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

SMILES,VP-0,MDEO-12,VC-3,SC-3,SCH-5,VC-5,VPC-4,VP-3,ATSc1,khs.sCl,SCH-7,MDEN-22,VP-4,khs.dO,ATSc2,ATSm1,VCH-5,MDEC-22,MDEC-33,VP-5,geomShape,ATSc3,ATSm2,MDEC-23,fragC,VP-6,ATSm3,ATSc4,TopoPSA,MDEC-13,VCH-7,ATSm4,ATSc5,khs.dsssP,ATSm5,Kier2,khs.sOH,MDEO-22,Kier3,MDEO-11
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InChI%3D1S%2FC22H28N2O3%2Fc1-14-11-15%282%2913-17%2812-14%2921%2826%2924%2822%284%2C5%296%2923-20%2825%2918-9-8-10-19%2827-7%2916%2818%293%2Fh8-13H%2C1-7H3%2C%28H%2C23%2C25%29,17.1222381591797,0.31622776389122,1.98922491073608,3.15124535560608,0.0,0.255401641130447,2.16961765289307,4.23605346679688,0.423524558544159,0.0,0.330804079771042,0.0,2.94691467285156,1.0,-0.223879605531693,30.0433826446533,0.0,3.43386721611023,7.90559387207031,1.63872146606445,0.759441494941711,-0.0263460818678141,30.1869125366211,12.9147500991821,2434.05004882812,0.856932818889618,44.7647819519043,0.110904671251774,62.1300010681152,11.8224210739136,0.106045968830585,49.259334564209,-0.155965179204941,0.0,49.8128623962402,9.66686534881592,1.0,0.0,5.9903998374939,0.200000002980232
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InChI%3D1S%2FC18H19NO4%2Fc1-13-8-4-7-11-16%2813%2923-12-14-9-5-6-10-15%2814%2917%2819-22-3%2918%2820%2921-2%2Fh4-11H%2C12H2%2C1-3H3,13.4061155319214,0.825481832027435,0.475062340497971,1.07690334320068,0.0,0.0889378562569618,1.01732325553894,3.31057119369507,0.578891754150391,0.0,0.249296993017197,0.0,2.13542151451111,1.0,-0.294385731220245,26.4578647613525,0.0,10.1172294616699,5.47991371154785,1.35917091369629,0.869755446910858,-0.0486200042068958,26.7122039794922,15.3845834732056,1343.05004882812,0.665517926216125,34.2655754089355,0.0168191213160753,57.1199989318848,4.02949333190918,0.072648748755455,38.7602233886719,0.157876223325729,0.0,37.5345993041992,10.0957336425781,0.0,0.57235711812973,5.5,0.0
InChI%3D1S%2FC10H17N2O4PS%2Fc1-5-8-11-9%2815-6-2%297-10%2812-8%2916-17%2818%2C13-3%2914-4%2Fh7H%2C5-6H2%2C1-4H3,12.5853700637817,0.0,1.08899080753326,1.5391491651535,0.0,0.0,1.9523332118988,4.40957260131836,0.703675091266632,0.0,0.144337564706802,0.5,1.98976969718933,0.0,-0.591143727302551,33.596019744873,0.0,0.766309440135956,1.5,1.13548028469086,0.801019847393036,0.528901278972626,33.5159034729004,4.24583578109741,919.080017089844,0.719065248966217,41.8570594787598,-0.573728740215302,,2.74012207984924,0.0219913199543953,37.747444152832,0.481390625238419,1.0,34.4238166809082,7.55555534362793,0.0,1.85314404964447,4.89795923233032,0.0
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InChI%3D1S%2FC10H14N2O5%2Fc13-4-3-11-9-2-1-8%2812%2815%2916%297-10%289%2917-6-5-14%2Fh1-2%2C7%2C11%2C13-14H%2C3-6H2,9.12686347961426,0.868474066257477,0.242897748947144,0.833333313465118,0.0,0.0294329449534416,0.482632219791412,1.95212042331696,0.452524721622467,0.0,0.135508760809898,0.0,1.23621702194214,2.0,-0.139201119542122,21.592321395874,0.0,6.00548505783081,1.65096366405487,0.820564091205597,0.751343667507172,-0.201133251190186,19.9338550567627,8.56995296478271,689.070007324219,0.435204148292542,24.9300384521484,0.185668662190437,95.8600006103516,0.0,0.0326073467731476,26.5386943817139,-0.107257477939129,0.0,23.7087574005127,8.16326522827148,2.0,0.0,5.01760005950928,0.890898704528809
