,12.5489377975464,-0.174935668706894,1.28492319583893,0.226925730705261
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,1.66931140422821,10.3469390869141,2.77875185012817,6.49750089645386,-0.258172333240509,1.82762670516968,2.51230525970459,0.970848202705383,50.1462745666504,4.0,12.5559740066528,0.53082811832428,0.865191280841827,0.32819864153862,0.0,16.0254917144775,0.0,51.3800010681152,8.73405265808105,0.0766792371869087,1180.09997558594,0.0,6.49956655502319,1.46677803993225,0.638088941574097,0.0830052196979523,39.4400520324707,-0.274603754281998,4.34638118743896,1.64263105392456
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%29,0.179323434829712,5.625,0.499600201845169,7.90123462677002,0.0491924658417702,0.220643550157547,1.10517168045044,0.0713865458965302,10.9928302764893,1.0,4.7059178352356,0.0427730940282345,0.335260391235352,0.0,1.0,2.82842707633972,1.0,73.129997253418,3.17647862434387,0.0,374.049987792969,0.0,2.25717997550964,0.227266326546669,0.359595775604248,0.0,14.0433835983276,-0.144698187708855,0.877904295921326,0.248860046267509
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,24.5328044891357,6.24567461013794,7.89288759231567,2.8125,-0.0316697806119919,5.20942163467407,2.04077744483948,3.16333961486816,452.860137939453,0.0,9.3587875366211,1.61117732524872,2.41041254997253,0.414201349020004,0.0,3.91398096084595,0.0,0.0,12.1651744842529,0.0336671955883503,109.089996337891,0.0,11.0477504730225,9.42050743103027,0.281848609447479,0.312004715204239,410.322814941406,-0.0202642679214478,12.5988855361938,15.6546773910522
InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,0.0,7.0,0.445177972316742,7.19999980926514,0.162590682506561,0.175297290086746,0.0,0.0944911167025566,8.56765842437744,0.0,2.41421365737915,0.0535714291036129,0.0,0.0,0.0,0.0,0.0,18.4599990844727,3.25826787948608,0.0,169.039993286133,0.0,1.4711502790451,0.0,0.463006407022476,0.0,24.9744453430176,-0.335939317941666,0.83491849899292,0.0
InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,1.09820675849915,8.22684288024902,1.69061100482941,4.56599283218384,0.116942562162876,1.00296807289124,0.969416081905365,0.506050169467926,30.7883968353271,2.0,6.98676156997681,0.284815698862076,0.360325306653976,0.126679942011833,1.0,8.0069055557251,0.516397774219513,89.870002746582,5.56530714035034,0.0240562614053488,919.070007324219,0.0,3.6428234577179,0.85537314414978,0.379887402057648,0.0335447043180466,22.1778411865234,-0.128604546189308,2.55233263969421,1.1070761680603
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,0.427615135908127,3.40828394889832,0.80453473329544,1.99111115932465,-0.0436793453991413,0.396142452955246,0.705118358135223,0.125693514943123,17.3102626800537,2.0,4.16961240768433,0.0343719236552715,0.265480935573578,0.131445854902267,0.0,4.29827976226807,0.0,34.1399993896484,2.98305225372314,0.0277777779847383,106.040000915527,0.0,2.1157214641571,0.502757966518402,0.0910036116838455,0.043919637799263,19.6216793060303,0.00467242067679763,1.36876165866852,0.537419259548187
InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,0.096225045621395,3.11111116409302,0.534377872943878,1.79999995231628,-0.000550071068573743,0.303561210632324,0.20412415266037,0.0641500279307365,3.4985556602478,0.0,2.91228413581848,0.0185185186564922,0.0833333358168602,0.0721687823534012,0.0,3.04182171821594,0.0,38.0499992370605,2.44935870170593,0.0320750139653683,200.020004272461,0.0,1.51036298274994,0.144337564706802,0.0130144907161593,0.0160375069826841,8.7199764251709,-0.00283014448359609,0.940455734729767,0.138888895511627
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,0.211535513401031,8.10000038146973,0.874708950519562,6.40000009536743,-0.0211941730231047,0.580877065658569,0.20412415266037,0.271750599145889,10.3289251327515,1.0,3.55873084068298,0.111803397536278,0.100000001490116,0.0,1.0,0.0,1.0,32.6699981689453,4.42924308776855,0.0,674.030029296875,0.0,2.74241948127747,0.182246178388596,0.0583857148885727,0.0,12.4944448471069,-0.0322742648422718,1.65503239631653,0.207735031843185
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%29,0.331461280584335,5.671875,0.830141961574554,4.15224933624268,0.0246256161481142,0.562403619289398,0.81649661064148,0.244280084967613,11.4948320388794,0.0,5.26619672775269,0.0926776006817818,0.301184475421906,0.117851130664349,0.0,6.69682168960571,0.0,64.8499984741211,3.91196870803833,0.0277777779847383,469.040008544922,0.0,2.62585759162903,0.372280240058899,0.203630536794662,0.0335307456552982,15.2689142227173,-0.0840930491685867,1.48331451416016,0.330740511417389
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.0,2.22222232818604,0.0,3.0,0.111502200365067,0.0,0.666666686534882,0.0,0.0,0.0,2.48803377151489,0.0,0.0714285746216774,0.0,0.0,0.0,0.0,0.0,1.0059289932251,0.0,5.03999996185303,0.0,0.520821630954742,0.0539949238300323,0.3345066010952,0.0,12.0081768035889,-0.111502200365067,0.142857149243355,0.0
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,0.169471442699432,3.23966932296753,0.58222097158432,2.0,-0.00613918621093035,0.347453951835632,0.492799282073975,0.117238402366638,4.66418409347534,,3.53414583206177,0.0226804614067078,0.142576977610588,0.142258897423744,,5.65685415267944,0.0,29.4599990844727,2.65734648704529,0.0277777779847383,217.020004272461,0.0,1.69802534580231,0.232675105333328,0.205934926867485,0.0237628296017647,10.5489377975464,-0.100861392915249,1.0724231004715,0.208409935235977
InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,3.666170835495,4.34911251068115,2.54415130615234,2.48828125,0.0260087978094816,1.84061539173126,2.35380864143372,0.98825889825821,39.1493873596191,2.0,7.7590389251709,0.641666293144226,3.46349477767944,0.615596115589142,1.0,6.87156677246094,0.0,62.6800003051758,6.04374742507935,0.117107070982456,201.070007324219,0.0,7.10094261169434,1.9916273355484,0.436678647994995,0.171335071325302,47.1749382019043,-0.261816471815109,3.29388976097107,2.9832911491394
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%2C1H3,3.0152735710144,7.93499994277954,3.59655332565308,3.70408153533936,0.0416607372462749,2.1889111995697,2.11449432373047,1.39405238628387,53.9104270935059,2.0,10.8681240081787,0.880340337753296,1.03051054477692,0.594116032123566,1.0,17.0301761627197,0.0,96.3000030517578,8.3823356628418,0.225366085767746,1900.06994628906,0.63245552778244,6.64001226425171,2.33882617950439,0.852550268173218,0.301487296819687,30.0068016052246,-0.433201193809509,5.20849990844727,3.05313563346863
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.0,3.20000004768372,0.136718511581421,5.33333349227905,-0.0234279092401266,0.0,0.40824830532074,0.0,2.49827718734741,0.0,2.18252205848694,0.0,0.0456435456871986,0.0,0.0,0.5,0.0,53.310001373291,1.67351281642914,0.0,114.029998779297,0.0,0.738165259361267,0.0322748608887196,0.251423269510269,0.0,7.90892601013184,-0.215733915567398,0.281056076288223,0.0322748608887196
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.0,3.0,0.0,4.0,-0.00327045749872923,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.920530200004578,0.0,24.0100002288818,0.0,0.333223581314087,0.0,0.097551591694355,0.0,4.35998821258545,-0.0246754568070173,0.0912870913743973,0.0
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,2.22222232818604,0.0,3.0,0.0697282329201698,0.0,0.666666686534882,0.0,0.0,0.0,2.48803377151489,0.0,0.857142865657806,0.0,0.0,0.0,0.0,0.0,2.95194792747498,0.0,19.0400009155273,0.0,2.99647283554077,1.94381725788116,0.20918470621109,0.0,36.8510131835938,-0.0697282329201698,1.71428573131561,0.0
InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,0.0,3.0,0.0,4.0,0.0168347395956516,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,24.0599994659424,1.25,0.0,109.019996643066,0.0,0.5,0.0,0.0673389583826065,0.0,4.71997594833374,-0.0168347395956516,0.25,0.0
InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,3.36120462417603,6.95749998092651,3.20492029190063,3.02140307426453,-0.0209609065204859,2.32557106018066,1.80543994903564,1.33225119113922,47.9851036071777,1.0,10.7621765136719,0.825172066688538,0.717335224151611,0.861536383628845,0.0,25.5196952819824,0.0,66.7600021362305,7.52967071533203,0.148728296160698,1129.0400390625,0.0,5.71003770828247,1.69828367233276,0.378451496362686,0.193665519356728,27.0978755950928,-0.21822714805603,4.31972551345825,2.65164566040039
InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,0.206043154001236,4.0,0.661759674549103,2.28571438789368,-0.00462723290547729,0.377105087041855,0.402368932962418,0.106610611081123,8.32892513275146,0.0,3.78362226486206,0.0430331490933895,0.133333340287209,0.0589255653321743,0.0,4.74510288238525,0.0,58.6100006103516,2.86609601974487,0.0320750139653683,234.029998779297,0.0,1.81873166561127,0.257363170385361,0.099979281425476,0.0160375069826841,11.4944448471069,-0.0604820139706135,1.15427267551422,0.257582873106003
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%2C1H3,1.9637246131897,5.17479181289673,2.44508051872253,2.40000009536743,0.0136532988399267,1.68647444248199,1.29794895648956,1.01064896583557,24.660737991333,1.0,8.04429340362549,0.663553297519684,0.564284384250641,0.619346439838409,1.0,17.9952964782715,0.0,40.5400009155273,5.87382888793945,0.153896108269691,783.030029296875,0.0,4.50619506835938,1.22168064117432,0.167921483516693,0.218667790293694,19.9089260101318,-0.0559106990695,3.32010507583618,1.7175041437149
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,1.3047057390213,2.93877553939819,1.37034583091736,1.75,-0.0425612591207027,0.525758147239685,0.952529728412628,0.312152802944183,36.1596565246582,0.0,4.39026069641113,0.0272772368043661,0.588477849960327,0.222222223877907,0.0,5.11154460906982,0.0,26.0200004577637,3.64421582221985,0.020833333954215,106.040000915527,0.0,3.03394603729248,0.952288031578064,0.103236570954323,0.0828964710235596,33.4982490539551,-0.012208541855216,1.88746237754822,1.34548366069794
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,1.17420744895935,2.93877553939819,0.982852399349213,1.75,0.000671955232974142,0.630813658237457,0.942809045314789,0.205973982810974,6.33237028121948,0.0,4.380539894104,0.0328614637255669,0.516346037387848,0.222222223877907,0.0,5.65685415267944,0.0,26.0200004577637,3.44337558746338,0.020833333954215,439.010009765625,0.0,2.79305505752563,1.01162731647491,0.0189050417393446,0.0745281279087067,10.3599882125854,-0.00777870789170265,1.88237142562866,0.882540822029114
InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,4.06783056259155,4.24489784240723,2.02002215385437,2.02040815353394,-0.122439339756966,1.01001107692719,1.4066948890686,0.458130538463593,78.7167434692383,2.0,6.11695098876953,0.13349212706089,0.801852881908417,0.206568524241447,0.0,0.0,0.0,34.1399993896484,4.92348861694336,0.015625,14.0799999237061,0.0,4.0654501914978,2.38675689697266,0.229722589254379,0.0955731347203255,54.4726943969727,0.0272514652460814,3.62600493431091,3.18857359886169
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,1.77934956550598,11.4075002670288,2.69823408126831,7.65052080154419,-0.703916966915131,1.69896376132965,2.64660596847534,0.9185471534729,61.4680061340332,3.0,12.1289386749268,0.492772251367569,0.840790271759033,0.251375645399094,0.0,9.80857467651367,0.0,0.0,8.61942958831787,0.0422115363180637,1453.11999511719,0.0,6.16586446762085,1.22102105617523,1.06620156764984,0.0517708286643028,40.9889869689941,-0.779549896717072,3.97224426269531,1.68742859363556
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,1.08679091930389,5.61224508285522,1.40377366542816,3.515625,0.00106764759402722,0.695703029632568,0.856304705142975,0.35623100399971,41.906608581543,0.0,4.48929786682129,0.214285716414452,0.382951110601425,0.0,0.0,3.61440801620483,0.0,80.9199981689453,5.6267523765564,0.0,397.059997558594,0.0,3.71944761276245,1.00509333610535,0.443036794662476,0.0,101.614059448242,-0.026647724211216,2.78131771087646,1.10625565052032
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%29,1.79495334625244,4.93827152252197,2.38791012763977,2.419753074646,0.00584734976291656,1.6376713514328,1.21787130832672,0.970469951629639,21.9965553283691,0.0,7.67665481567383,0.622137665748596,0.522997319698334,0.628175258636475,0.0,17.9952964782715,0.0,32.5900001525879,5.69331121444702,0.153896108269691,752.02001953125,0.0,4.33439064025879,1.02373147010803,0.134301453828812,0.218667790293694,18.1344566345215,-0.0770390778779984,3.06816649436951,1.57566940784454
InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,0.59486597776413,4.83950614929199,0.614792108535767,4.5,0.155173391103745,0.372521251440048,0.577350258827209,0.0874817743897438,9.90347480773926,0.0,3.26254224777222,0.0,0.333333343267441,0.0,0.0,2.30940103530884,0.0,9.22999954223633,4.04616928100586,0.0,328.029998779297,0.0,2.6831374168396,0.570414543151855,0.268622517585754,0.0,25.1999759674072,-0.0949278473854065,1.76840019226074,0.546750724315643
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%29,1.59013366699219,5.32544374465942,1.90305685997009,2.55999994277954,-0.234380409121513,1.16443407535553,1.34810972213745,0.610032260417938,29.1673641204834,0.0,7.34548091888428,0.29176852107048,0.55485999584198,0.601661562919617,1.0,4.27112150192261,1.0,141.300003051758,5.19533109664917,0.115754850208759,884.090026855469,0.0,3.9709734916687,1.15856325626373,0.764472544193268,0.145443856716156,22.3122978210449,-0.429035246372223,2.87000226974487,1.46273601055145
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%2C13-14H2,0.989021480083466,5.10416650772095,1.44647336006165,2.83111119270325,0.0277267191559076,0.99657428264618,1.27614235877991,0.502102375030518,17.660737991333,0.0,7.05539989471436,0.245594993233681,0.462432771921158,0.350732952356339,0.0,15.0080585479736,0.0,92.5,4.75063180923462,0.0481125228106976,601.039978027344,0.0,3.54718971252441,0.852615058422089,0.153069943189621,0.073350615799427,18.268913269043,-0.0342711210250854,2.39420700073242,0.868088901042938
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%29,0.450009286403656,7.34999990463257,1.28148639202118,5.77777767181396,-0.111889742314816,0.699812471866608,1.10517168045044,0.357243090867996,19.9886741638184,1.0,6.64584970474243,0.205837965011597,0.406117677688599,0.117851130664349,0.0,8.87303447723389,0.0,58.560001373291,5.3227481842041,0.0277777779847383,849.039978027344,0.0,3.55871200561523,0.433609813451767,0.387063324451447,0.0252291187644005,18.6833953857422,-0.155296474695206,1.92988407611847,0.541820108890533
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InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,89.2619247436523,2.22222232818604,13.9175109863281,0.449999988079071,-0.709297060966492,11.7746887207031,4.49102544784546,8.83083152770996,258.300506591797,1.0,11.5013885498047,5.95126962661743,4.87904167175293,10.947527885437,0.0,0.0,0.0,17.0699996948242,9.37359142303467,3.82886695861816,205.110000610352,0.0,12.0342350006104,20.1084079742432,0.650667309761047,11.9094018936157,98.9020080566406,0.113576859235764,15.3058862686157,44.4492645263672
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%29,1.97200894355774,13.1852550506592,3.18227863311768,9.29156303405762,0.00728317257016897,1.94806671142578,3.35184407234192,1.03894066810608,41.6530113220215,2.0,14.2792291641235,0.72589898109436,2.28796982765198,0.194434314966202,0.0,19.7639865875244,0.0,93.0599975585938,10.9468851089478,0.0561312772333622,3497.06005859375,2.13808989524841,9.30609321594238,2.91689682006836,0.661913633346558,0.0477074943482876,36.6468124389648,-0.331661283969879,5.6122579574585,2.63524985313416
