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

SMILES,ATSc5,khs.dsssP,MDEO-11,MDEC-22,VP-0,MDEN-22,MDEC-33,MDEO-12,khs.sOH,SC-3,TopoPSA,khs.dO,geomShape,VP-3,fragC,VCH-7,ATSc1,VPC-4,VPC-5,ATSc2,VP-5,ATSm1,Kier2,VP-6,ATSc3,ATSm2,ATSm3,VC-3,ATSc4,Kier3
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InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,0.0475455746054649,0.0,0.908560276031494,0.5,3.33320450782776,0.0,0.0,0.0,3.0,0.288675129413605,60.689998626709,0.0,0.770256698131561,0.421498209238052,139.029998779297,0.0,0.285273432731628,0.115470051765442,0.0258198883384466,-0.0475455746054649,0.0,8.32340717315674,3.20000004768372,0.0,-0.142636716365814,5.99627590179443,6.32836771011353,0.129099443554878,0.0,3.0
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InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,-0.163972795009613,0.0,0.0,17.0665702819824,18.1510906219482,0.0,10.4581613540649,0.650697648525238,0.0,2.20076751708984,68.5500030517578,1.0,0.870295226573944,4.87599515914917,2308.07006835938,0.0678500458598137,0.85607236623764,1.62817847728729,2.15611481666565,-0.534995079040527,2.0341055393219,39.4619522094727,13.9212312698364,1.02680778503418,0.110706396400928,38.6543998718262,54.977783203125,0.953950762748718,0.0960428789258003,8.56123638153076
InChI%3D1S%2FC19H21ClN2O%2Fc20-16-12-10-15%2811-13-16%2914-22%2818-8-4-5-9-18%2919%2823%2921-17-6-2-1-3-7-17%2Fh1-3%2C6-7%2C10-13%2C18H%2C4-5%2C8-9%2C14H2%2C%28H%2C21%2C23%29,-0.00650440948083997,0.0,0.0,19.9065036773682,13.7845706939697,0.0,2.63399767875671,0.0,1.0,1.23537516593933,35.8300018310547,0.0,0.682839632034302,4.52580499649048,1610.0400390625,0.143401682376862,0.228339523077011,1.20494639873505,1.55750012397766,-0.20555467903614,1.91517984867096,32.2071990966797,8.90909099578857,1.04157376289368,0.16498389840126,28.1147556304932,39.2013206481934,0.646476864814758,-0.0706994757056236,5.23497915267944
InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,0.0524527989327908,0.0,0.0,11.7522029876709,17.1422424316406,0.0,8.04298305511475,0.5,0.0,3.59247779846191,26.2999992370605,1.0,0.731927752494812,5.83561897277832,1997.06005859375,0.586182355880737,0.583863437175751,3.09238886833191,3.23703503608704,-0.341768890619278,2.39987826347351,42.767822265625,9.24038028717041,1.27447426319122,0.0362757034599781,35.6933670043945,55.925708770752,1.81872248649597,0.0457729212939739,5.43751811981201
InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,0.219339579343796,0.0,0.5,2.40685200691223,8.87986373901367,0.0,7.03056669235229,0.0,1.0,1.27157127857208,50.189998626709,1.0,0.875244200229645,2.50419282913208,231.050003051758,0.0965886190533638,0.339297860860825,1.02386450767517,1.37711954116821,-0.13661926984787,1.15106785297394,32.3344345092773,4.47258996963501,0.612984657287598,-0.00148902332875878,20.9000301361084,32.7441596984863,0.600024223327637,-0.165257200598717,2.24000000953674
InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,-0.0259905904531479,1.0,0.0,0.333333343267441,12.3475112915039,0.0,3.30192732810974,0.0,0.0,1.80055010318756,69.5899963378906,0.0,0.766210317611694,5.08245897293091,336.079986572266,0.0793735086917877,0.504551112651825,2.77381730079651,2.73961186408997,-0.385308176279068,1.7229015827179,53.2398338317871,5.55765581130981,0.954301357269287,0.310848027467728,36.0421905517578,50.1037330627441,1.4627867937088,-0.241101905703545,3.49519896507263
InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,-0.319171071052551,0.0,0.5,3.30192732810974,13.2579307556152,0.0,0.333333343267441,0.0,0.0,3.33321189880371,74.3000030517578,2.0,0.792407631874084,4.49834871292114,682.090026855469,0.0402003787457943,0.416964501142502,2.97250461578369,3.92145895957947,-0.359250247478485,2.41595697402954,50.4519729614258,6.18549346923828,1.37274444103241,0.250029951334,37.1067924499512,77.688591003418,2.69251680374146,0.0220525972545147,4.79500532150269
InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,0.0,0.0,0.0,15.6903028488159,6.77350282669067,0.0,1.0,0.0,0.0,0.333333343267441,0.0,0.0,0.726038634777069,1.88091146945953,397.0,0.0320750139653683,0.0,0.38490018248558,0.5,0.0,0.829344630241394,12.0,4.296875,0.320750147104263,0.0,13.0,16.0,0.16666667163372,0.0,2.25
InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,-0.0357447862625122,0.0,0.5,4.67853116989136,12.6832818984985,0.0,4.86291837692261,0.0,0.0,2.16865420341492,42.5200004577637,2.0,0.538249254226685,4.74743032455444,334.070007324219,0.144516557455063,0.269040733575821,2.61526226997375,3.14166283607483,-0.0588252022862434,2.29146075248718,57.5277061462402,5.78000020980835,1.36948323249817,-0.0105730900540948,36.2593193054199,54.3958778381348,1.2711638212204,-0.0523757971823215,3.19113564491272
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InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,-0.207697778940201,0.0,0.200000002980232,9.75809478759766,14.5752172470093,0.0,7.93769073486328,0.63245552778244,0.0,1.56160545349121,46.6100006103516,2.0,0.780230820178986,4.0768575668335,1752.0400390625,0.081551268696785,0.47928249835968,1.55912888050079,2.27691268920898,-0.287081509828568,1.75979053974152,26.6833953857422,9.62975788116455,0.862528026103973,0.0442177765071392,26.8269233703613,37.1551361083984,0.768739402294159,0.105088397860527,5.25
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InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,0.0548286810517311,1.0,0.16666667163372,0.5,12.2077178955078,0.0,2.38110160827637,1.85314404964447,0.0,1.71404576301575,74.879997253418,2.0,0.724463045597076,3.01976370811462,990.080017089844,0.0,0.790020704269409,1.36288523674011,1.47910904884338,-0.699491560459137,0.703836143016815,35.5955009460449,8.22684288024902,0.260260671377182,0.554194211959839,30.5196666717529,38.3351058959961,0.583911240100861,-0.275440156459808,5.26748991012573
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InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,0.167134791612625,0.0,0.25,1.79389321804047,10.9562530517578,0.0,3.78929138183594,0.81649661064148,0.0,2.06008291244507,,2.0,0.905476570129395,3.0411159992218,478.059997558594,0.161493748426437,0.511789619922638,1.50785207748413,2.03949403762817,-0.339242994785309,1.15123641490936,36.1089019775391,5.17479181289673,0.687051653862,0.205278247594833,24.7303981781006,41.0687408447266,1.01448941230774,-0.179456248879433,2.65927982330322
InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,-0.306934177875519,0.0,0.200000002980232,3.96540641784668,7.9423942565918,0.0,3.96540641784668,1.26491105556488,0.0,0.743570029735565,52.5999984741211,2.0,0.55915629863739,1.73768270015717,394.040008544922,0.0277777779847383,0.562051951885223,0.529799103736877,0.661310255527496,-0.391043871641159,0.636608183383942,17.0978755950928,5.77777767181396,0.255171269178391,0.231138527393341,15.9925518035889,20.8773059844971,0.227670907974243,-0.0625985562801361,2.99432897567749
InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,0.385595083236694,0.0,0.57235711812973,4.20253658294678,14.8477916717529,0.0,8.0873851776123,0.94494080543518,0.0,2.5618588924408,,3.0,0.715419352054596,5.32120132446289,2049.05004882812,0.746890723705292,0.584840416908264,2.71335363388062,3.20906567573547,-0.402944058179855,2.60080742835999,27.4578647613525,6.95749998092651,1.26147377490997,0.391086637973785,28.1590156555176,41.0956039428711,1.77415037155151,-0.524561107158661,3.48559665679932
InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,-0.324566423892975,,0.200000002980232,10.3424243927002,12.1850347518921,0.0,3.96540641784668,1.26491105556488,,0.743570029735565,52.5999984741211,,0.671923458576202,2.82898664474487,1384.0400390625,0.0277777779847383,0.545336365699768,0.505391359329224,0.659422278404236,-0.363818198442459,0.969862282276154,23.0978755950928,10.6875,0.51934140920639,0.193818584084511,21.9925518035889,27.5414905548096,0.227670907974243,-0.032525472342968,6.54934597015381
InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,-4.38154120274703e-06,,0.0,6.08364343643188,5.96410179138184,0.0,1.0,0.0,,0.5,0.0,,0.846303284168243,1.46623921394348,369.0,0.0185185186564922,0.00105927919503301,0.636894524097443,0.51089733839035,-0.000127162595163099,0.478822350502014,9.0,3.23966932296753,0.165337100625038,-0.000321628234814852,9.0,11.0,0.38490018248558,-7.63912903494202e-05,2.0
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InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,-4.31625630881172e-06,,0.0,0.0,9.11668109893799,0.0,9.1254653930664,0.0,,1.15470051765442,20.2299995422363,,0.395747035741806,3.44343066215515,37.060001373291,0.0955731347203255,0.226349651813507,2.30384564399719,2.87501883506775,-0.00179769203532487,0.860857665538788,51.3382377624512,3.3950617313385,0.383553832769394,-0.111216224730015,22.0907783508301,38.1815567016602,0.764585077762604,-0.0553342513740063,1.5625
InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,0.0204473026096821,0.0,0.0,15.3729782104492,15.9834108352661,1.0,4.30178546905518,0.5,0.0,1.04676640033722,,1.0,0.632677853107452,4.68397998809814,1801.06005859375,0.0455132834613323,0.371731102466583,0.696404218673706,0.91174066066742,-0.22589910030365,2.14270162582397,41.1094207763672,12.3984375,1.32538497447968,0.0709676966071129,32.9799423217773,45.446174621582,0.446607679128647,-0.0253239423036575,8.04432106018066
InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,-0.0799171626567841,0.0,0.0,9.66308879852295,12.2967262268066,0.0,4.50879764556885,0.333333343267441,0.0,1.06423509120941,29.5400009155273,1.0,0.684250235557556,3.47625875473022,1384.03002929688,0.0675251036882401,0.351166874170303,1.15595817565918,1.55945336818695,-0.18556934595108,1.35410368442535,21.9089260101318,7.85204076766968,0.606803238391876,-0.0768917500972748,22.4948310852051,30.7124824523926,0.496786832809448,0.173260554671288,4.02337455749512
InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,-0.245933249592781,0.0,0.0,15.5708599090576,16.1613292694092,0.0,6.64349460601807,0.458566069602966,0.0,1.49379348754883,,1.0,0.859184503555298,4.69231748580933,1899.06005859375,0.0998776853084564,0.711455285549164,1.4532151222229,1.782719373703,-0.409012377262115,2.1231734752655,38.1706161499023,10.6837606430054,1.13411295413971,-0.0707837417721748,33.7749366760254,46.2801399230957,0.710176825523376,0.278423577547073,5.75778532028198
InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,-0.14359675347805,0.0,0.0,4.37048530578613,12.8283252716064,0.0,4.88359355926514,0.200000002980232,0.0,1.09599566459656,29.5400009155273,1.0,0.719186186790466,3.4034059047699,1339.0400390625,0.0518248938024044,0.434747338294983,1.34450352191925,2.09784436225891,-0.221941351890564,1.62706816196442,28.6216793060303,8.32320022583008,0.77486264705658,-0.0808344781398773,22.446569442749,29.0003128051758,0.613974988460541,0.173467963933945,4.23140478134155
InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,-0.161739096045494,1.0,0.0,0.0,11.5772085189819,0.0,0.0,1.5,0.0,2.49692630767822,54.5699996948242,1.0,0.832916975021362,4.15257549285889,205.089996337891,0.0,0.739598512649536,5.41833448410034,3.47051763534546,-0.663879036903381,0.728197395801544,123.689979553223,4.48148155212402,0.27329483628273,0.540416538715363,37.9461097717285,95.7728805541992,3.33353495597839,-0.281187504529953,4.15224933624268
InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,-0.136566579341888,0.0,0.0,10.2044124603271,17.2459125518799,0.0,9.42908191680908,0.534522473812103,0.0,2.70853662490845,59.3199996948242,1.0,0.767951786518097,5.13575649261475,1589.06994628906,0.640931010246277,0.631684482097626,2.49684023857117,2.70376133918762,-0.288121998310089,2.31452298164368,48.6109466552734,10.0799999237061,1.10724103450775,-0.061634935438633,37.3119049072266,58.3771896362305,1.84618031978607,0.16561795771122,5.82579278945923
InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,0.21503446996212,0.0,0.696238338947296,1.98270320892334,12.8896455764771,0.0,6.05824279785156,0.0,1.0,2.06331372261047,,2.0,0.947393000125885,3.12200856208801,805.080017089844,0.145135462284088,0.574943542480469,1.27205157279968,1.86974239349365,-0.414250105619431,1.28845059871674,39.8288803100586,7.05078125,0.822535634040833,0.399855703115463,28.2292327880859,44.6234588623047,0.995753526687622,-0.441376090049744,4.05000019073486
InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,0.218080326914787,1.0,0.0,0.646330416202545,13.7544717788696,0.5,2.94168281555176,0.0,0.0,1.91957592964172,95.370002746582,0.0,0.735402762889862,4.55974721908569,1258.06994628906,0.0286596473306417,0.543546617031097,1.90711963176727,2.66581845283508,-0.45906063914299,1.54264938831329,33.8215484619141,7.69526624679565,0.986797273159027,0.413914769887924,33.8517189025879,43.4697799682617,1.44108521938324,-0.362432897090912,5.47919130325317
InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,0.00173615640960634,1.0,0.0,7.15874099731445,11.0003433227539,0.0,0.0,0.0,0.0,1.13090085983276,76.4300003051758,0.0,0.797505617141724,8.20757389068604,659.039978027344,0.039283711463213,0.152647241950035,5.49251508712769,7.34266519546509,-0.083590880036354,3.38220000267029,32.6803894042969,5.77777767181396,1.82041966915131,0.0125428251922131,31.7858638763428,41.3203964233398,3.39741611480713,-0.0109102427959442,3.96000003814697
InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,0.109154462814331,0.0,0.0,6.45515155792236,9.82838535308838,0.0,3.14734530448914,0.25,1.0,0.811611413955688,,0.0,,3.29184412956238,660.039978027344,0.10809437930584,0.322891980409622,0.94354808330536,1.20997631549835,-0.164527058601379,1.46519470214844,24.036678314209,6.07438039779663,0.568450570106506,-0.0672471523284912,21.6682167053223,29.3897457122803,0.379690766334534,0.0325915552675724,3.49519896507263
InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,0.288331657648087,0.0,0.94494080543518,10.8488063812256,14.9495706558228,0.0,10.7566661834717,0.0,1.0,1.97935700416565,,2.0,0.79376345872879,5.49305438995361,2159.07006835938,0.357806622982025,0.659746408462524,2.15444278717041,2.86790466308594,-0.242021694779396,2.84948754310608,30.9054145812988,7.78799343109131,1.86750531196594,-0.129058614373207,32.0737266540527,45.2606315612793,0.95981878042221,-0.146106049418449,3.80580282211304
InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,-0.0232678279280663,0.0,0.0,14.8473701477051,8.96549510955811,0.0,1.0,0.0,0.0,0.605498850345612,,0.0,0.732963860034943,3.91961240768433,1114.02001953125,0.205669313669205,0.162430375814438,1.10406935214996,1.87841093540192,-0.0821050181984901,2.56391787528992,14.7199764251709,3.86776852607727,1.51187324523926,-0.0609587766230106,16.9971122741699,23.3294811248779,0.381720691919327,0.0812335163354874,1.64828300476074
InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,0.0135192386806011,0.0,0.333333343267441,8.69190216064453,15.3877849578857,0.0,3.91424512863159,0.81649661064148,1.0,2.07462286949158,46.5299987792969,1.0,0.688962519168854,4.21947526931763,1059.05004882812,0.136886715888977,0.402813315391541,1.93664383888245,2.17081260681152,-0.179166406393051,1.94318199157715,110.83959197998,7.71349859237671,1.28193199634552,-0.100788466632366,35.6337203979492,58.7098159790039,1.32889437675476,0.129028648138046,4.30839014053345
InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,0.215046420693398,1.0,0.16666667163372,0.0,8.69799613952637,0.0,0.5,2.42946577072144,0.0,1.50412690639496,80.870002746582,2.0,0.870352923870087,1.57733941078186,494.070007324219,0.0,0.831988573074341,0.552688717842102,0.579788684844971,-0.763272225856781,0.340150713920593,24.2972278594971,6.47750854492188,0.0879847630858421,0.666885256767273,24.7335586547852,28.4861698150635,0.348629206418991,-0.412969946861267,5.48096895217896
InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,-0.0077746300958097,0.0,0.0,19.1782283782959,12.8791284561157,0.0,0.0666666701436043,0.5,0.0,0.81649661064148,88.1999969482422,1.0,0.940823674201965,3.191890001297,2120.05004882812,0.0,0.376236647367477,0.109956599771976,0.0777510553598404,-0.257107794284821,1.3459450006485,22.6289024353027,15.3900003433228,0.863338470458984,0.106714904308319,20.6610164642334,23.0168952941895,0.155502110719681,-0.029239559546113,19.0588226318359
InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,0.108615897595882,0.0,0.16666667163372,1.44224953651428,14.025710105896,0.0,9.35554885864258,0.70710676908493,0.0,2.4996120929718,43.3699989318848,2.0,0.97047746181488,4.71444368362427,1747.03002929688,0.697323858737946,0.415267020463943,2.77576041221619,3.13606452941895,-0.191579267382622,1.94815766811371,24.3234062194824,6.85714292526245,0.93906831741333,0.0566780343651772,24.3283672332764,34.7670211791992,1.81525766849518,-0.150567620992661,3.75308632850647
InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,0.0218576788902283,0.0,0.0,8.97106170654297,14.9542226791382,0.0,3.43569183349609,0.825481832027435,0.0,2.59413981437683,57.6500015258789,1.0,0.96159416437149,3.49682211875916,1602.07995605469,0.0422228537499905,0.888810396194458,0.878164649009705,0.883155941963196,-0.519438922405243,1.24787724018097,34.963996887207,11.2534627914429,0.628140270709991,0.0494445040822029,32.4023704528809,49.2327117919922,0.572224676609039,0.0263792183250189,8.09951305389404
InChI%3D1S%2FC15H15ClN4O6S%2Fc1-3-26-13%2821%299-6-4-5-7-10%289%2927%2823%2C24%2920-15%2822%2919-14-17-11%2816%298-12%2818-14%2925-2%2Fh4-8H%2C3H2%2C1-2H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.336980193853378,0.0,1.42381393909454,3.80727863311768,15.4249572753906,2.38110160827637,5.50270652770996,1.35477125644684,1.0,2.52571153640747,,3.0,0.932336449623108,3.94491815567017,1147.11999511719,0.0666891485452652,0.927502512931824,1.43145215511322,1.94524192810059,-0.677612900733948,1.61581027507782,46.9272727966309,10.6837606430054,0.833499372005463,0.595542311668396,42.0036354064941,56.650691986084,0.854319393634796,-0.673881828784943,6.77953815460205
InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,0.253541797399521,0.0,1.42381393909454,3.96540641784668,14.7140941619873,3.63872194290161,5.50270652770996,1.35477125644684,1.0,2.52571153640747,,3.0,0.930810153484344,3.98130059242249,1466.11999511719,0.0766307339072227,0.958904266357422,1.44807934761047,1.95552241802216,-0.79074764251709,1.64937102794647,38.5745086669922,9.97229957580566,0.816033720970154,0.756403386592865,39.3842658996582,51.8659400939941,0.838079810142517,-0.682878851890564,6.26086950302124
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InChI%3D1S%2FC19H14F3NO%2Fc1-23-11-16%2813-6-3-2-4-7-13%2918%2824%2917%2812-23%2914-8-5-9-15%2810-14%2919%2820%2C21%2922%2Fh2-12H%2C1H3,0.158872187137604,0.0,0.0,13.6788625717163,13.2544221878052,0.0,6.63197565078735,0.0,0.0,2.59698700904846,,1.0,0.480845600366592,4.49364709854126,1384.05004882812,0.138195022940636,0.490348100662231,1.70571434497833,2.31763672828674,-0.250023633241653,2.46219682693481,29.640588760376,7.70914125442505,1.35810506343842,-0.0114829326048493,28.5760021209717,45.2480430603027,0.905696094036102,-0.0509561449289322,4.41145849227905