InChI%3D1S%2FC7H5NS2%2Fc9-7-8-5-3-1-2-4-6%285%2910-7%2Fh1-4H%2C%28H%2C8%2C9%29,6.95313692092896,0.0,0.723287105560303,0.622008442878723,0.096225045621395,0.0510310381650925,1.08230459690094,2.80100440979004,0.0788777470588684,0.0,0.398271471261978,0.0,2.28867197036743,0.0,-0.0670983344316483,22.6154937744141,0.0883883461356163,3.96540641784668,1.88988161087036,1.49891066551208,0.843248665332794,0.0322421565651894,16.3417263031006,5.24148273468018,234.029998779297,0.654291927814484,29.0266227722168,-0.00359984207898378,79.9300003051758,0.0,0.27322855591774,18.011510848999,-0.000906560278963298,0.0,11.1755409240723,2.55999994277954,0.0,0.0,1.24099719524384,0.0
InChI%3D1S%2FC9H6Cl6O3S%2Fc10-5-6%2811%298%2813%294-2-18-19%2816%2917-1-3%284%297%285%2C12%299%288%2C14%2915%2Fh3-4H%2C1-2H2,13.964129447937,1.0,2.58697009086609,2.68506097793579,0.0833333358168602,2.7034707069397,9.08245372772217,8.65906715393066,0.576154470443726,6.0,2.0660080909729,0.0,6.34332323074341,1.0,-0.269755870103836,73.7276840209961,0.0729166641831398,0.333333343267441,3.30192732810974,4.55907297134399,0.601404964923859,0.220078513026237,41.0438079833984,3.61440801620483,387.100006103516,3.02201986312866,78.3642349243164,-0.249364987015724,52.5999984741211,0.0,2.00970911979675,150.923797607422,-0.13114607334137,0.0,116.366928100586,3.79985380172729,0.0,0.5,1.27999997138977,0.0
InChI%3D1S%2FC17H18N4O6S%2Fc1-10-7-11%282%2919-16%2818-10%2920-17%2823%2921-28%2824%2C25%2914-6-4-3-5-13%2814%2915%2822%2927-12-8-26-9-12%2Fh3-7%2C12H%2C8-9H2%2C1-2H3%2C%28H2%2C18%2C19%2C20%2C21%2C23%29,15.5755205154419,1.40261256694794,1.03127980232239,2.81438660621643,0.144337564706802,0.120112083852291,1.5876008272171,4.45881652832031,0.937405407428741,0.0,0.405420333147049,2.38110160827637,2.91389632225037,3.0,-0.605405449867249,40.2145195007324,0.0481125228106976,4.62235593795776,6.65250492095947,1.62744808197021,0.777336597442627,0.329416751861572,42.0518951416016,12.0524072647095,1548.10998535156,0.92382663488388,54.3676795959473,-0.195908635854721,144.960006713867,3.20187377929688,0.09514681994915,56.9344596862793,-0.171052351593971,0.0,64.0801010131836,9.87128162384033,1.0,0.333333343267441,6.25,1.42381393909454
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InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,8.55198383331299,0.5,1.64897918701172,1.49578189849854,0.0,0.0,1.82388865947723,2.37295699119568,0.290997445583344,0.0,0.0,0.333333343267441,0.442390441894531,0.0,-0.213393092155457,20.3966674804688,0.0,0.0,0.0,0.196669667959213,0.87090128660202,0.0626395270228386,16.0557765960693,0.333333343267441,493.049987792969,0.120067939162254,21.5552196502686,0.0446662381291389,79.4800033569336,0.961124539375305,0.0,16.3555641174316,-0.0251282285898924,0.0,12.0512313842773,5.61224508285522,1.0,0.0,6.25,0.0
InChI%3D1S%2FC10H16N4O2S%2Fc1-10%282%2C3%297-11-12-8%2817-7%2914-6%2815%295-13%284%299%2814%2916%2Fh6%2C15H%2C5H2%2C1-4H3,3.94355487823486,0.0,0.115470051765442,0.577350258827209,0.0,0.0,0.118306443095207,0.6363884806633,0.409628808498383,0.0,0.16666667163372,1.0,0.31819424033165,1.0,-0.317817628383636,26.1166439056396,0.0,0.0,2.38110160827637,0.185819894075394,0.968308925628662,0.284503877162933,23.6932239532471,1.70914804935455,953.070007324219,0.0298142395913601,39.5535697937012,-0.255518347024918,,4.05589056015015,0.01490711979568,37.7505989074707,0.0617328770458698,0.0,34.6328277587891,4.59183692932129,1.0,0.0,2.55999994277954,0.25