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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%29,0.151855111122131,4.79289960861206,0.652855813503265,3.78698229789734,0.0442484207451344,0.406144082546234,0.61237245798111,0.123376287519932,7.99683284759521,0.0,4.47523307800293,0.0527128130197525,0.139235034584999,0.0721687823534012,0.0,3.58146524429321,0.0,68.1399993896484,3.13429045677185,0.0320750139653683,290.040008544922,0.0,1.96463215351105,0.165842562913895,0.143486276268959,0.0160375069826841,12.8544330596924,-0.0931023955345154,1.09902834892273,0.166254609823227
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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%29,2.08953762054443,8.34714031219482,2.55776834487915,4.46597480773926,-0.358891546726227,1.70460772514343,2.07798218727112,0.92842161655426,43.2504653930664,4.0,11.2472867965698,0.524735271930695,0.726524353027344,0.550861835479736,0.0,15.4732446670532,0.534522473812103,,7.28076982498169,0.0763120427727699,921.090026855469,0.0,5.50932645797729,1.37897574901581,0.746505558490753,0.127887472510338,30.7267780303955,-0.285902768373489,3.80561757087708,1.73463225364685
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,0.0,3.20000004768372,0.0707106813788414,3.0,-0.00616778479889035,0.0,0.288675129413605,0.0,1.33209192752838,0.0,1.92166829109192,0.0,0.15811388194561,0.0,0.0,1.0,0.0,32.5900001525879,1.98426699638367,0.0,166.020004272461,0.0,1.18882751464844,0.228824555873871,0.0238622296601534,0.0,7.13445711135864,0.00603731954470277,0.682377934455872,0.0707106813788414
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,0.459032356739044,4.88888883590698,0.943641483783722,2.77777767181396,-0.0862112641334534,0.557740330696106,0.636082768440247,0.215496212244034,15.6565818786621,0.0,4.74108362197876,0.0779455080628395,0.186996042728424,0.107038088142872,0.0,6.5518536567688,0.0,53.310001373291,3.75086307525635,0.0277777779847383,397.029998779297,0.0,2.27777886390686,0.380551904439926,0.244370818138123,0.0252291187644005,13.9089260101318,-0.117517873644829,1.4420211315155,0.477492660284042
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InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,0.567660868167877,4.13265323638916,0.957914292812347,2.5,0.0150541979819536,0.611454904079437,0.70412415266037,0.288109511137009,12.8381261825562,0.0,4.44497632980347,0.107496738433838,0.342325538396835,0.107038088142872,0.0,6.4474196434021,0.0,75.5400009155273,3.91264510154724,0.0215165745466948,331.029998779297,0.0,2.68522787094116,0.626533687114716,0.118569627404213,0.0259728021919727,17.847728729248,-0.0509822368621826,1.71044015884399,0.567628145217896
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.462386935949326,5.91499996185303,1.29377436637878,3.5,-0.00537424627691507,0.855744063854218,0.61237245798111,0.347172290086746,14.1627397537231,1.0,6.0347375869751,0.18889881670475,0.241202265024185,0.19001992046833,0.0,10.1704950332642,0.0,41.4599990844727,4.63823175430298,0.0598527938127518,466.029998779297,0.0,3.12918663024902,0.392278760671616,0.073395237326622,0.0423489958047867,16.4944458007812,-0.00834529846906662,2.03517818450928,0.454688489437103
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InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,0.158441662788391,4.83950614929199,0.583597242832184,3.55555558204651,-0.0075646466575563,0.218873172998428,0.5,0.0,8.494553565979,2.0,3.20102000236511,0.0,0.12855489552021,0.0,0.0,2.38110160827637,0.0,34.1399993896484,3.05344557762146,0.0,289.029998779297,0.0,1.71437311172485,0.27824130654335,0.0521444082260132,0.0,10.9089260101318,-0.00174343504477292,1.0364955663681,0.297906488180161
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InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,4.48148155212402,0.70710676908493,2.72108840942383,-0.00685753207653761,0.364276707172394,0.0,0.213388353586197,18.0132789611816,,3.12132024765015,0.119638346135616,0.0,0.0,,5.85380077362061,0.0,68.2799987792969,4.37132024765015,0.0,205.059997558594,0.0,2.56066012382507,0.0,0.115718580782413,0.0,16.8178520202637,0.00488941185176373,1.43566012382507,0.0
InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,0.0,2.25,0.0,4.0,-7.99172357801581e-06,0.0,0.40824830532074,0.0,0.0,0.0,1.80209517478943,0.0,0.20412415266037,0.0,0.0,1.0,0.0,0.0,1.55047678947449,0.0,124.0,0.0,1.05047678947449,0.144337564706802,0.00146101729478687,0.0,5.0,-0.000482969044242054,0.348461717367172,0.0
InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,1.73180627822876,6.40582704544067,2.22429800033569,3.27662110328674,0.172561839222908,1.63042032718658,1.36557853221893,0.91250216960907,37.893138885498,0.0,8.83007526397705,0.525207579135895,0.580405831336975,0.214363172650337,0.0,17.0809097290039,0.0,65.1800003051758,6.41516447067261,0.0561312772333622,709.049987792969,0.0,4.78530979156494,1.01429498195648,0.37039378285408,0.0661011636257172,29.98166847229,-0.186526447534561,3.21336913108826,1.33400309085846
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.0,1.63265311717987,0.649519026279449,0.979591846466064,0.00833440199494362,0.144337564706802,0.288675129413605,0.0,0.0,0.0,2.38962864875793,0.0,0.144337564706802,0.0,0.0,1.0,0.0,25.7800006866455,2.36180734634399,0.0721687823534012,226.020004272461,0.0,1.62993609905243,0.20412415266037,0.126900359988213,0.0,6.71997594833374,-0.0846203714609146,1.02604758739471,0.216506347060204
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%2C1H3,1.63378167152405,6.80529308319092,2.48328709602356,3.48444437980652,-0.10970252007246,1.79604709148407,0.68014669418335,0.84502524137497,27.4318542480469,1.0,6.75906276702881,0.519906163215637,0.34552201628685,0.117851130664349,0.0,12.4115562438965,0.0,,6.18834066390991,0.10424380004406,1097.03002929688,0.0,4.46791315078735,0.864102184772491,0.349337607622147,0.0601851865649223,18.9089260101318,-0.201580375432968,3.36460781097412,1.33257591724396
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.272350877523422,4.79289960861206,0.517270445823669,4.44444465637207,-0.253500878810883,0.284269422292709,1.33502495288849,0.146458253264427,22.2203903198242,1.0,4.45028877258301,0.0,0.553819298744202,0.0,0.0,1.0,0.0,54.5699996948242,3.57076072692871,0.0,179.070007324219,0.0,2.79270768165588,0.504617691040039,0.62253075838089,0.0,35.1737976074219,-0.606948912143707,1.21125984191895,0.386088639497757
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,1.11569237709045,3.40828394889832,1.18412029743195,1.99111115932465,0.088327907025814,0.802286446094513,0.70412415266037,0.429510623216629,27.2384014129639,0.0,4.09142303466797,0.0621117502450943,1.01856088638306,0.267528623342514,0.0,2.94168281555176,0.0,38.689998626709,4.50303983688354,0.050458237528801,351.040008544922,0.0,4.28472709655762,1.12669742107391,0.448450475931168,0.108646027743816,122.962066650391,-0.232230767607689,1.93882322311401,0.96075040102005
InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,0.467351496219635,3.40828394889832,0.856784701347351,1.99111115932465,0.139335572719574,0.554460108280182,0.675528645515442,0.192049995064735,8.10283660888672,1.0,4.04189395904541,0.0339391753077507,0.292471557855606,0.184195280075073,0.0,5.41988611221313,0.0,66.7600021362305,3.16990160942078,0.0340206921100616,310.040008544922,0.0,2.32415080070496,0.478354722261429,0.506349146366119,0.0531596653163433,13.0978765487671,-0.115065477788448,1.49394929409027,0.445083528757095
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%29,1.9278998374939,5.10416650772095,2.04045033454895,2.07999992370605,-0.221301794052124,1.1406843662262,1.00236427783966,0.505922913551331,30.8710651397705,0.0,6.53385829925537,0.262227296829224,0.510998368263245,0.244569525122643,0.0,7.9133334159851,0.0,65.1800003051758,5.24822664260864,0.0497526861727238,721.039978027344,0.5,3.72977161407471,1.4493944644928,0.32059434056282,0.0531877316534519,18.268913269043,-0.212544590234756,3.00131630897522,2.14442944526672
InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,1.23841691017151,2.93877553939819,1.0050995349884,2.28571438789368,-0.0006580536137335,0.575332462787628,1.51036298274994,0.221057251095772,18.7104244232178,0.0,4.70095920562744,0.109108947217464,1.77655053138733,0.0510310381650925,0.0,3.04182171821594,0.0,0.0,3.86152362823486,0.0320750139653683,135.029998779297,0.0,4.14501667022705,1.49315965175629,0.125463396310806,0.0160375069826841,33.1382598876953,-0.0871755108237267,1.75576961040497,1.47436606884003
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.0,1.33333337306976,0.0,,0.0,0.0,0.577350258827209,0.0,0.0,0.0,1.73205077648163,0.0,0.111803397536278,0.0,0.0,0.0,0.0,44.0800018310547,0.973606824874878,0.0,52.0200004577637,0.0,0.585410177707672,0.0,0.0965122357010841,0.0,5.13445711135864,-0.0441818237304688,0.0,0.0
InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,0.0,4.0,0.0645497217774391,4.0,0.0199202615767717,0.0,0.0,0.0,1.55346596240997,0.0,1.35355341434479,0.0,0.0,0.0,0.0,0.0,0.0,58.2799987792969,1.45845627784729,0.0,124.029998779297,0.0,0.677730917930603,0.0,0.123426102101803,0.0,6.49444532394409,-0.0285770501941442,0.256140977144241,0.0
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,0.0,6.0,0.220622062683105,6.0,-0.0030517578125,0.0903391689062119,0.0,0.0261891391128302,3.33209204673767,1.0,2.06066012382507,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,2.14638590812683,0.0,154.009994506836,0.0,1.04676640033722,0.0,0.139346495270729,0.0,7.77446889877319,-0.0563381053507328,0.493239730596542,0.0
InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,29.6060199737549,2.68698358535767,8.34370040893555,0.79778391122818,-0.0783612951636314,6.72481441497803,2.89746475219727,5.05574607849121,115.977783203125,0.0,9.94612407684326,3.38407611846924,2.91401886940002,3.69101715087891,0.0,4.0,0.0,12.5299997329712,8.51693153381348,1.21997487545013,619.070007324219,0.0,9.5818338394165,9.88798713684082,0.419459044933319,3.18710446357727,66.0509872436523,-0.074646882712841,10.0797109603882,17.6573753356934
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,2.10089945793152,6.43787002563477,2.30640721321106,3.75,0.0022034936118871,1.57383978366852,1.35512804985046,0.80751383304596,43.5173721313477,0.0,7.86127090454102,0.59917026758194,0.928559720516205,0.262891709804535,0.0,17.8274536132812,0.0,0.0,6.66052103042603,0.0555555559694767,423.040008544922,0.0,5.47146129608154,1.40305531024933,0.107385769486427,0.0907718539237976,48.8510131835938,-0.049003891646862,3.33669304847717,1.83879125118256
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%29,2.49317145347595,7.69526624679565,2.68220210075378,4.5,-0.0455352440476418,1.76520574092865,1.69935870170593,0.932032406330109,36.3268280029297,3.0,7.95136165618896,0.455118477344513,0.762588500976562,0.0897791907191277,1.0,7.83986806869507,0.0,83.0599975585938,7.07509803771973,0.0277777779847383,1102.06005859375,0.0,5.32271289825439,1.68071365356445,0.399450480937958,0.0379752777516842,28.5856170654297,-0.253402143716812,3.76006984710693,2.18480658531189
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.0,0.479999989271164,0.0,0.444444447755814,0.0,0.0,0.288675129413605,0.0,0.0,0.0,1.68252193927765,0.0,0.16666667163372,0.0,0.0,1.0,0.0,12.5299997329712,1.50997591018677,0.0,88.0100021362305,0.0,1.1439505815506,0.0,0.174877882003784,0.0,4.77446889877319,-0.0811988413333893,0.333333343267441,0.0
InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,0.313606858253479,4.79289960861206,0.928285896778107,2.84444451332092,0.0108065456151962,0.554412066936493,0.40824830532074,0.264534413814545,8.33209228515625,0.0,4.08367490768433,0.120558328926563,0.185892507433891,0.117851130664349,0.0,7.00378656387329,0.0,9.22999954223633,3.60378956794739,0.0277777779847383,419.010009765625,0.0,2.3408739566803,0.350732952356339,0.153706252574921,0.0309820845723152,11.7744693756104,-0.0876566246151924,1.53909397125244,0.374536633491516
InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,0.0,7.0,0.288675129413605,7.19999980926514,0.0206244084984064,0.143728733062744,0.0,0.0589255653321743,4.33237028121948,0.0,2.41421365737915,0.020833333954215,0.0,0.0,0.0,0.0,0.0,24.0599994659424,2.59010004997253,0.0,305.019989013672,0.0,1.33915197849274,0.0,0.0685958787798882,0.0,8.7199764251709,-0.0197550412267447,0.617799282073975,0.0
InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,18.5774345397949,8.86965942382812,9.58610534667969,2.84879469871521,-0.233334645628929,7.93441390991211,4.60733795166016,6.32856273651123,163.77799987793,4.0,20.2949256896973,4.88855934143066,2.38955235481262,2.13546872138977,0.0,9.4207944869995,0.0,230.119995117188,13.2279529571533,0.451509565114975,3319.1201171875,0.63245552778244,12.1824855804443,6.40156602859497,1.00753128528595,1.11588370800018,51.293628692627,-0.159582078456879,10.8157520294189,11.7946004867554
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%29,0.477456748485565,9.1065092086792,1.28039717674255,7.02551031112671,0.100199893116951,0.785942196846008,1.5618349313736,0.372565031051636,22.6538467407227,2.0,8.50599575042725,0.162169173359871,0.453576654195786,0.107038088142872,0.0,10.774712562561,0.0,145.240005493164,5.73145961761475,0.0277777779847383,845.080017089844,0.0,4.00574350357056,0.690913677215576,0.549073815345764,0.0277777779847383,24.9523086547852,-0.234708294272423,2.44205474853516,0.537046194076538
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%2C1H3,2.07993912696838,7.51300716400146,2.27206492424011,3.85484838485718,0.107853390276432,1.59427058696747,1.66637456417084,0.945567429065704,41.5527610778809,1.0,8.96933937072754,0.489224970340729,0.816502928733826,0.25,0.0,15.5791988372803,0.0,46.5299987792969,7.1542649269104,0.0555555559694767,876.049987792969,0.25,5.31753778457642,1.5047060251236,0.443100184202194,0.0907718539237976,38.7489128112793,-0.200362741947174,3.59878826141357,1.81020605564117
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,3.57990097999573,5.32544374465942,2.48529291152954,2.55999994277954,0.0268668755888939,1.57658743858337,1.32092034816742,0.923287570476532,51.1818656921387,0.0,7.36788129806519,0.493792295455933,0.89687442779541,0.374108165502548,0.0,12.614465713501,0.0,0.0,6.48943424224854,0.0448895953595638,257.049987792969,0.0,5.27258253097534,2.45212435722351,0.142714470624924,0.147867605090141,55.5637664794922,-0.0231912191957235,4.38945341110229,2.89048099517822
InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,0.0,0.222222223877907,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.06066012382507,0.0,0.0,0.0,0.0,0.0,0.0,21.9400005340576,1.20710682868958,0.0,58.0099983215332,0.0,0.75,0.0,0.0693461298942566,0.0,3.35998797416687,-0.0346730649471283,0.0,0.0
InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,0.0,3.0,0.0,4.0,-0.00410375744104385,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.5653373003006,0.0,52.0099983215332,0.0,0.711297810077667,0.0,0.0276564415544271,0.0,11.7127532958984,-0.0138107100501657,0.377964466810226,0.0
InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,0.0,2.25,0.0,4.0,0.0343277901411057,0.0,0.40824830532074,0.0,0.0,1.0,1.80209517478943,0.0,0.377964466810226,0.0,0.0,1.0,0.0,17.0699996948242,1.80103957653046,0.0,61.0200004577637,0.0,1.50203418731689,0.154303357005119,0.191449820995331,0.0,13.4872226715088,-0.0466516055166721,0.290386110544205,0.0