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InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,-0.0212198682129383,0.0,2.35033822059631,0.0,5.96715831756592,0.0,6.08364343643188,1.70639371871948,4.0,0.992387473583221,,1.0,0.865849673748016,1.4760023355484,268.059997558594,0.0584451928734779,0.63394683599472,0.61109459400177,0.649395048618317,-0.168417930603027,0.387654721736908,16.6468143463135,3.80622839927673,0.139851212501526,-0.218943372368813,14.3246440887451,21.4274806976318,0.335568726062775,0.0723711773753166,1.85950410366058
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InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,-0.0180799681693316,,0.0,3.30192732810974,5.0206446647644,0.0,0.333333343267441,0.0,,0.577350258827209,26.0200004577637,,0.606096148490906,1.12198138237,140.020004272461,0.0475345477461815,0.0410009883344173,0.329329013824463,0.259733587503433,-0.0123502882197499,0.440440118312836,16.0727424621582,2.51999998092651,0.095069095492363,-0.00201437715440989,10.1179227828979,14.2358455657959,0.285207271575928,-0.0010634494246915,1.79999995231628
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InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,-0.0559870675206184,0.0,0.0,5.69588470458984,8.89595317840576,0.0,1.65096366405487,0.81649661064148,0.0,1.19065701961517,,1.0,0.851412236690521,2.53556561470032,690.030029296875,0.216861382126808,0.46637150645256,1.10687875747681,1.29663181304932,-0.228901341557503,0.912188827991486,17.3234062194824,4.47258996963501,0.44832056760788,-0.0797488838434219,17.6604595184326,22.7670211791992,0.613547742366791,0.128975421190262,2.24000000953674
InChI%3D1S%2FC22H24N2O8%2Fc1-21%2831%298-5-4-6-11%2825%2912%288%2916%2826%2913-9%2821%297-10-15%2824%282%293%2917%2827%2914%2820%2823%2930%2919%2829%2922%2810%2C32%2918%2813%2928%2Fh4-6%2C9-10%2C15%2C25-26%2C30-32H%2C7%2C23H2%2C1-3H3,-0.0936982557177544,0.0,5.04098844528198,2.40685200691223,17.6565856933594,0.0,25.2554893493652,0.0,5.0,3.92550897598267,181.619995117188,3.0,0.835121393203735,7.00558853149414,2372.10009765625,0.267828583717346,0.846275269985199,4.17410087585449,6.37066555023193,-0.1579450070858,4.17581415176392,38.9157295227051,8.29369831085205,2.8578634262085,-0.084120087325573,38.321475982666,64.6975860595703,1.87493407726288,-0.253435164690018,3.37035131454468
InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,-0.0128082726150751,0.0,0.5,0.0,4.47081708908081,0.0,0.0,1.0,1.0,0.40824830532074,70.0,1.0,,0.803438544273376,114.040000915527,0.0,0.383322209119797,0.079056940972805,0.079056940972805,-0.331193804740906,0.0,13.9738206863403,3.20000004768372,0.0,0.191814437508583,12.6378469467163,9.23433876037598,0.111803397536278,-0.0394734553992748,5.33333349227905
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InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,-0.0273882932960987,0.0,1.44224953651428,0.5,12.9179286956787,0.0,6.35979080200195,0.0,0.0,3.33808398246765,71.5199966430664,4.0,0.832382380962372,3.16128253936768,1015.09997558594,0.0383675172924995,0.463155657052994,1.78220582008362,2.66484522819519,-0.196247428655624,1.3601850271225,31.6839733123779,7.92000007629395,0.729861319065094,0.00787213258445263,27.7901458740234,45.7906455993652,1.06794381141663,0.0899641513824463,4.9886622428894
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InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,0.0714824572205544,0.0,0.94494080543518,3.96540641784668,9.42581939697266,0.0,3.14734530448914,0.0,0.0,1.97523474693298,,3.0,0.792617559432983,3.21429538726807,601.059997558594,0.0994400382041931,0.341001242399216,1.65964698791504,2.54656839370728,-0.259424895048141,1.39613258838654,25.1711368560791,4.34911251068115,0.823575437068939,0.276938706636429,27.1703758239746,36.074161529541,0.855325043201447,-0.261385858058929,2.20415234565735
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InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,0.0142642995342612,0.0,0.0,1.0,13.3240051269531,0.0,5.08567523956299,0.0,0.0,2.61046195030212,0.0,0.0,0.558619022369385,8.60579872131348,304.070007324219,2.18948459625244,0.302197933197021,9.21094512939453,16.0753898620605,-0.00938520021736622,4.82770586013794,70.9892730712891,2.93877553939819,3.05369520187378,-0.0841009095311165,32.6621627807617,73.9405517578125,2.70293641090393,-0.153267174959183,0.900890529155731
InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,-0.0368339642882347,0.0,0.5,1.65096366405487,8.84089851379395,0.0,3.87917613983154,0.666666686534882,1.0,1.26007962226868,46.5299987792969,1.0,0.953249633312225,2.07590556144714,302.049987792969,0.0643754005432129,0.414854943752289,0.849579513072968,0.92309421300888,-0.15866807103157,0.750403881072998,31.7489147186279,5.18559551239014,0.359954923391342,-0.177628308534622,19.2318420410156,29.5739707946777,0.582126975059509,0.185659170150757,3.59183669090271
InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,-0.0573898293077946,0.0,0.0,0.0,5.68328142166138,1.0,0.333333343267441,0.0,0.0,0.81649661064148,149.360000610352,0.0,0.445820510387421,0.522910177707672,113.059997558594,0.0,0.127752795815468,0.167705103754997,0.0838525518774986,-0.081574983894825,0.211977556347847,21.6954574584961,3.9375,0.0,-0.00648657139390707,11.3642997741699,17.5062026977539,0.335410207509995,0.0625286996364594,7.19999980926514
InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,0.259362131357193,0.0,2.57018876075745,7.85652256011963,41.5266075134277,0.0,0.0,7.85780143737793,5.0,7.14507865905762,,3.0,,14.0400400161743,18210.1796875,0.257648050785065,2.41405749320984,7.03544282913208,10.2175445556641,-1.02771043777466,6.7848014831543,79.5259628295898,25.0956726074219,4.0680136680603,-0.511655390262604,78.1329498291016,120.710205078125,3.93277454376221,0.242509827017784,14.5880489349365
InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,0.10186567902565,0.0,0.142857149243355,4.98904466629028,10.6406850814819,0.0,2.40685200691223,1.06904494762421,0.0,0.804737865924835,,2.0,0.761473953723907,2.08288264274597,919.049987792969,0.0215165745466948,0.642045915126801,0.430390179157257,0.451420277357101,-0.395910680294037,0.748760044574738,21.4578647613525,8.99173545837402,0.382964849472046,0.0619498901069164,20.3249225616455,26.0400447845459,0.231216385960579,0.0142170591279864,5.68047332763672
InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,0.246673852205276,0.0,0.0,0.819827675819397,7.6180419921875,1.5,4.38093566894531,0.0,0.0,1.0157356262207,,0.0,0.836702227592468,1.93553447723389,547.059997558594,0.0930871739983559,0.36295560002327,0.62560361623764,0.734743475914001,-0.150970920920372,0.659703195095062,16.1599273681641,4.24489784240723,0.368951231241226,0.119083762168884,16.4956665039062,20.9632377624512,0.436728298664093,-0.367018163204193,2.53439998626709
InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,-0.143466517329216,0.0,0.16666667163372,13.6295986175537,33.7061424255371,0.0,34.8324012756348,1.70726346969604,0.0,3.81543040275574,,2.0,0.838832795619965,14.7712125778198,13732.099609375,0.919857561588287,1.50054204463959,6.30499792098999,10.1143884658813,-0.788875102996826,8.87255191802979,59.330207824707,18.5077667236328,6.41000366210938,-0.119252011179924,62.8120269775391,92.1873321533203,2.58977150917053,0.304907441139221,9.10374546051025
InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,-0.17551426589489,0.0,0.0,12.5511426925659,15.5228118896484,0.0,4.77054214477539,0.534522473812103,0.0,2.71531772613525,59.3199996948242,1.0,0.530386328697205,5.60309886932373,1951.0400390625,0.560620844364166,0.502260327339172,4.26772594451904,3.899409532547,-0.24014288187027,1.51287472248077,28.6833953857422,8.16326522827148,0.737823605537415,-0.0226655192673206,29.8266448974609,42.5973892211914,2.06621527671814,0.0870278626680374,4.37950420379639
InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,0.0678894370794296,0.0,0.0,2.94168281555176,6.44705104827881,0.0,2.38110160827637,0.0,0.0,0.607487261295319,23.7900009155273,0.0,0.664060056209564,1.7045065164566,79.0299987792969,0.0665826052427292,0.156838670372963,0.75816535949707,0.971701979637146,-0.0218074358999729,0.433317959308624,25.7854957580566,3.40828394889832,0.216540738940239,-0.0151198050007224,14.0696601867676,20.9731349945068,0.389826834201813,-0.108632676303387,1.75
InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,0.0828616917133331,0.0,0.0,1.88988161087036,13.4745693206787,0.0,7.38313722610474,0.0,0.0,2.68646693229675,0.0,0.0,0.616876184940338,9.41585636138916,535.059997558594,2.54049110412598,0.254131346940994,9.48432064056396,16.9049129486084,-0.00357348960824311,5.89081382751465,64.2765197753906,2.86127543449402,4.16053533554077,-0.103815689682961,32.7104225158691,74.0370788574219,2.75688409805298,-0.12751305103302,0.855424344539642
InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,0.178751662373543,0.0,0.0,1.65096366405487,9.48421573638916,0.333333343267441,5.77347040176392,0.0,0.0,1.24401688575745,,1.0,0.883607804775238,4.03639268875122,319.049987792969,0.280443072319031,0.312437683343887,1.4838535785675,2.09020113945007,-0.164254426956177,2.00973010063171,28.7499504089355,3.78559994697571,1.21293890476227,-0.00729036005213857,24.6759738922119,44.8041610717773,0.875813603401184,-0.105811543762684,1.8512396812439