InChI%3D1S%2FBrHO3%2Fc2-1%283%294%2Fh%28H%2C2%2C3%2C4%29%2Fp-1,2.78045749664307,0.0,0.0,0.577350258827209,0.0,0.0,0.0,0.0,0.193335801362991,0.0,0.0,0.0,0.0,2.0,-0.145001843571663,49.5814971923828,0.0,0.0,0.0,0.0,,0.0483339503407478,26.5859260559082,0.0,3.03999996185303,0.0,5.32340717315674,0.0,57.2000007629395,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,,1.5
InChI%3D1S%2FC14H21N3O4%2Fc1-6-9%282%2915-13-11%2816%2818%2919%297-10%2814%283%2C4%295%298-12%2813%2917%2820%2921%2Fh7-9%2C15H%2C6H2%2C1-5H3,12.9665775299072,0.0,1.80359256267548,2.87395310401917,0.0,0.303791433572769,2.04905915260315,3.35925102233887,0.174059242010117,0.0,0.131211519241333,0.0,1.82914900779724,4.0,-0.00600162800401449,25.1778411865234,0.0,0.814325273036957,4.64039134979248,1.37451136112213,0.874878644943237,-0.068744421005249,23.878604888916,6.73137187957764,1344.06994628906,0.86203408241272,35.206787109375,-0.0349917598068714,80.3099975585938,6.42411088943481,0.0394672341644764,37.5400085449219,0.0696978643536568,0.0,40.3938865661621,7.51300716400146,0.0,0.0,5.0,1.44224953651428
InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,12.3805389404297,0.57235711812973,2.52608823776245,1.53326976299286,0.096225045621395,0.0395284704864025,4.84628915786743,8.24663734436035,0.716129004955292,0.0,0.300349175930023,0.0,4.28214693069458,1.0,-0.558658480644226,43.8515243530273,0.079056940972805,0.0,0.5,2.86309313774109,0.572973072528839,0.404795527458191,40.168758392334,0.81649661064148,601.099975585938,2.40738558769226,56.9230194091797,-0.377963572740555,,1.22054314613342,0.159559890627861,42.0769119262695,0.273106426000595,1.0,33.4333229064941,6.07438039779663,0.0,0.650697648525238,3.76923084259033,0.0
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InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,3.33320450782776,0.0,0.129099443554878,0.288675129413605,0.0,0.0,0.115470051765442,0.421498209238052,0.285273432731628,0.0,0.0,0.0,0.0577350258827209,0.0,-0.0475455746054649,8.32340717315674,0.0,0.5,0.0,0.0,0.775057971477509,-0.142636716365814,5.99627590179443,2.0,139.029998779297,0.0,6.32836771011353,0.0,60.689998626709,0.0,0.0,6.21312189102173,0.0475455746054649,0.0,1.77446901798248,3.20000004768372,3.0,0.0,3.0,0.908560276031494
InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,7.83004570007324,0.0,0.355648905038834,0.622008442878723,0.0,0.0277777779847383,0.582054376602173,2.166836977005,0.0253396593034267,1.0,0.190371423959732,0.0,1.48893344402313,0.0,-0.00823045987635851,20.7127532958984,0.0,12.5845041275024,1.65096366405487,0.984832167625427,0.728773057460785,-0.00412112940102816,15.9517374038696,11.6507186889648,373.010009765625,0.444089740514755,21.9034748077393,-0.000300812884233892,0.0,0.0,0.0614234358072281,19.9034748077393,-1.72765703609912e-05,0.0,15.9034748077393,4.48148155212402,0.0,0.0,2.47933888435364,0.0
InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,7.25813055038452,0.0,0.717130899429321,0.760079681873322,0.0,0.237170830368996,1.64162218570709,2.96736240386963,0.190474957227707,0.0,0.20412415266037,0.0,1.64274454116821,0.0,-0.196756392717361,21.9754829406738,0.0,0.5,0.0,1.30242133140564,0.646025955677032,0.204911604523659,15.0064668655396,1.0,289.040008544922,0.48155152797699,24.8281326293945,-0.139732643961906,,0.70710676908493,0.197474494576454,20.6834526062012,0.0392120629549026,0.0,6.11346435546875,2.72222232818604,0.0,0.0,1.70414197444916,0.0