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.182246178388596,3.11111116409302,0.95886468887329,1.79999995231628,-0.0211913622915745,0.632076680660248,0.20412415266037,0.111535504460335,3.83036923408508,1.0,2.91228413581848,0.0288675129413605,0.100000001490116,0.0721687823534012,1.0,0.0,1.0,32.6699981689453,3.01502966880798,0.079056940972805,268.029998779297,0.0,2.09597301483154,0.182246178388596,0.0583950057625771,0.0353553406894207,9.49444484710693,-0.0322024784982204,1.44792556762695,0.207735031843185
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,7.15731143951416,1.83673465251923,5.42447853088379,0.87791496515274,-0.274789959192276,2.27683997154236,1.02923774719238,0.804984450340271,12.0,0.0,5.18884658813477,0.0,2.00590062141418,2.00969266891479,3.0,0.0,0.0,50.9300003051758,6.84053421020508,1.13841998577118,515.049987792969,0.0,7.56757068634033,5.20491981506348,0.229506134986877,3.33132171630859,23.8581314086914,-0.193208903074265,7.19453144073486,6.78556060791016
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,1.2650591135025,7.51300716400146,1.88724064826965,5.0,0.169727668166161,1.39911377429962,2.16528463363647,0.789021730422974,24.2801055908203,1.0,9.48271465301514,0.408807784318924,1.17739188671112,0.23848395049572,0.0,15.3864774703979,0.0,46.5299987792969,6.9837646484375,0.0555555559694767,1101.0400390625,2.0,5.7443904876709,1.57439541816711,0.410672515630722,0.0789166688919067,31.0361614227295,-0.180446445941925,3.49818754196167,1.28462183475494
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.06290197372437,0.0,19.0100002288818,0.0,0.462910056114197,0.0,0.0278811901807785,0.0,10.7127532958984,-0.0112892696633935,0.0,0.0
InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.50889050960541,0.0,43.0099983215332,0.0,0.801783740520477,0.0,0.0441656224429607,0.0,10.7127532958984,-0.01770244166255,0.0,0.0
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.09583687782288,0.0,43.0099983215332,0.0,1.38873016834259,0.0,0.0293095912784338,0.0,46.2580909729004,-0.0118375355377793,0.0,0.0
InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,1.01169955730438,6.25,1.76062476634979,3.72889423370361,-0.00092504604253918,1.08660686016083,1.15082406997681,0.503806471824646,22.5710258483887,0.0,7.34785556793213,0.28986594080925,0.454462468624115,0.334931492805481,1.0,8.36483192443848,1.0,,5.3290376663208,0.0887164399027824,817.059997558594,0.0,3.93136715888977,0.805393815040588,0.340355277061462,0.0786565616726875,20.4033718109131,-0.151437699794769,2.61842560768127,1.00985062122345
InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,0.258594483137131,2.51999998092651,0.670121014118195,1.79999995231628,0.00362551980651915,0.318447262048721,0.577350258827209,0.115408346056938,3.33237051963806,0.0,3.37694931030273,0.0,0.262891709804535,0.16666667163372,0.0,5.11154460906982,0.0,26.0200004577637,2.61004233360291,0.0277777779847383,233.009994506836,0.0,1.91413795948029,0.28322646021843,0.0166525710374117,0.0438152849674225,8.35998821258545,-0.00609220378100872,1.04212951660156,0.335636228322983
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,0.0,2.25,0.0,4.0,0.0210432112216949,0.0,0.40824830532074,0.0,0.0,0.0,1.80209517478943,0.0,0.462910056114197,0.0,0.0,1.0,0.0,0.0,2.44203591346741,0.0,80.0199966430664,0.0,1.98872208595276,0.524890661239624,0.0941488593816757,0.0,20.4255065917969,-0.0215894691646099,0.98780071735382,0.0
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.496450453996658,5.36507940292358,1.20782077312469,3.5,-0.00412372127175331,0.82675552368164,0.98559856414795,0.312006711959839,12.9965543746948,0.0,6.48749780654907,0.158763229846954,0.328532844781876,0.284517794847488,0.0,12.3619976043701,0.0,61.2700004577637,4.62833309173584,0.0555555559694767,574.030029296875,0.0,3.24013328552246,0.447398453950882,0.147786676883698,0.054755475372076,16.4944458007812,-0.058946006000042,1.99590170383453,0.456324309110641
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,0.100263215601444,3.11111116409302,0.531606316566467,1.79999995231628,-0.00188819470349699,0.301961034536362,0.20412415266037,0.0632261782884598,3.66418385505676,,2.91228413581848,0.0151203069835901,0.096225045621395,0.0721687823534012,,3.96540641784668,0.0,17.0699996948242,2.43506097793579,0.0320750139653683,140.009994506836,0.0,1.5285347700119,0.150394827127457,0.137378633022308,0.0185185186564922,8.77446937561035,-0.0562431924045086,0.935655236244202,0.14158596098423
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%2C1-3H2,33.6108856201172,3.55265307426453,7.54607057571411,1.03198063373566,-0.167060121893883,4.97209644317627,2.72565174102783,2.70948314666748,155.065765380859,0.0,8.27232646942139,1.09570550918579,2.90192461013794,2.1923816204071,0.0,2.0800838470459,0.0,0.0,8.40200519561768,0.590085685253143,423.079986572266,1.63299322128296,8.62400817871094,10.8987169265747,0.390820860862732,2.27311015129089,79.7020263671875,-0.0220521669834852,9.730149269104,20.5641345977783
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%2C2-3H3,0.0,3.20000004768372,0.0707106813788414,3.0,-0.00616778479889035,0.0,0.288675129413605,0.0,1.33209192752838,0.0,1.92166829109192,0.0,0.15811388194561,0.0,0.0,1.0,0.0,32.5900001525879,1.98426699638367,0.0,166.020004272461,0.0,1.18882751464844,0.228824555873871,0.0238622296601534,0.0,7.13445711135864,0.00603731954470277,0.682377934455872,0.0707106813788414
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%29,0.506179809570312,4.13265323638916,1.08458745479584,2.84444451332092,-0.0777667835354805,0.531938850879669,0.78147441148758,0.323128581047058,17.113899230957,0.0,4.57215070724487,0.0703119933605194,0.283186197280884,0.184195280075073,0.0,4.24583578109741,0.0,84.8099975585938,3.92686486244202,0.0144337564706802,331.040008544922,0.0,2.66748070716858,0.347735911607742,0.214425042271614,0.0360260978341103,18.6221981048584,-0.158298835158348,1.46000862121582,0.562226474285126
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%2C1-6H3,1.647620677948,18.7438011169434,3.74768924713135,14.6049385070801,-0.315349072217941,2.65587759017944,1.5391491651535,1.55447995662689,50.454418182373,1.0,10.6761922836304,0.656019508838654,0.795037984848022,0.0,0.0,10.8426628112793,0.0,54.5699996948242,12.8788938522339,0.0,5429.0498046875,0.0,9.0019006729126,1.58600425720215,0.549830913543701,0.0,37.748291015625,-0.580230355262756,6.38438177108765,1.67810106277466
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.171958014369011,5.76000022888184,0.544130742549896,7.0,-0.0329196527600288,0.217594742774963,0.696923434734344,0.0920976400375366,9.66045951843262,1.0,3.87694931030273,0.0481125228106976,0.467173844575882,0.0,0.0,2.70160007476807,0.0,26.2999992370605,3.42992234230042,0.0,439.019989013672,0.0,2.5696587562561,0.279811501502991,0.273057341575623,0.0,11.5489377975464,-0.176942571997643,0.937087059020996,0.282820582389832
InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,39.0488357543945,2.77777767181396,6.67425060272217,0.87111109495163,-0.179445207118988,4.2209939956665,3.64054441452026,2.21372103691101,128.642578125,0.0,8.90010547637939,0.772060513496399,3.93717741966248,2.29086518287659,0.0,0.0,0.0,0.0,7.48723745346069,0.594636619091034,457.070007324219,6.08914184570312,9.32194328308105,13.6429405212402,0.346211612224579,2.39115405082703,70.9892730712891,-0.0114130768924952,9.7920207977295,23.1522674560547
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%2C1H2,29.7396392822266,3.17896270751953,7.46047782897949,0.998959422111511,-0.0686454325914383,5.9508228302002,2.80291223526001,4.23353624343872,124.881561279297,0.0,8.97211360931396,2.29388308525085,2.99182367324829,2.45943522453308,0.0,3.14734530448914,0.0,0.0,8.35483455657959,0.810432255268097,370.079986572266,0.0,9.29447555541992,10.2446041107178,0.342368513345718,2.47151970863342,79.7020263671875,-0.0140093760564923,9.79196166992188,17.654426574707
InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,1.20681965351105,3.2925169467926,1.79905605316162,1.33333337306976,0.00125647673849016,1.23806965351105,0.605498850345612,0.638793885707855,13.3323707580566,0.0,5.65248489379883,0.383959472179413,0.288675129413605,0.606913268566132,0.0,13.1604700088501,0.0,12.8900003433228,4.404700756073,0.127724334597588,420.010009765625,0.0,3.21616744995117,0.705341815948486,0.0349450334906578,0.159722223877907,13.3599882125854,-0.0155909238383174,2.41363930702209,1.06618571281433
InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,1.0321387052536,5.36507940292358,1.70614719390869,3.22560000419617,-0.00656332075595856,1.16762638092041,0.89516818523407,0.562440574169159,18.5676593780518,0.0,6.39532566070557,0.275334179401398,0.473445147275925,0.256364077329636,0.0,13.483832359314,0.0,20.2299995422363,5.14637756347656,0.0561312772333622,519.02001953125,0.0,3.87184524536133,0.725418746471405,0.0822494700551033,0.0777263268828392,23.4872226715088,-0.0272793807089329,2.51403856277466,0.890861690044403
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.466113746166229,3.40828394889832,0.853774070739746,1.99111115932465,0.0512384288012981,0.443124085664749,0.6910440325737,0.219724088907242,7.83064794540405,0.0,4.06383609771729,0.0253119710832834,0.308925569057465,0.184195280075073,0.0,5.85380077362061,0.0,35.25,3.1390814781189,0.0240562614053488,351.019989013672,0.0,2.24540448188782,0.464345902204514,0.1712396889925,0.0477660782635212,11.1344566345215,-0.0904800891876221,1.3852037191391,0.529958724975586
InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,0.0272165518254042,4.16666650772095,0.209353268146515,3.83999991416931,0.0497656837105751,0.0272165518254042,0.288675129413605,0.0,3.33209204673767,1.0,2.30209517478943,0.0,0.115470051765442,0.0,1.0,0.0,1.0,32.6699981689453,1.97666394710541,0.0,154.029998779297,0.0,1.05274713039398,0.113807119429111,0.243262007832527,0.0,8.49444484710693,-0.122406773269176,0.450156480073929,0.093883216381073
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,0.0,1.44000005722046,0.510310351848602,0.639999985694885,0.0,0.0,0.0,0.0,0.0,0.0,1.76776695251465,0.0,0.0,0.0,0.0,0.0,0.0,9.22999954223633,2.0773503780365,0.0,149.009994506836,0.0,1.31947922706604,0.0,0.168022021651268,0.0,5.77446889877319,-0.0895852074027061,0.82735025882721,0.0
InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,2.15956854820251,8.39273357391357,2.87698173522949,3.81944441795349,-0.0513858273625374,2.0102436542511,1.07653844356537,1.13316130638123,42.7606887817383,2.0,9.47519779205322,0.694051146507263,0.456542521715164,0.63146436214447,2.0,18.2539119720459,0.0,40.6199989318848,8.01674842834473,0.137000188231468,1519.0400390625,0.0,5.66599464416504,1.10123932361603,0.333959251642227,0.149133294820786,25.268913269043,-0.116292379796505,4.06157636642456,1.6854362487793
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%29,3.30403399467468,8.859375,3.4562087059021,5.43751811981201,-0.146365493535995,2.37260508537292,4.316565990448,1.50258469581604,63.9806175231934,5.0,14.2640657424927,0.851229310035706,1.50568604469299,0.469878643751144,0.0,18.0072765350342,0.0,166.960006713867,9.76341724395752,0.0661547183990479,1397.10998535156,0.0,8.00751972198486,2.41072583198547,0.606836438179016,0.158829405903816,47.3967666625977,-0.224177345633507,5.21145153045654,2.79015517234802
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%29,0.425063639879227,5.02422142028809,1.02552545070648,3.32409977912903,-0.118189662694931,0.456179112195969,1.04433107376099,0.225328728556633,16.5437164306641,1.0,5.57005214691162,0.0981440246105194,0.425910323858261,0.243120849132538,1.0,1.31037068367004,1.59054148197174,17.0699996948242,3.95189094543457,0.0558150969445705,573.070007324219,0.0,2.96202850341797,0.543313920497894,0.41605669260025,0.0539997443556786,15.9343976974487,-0.17573007941246,1.61036562919617,0.594139099121094
InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,0.402675300836563,4.88888883590698,0.937170565128326,2.77777767181396,0.0191010106354952,0.545987129211426,0.606493055820465,0.269775480031967,10.9962759017944,0.0,4.57458591461182,0.13450999557972,0.238802030682564,0.107038088142872,0.0,8.42163562774658,0.0,29.4599990844727,3.7221953868866,0.0277777779847383,444.019989013672,0.0,2.45369935035706,0.495079547166824,0.235021412372589,0.027377737686038,13.5489377975464,-0.123096518218517,1.68058359622955,0.491834759712219
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%29,0.666209399700165,7.34999990463257,1.30994391441345,5.26446294784546,0.006625821813941,0.852125883102417,1.01474142074585,0.436431765556335,19.3254795074463,1.0,6.52986717224121,0.211846768856049,0.540890634059906,0.107038088142872,0.0,8.42557334899902,0.0,53.1599998474121,5.42597389221191,0.0277777779847383,985.039978027344,0.0,3.92863917350769,0.599646627902985,0.240192621946335,0.0335307456552982,17.8544330596924,-0.121795050799847,2.10518312454224,0.650233328342438
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%2C1-2H3,1.18211340904236,12.3688888549805,2.53094530105591,7.42439746856689,0.398305952548981,1.64000129699707,0.666666686534882,0.97466778755188,30.9851036071777,0.0,9.20195770263672,0.5744309425354,0.321975260972977,0.312285453081131,0.0,11.9529457092285,0.0,46.1500015258789,8.99367046356201,0.0548540242016315,2473.05004882812,0.0,5.85506391525269,0.736499011516571,0.837394177913666,0.0733043998479843,27.8723449707031,-0.519023835659027,3.85796165466309,1.02304577827454
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%2C1-4H3,0.912182211875916,18.3673477172852,2.90082335472107,15.7526750564575,-0.0349373295903206,1.89997231960297,0.98559856414795,1.04085147380829,31.3209190368652,2.0,9.48250579833984,0.427991777658463,0.526099443435669,0.0,0.0,12.4563493728638,0.0,52.5999984741211,10.8788709640503,0.0,3839.0400390625,0.0,7.40613651275635,1.03025674819946,0.536209285259247,0.0,29.0978755950928,-0.334569275379181,5.05840015411377,1.02661406993866
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%2C1-2H3,1.42745113372803,5.10416650772095,1.71052324771881,2.83111119270325,-0.00530712259933352,1.18796277046204,1.27614235877991,0.627955734729767,16.3323707580566,0.0,7.05539989471436,0.329027146100998,0.622008442878723,0.350732952356339,0.0,15.0080585479736,0.0,52.0400009155273,5.30341815948486,0.0481125228106976,849.02001953125,0.0,4.14273452758789,1.2087961435318,0.0316393189132214,0.0999465584754944,16.7199764251709,-0.0131299579516053,2.87293410301208,1.19862878322601
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,0.0240562614053488,4.16666650772095,0.201184466481209,3.83999991416931,-0.0217447988688946,0.0589255653321743,0.288675129413605,0.0,3.33209204673767,1.0,2.30209517478943,0.0,0.0481125228106976,0.0,0.0,1.41421353816986,0.0,26.2999992370605,2.10095357894897,0.0,154.020004272461,0.0,0.956172466278076,0.0680413842201233,0.272876739501953,0.0,8.54893779754639,-0.183973640203476,0.453263133764267,0.0580769516527653
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.499412149190903,2.51999998092651,0.681525647640228,1.79999995231628,-0.00136178592219949,0.59917026758194,0.577350258827209,0.125988155603409,5.90347480773926,0.0,3.3650438785553,0.0,0.377964466810226,0.16666667163372,0.0,5.65685415267944,0.0,0.0,2.95526051521301,0.0277777779847383,88.0199966430664,0.0,2.30930733680725,0.436435788869858,0.0509229935705662,0.0629940778017044,23.4255065917969,-0.0152897946536541,1.30749583244324,0.344206035137177
InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,0.0,5.0,0.278838753700256,5.33333349227905,-0.000586941547226161,0.102062076330185,0.0,0.0,2.33237051963806,0.0,1.70710682868958,0.0,0.0,0.0,0.0,0.0,0.0,38.0499992370605,2.34933519363403,0.0,259.019989013672,0.0,1.30767750740051,0.0,0.0258236769586802,0.0,6.71997594833374,-0.00787865929305553,0.674667656421661,0.0
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,0.0248451996594667,2.34375,0.402544885873795,1.1851851940155,0.107042357325554,0.107501164078712,0.20412415266037,0.0248451996594667,2.66418385505676,0.0,2.55873084068298,0.0,0.0833333358168602,0.102062076330185,0.0,2.82842707633972,0.0,33.3699989318848,2.06494927406311,0.0277777779847383,127.019996643066,0.0,1.23747742176056,0.133492842316628,0.262317299842834,0.0124225998297334,8.54893779754639,-0.106095008552074,0.735937893390656,0.126366481184959
InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,0.212132036685944,7.11111116409302,0.759674251079559,5.53086423873901,0.304942548274994,0.300000011920929,0.20412415266037,0.0670820400118828,10.9925518035889,0.0,3.23205089569092,0.0,0.15811388194561,0.0,1.0,0.0,0.0,63.9300003051758,3.39736652374268,0.0,486.040008544922,0.0,2.01246118545532,0.335410207509995,0.370013624429703,0.0,12.6833953857422,-0.152977347373962,1.24868333339691,0.387170821428299
InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,0.0,6.0,0.429388910531998,6.0,0.164972424507141,0.231455028057098,0.0,0.131222665309906,6.90347480773926,0.0,2.06066012382507,0.0,0.0,0.0,0.0,0.0,0.0,9.22999954223633,3.18091773986816,0.0,154.029998779297,0.0,1.74626588821411,0.0,0.281933844089508,0.0,23.1999759674072,-0.113645315170288,0.751585185527802,0.0
InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,0.0,2.25,0.0,4.0,-0.0428490415215492,0.0,0.40824830532074,0.0,0.0,0.0,1.80209517478943,0.0,0.0456435456871986,0.0,0.0,0.0,0.0,53.310001373291,1.08597922325134,0.0,61.0299987792969,0.0,0.509276688098907,0.0456435456871986,0.259615421295166,0.0,6.90892601013184,-0.229266658425331,0.193349167704582,0.0
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,0.335171967744827,3.40828394889832,0.688795149326324,2.28571438789368,-0.00359321758151054,0.464182257652283,0.788675129413605,0.191982254385948,9.44629096984863,2.0,4.26396894454956,0.0202860198915005,0.300785630941391,0.131445854902267,0.0,5.65685415267944,0.0,34.1399993896484,2.97706913948059,0.0277777779847383,106.040000915527,0.0,2.16996240615845,0.408175408840179,0.082793116569519,0.043919637799263,19.6216793060303,-0.00583294266834855,1.28942108154297,0.335099399089813
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%29,2.08670425415039,5.78000020980835,2.31329822540283,2.49215793609619,-0.0747206136584282,1.50150609016418,1.23125290870667,0.722434997558594,37.0965042114258,0.0,8.22828578948975,0.418590992689133,0.4915931224823,0.541706025600433,0.0,12.3981561660767,0.0,65.1800003051758,5.91300821304321,0.111510708928108,747.039978027344,0.0,4.28967475891113,1.21802508831024,0.301696985960007,0.0945532098412514,21.268913269043,-0.235018447041512,3.18034100532532,1.87801253795624
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,1.00145995616913,3.3950617313385,1.35858237743378,1.5625,0.00240391958504915,0.871011316776276,0.743570029735565,0.386894524097443,12.9971113204956,0.0,5.14408445358276,0.200391709804535,0.311004221439362,0.310875236988068,0.0,11.106315612793,0.0,52.0400009155273,3.81538414955139,0.0481125228106976,397.019989013672,0.0,2.78960061073303,0.681285560131073,0.030766174197197,0.0796118155121803,12.7199764251709,-0.00985705945640802,1.98952960968018,0.897791862487793
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%29,0.737662374973297,6.25,1.73439431190491,3.48444437980652,0.266496360301971,0.934232831001282,1.03745746612549,0.554020643234253,28.0518188476562,2.0,7.15861511230469,0.299924612045288,0.35037836432457,0.474854648113251,0.0,6.06319618225098,0.458566069602966,144.710006713867,5.20305967330933,0.111281804740429,304.089996337891,0.0,3.64736795425415,0.644113481044769,0.490651518106461,0.113859154284,27.6655807495117,-0.26998382806778,2.49326467514038,0.842595636844635
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%29,1.01459801197052,7.13580226898193,2.15783953666687,5.11999988555908,0.321773022413254,1.25642240047455,1.56294882297516,0.727217972278595,25.8980331420898,2.0,8.4978551864624,0.359160959720612,0.586748540401459,0.368390560150146,2.0,7.64750289916992,0.872871577739716,,6.06146907806396,0.0500000007450581,954.080017089844,0.0,4.61840295791626,0.796075522899628,0.753251075744629,0.0781284347176552,23.5378284454346,-0.441086739301682,2.9039888381958,1.12242066860199
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%29,0.544049918651581,5.77777767181396,1.07918167114258,3.96000003814697,0.0125794867053628,0.628866016864777,1.01474142074585,0.280694365501404,16.8548202514648,0.0,5.83466577529907,0.139237225055695,0.316794484853745,0.164266422390938,0.0,7.18844223022461,0.0,67.8399963378906,4.39743566513062,0.0240562614053488,602.039978027344,0.0,2.81415867805481,0.435097366571426,0.29498416185379,0.0344681032001972,16.268913269043,-0.144952550530434,1.58411419391632,0.557734251022339
InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,0.298112750053406,2.72222232818604,0.572996973991394,1.70414197444916,-0.000209629492019303,0.32458508014679,0.760079681873322,0.0909610167145729,5.02445030212402,0.0,3.87279200553894,0.00621129991486669,0.244108095765114,0.20412415266037,0.0,5.85380077362061,0.0,72.2699966430664,2.53899097442627,0.0240562614053488,217.029998779297,0.0,1.81825315952301,0.342518478631973,0.09298737347126,0.0385360643267632,10.4944448471069,-0.0189520716667175,1.05158722400665,0.306271016597748
InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,0.357420712709427,2.55999994277954,0.885225236415863,1.24099719524384,-0.0559304244816303,0.499630033969879,0.622008442878723,0.21403905749321,7.77074480056763,0.0,4.36928701400757,0.0907282754778862,0.192386731505394,0.330230087041855,0.0,6.89817905426025,0.0,0.0,2.94723916053772,0.0580769516527653,199.029998779297,0.0,2.03756427764893,0.343271672725677,0.358482718467712,0.058547168970108,12.3234071731567,-0.242228090763092,1.35615253448486,0.418364018201828
InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,0.54393869638443,3.80622839927673,1.23458707332611,1.85950410366058,0.0111519182100892,0.725934505462646,0.537457466125488,0.385899424552917,10.9962759017944,0.0,4.91881608963013,0.20709490776062,0.235702261328697,0.310301214456558,0.0,8.83114051818848,0.0,18.4599990844727,3.8936824798584,0.0580769516527653,397.019989013672,0.0,2.68041300773621,0.457979053258896,0.304060280323029,0.0647992268204689,13.5489377975464,-0.235097572207451,1.81702029705048,0.592117011547089
InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,2.30330276489258,4.296875,3.88431334495544,2.49307489395142,0.0242553763091564,1.76038193702698,1.46423423290253,1.07954955101013,13.519003868103,2.0,8.35203170776367,0.621914625167847,1.1253889799118,0.244929805397987,0.0,5.85380077362061,0.0,69.3899993896484,9.11863040924072,0.0735306888818741,268.049987792969,0.0,6.98641395568848,1.77220225334167,0.229153513908386,0.0750136449933052,15.0433835983276,-0.0825120359659195,5.09321546554565,2.76216554641724
InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,0.679712653160095,3.1640625,1.20779895782471,1.60000002384186,-0.000175877154106274,0.829344630241394,0.622008442878723,0.363746374845505,8.33237075805664,0.0,4.72284078598022,0.17153961956501,0.262891709804535,0.282117545604706,0.0,10.6178750991821,0.0,26.0200004577637,3.60405921936035,0.0518340393900871,331.010009765625,0.0,2.60658812522888,0.482122391462326,0.0153828430920839,0.0737416818737984,11.3599882125854,-0.00503009604290128,1.773521900177,0.609116733074188
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InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,1.45897471904755,9.62975788116455,2.9847207069397,5.7619047164917,0.0597036592662334,2.08001637458801,1.22850155830383,1.14152884483337,28.5751724243164,1.0,10.1070346832275,0.729446649551392,0.546148478984833,0.297409504652023,2.0,13.3651676177979,0.63245552778244,51.3800010681152,8.39325332641602,0.102622978389263,1752.05004882812,0.0,6.05024814605713,1.15266513824463,0.433755367994308,0.0958543494343758,27.3564777374268,-0.216624513268471,4.38994264602661,1.40609633922577
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%2C1H3,2.25187015533447,4.34911251068115,2.41198134422302,1.76454293727875,0.00149461149703711,1.72691679000854,0.969088971614838,0.989876449108124,23.6647415161133,0.0,6.93020248413086,0.592015862464905,0.448718994855881,0.731359124183655,0.0,16.0852966308594,0.0,,5.57460737228394,0.136147990822792,784.02001953125,0.0,4.03799438476562,1.10366296768188,0.0798927396535873,0.220315843820572,16.7199764251709,-0.0383247584104538,3.11265015602112,1.78581929206848
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%29,0.69110518693924,5.55765581130981,1.20938873291016,4.42361116409302,0.208081766963005,0.58836030960083,2.4018611907959,0.298830062150955,23.6017208099365,3.0,7.57924890518188,0.16577160358429,0.483709126710892,0.322104275226593,0.0,2.94168281555176,0.81649661064148,,4.55964946746826,0.0621898733079433,489.100006103516,0.0,3.20646286010742,0.720089793205261,0.675445020198822,0.0674257501959801,27.3771915435791,-0.517523109912872,1.92536985874176,0.86339420080185
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%29,3.11953163146973,9.87128162384033,3.36330151557922,5.38903045654297,-0.0242920722812414,2.37065768241882,2.27563285827637,1.20155489444733,62.662036895752,2.0,12.4878435134888,0.686477243900299,0.962798416614532,0.422605067491531,0.0,17.8811626434326,0.0,116.419998168945,8.94531059265137,0.0709505453705788,1548.07995605469,0.0,6.93182516098022,1.79032766819,0.726965606212616,0.132178902626038,40.719554901123,-0.352679580450058,4.77017259597778,2.40507578849792
InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,1.37304413318634,9.20918369293213,2.01282811164856,7.70511293411255,0.0938657894730568,1.16123831272125,2.29183745384216,0.648410320281982,35.0936393737793,1.0,9.24929904937744,0.389376282691956,1.62704074382782,0.100592233240604,0.0,7.09485530853271,0.0,63.9700012207031,7.93791484832764,0.0277777779847383,1516.06005859375,2.37841415405273,6.55531740188599,1.62727224826813,0.528229415416718,0.0252291187644005,37.9383811950684,-0.349520891904831,3.33365607261658,1.62129259109497
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%29,0.0,5.78000020980835,0.0577350258827209,2.74122548103333,-0.0619625598192215,0.0,0.288675129413605,0.0,39.8300857543945,2.0,1.92166829109192,0.0,0.141421362757683,0.0,1.0,4.65844440460205,2.17434787750244,32.6699981689453,1.85312235355377,0.0,814.099975585938,0.0,1.05552649497986,0.199156388640404,0.532035827636719,0.0,29.1966075897217,-0.372045367956161,0.597033798694611,0.0577350258827209
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.119434997439384,3.11111116409302,0.589121699333191,1.79999995231628,0.0,0.335167527198792,0.20412415266037,0.0823979601264,3.0,0.0,2.91228413581848,0.0261891391128302,0.096225045621395,0.0721687823534012,0.0,3.96540641784668,0.0,0.0,2.60760712623596,0.0320750139653683,200.0,0.0,1.6148077249527,0.179152488708496,0.0,0.0185185186564922,8.0,0.0,1.03527474403381,0.174792468547821
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,1.33333337306976,0.0,,0.0,0.0,0.577350258827209,0.0,0.0,2.0,1.73205077648163,0.0,0.0745356008410454,0.0,0.0,0.0,0.0,34.1399993896484,0.8123619556427,0.0,24.0300006866455,0.0,0.439683973789215,0.0,0.087612047791481,0.0,5.90892601013184,-0.00135040213353932,0.0,0.0
InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,0.710414528846741,5.55765581130981,1.69454097747803,3.02972650527954,0.015651723369956,0.873986423015594,1.03745746612549,0.527350664138794,27.6612510681152,2.0,6.80506134033203,0.27908980846405,0.335922211408615,0.474854648113251,0.0,6.43187379837036,0.338061690330505,132.679992675781,4.95305967330933,0.107108667492867,244.080001831055,0.0,3.49143624305725,0.638012588024139,0.50411731004715,0.114507332444191,26.3055934906006,-0.326386094093323,2.43306875228882,0.831232190132141
InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,0.0,3.0,0.0,4.0,-0.000451017724117264,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,38.0499992370605,1.34933531284332,0.0,109.019996643066,0.0,0.557677507400513,0.0,0.0258971359580755,0.0,4.71997594833374,-0.0077446112409234,0.20412415266037,0.0
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.517970085144043,2.72222232818604,0.679777145385742,1.70414197444916,-0.00374627718701959,0.447884202003479,0.760079681873322,0.123998917639256,6.64409589767456,0.0,3.87279200553894,0.0157485194504261,0.343221783638,0.20412415266037,0.0,5.85380077362061,0.0,52.0400009155273,2.88233089447021,0.0240562614053488,184.029998779297,0.0,2.18815040588379,0.571411728858948,0.0609119385480881,0.0550550147891045,17.4327297210693,-0.0117154391482472,1.3642612695694,0.458181768655777
InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,0.230193644762039,9.09090900421143,0.941751778125763,7.43801641464233,0.230953961610794,0.543282866477966,0.20412415266037,0.255511283874512,20.9097862243652,0.0,3.93915748596191,0.142036244273186,0.117851130664349,0.0,0.0,2.80488777160645,0.0,27.6900005340576,4.9009256362915,0.0,352.059997558594,0.0,2.51223731040955,0.179558381438255,0.694509625434875,0.0,37.4616661071777,-0.488427400588989,1.495081782341,0.250215739011765
InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,0.360471665859222,4.13265323638916,0.773613035678864,3.26530623435974,-0.00768641661852598,0.514938712120056,0.901047587394714,0.188523501157761,9.16273975372314,0.0,4.75544691085815,0.0761425420641899,0.305901706218719,0.142258897423744,0.0,6.29469060897827,0.0,56.1100006103516,3.29497408866882,0.0277777779847383,331.029998779297,0.0,2.33963227272034,0.358292639255524,0.139927044510841,0.0416666679084301,12.4944448471069,-0.117422834038734,1.31430613994598,0.347525507211685
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%2C1H3,0.545248508453369,6.80529308319092,1.37216150760651,4.0,-0.00147466454654932,0.859252214431763,0.810617208480835,0.325603753328323,18.2150402069092,0.0,6.90607595443726,0.1608045399189,0.291330099105835,0.236435204744339,0.0,9.66111278533936,0.0,59.9700012207031,5.19697856903076,0.0561312772333622,689.039978027344,0.0,3.4618022441864,0.519709348678589,0.239372387528419,0.0488124862313271,18.8544330596924,-0.0838342383503914,2.25419449806213,0.570058226585388
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0,4.0,0.262445330619812,4.0,-0.0687064453959465,0.0,0.0,0.0,8.71275329589844,0.0,1.35355341434479,0.0,0.0,0.0,0.0,0.0,0.0,9.22999954223633,2.18091773986816,0.0,44.0299987792969,0.0,0.858777821063995,0.0,0.28129854798317,0.0,21.1999759674072,-0.241093024611473,0.462910056114197,0.0