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,5.6391658782959,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.515992939472198,0.0,4.03000020980835,0.0,0.113729648292065,0.0,0.0,-0.084744393825531,0.0,98.2289352416992,1.33333337306976,0.0,0.0278795715421438,16.2570877075195,83.5319900512695,2.5250928401947,0.0,
InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,0.28693875670433,0.0,0.0,0.0,9.39012813568115,4.0612621307373,2.38110160827637,0.0,0.0,1.10517168045044,,0.0,0.866917252540588,1.68543088436127,718.059997558594,0.0365953594446182,0.360783010721207,0.485017627477646,0.697168111801147,-0.337742358446121,0.682373344898224,23.5126934051514,5.77777767181396,0.463609933853149,0.359437346458435,17.6135902404785,25.9030170440674,0.533665716648102,-0.39618182182312,4.3878116607666
InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,0.0553606562316418,0.0,0.0,8.69190216064453,13.9143295288086,0.0,3.34162521362305,0.0,0.0,2.20383214950562,18.4599990844727,0.0,0.67983466386795,3.88025116920471,949.049987792969,0.054755475372076,0.43133157491684,2.23351287841797,3.58294439315796,-0.241818204522133,1.80698800086975,45.687198638916,7.51300716400146,0.958912312984467,-0.00276222778484225,29.1835803985596,61.3218421936035,2.2430944442749,0.0342177674174309,4.48753452301025
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%2C1H2,0.0778457894921303,0.0,0.0,0.0,13.8828172683716,0.0,12.9486093521118,0.0,0.0,2.89746475219727,12.5299997329712,0.0,0.68558406829834,10.0797109603882,619.070007324219,3.18710446357727,0.419459044933319,9.88798713684082,17.6573753356934,-0.074646882712841,6.72481441497803,66.0509872436523,2.68698358535767,5.05574607849121,-0.100369319319725,35.3746070861816,76.7012634277344,2.91401886940002,-0.0783612951636314,0.79778391122818
InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,-0.0363313965499401,0.0,0.0,1.0,6.25521373748779,0.0,0.0,0.0,0.0,1.56066012382507,0.0,0.0,0.66730785369873,1.46155202388763,319.019989013672,0.0,0.164992839097977,1.06066012382507,1.55622899532318,-0.106648869812489,0.0,15.0727415084839,2.34375,0.0,-0.0220172274857759,8.6164779663086,10.1179227828979,2.20710682868958,0.0825010687112808,6.0
InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,-0.00669821258634329,0.0,0.0,8.68816184997559,8.529953956604,0.0,0.0,0.0,0.0,0.402368932962418,,1.0,0.731394648551941,2.9258987903595,709.030029296875,0.0,0.208221346139908,0.577858865261078,0.825392305850983,-0.177005678415298,1.43685436248779,19.2622108459473,5.61224508285522,0.983522832393646,0.144118443131447,16.1702175140381,21.2254848480225,0.223606795072556,-0.0687424167990685,3.515625
InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,0.544021427631378,0.0,0.0,3.34538722038269,15.1410646438599,0.333333343267441,5.9316611289978,0.75,0.0,1.83119428157806,,1.0,0.778353750705719,5.20592308044434,2257.06005859375,0.113803200423717,0.602609217166901,2.90659403800964,3.50545406341553,-0.282973170280457,1.62491834163666,27.8178520202637,9.08734703063965,0.915609657764435,0.0534510537981987,28.0445728302002,39.2625007629395,1.21936345100403,-0.342015713453293,4.60117721557617
InChI%3D1S%2FC17H26ClNO3S%2Fc1-4-14%2819-22-8-6-7-18%2917-15%2820%2910-13%2811-16%2817%2921%299-12%283%2923-5-2%2Fh6-7%2C12-13%2C19H%2C4-5%2C8-11H2%2C1-3H3,0.00995975360274315,0.0,0.25,5.75488233566284,15.6354246139526,0.0,6.38240623474121,0.400000005960464,0.0,1.24198162555695,80.6999969482422,2.0,0.963180243968964,5.01460123062134,1895.06005859375,0.0730204954743385,0.419388145208359,1.61959934234619,2.58987092971802,-0.0960025191307068,2.14187836647034,39.5239028930664,11.5362663269043,1.45473980903625,-0.0349220894277096,30.0072345733643,38.4522018432617,0.999350070953369,-0.184261217713356,7.18367338180542
InChI%3D1S%2FC19H26O4S%2Fc1-5-14-21-24%2820%2923-18-9-7-6-8-17%2818%2922-16-12-10-15%2811-13-16%2919%282%2C3%294%2Fh1%2C10-13%2C17-18H%2C6-9%2C14H2%2C2-4H3,-0.119259305298328,0.0,0.0,10.4750785827637,15.0770893096924,0.0,2.10257887840271,1.10520946979523,0.0,2.33649563789368,63.9700012207031,1.0,0.849436104297638,4.49201726913452,2049.05004882812,0.0932705029845238,0.485722661018372,1.88816690444946,2.16108584403992,-0.362083852291107,2.13424253463745,33.2256278991699,9.62975788116455,1.12639367580414,0.186341911554337,33.9975662231445,41.987621307373,1.65282416343689,-0.0424199961125851,6.68244552612305
InChI%3D1S%2FC14H16ClO5PS%2Fc1-4-17-21%2822%2C18-5-2%2920-10-6-7-11-9%283%2913%2815%2914%2816%2919-12%2811%298-10%2Fh6-8H%2C4-5H2%2C1-3H3,0.0664825364947319,1.0,0.0,2.67153358459473,14.8877849578857,0.0,7.13593721389771,0.759835660457611,0.0,2.05425262451172,,1.0,0.895379424095154,5.73694658279419,1059.07995605469,0.0788334086537361,0.690035998821259,2.48740100860596,3.54669260978699,-0.507993102073669,1.95054578781128,45.3632659912109,7.71349859237671,1.23035418987274,0.295601844787598,40.1349906921387,55.0638046264648,1.42041003704071,-0.150184988975525,4.30839014053345
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InChI%3D1S%2FC17H20N2S%2Fc1-13%2818%282%293%2912-19-14-8-4-6-10-16%2814%2920-17-11-7-5-9-15%2817%2919%2Fh4-11%2C13H%2C12H2%2C1-3H3,-0.0619923993945122,0.0,0.0,10.9025850296021,13.0224313735962,0.0,4.25141477584839,0.0,0.0,1.31061720848083,,0.0,0.675817728042603,4.99063062667847,1384.03002929688,0.196149662137032,0.172241374850273,2.30971956253052,2.67976403236389,-0.105069108307362,2.78763628005981,26.847728729248,6.40582704544067,1.88708662986755,-0.0434490218758583,26.3366813659668,38.8424377441406,1.00248289108276,0.114865086972713,3.12244892120361
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InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,0.0640123710036278,0.0,0.25,7.36047554016113,21.3375396728516,0.0,16.0930500030518,0.0,1.0,2.45419096946716,73.120002746582,1.0,0.545230507850647,6.53256034851074,1246.07995605469,0.239813357591629,0.390258997678757,3.00793099403381,4.55041551589966,-0.127702385187149,3.13977861404419,268.971740722656,10.7448015213013,1.79381608963013,0.00400251802057028,56.198055267334,94.2851104736328,1.78852033615112,-0.118670113384724,5.88000011444092
InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,-0.0265794824808836,0.0,0.0,13.929573059082,15.0677423477173,0.5,3.19322633743286,0.333333343267441,1.0,2.37289905548096,,0.0,0.802428185939789,4.37214756011963,2316.05004882812,0.0730766803026199,0.39281564950943,2.03912138938904,2.18894863128662,-0.226131230592728,1.80444812774658,27.6289024353027,8.79224395751953,0.994552254676819,-0.0373818501830101,29.1871910095215,41.5986442565918,1.82741415500641,0.0991633385419846,5.25848817825317
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InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,-0.150588676333427,0.0,0.142857149243355,1.65096366405487,12.9813594818115,0.5,7.53310680389404,0.534522473812103,0.0,2.14877486228943,,2.0,0.82101422548294,4.02589321136475,1344.05004882812,0.157329797744751,0.53595107793808,2.62235641479492,2.48522448539734,-0.347445696592331,1.43291473388672,24.0433826446533,6.62993574142456,0.846795797348022,0.139837875962257,23.9931087493896,36.6813087463379,1.22873520851135,-0.0393577180802822,3.34710741043091
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InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,0.000437161012087017,0.0,0.0,8.05471801757812,11.8190212249756,0.200000002980232,4.13085174560547,0.0,0.0,1.03125095367432,,0.0,0.7348792552948,3.08568215370178,682.049987792969,0.0841508135199547,0.26328906416893,1.04687249660492,1.46475899219513,-0.076519750058651,1.3208122253418,35.9199523925781,7.69526624679565,0.793059766292572,-0.0471463613212109,25.2875881195068,34.9699668884277,0.621722519397736,-0.0450176931917667,4.5
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InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,-0.00204457435756922,0.0,0.5,0.333333343267441,9.89744091033936,0.0,5.79836463928223,0.666666686534882,1.0,1.44280898571014,46.5299987792969,1.0,0.893836438655853,2.64384078979492,274.059997558594,0.0793735086917877,0.447163045406342,1.36522090435028,1.24924266338348,-0.157512053847313,1.00280737876892,40.4616661071777,5.36507940292358,0.445324182510376,-0.194338232278824,22.1835803985596,35.4774436950684,0.720471560955048,0.164240017533302,3.5
InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,-0.149510130286217,0.0,0.0,7.44107437133789,15.0645732879639,0.333333343267441,5.95735359191895,0.825481832027435,0.0,1.7057853937149,,1.0,0.911017060279846,3.6948127746582,1375.06994628906,0.094033494591713,0.740772068500519,1.03859579563141,1.22557258605957,-0.395265847444534,1.60073208808899,37.5306053161621,9.97229957580566,0.746604859828949,-0.152308851480484,32.9411239624023,47.5494422912598,0.672832727432251,0.277015149593353,5.99728393554688
InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,-1.39431194838835e-05,0.0,0.0,6.08364343643188,4.69023466110229,0.0,0.0,0.0,0.0,0.288675129413605,26.0200004577637,0.0,0.473668783903122,1.64982986450195,358.010009765625,0.0589255653321743,0.0269772820174694,0.235702261328697,0.25,-0.00865923427045345,0.779039084911346,7.35998821258545,2.34375,0.117851130664349,-0.00447217142209411,7.16618537902832,8.33237075805664,0.16666667163372,-0.000343292398611084,1.5
InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,-0.0475464202463627,0.0,1.5,1.65096366405487,7.84846973419189,0.0,1.65096366405487,1.5,1.0,2.25170421600342,110.029998779297,2.0,0.846672356128693,1.67259275913239,394.070007324219,0.0499732792377472,0.298336118459702,0.610434114933014,0.623062372207642,-0.236037582159042,0.623534619808197,23.9456043243408,4.67999982833862,0.313660830259323,0.0752434656023979,25.1114349365234,27.7571105957031,0.565622448921204,0.0536388121545315,4.3878116607666
InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,0.0291616916656494,0.0,0.142857149243355,3.30192732810974,7.9423942565918,0.0,2.40685200691223,1.06904494762421,0.0,0.804737865924835,52.5999984741211,2.0,0.784767091274261,1.72709548473358,394.040008544922,0.0277777779847383,0.560497939586639,0.50809121131897,0.528737425804138,-0.398015141487122,0.57672393321991,17.0978755950928,5.77777767181396,0.270205736160278,0.200271517038345,15.9925518035889,20.8773059844971,0.25,-0.0743746683001518,3.27272725105286
InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,-0.245803594589233,0.0,2.19557762145996,4.52188587188721,14.9818801879883,0.0,6.48384094238281,0.812599003314972,1.0,4.51871728897095,118.480003356934,4.0,0.832851707935333,3.72386336326599,765.130004882812,0.0817336365580559,0.753110826015472,1.48486232757568,1.75102126598358,-0.371339350938797,1.58153247833252,51.7134284973145,9.42768573760986,0.81821471452713,0.121464982628822,44.0287208557129,62.6876525878906,1.25786304473877,-0.0368135124444962,7.038733959198
InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,-0.0549494549632072,0.0,0.0,21.7277736663818,16.8516178131104,0.0,1.9222846031189,0.0,0.0,2.01131105422974,27.6900005340576,0.0,0.652463972568512,4.55578422546387,2608.03002929688,0.0693057775497437,0.433087289333344,1.82908844947815,2.1013240814209,-0.223544538021088,1.84432637691498,30.3234062194824,11.4075002670288,1.02273321151733,-0.0238341130316257,31.9925518035889,42.988826751709,1.36241543292999,0.0377779640257359,7.33506965637207
InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,-0.0715056657791138,0.0,0.5,0.5,7.26354789733887,0.0,3.53277564048767,0.0,0.0,1.16385459899902,60.1599998474121,2.0,0.563072204589844,1.90005350112915,124.059997558594,0.0685906410217285,0.135993793606758,0.94173264503479,1.09986865520477,0.000715754518751055,0.591205477714539,29.6944217681885,3.80622839927673,0.284130305051804,-0.0212455000728369,17.3427772521973,26.910343170166,0.511299014091492,-0.033577099442482,2.25
InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,0.746209442615509,0.0,1.31037068367004,4.39190816879272,15.699312210083,2.38110160827637,5.03232908248901,1.73205077648163,1.0,2.64660596847534,,3.0,0.74068409204483,3.97224426269531,1453.11999511719,0.0517708286643028,1.06620156764984,1.22102105617523,1.68742859363556,-0.779549896717072,1.69896376132965,40.9889869689941,11.4075002670288,0.9185471534729,0.59689736366272,41.7160797119141,52.1403656005859,0.840790271759033,-0.703916966915131,7.65052080154419
InChI%3D1S%2FCClN%2Fc2-1-3,0.0,0.0,0.0,0.0,2.08110690116882,0.0,0.0,0.0,0.0,0.0,23.7900009155273,0.0,0.735851228237152,0.0,2.01999998092651,0.0,0.127181217074394,0.0,0.0,-0.0706582590937614,0.0,11.0727415084839,2.0,0.0,0.00706765288487077,4.11792278289795,3.44227266311646,0.0,0.0,0.0
InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,0.0237545687705278,0.0,0.0,14.3924131393433,12.1555290222168,0.5,1.53261888027191,0.0,0.0,1.25089049339294,,0.0,,5.94784021377563,876.059997558594,0.144024193286896,0.344862997531891,2.27472257614136,3.15866279602051,-0.186039105057716,3.46967554092407,29.5519638061523,7.51300716400146,2.2895667552948,0.0073405560106039,29.3695545196533,41.6260566711426,0.98254805803299,0.00651648081839085,4.26035499572754
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,0.0,0.0,7.73231601715088,4.67120838165283,0.0,0.0,0.0,0.0,0.20412415266037,0.0,0.0,0.864949405193329,1.03527474403381,200.0,0.0185185186564922,0.0,0.179152488708496,0.174792468547821,0.0,0.335167527198792,8.0,3.11111116409302,0.0823979601264,0.0,8.0,9.0,0.096225045621395,0.0,1.79999995231628
InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,-0.224290192127228,0.0,0.200000002980232,7.29205322265625,13.5734367370605,0.0,4.25141477584839,0.63245552778244,0.0,1.10490465164185,46.6100006103516,2.0,0.876177489757538,3.47140550613403,1429.05004882812,0.0447789765894413,0.542907118797302,1.15230226516724,1.76410114765167,-0.286323249340057,1.60089433193207,31.3961486816406,9.90397834777832,0.910751640796661,-0.0641415268182755,24.7786617279053,32.2727813720703,0.462558060884476,0.222382694482803,5.28979587554932
InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,0.23638890683651,0.0,0.0,3.76916909217834,11.2510347366333,1.5,3.74492192268372,0.5,1.0,1.03025674819946,,0.0,0.845387399196625,3.67008090019226,990.059997558594,0.114694587886333,0.420452952384949,0.842056930065155,1.13996815681458,-0.405461221933365,1.7319929599762,26.7566547393799,6.96320009231567,1.05641639232635,0.360099762678146,24.3329582214355,33.6354637145996,0.453836262226105,-0.304866284132004,3.99583768844604
InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,-0.0737990215420723,0.0,0.0,1.65096366405487,9.74972629547119,0.0,2.40685200691223,0.333333343267441,1.0,1.14693319797516,45.060001373291,0.0,0.837151050567627,2.42682385444641,415.059997558594,0.0653127580881119,0.352709263563156,1.11230373382568,0.889656066894531,-0.191585466265678,0.699345469474792,32.6944198608398,5.91499996185303,0.341015696525574,-0.0297609008848667,20.7858657836914,30.4366092681885,0.53787088394165,0.108924016356468,3.81096410751343
InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,-8.63958412082866e-05,0.0,0.0,1.65096366405487,7.87793493270874,0.0,3.14734530448914,0.0,1.0,0.993793487548828,20.2299995422363,0.0,0.769012808799744,2.98719000816345,851.010009765625,0.137754127383232,0.0752622708678246,1.52066850662231,1.88056206703186,-0.0240425206720829,1.3444105386734,11.7744693756104,3.59999990463257,0.915320217609406,-0.0120851658284664,11.3320922851562,15.6641836166382,0.863500475883484,-0.00141777843236923,2.21453285217285
InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,0.0662044435739517,1.0,0.0,0.57235711812973,13.6315879821777,0.0,3.30192732810974,0.0,0.0,1.80055010318756,82.4800033569336,0.0,0.892308473587036,4.97243309020996,535.090026855469,0.0614824593067169,0.571382164955139,2.22813415527344,3.04332137107849,-0.443670034408569,1.83714950084686,55.5998229980469,6.96320009231567,1.00972270965576,0.329808801412582,38.3745613098145,53.8121948242188,1.41261446475983,-0.25175353884697,4.56599283218384
InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,-0.175160065293312,0.0,0.0,7.73910045623779,12.6327209472656,0.0,4.75006055831909,0.16666667163372,1.0,2.67215824127197,41.8199996948242,0.0,0.799115002155304,2.89777374267578,1094.06005859375,0.0515406094491482,0.534758746623993,0.927522778511047,1.21761894226074,-0.315618097782135,1.20643925666809,29.4150581359863,8.39273357391357,0.56406170129776,0.0860730707645416,27.0740013122559,42.9639701843262,0.706757128238678,0.00443347822874784,5.78566741943359
InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,0.270592927932739,0.0,0.25,4.9417290687561,11.2339496612549,0.5,6.37222766876221,0.0,1.0,1.59969234466553,61.689998626709,1.0,0.745951771736145,2.74128437042236,541.070007324219,0.075598880648613,0.466754287481308,0.82417219877243,0.906366407871246,-0.269379913806915,1.02911341190338,33.9857559204102,8.0222225189209,0.438368439674377,0.21894645690918,26.4442329406738,39.0816497802734,0.539568066596985,-0.349236398935318,5.0
InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,0.259397923946381,0.0,0.0,0.0,11.5337657928467,4.0612621307373,1.5,0.0,0.0,2.17303252220154,,0.0,0.772924661636353,2.72152900695801,1281.06005859375,0.0452491343021393,0.328258574008942,1.01815342903137,1.47036910057068,-0.335463553667068,1.23251724243164,23.9276924133301,6.07438039779663,0.858242869377136,0.381152480840683,21.0014228820801,29.411584854126,1.55484712123871,-0.371913105249405,5.26446294784546
InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,-0.333760142326355,0.0,0.200000002980232,2.31898379325867,12.5967149734497,0.0,6.67872285842896,1.09204828739166,0.0,1.35748136043549,55.8400001525879,2.0,0.79919421672821,3.14649605751038,1301.05004882812,0.0588708110153675,0.675135433673859,1.35819792747498,2.019127368927,-0.401711314916611,1.27129185199738,23.4578647613525,8.44444465637207,0.611510455608368,-0.046521820127964,22.4911079406738,30.4872283935547,0.65088826417923,0.33311465382576,4.4963264465332
InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,0.0879173949360847,0.0,0.0,4.32963848114014,9.58385372161865,0.16666667163372,1.19055080413818,0.5,1.0,1.10517168045044,57.4199981689453,0.0,0.973190546035767,1.65579080581665,721.049987792969,0.0237628296017647,0.436180055141449,0.40736648440361,0.394677221775055,-0.383918553590775,0.639119148254395,18.6289024353027,7.34999990463257,0.280723690986633,0.294630765914917,18.1595726013184,23.237943649292,0.44160071015358,-0.179339334368706,5.77777767181396
InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,-0.0654670000076294,1.0,0.0,1.65096366405487,12.2618455886841,0.0,1.65096366405487,1.0,0.0,2.83950853347778,57.3699989318848,1.0,0.791192770004272,3.19294619560242,1063.06005859375,0.0491262935101986,0.471000880002975,2.02742528915405,2.00426173210144,-0.453077703714371,1.22604632377625,34.0465621948242,5.96982145309448,0.592036783695221,0.407260537147522,30.0952663421631,40.2879829406738,1.76937770843506,-0.195565566420555,4.26666688919067
InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,0.0489035360515118,0.0,0.0,25.4285526275635,14.2600069046021,0.5,0.685006737709045,0.0,0.0,1.45105040073395,,0.0,0.874534785747528,4.73718118667603,1657.05004882812,0.0869406387209892,0.294212251901627,1.75826609134674,2.29368257522583,-0.133300393819809,2.22136640548706,33.1527061462402,9.08734703063965,1.28171324729919,-0.0021117920987308,29.308837890625,40.4543762207031,0.928746819496155,-0.0507647804915905,5.01925945281982
InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,-0.0255056992173195,0.0,0.5,4.55375957489014,12.9284105300903,0.0,5.04042720794678,0.81649661064148,1.0,2.8900158405304,,1.0,0.891068935394287,3.10441184043884,744.090026855469,0.0607335232198238,0.851589143276215,1.11066746711731,1.081822514534,-0.439231991767883,1.19936168193817,39.6767501831055,8.58950614929199,0.543087422847748,-0.0518971160054207,31.0220146179199,50.8040962219238,0.733419120311737,0.075936384499073,6.04640102386475
InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,0.0105084888637066,,0.0,2.14426136016846,8.60137176513672,0.0,2.40685200691223,0.0,,0.964203774929047,32.5900001525879,,0.809719264507294,2.21659779548645,328.040008544922,0.0653127580881119,0.186987280845642,0.960093557834625,0.797893106937408,-0.0831747055053711,0.706988573074341,29.559965133667,5.02422142028809,0.341370403766632,-0.00109663745388389,17.5679378509521,26.1910629272461,0.472573101520538,-0.022501839324832,3.32409977912903
InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,0.20310840010643,0.0,0.0,8.61584568023682,15.9872226715088,0.16666667163372,5.81609010696411,0.825481832027435,0.0,2.58726644515991,69.4800033569336,1.0,0.892799735069275,3.86300849914551,1589.08996582031,0.0613085217773914,0.818706035614014,1.31620895862579,1.49905526638031,-0.407630890607834,1.55989801883698,37.3239860534668,12.1427717208862,0.764832019805908,-0.061580378562212,34.8451194763184,50.6835289001465,0.684409618377686,0.0359046123921871,7.57119989395142
InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,0.0895030573010445,0.0,0.0,2.02732348442078,9.95490550994873,1.5,3.53277564048767,0.0,1.0,0.811611413955688,,0.0,0.733306705951691,2.90400981903076,1234.0400390625,0.0625831782817841,0.266136974096298,0.963741898536682,1.29813599586487,-0.200005933642387,1.24642074108124,16.8544330596924,6.55401659011841,0.787663698196411,0.186295419931412,16.3292026519775,21.6302623748779,0.433186739683151,-0.198853492736816,3.81096410751343
InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,0.186016753315926,2.0,0.0,1.89464569091797,16.7507877349854,0.0,0.0,0.0,0.0,1.85355341434479,171.320007324219,0.0,0.882901430130005,13.5658483505249,1258.09997558594,0.0,0.595385253429413,6.58407163619995,11.3550128936768,-0.470932185649872,11.2262506484985,57.9097175598145,9.83364868164062,12.0262660980225,0.397346585988998,55.9487342834473,74.1847991943359,4.38178062438965,-0.366467952728271,8.0
InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,-0.0335948430001736,0.0,0.0,0.0,12.8436946868896,0.0,3.20884418487549,0.0,0.0,1.58251559734344,45.6100006103516,1.0,0.735301077365875,3.87249732017517,721.059997558594,0.0,0.303102254867554,2.4761700630188,3.21433639526367,-0.192894443869591,1.10713028907776,46.4004707336426,7.34999990463257,0.616293370723724,0.101045526564121,25.0254306793213,43.0775604248047,1.22461128234863,-0.0436875633895397,5.77777767181396
InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,0.0303353201597929,0.0,0.0,6.70422315597534,11.675443649292,3.30192732810974,5.29643678665161,0.0,0.0,1.07690334320068,,0.0,0.802318096160889,3.36758232116699,520.059997558594,0.100771859288216,0.205220639705658,1.19823515415192,1.44020092487335,-0.0579583048820496,1.30794787406921,36.8654594421387,6.84000015258789,0.587034225463867,-0.0761639997363091,27.2881927490234,39.8564071655273,0.571664392948151,-0.050009161233902,3.44250011444092
InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,-0.0466497465968132,0.0,3.1143274307251,0.5,13.5449914932251,0.0,6.35979080200195,0.0,0.0,3.33808398246765,140.059997558594,6.0,0.804620862007141,3.63772749900818,1175.10998535156,0.0460156425833702,0.37146258354187,2.14605331420898,2.999183177948,-0.0953986644744873,1.62452936172485,35.2145195007324,7.92000007629395,0.939735293388367,-0.0313447676599026,34.9408378601074,45.5904998779297,1.35506510734558,0.0448005571961403,4.9886622428894
InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,-0.0457441247999668,,0.0,13.4274263381958,16.1278419494629,0.0,5.31624794006348,0.534522473812103,0.0,2.38108277320862,35.5299987792969,1.0,0.675468266010284,4.81392240524292,1654.05004882812,0.644676744937897,0.444388508796692,2.27008318901062,2.46572494506836,-0.260513782501221,2.2006471157074,43.7489128112793,9.0,1.0022120475769,0.089429996907711,33.5639343261719,51.7153396606445,1.76344215869904,-0.0248885825276375,5.51770114898682
InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,-0.00495807779952884,0.0,0.0,9.97135829925537,13.8732557296753,0.5,0.333333343267441,0.0,1.0,2.67547678947449,,0.0,0.96688199043274,4.57131814956665,1884.05004882812,0.0709031298756599,0.268169939517975,3.23851037025452,3.0693359375,-0.138427585363388,1.82313895225525,30.5671863555908,7.05078125,1.1090407371521,-0.0216099880635738,25.4747428894043,38.2844696044922,2.06355404853821,0.0330466330051422,4.73338222503662
InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,-0.0099572381004691,0.0,0.0,7.40685415267944,11.7990818023682,0.5,1.65096366405487,0.0,0.0,1.45614206790924,,0.0,0.637939214706421,3.77241659164429,954.070007324219,0.136699184775352,0.556942045688629,1.46335124969482,2.32610321044922,-0.32766792178154,1.63957619667053,37.0544090270996,5.78000020980835,1.09604012966156,-0.036921925842762,27.4227561950684,41.9586868286133,0.781547605991364,0.112313844263554,2.88000011444092
InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,-0.00694260140880942,1.0,0.5,1.65096366405487,11.2868919372559,0.0,1.65096366405487,0.825481832027435,0.0,1.83601915836334,103.730003356934,2.0,0.829289317131042,4.47626686096191,569.080017089844,0.0446354746818542,0.470208436250687,2.21410799026489,2.25105738639832,-0.380379468202591,1.16360104084015,33.0105018615723,6.25,0.720294833183289,0.348315328359604,32.4600944519043,41.1643333435059,1.22706735134125,-0.233015611767769,4.0
InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,-0.0123607590794563,0.0,0.0,7.47801208496094,10.1073045730591,0.0,0.5,0.0,0.0,0.538451671600342,45.6100006103516,1.0,0.763494312763214,3.62861251831055,1043.03002929688,0.0456435456871986,0.206883445382118,0.930532336235046,1.62101149559021,-0.173496082425117,1.89902973175049,21.2622108459473,6.47750854492188,0.932142496109009,0.13592617213726,18.1702175140381,24.3916702270508,0.332189947366714,-0.0589711889624596,3.59183669090271
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,4.80909824371338,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.487032920122147,0.0,4.03000020980835,0.0,0.129209727048874,0.0,0.0,-0.09635528922081,0.0,62.6835975646973,1.33333337306976,0.0,0.031750425696373,12.5561504364014,47.9866561889648,1.4578629732132,0.0,
InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,-0.0812270641326904,0.0,0.0,2.38110160827637,8.2148380279541,0.0,0.5,0.0,0.0,1.7990380525589,,0.0,0.609693706035614,1.79692077636719,86.0500030517578,0.035155788064003,0.240633562207222,1.43480038642883,1.4123170375824,-0.139710411429405,0.757674813270569,42.2110023498535,3.1640625,0.24280709028244,-0.0379353202879429,19.1393203735352,49.8860397338867,1.90415191650391,0.115531235933304,2.5
InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,0.17953260242939,0.0,0.16666667163372,0.0,15.0960817337036,0.125,1.17598414421082,1.15470051765442,0.0,1.52015936374664,159.699996948242,2.0,0.790872693061829,3.97332954406738,1024.10998535156,0.0,0.605052053928375,1.66264796257019,1.13448333740234,-0.452640533447266,0.721085786819458,43.9210891723633,11.5520000457764,0.427973181009293,0.20611684024334,34.3384819030762,44.6973533630371,1.16998076438904,-0.0712106227874756,9.58579921722412
InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,0.117230847477913,0.0,0.25,3.96540641784668,6.07311105728149,0.0,2.38110160827637,0.70710676908493,1.0,0.607487261295319,46.5299987792969,1.0,0.824077904224396,1.30935895442963,251.029998779297,0.0263114888221025,0.340864390134811,0.367900490760803,0.404318660497665,-0.202411592006683,0.424472123384476,13.3234071731567,4.13265323638916,0.131597489118576,0.106573946774006,12.3283681869507,16.1028366088867,0.17838516831398,-0.161003842949867,2.21453285217285
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,0.0,0.0,3.97903060913086,0.0,0.0,0.0,0.0,0.577350258827209,0.0,0.0,0.623540103435516,0.0,4.03000020980835,0.0,0.146240457892418,0.0,0.0,-0.109680347144604,0.0,27.1382598876953,1.33333337306976,0.0,0.0365601144731045,8.85521221160889,26.1382598876953,0.841697573661804,0.0,
InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,0.144401669502258,0.0,0.5,3.12415194511414,11.0421352386475,1.5,2.60639142990112,0.0,0.0,2.26496386528015,106.349998474121,2.0,0.612441122531891,3.15368890762329,814.070007324219,0.0762082859873772,0.347420930862427,1.23224484920502,1.48014712333679,-0.224305689334869,1.27753162384033,28.1166439056396,6.18549346923828,0.815415441989899,0.152023047208786,29.893159866333,38.7982025146484,0.870458662509918,-0.183246836066246,4.23140478134155
InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,-0.124661579728127,0.0,0.16666667163372,0.0,15.4648294448853,0.0,15.1628198623657,0.0,0.0,3.19125032424927,,2.0,0.843711912631989,4.34520292282104,1081.09997558594,0.03891396895051,0.857136726379395,1.84358870983124,2.78801798820496,-0.430049121379852,2.4225537776947,46.6746520996094,9.27392292022705,1.64914071559906,-0.0663617625832558,35.5846214294434,55.6983947753906,1.16746771335602,0.26993465423584,5.48960304260254
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,-3.46944695195361e-18,0.0,0.0,0.0,10.2674617767334,0.0,9.1254653930664,0.0,0.0,1.15470051765442,0.0,0.0,0.532800793647766,5.8567099571228,192.059997558594,0.251976311206818,0.298728197813034,4.48108768463135,6.42127370834351,3.46944695195361e-18,1.95223665237427,58.2765197753906,3.3950617313385,0.998824298381805,-0.149364098906517,23.7104244232178,41.4208488464355,1.30930733680725,-0.0746820494532585,1.5625
InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,0.110896676778793,0.0,0.25,8.24514579772949,14.6855134963989,0.0,6.71446418762207,0.0,1.0,1.5705144405365,,1.0,0.697896659374237,6.12692928314209,1610.06005859375,0.375352025032043,0.37355563044548,2.31317949295044,3.3968391418457,-0.308638036251068,3.05255317687988,39.1094207763672,7.92000007629395,1.60999727249146,0.294597148895264,31.7864189147949,49.5980377197266,0.988576531410217,-0.258606433868408,4.15879011154175
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InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,-0.149652361869812,0.0,0.0,12.9015808105469,18.6054344177246,0.0,7.59643507003784,0.534522473812103,0.0,2.51029205322266,59.3199996948242,1.0,0.9461207985878,5.32317113876343,1645.06005859375,0.958907663822174,0.536445260047913,2.83225297927856,3.18116474151611,-0.258158951997757,2.79886937141418,117.199577331543,9.87128162384033,1.34226477146149,-0.00556599581614137,43.1319961547852,98.1608352661133,2.54304909706116,0.081038810312748,5.79561042785645
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InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,-0.339133769273758,0.0,0.200000002980232,2.9685697555542,10.6768608093262,0.0,4.42733764648438,0.63245552778244,0.0,1.17394018173218,,2.0,0.404796004295349,3.47922301292419,512.059997558594,0.294904977083206,0.512093722820282,1.37785613536835,2.3014349937439,-0.327829599380493,1.77165150642395,33.5239028930664,5.76000022888184,1.07084047794342,0.0792026743292809,25.1182308197021,39.7356758117676,0.646127700805664,0.179964393377304,2.87970614433289
InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,-0.180739358067513,0.0,0.200000002980232,4.15956974029541,11.8807916641235,0.0,4.25141477584839,1.09204828739166,0.0,1.30111408233643,,2.0,0.668045341968536,3.13614439964294,1141.06005859375,0.0876165553927422,0.697533071041107,1.17084240913391,1.79791593551636,-0.454382598400116,1.29280471801758,23.8178520202637,7.31985712051392,0.69880086183548,-0.00527224410325289,24.0172805786133,33.7606239318848,0.567105054855347,0.303887844085693,3.62130188941956
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InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,-0.0585300773382187,0.0,0.0,4.35397911071777,12.814884185791,0.5,2.10257887840271,0.333333343267441,1.0,2.32824087142944,60.1699981689453,0.0,0.74714469909668,3.476322889328,1469.06005859375,0.0746473297476768,0.418490797281265,1.87243902683258,1.86849462985992,-0.232851639389992,1.34212267398834,30.3416557312012,6.84000015258789,0.743900299072266,-0.0349109284579754,25.1389274597168,37.5021171569824,1.84972977638245,0.091221734881401,4.4963264465332
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InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,-0.121181078255177,0.0,0.0,1.02598559856415,15.1015119552612,0.25,15.1628198623657,0.5,0.0,3.12221479415894,,1.0,0.743846356868744,4.59855556488037,1286.09997558594,0.107379287481308,0.971291303634644,1.70890617370605,2.67664432525635,-0.551568448543549,2.37747883796692,41.9068870544434,9.0,1.67750775814056,-0.0241425950080156,34.9095115661621,56.8059005737305,1.09606504440308,0.236136689782143,5.09342575073242
InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,-0.204676657915115,0.0,3.1143274307251,1.5,7.02318143844604,0.0,1.5,0.0,0.0,1.5,102.419998168945,6.0,0.491890698671341,1.51975381374359,114.089996337891,0.0322748608887196,0.178043529391289,0.535280406475067,0.532125055789948,0.0247188322246075,0.58013653755188,20.7267780303955,5.36507940292358,0.238571837544441,0.0253361593931913,18.8193511962891,26.3130702972412,0.335410207509995,-0.00217214855365455,3.5
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,-0.153742998838425,1.0,0.0,0.0,7.6492862701416,0.0,0.0,1.5,0.0,1.33502495288849,54.5699996948242,1.0,0.729863286018372,1.21125984191895,179.070007324219,0.0,0.62253075838089,0.504617691040039,0.386088639497757,-0.606948912143707,0.284269422292709,35.1737976074219,4.79289960861206,0.146458253264427,0.545852959156036,24.6407566070557,34.3316535949707,0.553819298744202,-0.253500878810883,4.44444465637207
InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,-0.0489122979342937,0.0,0.0,18.7284889221191,19.0046310424805,2.94168281555176,2.6993362903595,0.0,0.0,5.04432916641235,,0.0,0.815323829650879,5.05960083007812,2174.10009765625,0.12972991168499,0.735583603382111,1.99808990955353,1.90088188648224,-0.513915777206421,2.0638587474823,45.4522171020508,12.69753074646,1.10510015487671,0.177283003926277,41.8478088378906,68.5800476074219,1.96494150161743,0.0135939018800855,10.0017232894897
InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,0.0,0.0,0.0,0.0,5.36656332015991,0.0,0.0,0.0,0.0,0.444444447755814,,0.0,,38.8800010681152,24.0400009155273,0.0,0.0,0.0,0.0,0.0,0.0,26.601655960083,0.0833333358168602,0.0,0.0,39.9024810791016,0.0,12.960000038147,0.0,0.015625
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0198230687528849,0.0,0.0,2.38110160827637,4.12959432601929,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.922166585922241,0.534522473812103,44.0200004577637,0.0,0.0772592276334763,0.0,0.0,-0.0332078598439693,0.0,20.4255065917969,4.0,0.0,0.0113530382514,7.90347480773926,6.90347480773926,0.0,-0.0365978591144085,4.0
InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,0.215791299939156,0.0,0.607379555702209,13.1667699813843,39.455982208252,0.0,0.0,4.11645174026489,3.0,5.96148014068604,,1.0,,14.2921676635742,16417.150390625,0.504789769649506,2.11632251739502,6.3322696685791,9.326904296875,-1.07766318321228,7.5932936668396,75.2025527954102,21.9657135009766,4.62508964538574,-0.0454118326306343,78.3025741577148,121.437301635742,3.23596811294556,-0.134347945451736,11.4667711257935
InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,-0.214661285281181,0.0,3.1143274307251,0.5,7.94583129882812,0.0,3.53277564048767,0.0,0.0,1.63128232955933,102.419998168945,6.0,0.494092851877213,1.94183719158173,201.089996337891,0.0487841814756393,0.17491489648819,0.878476858139038,0.983613908290863,0.0169459618628025,0.676073610782623,21.7267780303955,5.55765581130981,0.311330437660217,0.0294029656797647,19.8193511962891,28.3130702972412,0.440438449382782,0.0129863806068897,3.25
InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,0.0492611974477768,0.0,0.25,4.64519691467285,15.078501701355,0.0,6.38240623474121,0.400000005960464,0.0,1.24198162555695,81.0299987792969,2.0,0.767316102981567,4.98520183563232,2139.05004882812,0.0843168050050735,0.404798656702042,1.66449368000031,2.72431468963623,-0.0324551537632942,2.33313965797424,30.8111476898193,10.7142858505249,1.68657195568085,-0.121960677206516,27.0554981231689,35.5004615783691,1.03424668312073,-0.177381709218025,6.57439422607422
InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,-0.031683687120676,0.0,0.0,7.21301317214966,15.439923286438,0.0,1.57367265224457,0.40824830532074,0.0,2.48138046264648,35.5299987792969,1.0,0.747480154037476,3.64492082595825,2563.03002929688,0.0,0.437928080558777,1.66695773601532,1.53779053688049,-0.264170497655869,1.06205248832703,24.3234062194824,11.5226335525513,0.934358060359955,0.0441020168364048,22.6604595184326,30.0991134643555,1.58550930023193,0.0228212457150221,13.1944446563721
InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,-0.00862500723451376,0.0,0.0,3.30192732810974,8.29875659942627,0.0,0.965489387512207,0.0,0.0,1.0618349313736,32.3400001525879,1.0,0.731638610363007,1.75364923477173,420.040008544922,0.0453859269618988,0.261200189590454,0.673308968544006,0.459647655487061,-0.227284252643585,0.660433828830719,22.2071990966797,5.02422142028809,0.272253513336182,0.191924899816513,16.1147556304932,22.7027645111084,0.541565895080566,-0.0961920469999313,3.70370364189148
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,0.0,0.0,2.97489356994629,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.617235898971558,0.0,10.0200004577637,0.0,0.104592353105545,0.0,0.0,-0.0697282329201698,0.0,18.4255065917969,2.0,0.0,0.0174320582300425,5.90347480773926,8.71275329589844,0.0,0.0,0.0
InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,-0.0866011530160904,1.0,0.0,0.908560276031494,13.0717735290527,0.0,5.08567523956299,1.5,0.0,1.93663287162781,54.5699996948242,1.0,0.777140259742737,3.59411907196045,442.089996337891,0.0812850072979927,0.666208922863007,1.72501111030579,1.88407516479492,-0.596909403800964,1.43395364284515,58.5993041992188,7.13580226898193,0.720889091491699,0.544003784656525,37.5442314147949,50.7096786499023,0.804750144481659,-0.2851822078228,4.23140478134155
InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,0.00106863863766193,0.0,0.0,2.38110160827637,5.67926454544067,0.0,2.38110160827637,0.0,1.0,0.663854598999023,20.2299995422363,0.0,0.675917029380798,1.43949389457703,289.010009765625,0.0588708110153675,0.0539319403469563,0.616456806659698,0.658118009567261,-0.0224312208592892,0.366929084062576,9.77446937561035,2.72222232818604,0.165854141116142,0.00621890975162387,9.33209228515625,12.6641836166382,0.344576835632324,-0.0118222991004586,1.4693877696991
InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,-0.052063200622797,0.0,0.0,0.333333343267441,14.7491464614868,0.0,6.86643552780151,0.577350258827209,0.0,3.06455016136169,,1.0,0.81967282295227,3.63718104362488,1387.06994628906,0.13613785803318,0.537991583347321,2.1981954574585,2.45004916191101,-0.350719213485718,1.6330189704895,40.4688911437988,6.85714292526245,0.932654917240143,0.10136341303587,29.422477722168,47.8993873596191,2.20462489128113,0.00276576145552099,4.30839014053345
InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,-0.412363022565842,0.0,0.0,0.721124768257141,14.1694602966309,0.0,8.22002506256104,0.0,0.0,4.2318811416626,,1.0,0.955593645572662,4.86111354827881,575.140014648438,0.226470544934273,0.949873328208923,2.51486754417419,3.62379121780396,-0.364611893892288,2.21415400505066,58.7799453735352,7.78799343109131,1.25060284137726,-0.0919504836201668,41.481071472168,77.2592468261719,1.31652355194092,0.177783161401749,4.54321002960205
InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,-0.213429600000381,0.0,0.25,3.48490142822266,15.8044118881226,0.5,8.71950435638428,0.428972601890564,2.0,4.52864742279053,83.6399993896484,0.0,0.458728224039078,3.57955932617188,772.150024414062,0.0780694037675858,1.34256958961487,1.27839088439941,1.45984244346619,-0.888852179050446,1.30607664585114,55.5469589233398,11.6201581954956,0.602151036262512,0.337180703878403,42.2633094787598,73.8060455322266,0.88196462392807,-0.0583386234939098,8.62809944152832
InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,-0.0056712687946856,0.0,0.0,25.3299427032471,15.9684085845947,0.264566838741302,0.0500000007450581,0.0,0.0,0.81649661064148,135.830001831055,0.0,0.81237256526947,4.19156122207642,3625.07006835938,0.0,0.274783402681351,0.102062076330185,0.0721687823534012,-0.218885973095894,1.77255725860596,27.5199165344238,20.3136005401611,1.13911056518555,0.112157717347145,25.6618518829346,27.8246688842773,0.144337564706802,-0.0243804603815079,24.0
InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,-0.00512320687994361,0.0,0.0,5.84190702438354,4.92996120452881,0.0,0.0,0.0,1.0,0.288675129413605,,0.0,0.418953388929367,1.35281479358673,305.019989013672,0.0,0.149716675281525,0.100000001490116,0.106066018342972,-0.0923533365130424,0.538210809230804,9.13445663452148,3.11111116409302,0.341227769851685,0.0312913693487644,8.66446208953857,10.2179288864136,0.0707106813788414,-0.00867316219955683,2.22222232818604
InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,0.127777829766273,1.0,0.0,0.0,12.2173748016357,0.0,3.30192732810974,0.0,0.0,1.80055010318756,,0.0,0.737086653709412,4.85276556015015,289.089996337891,0.0614824593067169,0.587785661220551,2.60245728492737,2.49464178085327,-0.471382975578308,1.51746463775635,53.5998229980469,5.55765581130981,0.818833470344543,0.367950886487961,36.3745613098145,51.1480140686035,1.41261446475983,-0.305433213710785,3.49519896507263
InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,0.101094111800194,0.0,0.595275402069092,0.333333343267441,13.8193988800049,0.200000002980232,7.00029993057251,0.0,0.0,3.34349370002747,,3.0,0.769944190979004,3.87579941749573,790.119995117188,0.159043774008751,0.699753224849701,1.84699952602386,2.5528392791748,-0.46362242102623,1.79836523532867,51.3207092285156,7.08692455291748,1.00670182704926,0.349033504724503,39.8184700012207,55.7024345397949,1.37206614017487,-0.345245897769928,4.34567880630493
InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,-0.192828223109245,0.0,1.62865054607391,1.0,7.78142642974854,0.0,1.0,0.0,0.0,2.43428707122803,,4.0,0.489183604717255,4.37070941925049,352.059997558594,0.341446727514267,0.324301987886429,2.93629193305969,3.81399273872375,-0.0540415570139885,2.05656957626343,27.3533821105957,2.75,0.98984706401825,0.0306772291660309,28.9047393798828,34.2243843078613,1.28307926654816,-0.144587486982346,1.70132327079773
InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,0.0127077400684357,0.0,0.0,3.53277564048767,8.82332038879395,0.0,1.98270320892334,0.5,1.0,1.18972265720367,41.8199996948242,0.0,0.916679680347443,1.60915231704712,494.040008544922,0.043919637799263,0.300720065832138,0.483002573251724,0.584433495998383,-0.249794781208038,0.538180232048035,23.6216793060303,5.77777767181396,0.276656687259674,0.169149279594421,17.2803840637207,24.7814311981201,0.540044903755188,-0.0679980739951134,4.88888883590698
InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,0.014423456043005,0.0,0.0,6.21063280105591,11.1448211669922,0.0,0.793700516223907,0.0,0.0,0.89516818523407,45.6100006103516,1.0,0.512072622776031,3.53200483322144,784.039978027344,0.0511388927698135,0.237367153167725,1.14199006557465,1.40148568153381,-0.187085449695587,1.39078009128571,30.9749641418457,7.34999990463257,0.839963138103485,0.143806740641594,22.121955871582,31.1289596557617,0.530440151691437,-0.082731194794178,4.81663513183594
InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,-0.578171849250793,0.0,0.512992799282074,5.29627513885498,11.3802108764648,0.0,4.32963848114014,2.3292121887207,0.0,1.03224515914917,78.9000015258789,3.0,0.85690426826477,2.26876330375671,916.059997558594,0.0277777779847383,0.850766003131866,0.571114242076874,0.732654929161072,-0.526425659656525,0.817119419574738,24.6468143463135,9.84959983825684,0.387391597032547,0.116195566952229,22.9888286590576,30.31223487854,0.286596477031708,0.202155575156212,6.11999988555908
InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,0.226417884230614,0.0,3.1143274307251,1.5,7.25409173965454,0.0,0.0,0.0,0.0,1.5,,6.0,0.468774735927582,1.6722936630249,231.119995117188,0.0424264073371887,0.263083457946777,0.654698491096497,0.652071237564087,-0.214691951870918,0.667389750480652,21.8067417144775,5.36507940292358,0.266233772039413,0.38452285528183,20.3978710174561,28.7212791442871,0.400000005960464,-0.391737699508667,3.5
InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,-0.0218615140765905,0.0,0.0,4.68483638763428,8.60305976867676,1.14471423625946,3.30192732810974,0.0,0.0,0.666666686534882,,0.0,0.688822329044342,3.66204619407654,659.039978027344,0.215128555893898,0.195644080638885,0.851616382598877,1.36096084117889,-0.12717941403389,1.62337851524353,21.2077178955078,3.86776852607727,1.03595471382141,-0.0122238481417298,20.3366813659668,27.4727191925049,0.34552201628685,0.0627132728695869,1.75999999046326
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,-0.0335905402898788,0.0,0.16666667163372,0.0,9.33009624481201,0.333333343267441,1.31037068367004,0.70710676908493,1.0,0.981125235557556,99.7900009155273,1.0,0.722450256347656,1.8198299407959,494.070007324219,0.0,0.500825941562653,0.739745199680328,0.80246776342392,-0.35731640458107,0.480935782194138,23.5311241149902,7.3125,0.123080663383007,0.0755857601761818,18.8864231109619,23.3808555603027,0.447005808353424,0.117517948150635,5.48096895217896
InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,0.212169349193573,0.0,0.090909093618393,3.96540641784668,13.4924612045288,1.67667174339294,4.32350397109985,0.852802872657776,2.0,1.48803389072418,185.960006713867,0.0,0.573003888130188,2.47907018661499,834.099975585938,0.0248451996594667,0.74254035949707,0.662158608436584,0.850423991680145,-0.68756365776062,0.95037716627121,38.7933349609375,10.7142858505249,0.393195003271103,0.554872155189514,28.6616039276123,41.601375579834,0.479077249765396,-0.386142015457153,7.90842866897583
InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,0.0,0.0,0.0,0.0,1.11535501480103,0.0,0.0,0.0,0.0,0.0,17.0699996948242,1.0,0.6674565076828,0.0,7.01000022888184,0.0,0.156959161162376,0.0,0.0,-0.0784795805811882,0.0,2.77446913719177,0.0,0.0,0.0,1.33209192752838,0.0,0.0,0.0,0.0
InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,0.121190220117569,1.0,0.0,0.75,13.4536924362183,0.0,0.0,0.0,0.0,2.48743677139282,110.959999084473,0.0,0.710717618465424,8.61229228973389,1015.05999755859,0.0,0.323013633489609,4.59107398986816,7.70150947570801,-0.255111306905746,5.30291700363159,40.5826110839844,6.55401659011841,5.70128536224365,0.203384175896645,36.3139381408691,52.6656303405762,4.52800750732422,-0.193389430642128,7.875
InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,0.0452958308160305,0.0,2.07621812820435,13.2283449172974,15.1030654907227,0.0,4.64039134979248,1.43587291240692,0.0,1.56771421432495,94.5800018310547,5.0,0.672070503234863,3.82730865478516,1850.07995605469,0.0418704636394978,0.386456578969955,0.750617384910583,0.984640419483185,-0.135092437267303,1.68630254268646,31.3667907714844,13.2231407165527,1.02587997913361,-0.0165358185768127,29.5425109863281,38.6448822021484,0.420629739761353,-0.00755815440788865,8.71005916595459
InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,-0.260594606399536,0.0,6.59288120269775,1.0,19.0305862426758,0.0,33.2407188415527,0.0,6.0,4.28878307342529,201.850006103516,3.0,0.798093438148499,7.38569402694702,2359.1201171875,0.275249153375626,0.962012469768524,4.47846221923828,7.35136604309082,-0.161313682794571,4.43105220794678,49.4029502868652,8.79084300994873,2.89141702651978,-0.00809720903635025,42.6053047180176,73.2652435302734,2.07464027404785,-0.364670753479004,3.51734066009521