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%2C1-2H3,18.1510906219482,0.650697648525238,0.953950762748718,2.20076751708984,0.0,0.144641861319542,1.62817847728729,4.87599515914917,0.85607236623764,0.0,0.286244958639145,0.0,3.37387704849243,1.0,-0.534995079040527,39.4619522094727,0.0,17.0665702819824,10.4581613540649,2.0341055393219,0.963615715503693,0.110706396400928,38.6543998718262,27.529483795166,2308.07006835938,1.02680778503418,54.977783203125,0.0960428789258003,68.5500030517578,4.67043685913086,0.0678500458598137,55.2004165649414,-0.163972795009613,0.0,59.1391677856445,13.9212312698364,0.0,0.400594353675842,8.56123638153076,0.0
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%29,13.7845706939697,0.0,0.646476864814758,1.23537516593933,0.144337564706802,0.063900962471962,1.20494639873505,4.52580499649048,0.228339523077011,1.0,0.321465760469437,0.0,3.17376780509949,0.0,-0.20555467903614,32.2071990966797,0.144337564706802,19.9065036773682,2.63399767875671,1.91517984867096,0.739306092262268,0.16498389840126,28.1147556304932,18.7114505767822,1610.0400390625,1.04157376289368,39.2013206481934,-0.0706994757056236,35.8300018310547,0.0,0.143401682376862,36.3954162597656,-0.00650440948083997,0.0,33.9416809082031,8.90909099578857,1.0,0.0,5.23497915267944,0.0
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%2C1-3H3,17.1422424316406,0.5,1.81872248649597,3.59247779846191,0.496193736791611,0.374760419130325,3.09238886833191,5.83561897277832,0.583863437175751,1.0,1.38176369667053,0.0,3.5653920173645,1.0,-0.341768890619278,42.767822265625,0.407229274511337,11.7522029876709,8.04298305511475,2.39987826347351,0.885329306125641,0.0362757034599781,35.6933670043945,18.6765785217285,1997.06005859375,1.27447426319122,55.925708770752,0.0457729212939739,26.2999992370605,5.86913633346558,0.586182355880737,61.0287780761719,0.0524527989327908,0.0,48.9697494506836,9.24038028717041,0.0,0.0,5.43751811981201,0.0
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%29,8.87986373901367,0.0,0.600024223327637,1.27157127857208,0.0,0.0849360674619675,1.02386450767517,2.50419282913208,0.339297860860825,2.0,0.321635603904724,0.0,1.75336956977844,1.0,-0.13661926984787,32.3344345092773,0.0,2.40685200691223,7.03056669235229,1.15106785297394,0.879010319709778,-0.00148902332875878,20.9000301361084,10.3580589294434,231.050003051758,0.612984657287598,32.7441596984863,-0.165257200598717,50.189998626709,0.0,0.0965886190533638,36.2423324584961,0.219339579343796,0.0,37.762939453125,4.47258996963501,1.0,0.0,2.24000000953674,0.5
InChI%3D1S%2FC8H8Cl3O3PS%2Fc1-12-15%2816%2C13-2%2914-8-4-6%2810%295%289%293-7%288%2911%2Fh3-4H%2C1-2H3,12.3475112915039,0.0,1.4627867937088,1.80055010318756,0.0,0.145718693733215,2.77381730079651,5.08245897293091,0.504551112651825,3.0,0.205950379371643,0.0,2.40399289131165,0.0,-0.385308176279068,53.2398338317871,0.0,0.333333343267441,3.30192732810974,1.7229015827179,0.768239140510559,0.310848027467728,36.0421905517578,5.65685415267944,336.079986572266,0.954301357269287,50.1037330627441,-0.241101905703545,69.5899963378906,1.48600459098816,0.0793735086917877,57.1789360046387,-0.0259905904531479,1.0,49.269718170166,5.55765581130981,0.0,1.5,3.49519896507263,0.0
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%2C1-3H3,13.2579307556152,0.0,2.69251680374146,3.33321189880371,0.0,0.411673933267593,2.97250461578369,4.49834871292114,0.416964501142502,2.0,0.131445854902267,0.0,3.18651390075684,2.0,-0.359250247478485,50.4519729614258,0.0,3.30192732810974,0.333333343267441,2.41595697402954,0.857017993927002,0.250029951334,37.1067924499512,5.65685415267944,682.090026855469,1.37274444103241,77.688591003418,0.0220525972545147,74.3000030517578,1.56827390193939,0.0402003787457943,52.1278686523438,-0.319171071052551,0.0,61.1453018188477,6.18549346923828,0.0,0.0,4.79500532150269,0.5