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.180872112512589,4.0,0.586622178554535,2.28571438789368,0.0307378731667995,0.307913690805435,0.402368932962418,0.0854465588927269,8.49511051177979,1.0,3.78362226486206,0.034988209605217,0.134364366531372,0.0589255653321743,0.0,4.29827976226807,0.0,68.0100021362305,2.75321388244629,0.0248451996594667,199.039993286133,0.0,1.70935046672821,0.260300755500793,0.230345711112022,0.0124225998297334,11.8544330596924,-0.109142914414406,1.07360363006592,0.250304788351059
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%2C1-3H3,2.39179992675781,12.0,3.34842014312744,6.76000022888184,0.134300261735916,2.30556273460388,1.35956633090973,1.23510336875916,44.1624603271484,0.0,11.5511894226074,0.767329394817352,0.78515750169754,0.22488921880722,1.0,29.4478054046631,0.0,12.4700002670288,9.9068489074707,0.0919278040528297,2725.02001953125,0.0,7.11527252197266,1.40484130382538,0.246040821075439,0.0573041327297688,29.1344566345215,-0.140002518892288,4.7902660369873,1.96607422828674
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,1.75,0.0,2.22222232818604,0.109680347144604,0.0,2.5,0.0,0.0,0.0,4.5,0.0,3.38643431663513,0.0,0.0,0.0,0.0,0.0,3.65168023109436,0.0,7.05999994277954,0.0,5.55798292160034,6.56038331985474,0.292480915784836,0.0,54.2765197753906,-0.109680347144604,2.89285707473755,2.47959184646606
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%29,0.891325294971466,5.55765581130981,1.85767018795013,3.02972650527954,-0.0191033855080605,1.09794175624847,1.03745746612549,0.638539612293243,22.6650505065918,2.0,6.76628255844116,0.343377232551575,0.396617084741592,0.323895931243896,0.0,9.28654956817627,0.288675129413605,125.0,5.25416564941406,0.106834717094898,601.070007324219,0.0,3.84432291984558,0.784009456634521,0.174915611743927,0.114541046321392,25.1166439056396,-0.098772220313549,2.77505731582642,0.959335803985596
InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,1.09223628044128,5.10416650772095,1.50863575935364,2.83111119270325,0.0145832905545831,1.04163086414337,1.27614235877991,0.531730711460114,16.9971122741699,0.0,7.05539989471436,0.264090657234192,0.5,0.350732952356339,0.0,15.0080585479736,0.0,104.080001831055,4.88076829910278,0.0481125228106976,721.039978027344,0.0,3.6873927116394,0.936467051506042,0.0679397881031036,0.0796118155121803,17.4399528503418,-0.0140925543382764,2.50690865516663,0.945904433727264
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,1.33333337306976,0.0,,0.0,0.0,0.577350258827209,0.0,0.0,0.0,1.73205077648163,0.0,1.4578629732132,0.0,0.0,0.0,0.0,0.0,2.4432008266449,0.0,4.03000020980835,0.0,3.31373596191406,0.0,0.129209727048874,0.0,62.6835975646973,-0.09635528922081,0.0,0.0
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,0.345112711191177,4.13265323638916,0.780607521533966,2.21453285217285,-0.027259599417448,0.431488394737244,0.636082768440247,0.127702206373215,14.5417680740356,2.0,4.36065673828125,0.0480379872024059,0.160743087530136,0.107038088142872,0.0,4.29827976226807,0.0,43.3699989318848,3.02847790718079,0.0277777779847383,214.039993286133,0.0,1.92895865440369,0.347062289714813,0.21725906431675,0.0237628296017647,13.6833953857422,-0.0755610838532448,1.28186655044556,0.409329682588577
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.233439296483994,3.23966932296753,0.666426181793213,1.70414197444916,0.0456021428108215,0.342146188020706,0.402368932962418,0.0970777943730354,5.66446256637573,0.0,3.43006896972656,0.0292277447879314,0.142258897423744,0.142258897423744,0.0,4.29827976226807,0.0,35.25,2.72839784622192,0.0277777779847383,252.020004272461,0.0,1.74195027351379,0.291233360767365,0.170042678713799,0.027377737686038,10.1344566345215,-0.089079923927784,1.13892531394958,0.317625373601913
InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,0.260942578315735,4.13265323638916,0.709029912948608,2.5,0.00728851510211825,0.423959404230118,0.70412415266037,0.184192270040512,9.82692337036133,1.0,4.43307065963745,0.0603795535862446,0.212310209870338,0.107038088142872,0.0,7.06555128097534,0.0,75.3499984741211,3.0377733707428,0.0277777779847383,251.039993286133,0.0,2.02684044837952,0.364555716514587,0.209689497947693,0.0277777779847383,13.2689142227173,-0.110353417694569,1.29851746559143,0.320082038640976
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,0.0,1.0,0.0,,0.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,2.91572594642639,0.0,0.0,0.0,0.0,0.0,2.26778674125671,0.0,4.03999996185303,0.0,3.85714292526245,0.0,0.175556600093842,0.0,35.8510131835938,-0.140445277094841,0.0,0.0
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,0.0,2.22222232818604,0.439826399087906,1.33333337306976,0.181732878088951,0.25,0.0,0.0,0.0,0.0,2.12132024765015,0.0,0.0,0.0,0.0,0.0,0.0,18.4599990844727,2.15470051765442,0.0416666679084301,166.020004272461,0.0,1.22474491596222,0.0,0.363465756177902,0.0,7.54893827438354,-0.181732878088951,0.744016945362091,0.0
InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,1.29132580757141,9.474609375,2.60223650932312,6.09418296813965,-0.0251564923673868,1.63662099838257,1.60959541797638,1.02842080593109,43.0879402160645,2.0,9.87381267547607,0.607528865337372,0.593818306922913,0.182469829916954,0.0,19.1938896179199,0.0,,7.9229507446289,0.020833333954215,1610.05004882812,0.0,5.86755847930908,0.95694124698639,0.50238025188446,0.0410786978900433,26.8723449707031,-0.221480742096901,3.8482723236084,1.20248794555664
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,1.53364551067352,5.10416650772095,1.7744802236557,2.83111119270325,0.0187403708696365,1.23432004451752,1.27614235877991,0.65843939781189,24.1393203735352,0.0,7.05539989471436,0.351151168346405,0.660660147666931,0.350732952356339,0.0,15.0080585479736,0.0,52.0400009155273,5.43731164932251,0.0481125228106976,489.040008544922,0.0,4.28698444366455,1.29506874084473,0.0893483683466911,0.106388509273529,32.1454849243164,-0.0188184101134539,2.98888921737671,1.27869057655334
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%29,3.32194495201111,3.78559994697571,3.3086109161377,1.6457142829895,-0.0502743944525719,2.57244825363159,1.09929239749908,1.60819208621979,19.3570995330811,0.0,6.81375741958618,1.0239018201828,0.696422219276428,0.713029801845551,1.0,9.28120708465576,1.0,53.7000007629395,6.112717628479,0.20159113407135,1159.0400390625,0.0,5.18173933029175,1.55711317062378,0.229020684957504,0.365496009588242,16.4399528503418,-0.166849657893181,4.12279510498047,2.4375958442688
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,3.02507972717285,5.81717443466187,3.50982856750488,2.42346930503845,0.0,2.68677544593811,1.21099770069122,1.63824319839478,34.0,0.0,9.89075660705566,1.10563778877258,0.622008442878723,0.671063303947449,0.0,33.9523429870605,0.0,0.0,7.63076829910278,0.118055552244186,1138.0,0.0,5.8678765296936,1.53096485137939,0.0,0.20096743106842,22.0,0.0,4.60851097106934,2.2973108291626
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,1.33333337306976,0.0,,0.0,0.0,0.577350258827209,0.0,0.0,0.0,1.73205077648163,0.0,2.5250928401947,0.0,0.0,0.0,0.0,0.0,2.92244052886963,0.0,4.03000020980835,0.0,4.79835081100464,0.0,0.113729648292065,0.0,98.2289352416992,-0.084744393825531,0.0,0.0
InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,2.10549235343933,4.83555555343628,2.20604062080383,1.98347103595734,-0.104478187859058,1.50037264823914,1.35069239139557,0.82978481054306,38.8624114990234,2.0,8.01701831817627,0.478003054857254,0.500499069690704,0.462436646223068,0.0,16.0331611633301,0.0,74.5999984741211,5.34349584579468,0.0637375190854073,478.040008544922,0.0,4.05764627456665,1.15068924427032,0.366812855005264,0.116054050624371,21.0978755950928,-0.0878835543990135,3.02830338478088,1.68299055099487
InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,0.0,5.0,0.0596284791827202,5.33333349227905,0.114162385463715,0.0133333336561918,0.0,0.0,2.66418385505676,0.0,1.70710682868958,0.0,0.0,0.0,0.0,0.0,0.0,65.1800003051758,1.23279559612274,0.0,51.0400009155273,0.0,0.461880207061768,0.0,0.233150854706764,0.0,8.26891422271729,-0.140805423259735,0.169946223497391,0.0
InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,1.30079197883606,7.31985712051392,2.01914501190186,4.25,0.0107605876401067,1.24741947650909,1.52578341960907,0.748991012573242,24.9971122741699,0.0,8.69686985015869,0.458151817321777,0.8254514336586,0.19245009124279,2.0,15.6241292953491,0.0,30.3299999237061,6.62880229949951,0.0555555559694767,1384.03002929688,0.0,5.25760221481323,1.4901270866394,0.196440890431404,0.0526229776442051,21.079963684082,-0.121314816176891,3.34475517272949,1.38528668880463
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%29,0.347315818071365,5.671875,0.970399975776672,4.15224933624268,-0.00526176439598203,0.568886876106262,0.81649661064148,0.235598087310791,13.1624612808228,0.0,5.30497550964355,0.141670480370522,0.242576986551285,0.117851130664349,0.0,6.74402570724487,0.0,41.8199996948242,4.19209384918213,0.0277777779847383,520.030029296875,0.0,2.58593082427979,0.300014048814774,0.27417328953743,0.0237628296017647,14.9089260101318,-0.143512085080147,1.43862783908844,0.388213247060776
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%29,2.80166482925415,3.78559994697571,2.86462330818176,1.6457142829895,-0.0541762560606003,1.92973959445953,1.10490465164185,1.16914987564087,21.7170867919922,0.0,6.83538341522217,0.652275443077087,0.624633312225342,0.691662490367889,0.0,10.8581981658936,0.0,,5.44919443130493,0.163430035114288,814.030029296875,0.0,4.47955465316772,1.37471485137939,0.134582966566086,0.286269396543503,16.079963684082,-0.0549320131540298,3.45891118049622,2.31747794151306
InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,0.0304290316998959,4.16666650772095,0.310903519392014,3.83999991416931,-0.013542870990932,0.0527046285569668,0.288675129413605,0.0,3.49827718734741,1.0,2.30209517478943,0.0,0.105409257113934,0.0,1.0,0.0,0.0,46.3300018310547,2.27543449401855,0.0,214.029998779297,0.0,1.34323561191559,0.117568746209145,0.191603675484657,0.0,8.49444484710693,-0.126738503575325,0.61719936132431,0.104964628815651
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%29,0.335009455680847,5.55765581130981,1.13094091415405,3.49519896507263,0.0737346485257149,0.561413705348969,1.1969233751297,0.282019346952438,16.6572933197021,2.0,7.04477453231812,0.143174961209297,0.292378187179565,0.385379761457443,0.0,6.47436809539795,0.28571429848671,116.099998474121,4.34862756729126,0.0665981099009514,385.079986572266,0.0,2.96327424049377,0.427911877632141,0.384612798690796,0.0508730337023735,20.5378284454346,-0.223581165075302,1.82003450393677,0.467215806245804
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,0.316126346588135,2.51999998092651,0.588768482208252,1.79999995231628,-0.0010634494246915,0.440440118312836,0.577350258827209,0.095069095492363,4.11792278289795,,3.3650438785553,0.0,0.285207271575928,0.16666667163372,,5.65685415267944,0.0,26.0200004577637,2.67698907852173,0.0277777779847383,140.020004272461,0.0,1.98798704147339,0.329329013824463,0.0410009883344173,0.0475345477461815,16.0727424621582,-0.0123502882197499,1.12198138237,0.259733587503433
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%29,2.1419529914856,7.05078125,2.42661547660828,4.48753452301025,-0.0321527756750584,1.357297539711,2.55978560447693,0.848384916782379,50.9665107727051,3.0,9.81699085235596,0.414886564016342,0.922211050987244,0.226860836148262,0.0,11.0896501541138,0.0,131.009994506836,6.89382648468018,0.0486111119389534,669.090026855469,0.0,5.37824773788452,1.59498012065887,0.647244513034821,0.0764097943902016,39.4328269958496,-0.251453310251236,3.54459095001221,2.07565832138062
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%29,0.817220211029053,7.85204076766968,1.63689124584198,5.37890625,0.0260024257004261,1.06548058986664,1.50754058361053,0.456870913505554,23.8792247772217,1.0,8.74923896789551,0.234230920672417,0.548010885715485,0.302046418190002,0.0,12.8350505828857,0.0,74.0500030517578,6.13155937194824,0.0518340393900871,916.049987792969,0.0,4.40067672729492,0.708948850631714,0.322217762470245,0.0709469616413116,22.6289024353027,-0.109046876430511,2.57810139656067,0.785671353340149
InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,0.166346549987793,4.79289960861206,0.658139884471893,3.78698229789734,0.0172431971877813,0.42172384262085,0.61237245798111,0.132371261715889,7.83064794540405,0.0,4.47523307800293,0.0579060614109039,0.183333337306976,0.0721687823534012,0.0,3.58146524429321,0.0,44.6199989318848,3.33150410652161,0.0320750139653683,331.029998779297,0.0,2.13684582710266,0.183492839336395,0.113381020724773,0.0160375069826841,12.4944448471069,-0.0412385948002338,1.12059366703033,0.170000374317169
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,5.0,0.377964466810226,5.33333349227905,0.0264205373823643,0.214285716414452,0.0,0.0,5.90347480773926,0.0,1.70710682868958,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.7533974647522,0.0,91.0199966430664,0.0,1.39722466468811,0.0,0.0981695801019669,0.0,21.4255065917969,-0.0503204874694347,0.701189160346985,0.0
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.12663833796978,3.23966932296753,0.549710214138031,2.0,-0.0120759401470423,0.312413334846497,0.5,0.0692608058452606,6.49455308914185,,3.6421070098877,0.0234242789447308,0.111803397536278,0.0589255653321743,,3.04182171821594,0.0,34.1399993896484,2.49943876266479,0.0320750139653683,124.029998779297,0.0,1.59265899658203,0.189957499504089,0.0571355521678925,0.0143443830311298,10.9089260101318,0.000768145197071135,0.967012107372284,0.16965363919735
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,1.17672204971313,2.93877553939819,1.35156226158142,1.75,-0.0263081453740597,0.493614852428436,0.952529728412628,0.306730449199677,36.3255653381348,,4.39026069641113,0.0211288556456566,0.572210788726807,0.222222223877907,,5.11154460906982,0.0,20.2299995422363,3.57914757728577,0.020833333954215,79.0400009155273,0.0,2.9688777923584,0.854016959667206,0.150273352861404,0.0801852867007256,33.9127311706543,-0.0175785459578037,1.77611458301544,1.26715743541718
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.0,2.22222232818604,0.0,3.0,0.0448405742645264,0.0,0.666666686534882,0.0,0.0,0.0,2.48803377151489,0.0,0.642857134342194,0.0,0.0,0.0,0.0,0.0,2.51778674125671,0.0,5.03999996185303,0.0,2.41960763931274,1.4578629732132,0.134521722793579,0.0,36.8510131835938,-0.0448405742645264,1.28571426868439,0.0
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,0.0,1.0,0.0,,0.0,0.0,2.0,0.0,0.0,0.0,3.0,0.0,1.17082035541534,0.0,0.0,0.0,0.0,20.2299995422363,1.72360682487488,0.0,176.009994506836,3.0,2.17082047462463,0.0,0.0706992447376251,0.0,5.77446889877319,-0.0160443913191557,0.0,0.0
InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,2.20566248893738,4.83555555343628,1.9515814781189,3.32179927825928,0.15294186770916,1.29303812980652,2.87827062606812,0.654129087924957,28.8032245635986,1.0,8.92741012573242,0.438279777765274,2.25885272026062,0.611966192722321,0.0,8.66465663909912,0.0,46.5299987792969,6.3803915977478,0.363080412149429,783.049987792969,1.41421353816986,6.54668951034546,2.33361291885376,0.428459763526917,0.332137167453766,35.7489128112793,-0.172083809971809,3.6277871131897,2.13516902923584
InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,0.0,1.0,0.0833333358168602,0.444444447755814,-0.0431030578911304,0.0,0.288675129413605,0.0,0.0,1.0,2.03607535362244,0.0,0.0589255653321743,0.0,0.0,1.41421353816986,0.0,26.2999992370605,1.55047678947449,0.0,61.0200004577637,0.0,0.970470190048218,0.0833333358168602,0.279180258512497,0.0,6.54893827438354,-0.147235631942749,0.569235920906067,0.0