InChI%3D1S%2FC12H10%2Fc1-3-7-11%288-4-1%2912-9-5-2-6-10-12%2Fh1-10H,6.77350282669067,0.0,0.16666667163372,0.333333343267441,0.0,0.0277777779847383,0.38490018248558,1.88091146945953,0.0,0.0,0.117851130664349,0.0,1.26120591163635,0.0,0.0,12.0,0.0,15.6903028488159,1.0,0.829344630241394,0.727493643760681,0.0,13.0,9.4902057647705,397.0,0.320750147104263,16.0,0.0,0.0,0.0,0.0320750139653683,14.0,0.0,0.0,10.0,4.296875,0.0,0.0,2.25,0.0
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,12.6832818984985,0.0,1.2711638212204,2.16865420341492,0.0,0.344117164611816,2.61526226997375,4.74743032455444,0.269040733575821,4.0,0.319444447755814,0.0,3.12286019325256,2.0,-0.0588252022862434,57.5277061462402,0.0,4.67853116989136,4.86291837692261,2.29146075248718,0.950754046440125,-0.0105730900540948,36.2593193054199,12.8784227371216,334.070007324219,1.36948323249817,54.3958778381348,-0.0523757971823215,42.5200004577637,0.0,0.144516557455063,71.5430374145508,-0.0357447862625122,0.0,63.2122230529785,5.78000020980835,0.0,0.0,3.19113564491272,0.5
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,3.20710682868958,0.0,0.0625,0.288675129413605,0.144337564706802,0.0,0.0754441767930984,0.566941738128662,0.143685355782509,0.0,0.0,1.88988161087036,0.309359222650528,0.0,-0.117957346141338,7.43995237350464,0.0441941730678082,0.0,0.0,0.0441941730678082,0.510035157203674,0.0580769814550877,7.19091415405273,0.5,114.040000915527,0.0,8.77232265472412,-0.0119623141363263,59.939998626709,0.0,0.0,2.52617335319519,0.0,0.0,0.0,1.63265311717987,0.0,0.0,0.979591846466064,0.0
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%2C1-4H3,14.5752172470093,0.63245552778244,0.768739402294159,1.56160545349121,0.0,0.153112486004829,1.55912888050079,4.0768575668335,0.47928249835968,0.0,0.24753525853157,0.0,2.85160541534424,2.0,-0.287081509828568,26.6833953857422,0.0,9.75809478759766,7.93769073486328,1.75979053974152,0.820362150669098,0.0442177765071392,26.8269233703613,15.8459873199463,1752.0400390625,0.862528026103973,37.1551361083984,0.105088397860527,46.6100006103516,8.3903112411499,0.081551268696785,41.9304084777832,-0.207697778940201,0.0,42.9856605529785,9.62975788116455,0.0,0.0,5.25,0.200000002980232
InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,14.1458425521851,0.0,1.81046080589294,2.66697072982788,0.0,0.152476251125336,1.69068372249603,3.91461849212646,0.344526380300522,0.0,0.217914864420891,0.0,3.3371479511261,1.0,-0.317677438259125,28.9821853637695,0.0,6.94562911987305,2.38110160827637,2.27676701545715,0.791184365749359,0.348924964666367,27.0011444091797,6.86852598190308,1605.05004882812,1.34954237937927,41.3305969238281,-0.321390956640244,,5.34176588058472,0.0980376005172729,41.669361114502,0.138178169727325,0.0,52.1485710144043,7.05078125,0.0,0.0,4.48753452301025,0.0
InChI%3D1S%2FC10H19ClNO5P%2Fc1-6-12%287-2%2910%2813%299%2811%298%283%2917-18%2814%2C15-4%2916-5%2Fh6-7H2%2C1-5H3,12.2077178955078,1.85314404964447,0.583911240100861,1.71404576301575,0.0,0.106562986969948,1.36288523674011,3.01976370811462,0.790020704269409,1.0,0.0,0.0,1.50707244873047,2.0,-0.699491560459137,35.5955009460449,0.0,0.5,2.38110160827637,0.703836143016815,0.640239417552948,0.554194211959839,30.5196666717529,2.0800838470459,990.080017089844,0.260260671377182,38.3351058959961,-0.275440156459808,74.879997253418,4.07289791107178,0.0,44.899040222168,0.0548286810517311,1.0,40.577320098877,8.22684288024902,0.0,1.5,5.26748991012573,0.16666667163372
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,7.24264049530029,0.0,0.0,0.0,0.0,0.0,0.0,1.43566012382507,0.115718580782413,,0.0,0.0,0.70710676908493,,0.00488941185176373,16.8178520202637,0.0,1.65096366405487,1.65096366405487,0.364276707172394,0.554322719573975,-0.00726375402882695,15.5462341308594,5.85380077362061,205.059997558594,0.213388353586197,21.5420475006104,-0.00685753207653761,68.2799987792969,1.5,0.0,21.4876613616943,-0.0708917006850243,,18.0132789611816,4.48148155212402,,0.0,2.72108840942383,1.44224953651428
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%2C2H3,10.9562530517578,0.81649661064148,1.01448941230774,2.06008291244507,0.0680413842201233,0.0951062366366386,1.50785207748413,3.0411159992218,0.511789619922638,2.0,0.773125171661377,0.0,2.11012005805969,2.0,-0.339242994785309,36.1089019775391,0.0228217728435993,1.79389321804047,3.78929138183594,1.15123641490936,0.890839517116547,0.205278247594833,24.7303981781006,8.26637077331543,478.059997558594,0.687051653862,41.0687408447266,-0.179456248879433,,2.28830480575562,0.161493748426437,42.2349891662598,0.167134791612625,0.0,46.5964393615723,5.17479181289673,0.0,0.0,2.65927982330322,0.25
InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,7.9423942565918,1.26491105556488,0.227670907974243,0.743570029735565,0.0,0.0448895953595638,0.529799103736877,1.73768270015717,0.562051951885223,0.0,0.096225045621395,0.0,1.05902874469757,2.0,-0.391043871641159,17.0978755950928,0.0,3.96540641784668,3.96540641784668,0.636608183383942,0.740261197090149,0.231138527393341,15.9925518035889,6.87156677246094,394.040008544922,0.255171269178391,20.8773059844971,-0.0625985562801361,52.5999984741211,2.41710042953491,0.0277777779847383,23.3209190368652,-0.306934177875519,0.0,21.9851036071777,5.77777767181396,0.0,0.200000002980232,2.99432897567749,0.200000002980232
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%2C1-4H3,14.8477916717529,0.94494080543518,1.77415037155151,2.5618588924408,0.560343742370605,0.28924697637558,2.71335363388062,5.32120132446289,0.584840416908264,0.0,1.81203305721283,0.0,3.65830731391907,3.0,-0.402944058179855,27.4578647613525,0.435180127620697,4.20253658294678,8.0873851776123,2.60080742835999,0.751234650611877,0.391086637973785,28.1590156555176,12.2891416549683,2049.05004882812,1.26147377490997,41.0956039428711,-0.524561107158661,,6.70091533660889,0.746890723705292,42.4799346923828,0.385595083236694,0.0,41.3605308532715,6.95749998092651,0.0,0.0,3.48559665679932,0.57235711812973
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%2C1-2H3,12.1850347518921,1.26491105556488,0.227670907974243,0.743570029735565,0.0,0.0448895953595638,0.505391359329224,2.82898664474487,0.545336365699768,,0.096225045621395,0.0,1.61302578449249,,-0.363818198442459,23.0978755950928,0.0,10.3424243927002,3.96540641784668,0.969862282276154,0.629424393177032,0.193818584084511,21.9925518035889,11.9466505050659,1384.0400390625,0.51934140920639,27.5414905548096,-0.032525472342968,52.5999984741211,1.24957597255707,0.0277777779847383,29.9851036071777,-0.324566423892975,,31.3134708404541,10.6875,,0.200000002980232,6.54934597015381,0.200000002980232