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,6.02814149856567,5.75,4.19048261642456,2.19809699058533,0.0280036497861147,3.11902236938477,2.37026929855347,2.11770963668823,56.5798225402832,2.0,11.0792541503906,1.3911064863205,1.10323464870453,2.27339005470276,1.0,6.89236164093018,0.333333343267441,59.939998626709,7.63234901428223,0.58327841758728,1473.08996582031,0.63245552778244,6.44536304473877,2.75357437133789,0.850003778934479,0.980404198169708,29.3122978210449,-0.452351659536362,5.30238199234009,4.53292608261108
InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,2.08707451820374,7.30246925354004,2.50234699249268,5.5844874382019,-0.0442922785878181,1.01769816875458,1.30215513706207,0.536179959774017,36.3380279541016,1.0,6.13343811035156,0.455838233232498,0.934191823005676,0.0,1.0,2.78708958625793,0.0,45.6100006103516,6.59575653076172,0.0,751.049987792969,0.0,5.33560943603516,1.73027491569519,0.270436882972717,0.0,37.6877174377441,-0.176664143800735,3.46485090255737,2.7196581363678
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%29,2.3294997215271,8.0222225189209,3.10524916648865,5.28979587554932,-0.148052766919136,2.03520154953003,1.69999074935913,1.23654365539551,42.5695838928223,1.0,9.27861309051514,0.73370498418808,0.885725677013397,0.348461717367172,0.0,10.0409135818481,0.0,99.0199966430664,8.07812786102295,0.0535190440714359,1180.06994628906,0.0,6.46521902084351,1.56612730026245,0.461895674467087,0.141539007425308,37.469409942627,-0.270260214805603,4.48858690261841,2.05324554443359
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InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,2.88943338394165,6.07438039779663,4.28214693069458,3.76923084259033,-0.377963572740555,2.86309313774109,1.53326976299286,2.40738558769226,33.4333229064941,1.0,6.53948402404785,1.74768614768982,2.52608823776245,0.300349175930023,1.0,0.81649661064148,1.0,,9.28397274017334,0.120451420545578,601.099975585938,0.0,10.0856027603149,4.84628915786743,0.716129004955292,0.159559890627861,43.8515243530273,-0.558658480644226,8.24663734436035,4.73431158065796
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InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.0786290466785431,2.51999998092651,0.33919283747673,1.79999995231628,-0.158524662256241,0.162909939885139,0.577350258827209,0.0372678004205227,4.66002702713013,0.0,3.37694931030273,0.0,0.102456383407116,0.16666667163372,0.0,2.14913988113403,0.0,66.2399978637695,1.99824130535126,0.0166666675359011,88.0400009155273,0.0,1.21483957767487,0.110381416976452,0.276294201612473,0.01490711979568,10.2689142227173,-0.232659354805946,0.628162145614624,0.108120687305927
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InChI%3D1S%2FC3H10N2%2Fc1-2-3-5-4%2Fh5H%2C2-4H2%2C1H3,0.0,4.0,0.144337564706802,4.0,-0.000597664329688996,0.0,0.0,0.0,1.16618525981903,0.0,1.35355341434479,0.0,0.0,0.0,0.0,0.0,0.0,38.0499992370605,1.84933531284332,0.0,176.020004272461,0.0,0.95412415266037,0.0,0.0258238483220339,0.0,5.71997594833374,-0.00787768792361021,0.394337564706802,0.0
InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,1.66931140422821,10.3469390869141,2.77875185012817,6.49750089645386,-0.258172333240509,1.82762670516968,2.51230525970459,0.970848202705383,50.1462745666504,4.0,12.5559740066528,0.53082811832428,0.865191280841827,0.32819864153862,0.0,16.0254917144775,0.0,,8.73405265808105,0.0766792371869087,1180.09997558594,0.0,6.49956655502319,1.46677803993225,0.638088941574097,0.0830052196979523,39.4400520324707,-0.274603754281998,4.34638118743896,1.64263105392456
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.635595858097076,4.02216053009033,1.23318195343018,1.91999995708466,0.0217187218368053,0.724303960800171,0.735702276229858,0.392604529857635,13.6604595184326,0.0,5.40972709655762,0.21534937620163,0.288611769676208,0.301472395658493,0.0,9.72190475463867,0.0,38.689998626709,4.01208829879761,0.0580769516527653,420.029998779297,0.0,2.79323816299438,0.603998422622681,0.38530245423317,0.061677772551775,15.3234071731567,-0.269063860177994,1.96140730381012,0.697288453578949
InChI%3D1S%2FC10H12Cl2O2%2Fc11-7-13-5-9-1-2-10%284-3-9%296-14-8-12%2Fh1-4H%2C5-8H2,0.464634537696838,7.3125,1.1988707780838,4.88888883590698,-0.0369979292154312,0.88565182685852,0.40824830532074,0.424509078264236,17.2318420410156,0.0,5.17120838165283,0.210511818528175,0.235702261328697,0.117851130664349,0.0,7.88308000564575,0.0,18.4599990844727,5.28674221038818,0.0277777779847383,494.040008544922,0.0,3.1680736541748,0.368390560150146,0.456876963376999,0.039283711463213,30.9744453430176,-0.359446406364441,2.02333879470825,0.393802672624588
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,0.0,2.25,0.0,4.0,-0.00710728205740452,0.0,0.40824830532074,0.0,0.0,0.0,1.80209517478943,0.0,0.288675129413605,0.0,0.0,1.0,0.0,0.0,1.94332885742188,0.0,101.01000213623,0.0,1.40467715263367,0.327326834201813,0.0280767232179642,0.0,12.7127532958984,-0.0164020527154207,0.654653668403625,0.0
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,3.0,0.0,4.0,0.0165898129343987,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,3.27746033668518,0.0,37.0200004577637,0.0,1.96396100521088,0.0,0.0663592517375946,0.0,90.5161819458008,-0.0165898129343987,1.92857146263123,0.0
InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,0.0,6.0,0.477062076330185,6.0,-0.000586994865443558,0.197168782353401,0.0,0.0721687823534012,3.33237051963806,0.0,2.06066012382507,0.0,0.0,0.0,0.0,0.0,0.0,38.0499992370605,2.84933519363403,0.0,358.019989013672,0.0,1.6612309217453,0.0,0.0258236769586802,0.0,7.71997594833374,-0.00787866022437811,0.924667656421661,0.0
InChI%3D1S%2FC12H15N3O6%2Fc1-6-9%2813%2816%2917%297%282%2911%2815%2820%2921%298%2812%283%2C4%295%2910%286%2914%2818%2919%2Fh1-5H3,4.67701101303101,6.62993574142456,2.43341207504272,3.67346930503845,0.0405692979693413,1.56937325000763,3.18048405647278,0.61147803068161,58.5458374023438,6.0,10.0741443634033,0.308880150318146,1.84200847148895,0.156742617487907,0.0,0.0,0.0,102.419998168945,6.01626539230347,0.015625,876.090026855469,2.87174582481384,5.69214963912964,2.22545623779297,0.168144136667252,0.0600256361067295,26.7267780303955,0.00171384727582335,3.19214963912964,3.36472344398499
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,2.22222232818604,0.38490018248558,1.33333337306976,0.0,0.222222223877907,0.0,0.0,0.0,,2.12132024765015,0.0,0.0,0.0,,0.0,0.0,0.0,2.0,0.0370370373129845,114.0,0.0,1.15470051765442,0.0,0.0,0.0,6.0,0.0,0.666666686534882,0.0
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,9.34938430786133,3.3950617313385,3.38137316703796,1.5625,-0.0746820494532585,1.95223665237427,1.15470051765442,0.998824298381805,69.986946105957,0.0,5.154700756073,0.28571429848671,1.30930733680725,0.222222223877907,0.0,0.0,0.0,0.0,5.92792224884033,0.0370370373129845,192.059997558594,0.0,5.69027423858643,4.48108768463135,0.298728197813034,0.251976311206818,58.2765197753906,3.46944695195361e-18,5.8567099571228,6.42127370834351
InChI%3D1S%2FC7H10N2%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C8-9H2%2C1H3,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,17.0699996948242,0.288675129413605,0.0,7.01000022888184,0.0,0.0,0.0,0.156959161162376,0.0,2.77446913719177,-0.0784795805811882,0.0,0.0
InChI%3D1S%2FC18H28O3S%2Fc1-3-4-5-6-7-8-11-22%2819%2915%282%2912-16-9-10-17-18%2813-16%2921-14-20-17%2Fh9-10%2C13%2C15H%2C3-8%2C11-12%2C14H2%2C1-2H3,1.69841468334198,9.98810958862305,3.43199157714844,6.20408153533936,-0.000599027262069285,2.28554344177246,1.00886201858521,1.4615181684494,29.6698150634766,1.0,8.87685298919678,0.975509405136108,0.734216749668121,0.310301214456558,0.0,11.2608127593994,0.0,54.7400016784668,9.23765277862549,0.0580769516527653,2139.0400390625,0.0,7.16461944580078,1.37870669364929,0.386446088552475,0.0647992268204689,30.4511604309082,-0.231090471148491,5.09444665908813,1.54764199256897
InChI%3D1S%2FC12H11N%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9H%2C13H2,0.750154256820679,4.48148155212402,1.3776113986969,2.26843094825745,-0.000261752778897062,0.885475873947144,0.538451671600342,0.359116762876511,13.498556137085,0.0,5.32368564605713,0.194355383515358,0.238835453987122,0.190371423959732,0.0,11.3998241424561,0.0,26.0200004577637,4.27670907974243,0.0598527938127518,469.010009765625,0.0,2.95327591896057,0.53222930431366,0.0153520172461867,0.0459639020264149,13.3599882125854,-0.00508630322292447,2.04558372497559,0.707068979740143
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%29,4.72932100296021,15.2908163070679,4.81914091110229,8.28341865539551,0.440170526504517,3.11802864074707,2.69691157341003,1.82232105731964,97.2655029296875,1.0,16.0511131286621,1.06005012989044,1.40929567813873,0.494111806154251,1.0,25.1398105621338,0.907166600227356,191.130004882812,12.8881978988647,0.230946183204651,3635.13989257812,0.0,9.91901016235352,3.1832914352417,1.16181898117065,0.307199597358704,60.6467323303223,-0.47065606713295,7.32613372802734,3.98633313179016
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%29,0.891359627246857,4.24489784240723,1.9956511259079,2.34319519996643,0.132507562637329,1.02717709541321,1.12200844287872,0.581731975078583,20.5513858795166,2.0,6.25553274154663,0.307600766420364,0.413168996572495,0.435857951641083,0.0,5.69378614425659,0.200000002980232,,4.8716835975647,0.159856364130974,302.070007324219,0.0,3.80042028427124,0.765248000621796,0.354995012283325,0.137766435742378,23.5311241149902,-0.179683208465576,2.74217414855957,1.03887152671814
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%2C1-5H3,16.2653503417969,8.54222202301025,8.28645133972168,4.08163261413574,0.0957601815462112,6.34908819198608,5.11469078063965,4.70547866821289,70.977653503418,1.0,16.3871917724609,3.23337483406067,3.49788618087769,1.14778995513916,0.0,22.0230903625488,0.0,118.220001220703,12.8877143859863,0.341478914022446,5344.06005859375,4.80323028564453,12.926718711853,7.30545854568481,0.507839798927307,0.815297961235046,37.6468124389648,-0.124755285680294,10.4827661514282,11.6532392501831
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920-3%2921-15-10-6-13%287-11-15%2912-4-8-14%2818%299-5-12%2Fh4-11H%2C1-3H3,1.47534155845642,7.51300716400146,2.06583952903748,4.73338222503662,0.163060948252678,1.28309404850006,2.08073353767395,0.685382962226868,28.2801055908203,1.0,9.30275917053223,0.392142742872238,1.12360525131226,0.23848395049572,0.0,14.4015293121338,0.0,35.5299987792969,6.93442583084106,0.0555555559694767,1101.0400390625,2.0800838470459,5.57166004180908,1.43263149261475,0.454747587442398,0.0706150457262993,31.0361614227295,-0.245654344558716,3.33383083343506,1.59116077423096
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,0.0,3.0,0.0,4.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.14982986450195,0.0,69.0,0.0,0.471404522657394,0.0,0.0,0.0,4.0,0.0,0.16666667163372,0.0
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%2C1H3,2.57593584060669,5.65289258956909,2.50855207443237,2.390625,-0.0187786258757114,1.74504494667053,1.58440625667572,0.994504392147064,45.0296783447266,4.0,8.94760608673096,0.587092876434326,0.618575513362885,0.422030478715897,0.0,15.9953508377075,0.0,68.2799987792969,5.98503732681274,0.0642361119389534,581.049987792969,0.0,4.61456966400146,1.39562058448792,0.309093177318573,0.12639494240284,23.4578647613525,-0.0666496306657791,3.45024061203003,2.01969695091248
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.513200223445892,2.93877553939819,1.13290584087372,1.38271605968475,0.0,0.756600141525269,0.333333343267441,0.303561210632324,6.0,0.0,4.08907318115234,0.153877794742584,0.16666667163372,0.235702261328697,0.0,8.59655952453613,0.0,0.0,3.40470051765442,0.0555555559694767,271.0,0.0,2.34715056419373,0.38490018248558,0.0,0.0641500279307365,10.0,0.0,1.65868926048279,0.5
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%2C1-4H3,12.9763450622559,5.32544374465942,6.18051719665527,1.97025585174561,0.0356549620628357,4.85979270935059,3.89808940887451,3.60707902908325,69.8549652099609,1.0,12.8060855865479,2.330322265625,2.61490654945374,2.99700427055359,0.0,11.5696105957031,0.0,118.220001220703,9.26879119873047,0.980714797973633,2599.06005859375,4.977219581604,9.41183185577393,5.80818510055542,0.544784069061279,1.66323065757751,30.6468143463135,-0.104785472154617,7.8988299369812,8.88332939147949
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-10%289%298-6-4-2%2Fh3-9H2%2C1-2H3,0.220386534929276,7.11111116409302,0.834212124347687,7.0,0.0014878319343552,0.564294874668121,0.288675129413605,0.21401558816433,7.66474103927612,0.0,3.38962864875793,0.111803397536278,0.129099443554878,0.0,1.0,0.0,0.0,29.2600002288818,4.30486822128296,0.0,751.02001953125,0.0,2.74307560920715,0.182574182748795,0.053813599050045,0.0,10.7199764251709,-0.0235660187900066,1.5977611541748,0.193649172782898
InChI%3D1S%2FC2H6N2O%2Fc1-4%283%292-5%2Fh2H%2C3H2%2C1H3,0.0,2.25,0.0,4.0,-0.023993007838726,0.0,0.40824830532074,0.0,0.0,1.0,1.80209517478943,0.0,0.149071201682091,0.0,1.0,0.0,0.0,46.3300018310547,1.19931364059448,0.0,80.0299987792969,0.0,0.770878255367279,0.0608580633997917,0.195165738463402,0.0,6.49444532394409,-0.13063557446003,0.166267320513725,0.0
InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,0.71141517162323,6.07438039779663,1.60636961460114,3.76923084259033,-0.0144907310605049,1.03550899028778,0.89516818523407,0.420228838920593,16.2432613372803,0.0,6.73697376251221,0.175596728920937,0.36455824971199,0.256364077329636,0.0,7.89757919311523,0.0,,5.30963277816772,0.0737416818737984,784.049987792969,0.0,3.80571627616882,0.627356469631195,0.208152368664742,0.0778678804636002,17.7999401092529,-0.0563267841935158,2.52325201034546,0.695948123931885
InChI%3D1S%2FC12H11Cl2NO%2Fc1-4-12%282%2C3%2915-11%2816%298-5-9%2813%297-10%2814%296-8%2Fh1%2C5-7H%2C2-3H3%2C%28H%2C15%2C16%29,1.32307195663452,5.55765581130981,1.57055389881134,4.42361116409302,-0.0209574215114117,0.820127427577972,2.18682599067688,0.425801187753677,36.5125350952148,0.0,7.37670469284058,0.22048357129097,1.20851135253906,0.175366476178169,0.0,7.49349641799927,0.0,32.5900001525879,5.32543992996216,0.0240562614053488,489.040008544922,2.38110160827637,4.66975975036621,1.11561226844788,0.209290400147438,0.0665826052427292,32.5599632263184,-0.116025291383266,2.29582524299622,1.39513182640076
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%29,0.648192048072815,6.66666650772095,1.18237721920013,4.42361116409302,-0.0667934566736221,0.714371144771576,1.24845516681671,0.336849838495255,25.7321262359619,2.0,6.76525354385376,0.178174614906311,0.335278689861298,0.135508760809898,0.0,7.18844223022461,0.25,75.9599990844727,4.6975154876709,0.0240562614053488,544.059997558594,0.0,3.0011670589447,0.492379188537598,0.342639356851578,0.0313375033438206,19.8178520202637,-0.128971055150032,1.72996127605438,0.641410350799561
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%29,1.15451741218567,9.83364868164062,2.29928851127625,6.81656789779663,0.125722497701645,1.51010203361511,0.945705771446228,0.877377927303314,30.6373195648193,1.0,7.44298601150513,0.436116397380829,0.36873984336853,0.107038088142872,1.0,10.6466913223267,0.0,40.5400009155273,7.41583490371704,0.0277777779847383,1102.05004882812,0.0,5.03468084335327,0.743748545646667,0.373131155967712,0.0320644564926624,36.3344345092773,-0.168569728732109,3.20450973510742,1.05117642879486
InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,0.179808929562569,3.11111116409302,0.745271801948547,1.79999995231628,0.000690620683599263,0.425320863723755,0.20412415266037,0.134448006749153,6.90347480773926,0.0,2.91228413581848,0.0514344498515129,0.117851130664349,0.0721687823534012,0.0,3.96540641784668,0.0,0.0,3.06602072715759,0.0320750139653683,169.009994506836,0.0,1.88649046421051,0.269713371992111,0.0492447726428509,0.0226804614067078,15.7127532958984,-0.0244551729410887,1.3057347536087,0.272154480218887
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%29,2.27084279060364,4.03292179107666,2.21493148803711,1.67521369457245,-0.054496880620718,1.45376932621002,1.21379792690277,0.82646131515503,24.855655670166,0.0,7.23468542098999,0.454105347394943,0.567162871360779,0.696713507175446,1.0,8.6147813796997,0.63245552778244,52.0099983215332,5.15892505645752,0.109435893595219,660.039978027344,0.0,4.01978397369385,1.256875872612,0.212462276220322,0.176788255572319,17.4399528503418,-0.167562410235405,2.98564219474792,1.87188005447388
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%29,9.17217445373535,21.3266181945801,7.91240072250366,10.9301128387451,-0.17443685233593,5.23556709289551,5.35378885269165,3.19531607627869,139.094329833984,3.0,26.2581615447998,1.83800458908081,2.74674010276794,1.0168741941452,2.0,31.4953594207764,1.12468266487122,,19.7898139953613,0.15311436355114,11219.16015625,1.52262949943542,16.1167888641357,5.65123605728149,1.57845425605774,0.288151621818542,69.7335815429688,-0.67102986574173,11.8547830581665,7.33929777145386
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.0,2.22222232818604,0.0,3.0,0.100744463503361,0.0,0.666666686534882,0.0,0.0,1.0,2.48803377151489,0.0,0.423858374357224,0.0,0.0,0.0,0.0,37.2999992370605,2.0257134437561,0.0,19.0400009155273,0.0,1.73519885540009,0.437030732631683,0.332954734563828,0.0,22.9744453430176,-0.10978115350008,0.560031235218048,0.0
InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,1.53873026371002,5.76000022888184,2.00318169593811,3.48444437980652,0.0321035832166672,1.32037937641144,1.35105729103088,0.750921726226807,24.1393203735352,0.0,7.5029935836792,0.380648612976074,0.729695737361908,0.368390560150146,0.0,15.8385400772095,0.0,52.0400009155273,5.89441823959351,0.0481125228106976,628.039978027344,0.0,4.70290756225586,1.29484522342682,0.0922558382153511,0.116352938115597,33.1454849243164,-0.0219810679554939,3.19262623786926,1.36088800430298
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,0.0,1.33333337306976,0.0,,0.0,0.0,0.577350258827209,0.0,0.0,0.0,1.73205077648163,0.0,0.258198887109756,0.0,1.0,0.0,0.0,29.2600002288818,1.15262603759766,0.0,109.019996643066,0.0,0.963611364364624,0.0,0.0596734099090099,0.0,4.71997594833374,-0.0337235257029533,0.0,0.0
InChI%3D1S%2FC8H20N2%2Fc1-3-5-7-9-10-8-6-4-2%2Fh9-10H%2C3-8H2%2C1-2H3,0.0,9.0,0.70710676908493,9.14285755157471,0.00616881065070629,0.364276707172394,0.0,0.213388353586197,6.66474103927612,0.0,3.12132024765015,0.119638346135616,0.0,0.0,0.0,0.0,0.0,24.0599994659424,4.37132024765015,0.0,751.02001953125,0.0,2.56066012382507,0.0,0.0592663437128067,0.0,10.7199764251709,-0.00691558886319399,1.43566012382507,0.0
InChI%3D1S%2FC12H11N%2Fc13-12-8-6-11%287-9-12%2910-4-2-1-3-5-10%2Fh1-9H%2C13H2,0.61141961812973,4.48148155212402,1.30617260932922,2.47933888435364,-0.00018102556350641,0.884900152683258,0.622008442878723,0.386894524097443,11.1661853790283,0.0,5.41804218292236,0.202374130487442,0.262891709804535,0.190371423959732,0.0,11.7084808349609,0.0,26.0200004577637,4.2707257270813,0.0598527938127518,469.010009765625,0.0,2.98803377151489,0.496011286973953,0.0153829231858253,0.0459639020264149,13.3599882125854,-0.00502963876351714,2.01780605316162,0.580187559127808
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,0.0,2.25,0.0,4.0,0.0419334247708321,0.0,0.40824830532074,0.0,0.0,0.0,1.80209517478943,0.0,0.524890661239624,0.0,0.0,1.0,0.0,0.0,2.51933932304382,0.0,29.0300006866455,0.0,2.13103771209717,0.595170080661774,0.152642473578453,0.0,28.1382598876953,-0.0496864542365074,1.04978132247925,0.0
InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2,0.182246178388596,3.92000007629395,1.13564145565033,2.38016533851624,-0.0205108150839806,0.757076680660248,0.20412415266037,0.502847373485565,4.99655437469482,1.0,3.26583743095398,0.0788675099611282,0.100000001490116,0.0,1.0,0.0,1.0,32.6699981689453,3.51502966880798,0.0,369.029998779297,0.0,2.44952630996704,0.182246178388596,0.058386106044054,0.0,10.4944448471069,-0.0322696194052696,1.69792556762695,0.207735031843185
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%29,0.695985853672028,11.5226335525513,1.99568200111389,9.03686046600342,0.0804787576198578,1.28453171253204,1.30341649055481,0.685038149356842,24.4911079406738,0.0,8.89262199401855,0.386277556419373,0.645370423793793,0.164266422390938,0.0,12.0373210906982,0.0,62.0499992370605,7.77417659759521,0.0240562614053488,1939.0400390625,0.0,5.65660810470581,0.721770942211151,0.370870351791382,0.0375895611941814,24.6833953857422,-0.201298296451569,3.23043608665466,0.714346528053284
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%2C1-4H3,1.19495368003845,7.13580226898193,2.0595850944519,4.5,0.0122478641569614,1.34905076026917,1.40824830532074,0.846605122089386,20.3323707580566,0.0,8.28534698486328,0.462066680192947,0.831987082958221,0.214076176285744,2.0,14.3116302490234,0.0,6.48000001907349,6.58590936660767,0.0555555559694767,1422.02001953125,0.0,5.29852533340454,1.37668943405151,0.166427701711655,0.0641289129853249,19.7199764251709,-0.112346433103085,3.31372451782227,1.26497995853424
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%29,7.16057634353638,17.8752002716064,7.05727195739746,10.52734375,-0.193183839321136,5.0102219581604,8.81057643890381,3.15249872207642,158.181365966797,10.0,28.9362106323242,2.10343360900879,2.83245873451233,0.937020421028137,0.0,37.7282447814941,0.0,426.420013427734,18.6347312927246,0.125863581895828,4263.259765625,0.0,15.2974863052368,4.7367959022522,1.35550630092621,0.275738030672073,97.0624465942383,-0.485535621643066,10.2356443405151,5.80765914916992
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,4.0,0.303045749664307,4.0,-0.0365978591144085,0.0,0.0,0.0,8.71275329589844,0.0,1.35355341434479,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.19801902770996,0.0,44.0200004577637,0.0,1.0765768289566,0.0,0.0772592276334763,0.0,20.4255065917969,-0.0332078598439693,0.534522473812103,0.0
InChI%3D1S%2FC2H2Cl4%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0,1.63265311717987,0.0,5.33333349227905,0.0526746362447739,0.0,1.56066012382507,0.0,0.0,0.0,2.91421365737915,0.0,2.09263730049133,0.0,0.0,0.0,0.0,0.0,2.85617733001709,0.0,19.0400009155273,0.0,3.53213882446289,1.54629719257355,0.190266981720924,0.0,36.8510131835938,-0.0728515684604645,1.36370599269867,0.584445416927338
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%29,0.551119387149811,9.20918369293213,1.7373263835907,9.58579921722412,0.115501619875431,1.01635885238647,2.66583180427551,0.560745537281036,25.2930908203125,0.0,9.66361618041992,0.362473607063293,0.504339337348938,0.165963649749756,1.0,5.5662636756897,1.21644043922424,107.589996337891,6.50804281234741,0.0645284727215767,1180.09997558594,0.0,4.6284875869751,0.543943524360657,0.617892742156982,0.0581285208463669,28.4405288696289,-0.349193751811981,2.70034766197205,0.640296638011932
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,0.286372244358063,2.51999998092651,0.566452920436859,1.79999995231628,-0.000120649856398813,0.414672315120697,0.577350258827209,0.087630569934845,2.16618514060974,,3.3650438785553,0.0,0.262891709804535,0.16666667163372,,5.65685415267944,0.0,26.0200004577637,2.61004233360291,0.0277777779847383,233.009994506836,0.0,1.91068363189697,0.303561210632324,0.0168173983693123,0.0438152849674225,8.35998821258545,-0.00572856608778238,1.07735025882721,0.239411175251007
InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,0.0,3.20000004768372,0.0789344683289528,5.33333349227905,-0.0193323809653521,0.0,0.40824830532074,0.0,2.49827718734741,0.0,2.18252205848694,0.0,0.0456435456871986,0.0,0.0,0.5,0.0,53.310001373291,1.3216814994812,0.0,70.0299987792969,0.0,0.589670360088348,0.0263523142784834,0.231235846877098,0.0,7.90892601013184,-0.199081853032112,0.194963529706001,0.0186339002102613
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,1.11805987358093,6.43787002563477,1.76791286468506,3.99583768844604,0.0108154136687517,1.06872153282166,1.39516818523407,0.533206284046173,34.7267036437988,2.0,7.91611242294312,0.22688926756382,0.591416001319885,0.291233360767365,0.0,13.0106897354126,0.0,43.3699989318848,5.69029808044434,0.0518340393900871,370.059997558594,0.0,4.27145290374756,0.91360330581665,0.232480511069298,0.0881382301449776,36.1089019775391,-0.0574504658579826,2.69974112510681,1.06673061847687
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%29,1.97110533714294,5.78000020980835,2.51151442527771,2.88000011444092,-0.00252450932748616,1.75686252117157,1.36557853221893,0.997799277305603,31.1541519165039,0.0,8.48842716217041,0.55283260345459,0.578846037387848,0.40759339928627,0.0,8.4934778213501,0.0,121.839996337891,6.18140935897827,0.0801875367760658,1102.06994628906,0.0,4.7612886428833,1.17085099220276,0.331382423639297,0.118465080857277,21.5199165344238,-0.218105524778366,3.44855713844299,1.62696886062622
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,2.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.70710676908493,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.60356748104095,0.0,10.0200004577637,0.0,0.909137308597565,0.0,0.104592353105545,0.0,18.4255065917969,-0.0697282329201698,0.0,0.0
InChI%3D1S%2FC5H12O%2Fc1-5%282%2C3%296-4%2Fh1-4H3,0.0,1.63265311717987,0.0,5.33333349227905,0.0154554387554526,0.0,1.56066012382507,0.0,0.0,0.0,2.91421365737915,0.0,1.11237239837646,0.0,0.0,0.0,0.0,9.22999954223633,2.11237239837646,0.0,259.010009765625,3.36358571052551,2.31649661064148,0.61237245798111,0.168171614408493,0.0,6.77446889877319,-0.0867317318916321,0.61237245798111,0.20412415266037
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InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,0.745857000350952,3.1640625,1.25046277046204,1.451247215271,-0.000261715904343873,0.805288374423981,0.538451671600342,0.35018989443779,9.49855613708496,0.0,4.61657905578613,0.171731531620026,0.238835453987122,0.27130451798439,0.0,10.127366065979,0.0,26.0200004577637,3.61004233360291,0.0518340393900871,331.010009765625,0.0,2.56837558746338,0.53222930431366,0.0153520172461867,0.0715930610895157,11.3599882125854,-0.00508630461990833,1.82336151599884,0.707068979740143
InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.137870818376541,2.51999998092651,0.452632397413254,1.79999995231628,-0.00383768999017775,0.286066293716431,0.577350258827209,0.0496903993189335,2.66418385505676,0.0,3.3650438785553,0.0,0.149071201682091,0.16666667163372,0.0,5.65685415267944,0.0,40.4599990844727,2.2685809135437,0.0277777779847383,140.020004272461,0.0,1.51639783382416,0.172132596373558,0.110546119511127,0.0248451996594667,9.54893779754639,-0.0325078591704369,0.849709272384644,0.135756701231003
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%2C9-10H2,2.58968877792358,5.32525968551636,2.86801719665527,2.20320010185242,0.148666232824326,2.11573004722595,1.26256453990936,1.2546558380127,36.6504020690918,2.0,8.93412971496582,0.810561120510101,0.58117014169693,0.549626410007477,2.0,18.7522296905518,0.0,40.6199989318848,6.54972457885742,0.0909108966588974,845.039978027344,0.0,5.03989744186401,1.39484524726868,0.355355232954025,0.164997741580009,22.268913269043,-0.201447501778603,3.89605355262756,1.99653136730194
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%29,3.65672850608826,27.5625,5.67879629135132,24.1229667663574,0.176066890358925,3.60171437263489,4.36735963821411,2.13798570632935,91.8885192871094,6.0,21.4922695159912,1.36850333213806,1.8962630033493,0.0,0.0,35.7020988464355,0.0,288.510009765625,17.3447036743164,0.0,9214.16015625,0.0,13.6074419021606,2.86808753013611,1.58742237091064,0.0,61.9770240783691,-0.684777438640594,8.61160182952881,3.33178734779358
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%29,0.229683205485344,5.671875,0.699512898921967,4.15224933624268,0.119460359215736,0.40282267332077,0.810617208480835,0.14593917131424,13.159294128418,1.0,5.34657096862793,0.0674886777997017,0.234364375472069,0.0589255653321743,0.0,4.49915361404419,0.0,74.5800018310547,3.63535928726196,0.0248451996594667,328.049987792969,0.0,2.33583331108093,0.303659737110138,0.332107037305832,0.0124225998297334,15.6289024353027,-0.150284215807915,1.26175963878632,0.273624956607819
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InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,0.19245009124279,2.51999998092651,0.51089733839035,1.48760330677032,0.007046930026263,0.286372244358063,0.471404522657394,0.0641500279307365,2.33237051963806,0.0,3.23902487754822,0.00925925932824612,0.16666667163372,0.16666667163372,0.0,4.29827976226807,0.0,52.0400009155273,2.40470051765442,0.0277777779847383,200.020004272461,0.0,1.62891709804535,0.288675129413605,0.0339698940515518,0.0320750139653683,8.7199764251709,-0.007046930026263,0.996011316776276,0.222222223877907
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,26.106128692627,2.93877553939819,6.59653854370117,0.900890529155731,-0.153267174959183,4.82770586013794,2.61046195030212,3.05369520187378,118.978088378906,0.0,8.45464515686035,1.55455756187439,2.70293641090393,2.36799788475037,0.0,4.47979211807251,0.0,0.0,7.55035066604614,0.685173511505127,304.070007324219,0.0,8.28638744354248,9.21094512939453,0.302197933197021,2.18948459625244,70.9892730712891,-0.00938520021736622,8.60579872131348,16.0753898620605
InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.122796855866909,2.51999998092651,0.439643979072571,1.79999995231628,-0.0102426623925567,0.273011863231659,0.577350258827209,0.0453609228134155,2.66418385505676,2.0,3.3650438785553,0.0,0.136082768440247,0.16666667163372,0.0,5.65685415267944,0.0,34.1399993896484,2.2296154499054,0.0277777779847383,88.0199966430664,0.0,1.47140455245972,0.157134845852852,0.250457733869553,0.0226804614067078,9.54893779754639,-0.0724458023905754,0.823732376098633,0.123928338289261
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%29,0.619822919368744,6.43787002563477,1.34816884994507,3.75,0.0113497218117118,0.670200765132904,1.34020686149597,0.358190029859543,27.8153190612793,2.0,7.87128496170044,0.177748247981071,0.345009863376617,0.339345902204514,0.0,10.751633644104,0.0,116.180000305176,4.8538122177124,0.0544982254505157,423.070007324219,0.0,3.31703281402588,0.611194312572479,0.514703989028931,0.0521887913346291,22.592321395874,-0.246210396289825,2.12089276313782,0.706646740436554
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%2C1-4H3,1.24900186061859,7.31985712051392,1.98856115341187,4.25,0.0119398981332779,1.23212742805481,1.52578341960907,0.733323395252228,25.660737991333,1.0,8.69686985015869,0.439376950263977,0.813982486724854,0.19245009124279,2.0,15.6241292953491,0.0,23.5499992370605,6.58292675018311,0.0555555559694767,1301.03002929688,0.0,5.21172666549683,1.44834876060486,0.287030309438705,0.0526229776442051,21.4944458007812,-0.150323867797852,3.29178237915039,1.33704519271851