InChI%3D1S%2FC9H12%2Fc1-8%282%299-6-4-3-5-7-9%2Fh3-8H%2C1-2H3,5.96410179138184,0.0,0.38490018248558,0.5,0.0,0.096225045621395,0.636894524097443,1.46623921394348,0.00105927919503301,,0.0589255653321743,0.0,0.837939083576202,,-0.000127162595163099,9.0,0.0,6.08364343643188,1.0,0.478822350502014,0.844657778739929,-0.000321628234814852,9.0,4.74510288238525,369.0,0.165337100625038,11.0,-7.63912903494202e-05,0.0,2.82842707633972,0.0185185186564922,9.0,-4.38154120274703e-06,,5.0,3.23966932296753,,0.0,2.0,0.0
InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,16.0133018493652,0.666666686534882,2.71467137336731,1.8616201877594,0.0641500279307365,0.129439666867256,4.62140369415283,9.11801624298096,0.660801112651825,1.0,0.61687445640564,0.0,8.16128063201904,2.0,-0.436413943767548,52.0765380859375,0.0279508493840694,4.79883480072021,5.67623996734619,5.38505029678345,0.6833536028862,0.348392695188522,46.0888442993164,10.4794273376465,1175.08996582031,3.0725269317627,64.5331802368164,-0.323000848293304,,1.4485410451889,0.149724587798119,70.0726699829102,0.0578402876853943,1.0,77.1226654052734,8.39273357391357,0.0,0.5,4.15879011154175,0.25
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,9.11668109893799,0.0,0.764585077762604,1.15470051765442,0.0,0.384815126657486,2.30384564399719,3.44343066215515,0.226349651813507,,0.222222223877907,0.0,1.72171533107758,,-0.00179769203532487,51.3382377624512,0.0,0.0,9.1254653930664,0.860857665538788,0.396095722913742,-0.111216224730015,22.0907783508301,0.0,37.060001373291,0.383553832769394,38.1815567016602,-0.0553342513740063,20.2299995422363,0.0,0.0955731347203255,77.8965454101562,-4.31625630881172e-06,,58.8057632446289,3.3950617313385,,0.0,1.5625,0.0
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%2C1H3,15.9834108352661,0.5,0.446607679128647,1.04676640033722,0.0,0.0318100564181805,0.696404218673706,4.68397998809814,0.371731102466583,1.0,0.214363172650337,1.0,3.18412828445435,1.0,-0.22589910030365,41.1094207763672,0.0,15.3729782104492,4.30178546905518,2.14270162582397,0.934870839118958,0.0709676966071129,32.9799423217773,13.3140439987183,1801.06005859375,1.32538497447968,45.446174621582,-0.0253239423036575,,0.434940010309219,0.0455132834613323,42.7784309387207,0.0204473026096821,0.0,44.2700233459473,12.3984375,0.0,0.0,8.04432106018066,0.0
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%2C1-3H3,12.2967262268066,0.333333343267441,0.496786832809448,1.06423509120941,0.0,0.0889354944229126,1.15595817565918,3.47625875473022,0.351166874170303,0.0,0.251375645399094,0.0,2.33170771598816,1.0,-0.18556934595108,21.9089260101318,0.0,9.66308879852295,4.50879764556885,1.35410368442535,0.814818501472473,-0.0768917500972748,22.4948310852051,14.1664810180664,1384.03002929688,0.606803238391876,30.7124824523926,0.173260554671288,29.5400009155273,3.60365414619446,0.0675251036882401,34.4866714477539,-0.0799171626567841,0.0,29.8229217529297,7.85204076766968,0.0,0.0,4.02337455749512,0.0
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%2C1-2H3,16.1613292694092,0.458566069602966,0.710176825523376,1.49379348754883,0.0,0.0883537232875824,1.4532151222229,4.69231748580933,0.711455285549164,1.0,0.325880169868469,0.0,3.0910267829895,1.0,-0.409012377262115,38.1706161499023,0.0,15.5708599090576,6.64349460601807,2.1231734752655,0.810360252857208,-0.0707837417721748,33.7749366760254,23.84543800354,1899.06005859375,1.13411295413971,46.2801399230957,0.278423577547073,,2.85837030410767,0.0998776853084564,49.722240447998,-0.245933249592781,0.0,44.6050262451172,10.6837606430054,0.0,0.434126824140549,5.75778532028198,0.0