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.0,3.0,0.0,4.0,0.0248940158635378,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.10356736183167,0.0,37.0200004577637,0.0,1.13389337062836,0.0,0.0995760634541512,0.0,19.4255065917969,-0.0248940158635378,0.642857134342194,0.0
InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,0.307429105043411,6.45333337783813,0.741566359996796,8.33333301544189,0.63241720199585,0.286930650472641,1.42886900901794,0.122729115188122,18.9851036071777,3.0,5.75467252731323,0.0,0.351763039827347,0.0,1.0,4.32674884796143,0.0,115.139999389648,3.29253625869751,0.0,285.070007324219,0.0,2.32637763023376,0.323773354291916,0.722767889499664,0.0,18.0068016052246,-0.352232396602631,1.07660162448883,0.44395050406456
InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,0.134336724877357,5.625,0.390444695949554,3.78698229789734,-0.172220125794411,0.114011950790882,0.705118358135223,0.0433012694120407,17.5344753265381,3.0,4.08207893371582,0.0,0.133956387639046,0.0,1.0,0.5,2.14913988113403,102.690002441406,2.73198962211609,0.0,179.080001831055,0.0,1.48786413669586,0.220595866441727,0.177179396152496,0.0,15.1233472824097,-0.0908701494336128,0.77624100446701,0.213745668530464
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%2C1-2H3,4.01821756362915,5.32525968551636,3.40493202209473,2.11764717102051,-3.76299794879742e-06,2.54271554946899,1.20700895786285,1.46913778781891,35.0,0.0,8.857346534729,0.938762664794922,0.684508442878723,0.520005404949188,0.0,25.0513782501221,0.0,0.0,7.06538391113281,0.0920138880610466,1141.0,0.0,5.50484275817871,1.8180285692215,0.0029164245352149,0.168719559907913,20.0,-0.00094164244364947,4.44310855865479,2.85303997993469
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%29,1.13007295131683,4.88842964172363,2.25085806846619,2.76543211936951,-0.0335560068488121,1.30064594745636,1.12200844287872,0.736411273479462,20.3326797485352,2.0,6.59718084335327,0.419602483510971,0.463183611631393,0.260491460561752,0.0,9.28654956817627,0.16666667163372,,5.37411880493164,0.152777776122093,415.059997558594,0.0,4.21595048904419,0.907746195793152,0.160057216882706,0.131878897547722,23.7566547393799,-0.0828894302248955,3.11246466636658,1.20815372467041
InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,0.521502315998077,3.59999990463257,0.74143785238266,2.21453285217285,-0.027372021228075,0.479971617460251,0.971404492855072,0.19537553191185,10.0207262039185,2.0,4.7717170715332,0.0402412042021751,0.33947429060936,0.175366476178169,0.0,5.85380077362061,0.0,60.1599998474121,3.11546421051025,0.0240562614053488,251.039993286133,0.0,2.29800081253052,0.607304692268372,0.0742227435112,0.0487034358084202,13.2689142227173,-0.00237060966901481,1.47363948822021,0.487679213285446
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%29,3.5044686794281,6.62993574142456,3.02610349655151,3.85484838485718,0.53844028711319,1.71308505535126,2.76260161399841,0.982962310314178,42.8203430175781,3.0,9.8722095489502,0.510223686695099,1.08959853649139,0.610585689544678,3.0,7.12982368469238,0.0,,7.39734792709351,0.143923744559288,1261.07995605469,0.0,6.01187753677368,1.90072429180145,0.556128084659576,0.203078404068947,31.3055934906006,-0.26501190662384,4.07824754714966,2.96248936653137
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%2C1-6H2,2.11522603034973,10.6875,2.1695032119751,9.5625,-0.225339785218239,1.75757551193237,1.79280209541321,1.14420306682587,100.779823303223,1.0,7.96694564819336,0.567844867706299,1.88350570201874,0.0,0.0,5.5027928352356,0.0,54.5699996948242,11.9793787002563,0.0,776.109985351562,0.0,9.83447360992432,4.32536792755127,0.775110244750977,0.0,288.296844482422,-0.584031879901886,8.80783653259277,2.17406964302063
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%29,0.678584933280945,8.16326522827148,1.32482039928436,6.47933864593506,-0.103510238230228,0.859748303890228,1.14982986450195,0.396211087703705,21.0993919372559,0.0,7.10056400299072,0.196899726986885,0.331849694252014,0.0589255653321743,0.0,9.42196369171143,0.0,106.620002746582,4.94866752624512,0.0320750139653683,689.059997558594,0.0,3.33992052078247,0.596261382102966,0.51091593503952,0.0185185186564922,20.8178520202637,-0.420172512531281,2.11344957351685,0.661472856998444
InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,0.0,4.0,0.0833333358168602,4.0,0.00047824697685428,0.0,0.0,0.0,1.16618525981903,0.0,1.35355341434479,0.0,0.0,0.0,0.0,0.0,0.0,38.0499992370605,1.45872509479523,0.0,124.019996643066,0.0,0.696923434734344,0.0,0.0308170355856419,0.0,5.71997594833374,-0.0133566269651055,0.262188702821732,0.0
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.602014720439911,5.36507940292358,1.30057799816132,3.5,-0.0063239554874599,0.918176889419556,0.98559856414795,0.361859768629074,14.7821063995361,0.0,6.48749780654907,0.180626302957535,0.421290040016174,0.284517794847488,0.0,12.3619976043701,0.0,35.25,4.9066047668457,0.0555555559694767,466.029998779297,0.0,3.56145358085632,0.554505228996277,0.158145248889923,0.0702150091528893,23.8472099304199,-0.0615888610482216,2.18141603469849,0.540796756744385
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%29,1.51420867443085,8.13148307800293,2.01516962051392,5.25,0.0330509319901466,1.30798602104187,3.05568814277649,0.613401293754578,49.9362373352051,3.0,11.3438882827759,0.331163734197617,0.727733850479126,0.276854544878006,0.0,14.4383792877197,0.0,80.6699981689453,6.53469562530518,0.0481125228106976,472.100006103516,0.0,4.89344024658203,1.24337410926819,0.671149611473083,0.0817336365580559,40.4512176513672,-0.316678464412689,3.17750811576843,1.37565720081329
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,0.0,3.0,0.0,4.0,0.0043382914736867,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.38389337062836,0.0,3.01999998092651,0.0,0.566946685314178,0.0,0.0173531658947468,0.0,19.4255065917969,-0.0043382914736867,0.321428567171097,0.0
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.0,3.92000007629395,1.89259576797485,2.0,-0.313291847705841,0.0,0.70710676908493,0.0,81.4804611206055,0.0,2.91421365737915,0.0,0.70710676908493,0.0,0.0,0.0,0.0,40.4599990844727,4.82412958145142,0.0,252.039993286133,0.0,3.20495796203613,2.5574369430542,0.238225370645523,0.0,97.0651168823242,-0.0544596798717976,3.6167619228363,3.27932834625244
InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,0.0304290316998959,4.16666650772095,0.179500222206116,6.0,-0.0186936315149069,0.0608580633997917,0.40824830532074,0.0,3.66446256637573,1.0,2.53607535362244,0.0,0.40824830532074,0.0,0.0,1.0,0.0,38.6599998474121,2.21677231788635,0.0,183.029998779297,0.0,1.76414859294891,0.16666667163372,0.0988028720021248,0.0,8.90892601013184,-0.0633709132671356,0.460573554039001,0.0745356008410454
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,0.0,2.25,0.0,4.0,-0.00325831468217075,0.0,0.40824830532074,0.0,0.0,0.0,1.80209517478943,0.0,0.25,0.0,0.0,1.0,0.0,0.0,2.00889039039612,0.0,101.01000213623,0.0,1.35799860954285,0.283473342657089,0.0495115518569946,0.0,12.7127532958984,-0.0277536027133465,0.684365212917328,0.0
InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,0.0,3.0,0.0,4.0,0.0280589982867241,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,20.2299995422363,2.20495796203613,0.0,52.0200004577637,0.0,1.20558726787567,0.0,0.126469030976295,0.0,48.0325584411621,-0.0336287319660187,0.439155042171478,0.0
InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,22.8885707855225,4.01388883590698,5.53736019134521,1.36979782581329,-0.171507894992828,3.75348925590515,3.01980042457581,2.00239324569702,129.548065185547,2.0,9.30733489990234,0.71689248085022,2.56434440612793,2.0444324016571,0.0,0.0,0.0,74.5999984741211,6.99517583847046,0.54183828830719,234.100006103516,0.0,7.53335857391357,8.7282886505127,0.657990097999573,1.89923989772797,68.374397277832,-0.121664300560951,7.72673320770264,14.6585521697998
InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,0.280080646276474,5.77777767181396,1.18730998039246,3.59183669090271,-0.00110895384568721,0.758903026580811,0.40824830532074,0.264043152332306,10.9971113204956,0.0,5.58542203903198,0.143186122179031,0.16666667163372,0.144337564706802,0.0,7.16293048858643,0.0,24.0599994659424,4.57136726379395,0.0641500279307365,547.02001953125,0.0,2.98205089569092,0.27578341960907,0.0307658463716507,0.0320750139653683,14.7199764251709,2.0498780941125e-05,1.89875328540802,0.304558366537094
InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,1.22619199752808,3.53875231742859,1.74369370937347,1.546875,0.00154885556548834,1.21795058250427,0.894173979759216,0.632470607757568,15.9965543746948,0.0,6.28625202178955,0.369414508342743,0.358413755893707,0.648104131221771,0.0,14.3335838317871,0.0,39.1599998474121,4.51230764389038,0.110759600996971,443.019989013672,0.0,3.35381817817688,0.733114063739777,0.132152855396271,0.144879311323166,15.1344566345215,-0.0544534772634506,2.40076661109924,1.04772436618805
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InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,3.9619312286377,4.02216053009033,2.03931617736816,1.77514791488647,-0.00238782679662108,1.01965808868408,1.09833323955536,0.462954044342041,66.7092361450195,0.0,5.36768674850464,0.136512726545334,0.759714424610138,0.211374327540398,0.0,0.0,0.0,9.22999954223633,4.947105884552,0.015625,100.059997558594,0.0,3.99298191070557,2.32791471481323,0.315867394208908,0.0949643030762672,52.3382377624512,-0.0824853256344795,3.61572241783142,3.11297369003296
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,4.78164720535278,3.3950617313385,2.00220584869385,1.5625,-0.0473261401057243,1.00110292434692,1.15470051765442,0.45367643237114,69.986946105957,0.0,5.154700756073,0.120535716414452,0.85042005777359,0.222222223877907,0.0,0.0,0.0,0.0,4.90168046951294,0.015625,12.0600004196167,0.0,4.15168046951294,2.77899146080017,0.189304560422897,0.106302507221699,58.2765197753906,-3.46944695195361e-18,4.0044116973877,3.65978360176086
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%29,1.40191173553467,10.0957336425781,2.58819675445557,5.78566741943359,-0.104807734489441,1.58435046672821,1.16873979568481,0.916159510612488,34.8704147338867,1.0,9.34544086456299,0.534826934337616,0.479508548974991,0.238366767764091,0.0,13.511736869812,0.0,98.0899963378906,8.12747287750244,0.0463488511741161,1994.06994628906,0.0,5.68011045455933,1.00370490550995,0.378305703401566,0.0610123760998249,26.7633590698242,-0.132344529032707,3.81906700134277,1.31477117538452
InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,0.180461868643761,5.77777767181396,0.666757762432098,4.3878116607666,0.24694661796093,0.310281664133072,1.11237239837646,0.150962010025978,15.0448522567749,2.0,6.00792503356934,0.0548231154680252,0.213915511965752,0.243120849132538,0.0,4.14186000823975,0.365148365497589,127.430000305176,3.40177464485168,0.0348563715815544,218.080001831055,0.0,2.15172076225281,0.265279024839401,0.42872342467308,0.0299908090382814,18.5378284454346,-0.199100345373154,1.15478324890137,0.263820767402649
InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,1.33216655254364,4.93827152252197,1.91006326675415,2.29072308540344,-0.0433683693408966,1.25660073757172,1.06423509120941,0.641829133033752,20.5232849121094,0.0,7.46725940704346,0.386049062013626,0.454823195934296,0.597037613391876,1.0,11.1945810317993,0.81649661064148,,5.40294170379639,0.121272623538971,689.039978027344,0.0,3.99037456512451,1.01941025257111,0.212785378098488,0.122438780963421,18.4399528503418,-0.186243087053299,2.90826559066772,1.24023616313934
InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,0.0608580633997917,5.14285707473755,0.40618097782135,5.0,3.09154274873435e-05,0.105409257113934,0.288675129413605,0.0372678004205227,5.33237028121948,0.0,2.68252205848694,0.0,0.129099443554878,0.0,1.0,0.0,0.0,29.2600002288818,2.52364754676819,0.0,305.019989013672,0.0,1.53125381469727,0.149071201682091,0.0608960129320621,0.0,8.7199764251709,-0.0370728150010109,0.727216303348541,0.148442402482033
InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,1.90745329856873,4.59183692932129,2.11701822280884,1.96000003814697,0.00671388627961278,1.51151514053345,1.21790635585785,0.826553225517273,29.6532897949219,2.0,7.57633304595947,0.472833603620529,0.486962258815765,0.421664476394653,0.0,17.832727432251,0.0,60.1599998474121,5.26230764389038,0.0674590393900871,512.030029296875,0.0,4.00885343551636,1.05785858631134,0.264831691980362,0.114565081894398,18.9089260101318,-0.0788714662194252,2.94919228553772,1.49037802219391
InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,1.45091581344604,6.18549346923828,2.12812280654907,4.23140478134155,-0.183246836066246,1.27753162384033,2.26496386528015,0.815415441989899,34.2134399414062,2.0,8.93297672271729,0.335400491952896,0.870458662509918,0.309195280075073,0.0,7.8993673324585,0.0,106.349998474121,6.40692186355591,0.0422115363180637,814.070007324219,0.0,5.09433889389038,1.23224484920502,0.347420930862427,0.0762082859873772,28.1166439056396,-0.224305689334869,3.15368890762329,1.48014712333679
InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,0.0,3.20000004768372,0.117354027926922,5.33333349227905,-0.0115832202136517,0.0,0.40824830532074,0.0,2.33209204673767,1.0,2.18252205848694,0.0,0.0833333358168602,0.0,0.0,0.5,0.0,26.2999992370605,1.55219888687134,0.0,91.0199966430664,0.0,0.776099443435669,0.0481125228106976,0.249892115592957,0.0,7.54893827438354,-0.149724051356316,0.249296993017197,0.0340206921100616
InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,0.709639012813568,4.67999982833862,1.35113930702209,2.75,-0.000353586976416409,0.940455734729767,0.910683631896973,0.453038930892944,12.3323707580566,0.0,6.03990364074707,0.220227867364883,0.359116762876511,0.262891709804535,0.0,14.0599384307861,0.0,52.0400009155273,4.47008466720581,0.0555555559694767,547.02001953125,0.0,3.24401688575745,0.607122421264648,0.0307658463716507,0.0598527938127518,14.7199764251709,-0.0100592700764537,2.15470051765442,0.66037505865097
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0,3.0,0.0,4.0,0.0475455746054649,0.0,0.0,0.0,0.0,,1.0,0.0,0.0,0.0,,0.0,0.0,40.4599990844727,1.13245558738708,0.0,69.0199966430664,0.0,0.447213590145111,0.0,0.19018229842186,0.0,5.54893827438354,-0.0475455746054649,0.100000001490116,0.0
InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,1.89863610267639,3.53875231742859,2.41802954673767,1.546875,-0.0392311438918114,1.74041140079498,0.894173979759216,0.988661289215088,16.1909141540527,0.0,6.28625202178955,0.598066389560699,0.445074915885925,0.648104131221771,0.0,11.6125192642212,0.0,48.7700004577637,5.03851079940796,0.167853087186813,659.030029296875,0.0,3.97731804847717,1.03720450401306,0.129421651363373,0.238151401281357,15.079963684082,-0.0832652896642685,3.10871005058289,1.59889698028564
InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,0.0,1.63265311717987,0.0,5.33333349227905,-0.0440568700432777,0.0,1.56066012382507,0.0,0.0,2.0,2.91421365737915,0.0,0.49255433678627,0.0,0.0,0.0,0.0,51.75,2.33734679222107,0.0,91.0400009155273,0.0,1.84953963756561,0.348036020994186,0.289228469133377,0.0,14.4511604309082,-0.182756021618843,0.643032848834991,0.0589993596076965
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