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%2C1-4H3,12.8283252716064,0.200000002980232,0.613974988460541,1.09599566459656,0.0,0.135511517524719,1.34450352191925,3.4034059047699,0.434747338294983,1.0,0.155437618494034,0.0,2.44951915740967,1.0,-0.221941351890564,28.6216793060303,0.0,4.37048530578613,4.88359355926514,1.62706816196442,0.675000190734863,-0.0808344781398773,22.446569442749,11.2832078933716,1339.0400390625,0.77486264705658,29.0003128051758,0.173467963933945,29.5400009155273,6.07466793060303,0.0518248938024044,37.5887413024902,-0.14359675347805,0.0,39.3945808410645,8.32320022583008,0.0,0.0,4.23140478134155,0.0
InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,11.5772085189819,1.5,3.33353495597839,2.49692630767822,0.0,1.32844984531403,5.41833448410034,4.15257549285889,0.739598512649536,2.0,0.0,0.0,1.05312252044678,1.0,-0.663879036903381,123.689979553223,0.0,0.0,0.0,0.728197395801544,0.75237900018692,0.540416538715363,37.9461097717285,0.0,205.089996337891,0.27329483628273,95.7728805541992,-0.281187504529953,54.5699996948242,0.5,0.0,131.981796264648,-0.161739096045494,1.0,65.9625015258789,4.48148155212402,0.0,1.5,4.15224933624268,0.0
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%2C1-2H3,17.2459125518799,0.534522473812103,1.84618031978607,2.70853662490845,0.496193736791611,0.225947737693787,2.49684023857117,5.13575649261475,0.631684482097626,2.0,1.40459990501404,0.0,3.31092739105225,1.0,-0.288121998310089,48.6109466552734,0.407229274511337,10.2044124603271,9.42908191680908,2.31452298164368,0.898213744163513,-0.061634935438633,37.3119049072266,19.6294040679932,1589.06994628906,1.10724103450775,58.3771896362305,0.16561795771122,59.3199996948242,3.86244177818298,0.640931010246277,52.5467910766602,-0.136566579341888,0.0,55.7862701416016,10.0799999237061,0.0,0.200000002980232,5.82579278945923,0.0
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%29,12.8896455764771,0.0,0.995753526687622,2.06331372261047,0.078567422926426,0.0752226859331131,1.27205157279968,3.12200856208801,0.574943542480469,2.0,0.603152692317963,0.0,2.39520812034607,2.0,-0.414250105619431,39.8288803100586,0.0353553406894207,1.98270320892334,6.05824279785156,1.28845059871674,0.90858119726181,0.399855703115463,28.2292327880859,9.84980869293213,805.080017089844,0.822535634040833,44.6234588623047,-0.441376090049744,,2.97564768791199,0.145135462284088,44.5125389099121,0.21503446996212,0.0,56.1704788208008,7.05078125,1.0,0.0,4.05000019073486,0.696238338947296
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%2C1-5H3,13.7544717788696,0.0,1.44108521938324,1.91957592964172,0.0,0.0577350258827209,1.90711963176727,4.55974721908569,0.543546617031097,0.0,0.155437618494034,0.5,3.38412761688232,0.0,-0.45906063914299,33.8215484619141,0.0,0.646330416202545,2.94168281555176,1.54264938831329,0.699872076511383,0.413914769887924,33.8517189025879,3.08086538314819,1258.06994628906,0.986797273159027,43.4697799682617,-0.362432897090912,95.370002746582,5.53954696655273,0.0286596473306417,41.4071273803711,0.218080326914787,1.0,41.7638168334961,7.69526624679565,0.0,1.5,5.47919130325317,0.0
InChI%3D1S%2FC6H13NO3S.Na%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%3B%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,6.29649066925049,0.0,0.216596737504005,1.76478433609009,0.0,0.0,0.370999544858932,2.16354775428772,0.285632908344269,0.0,0.0721687823534012,0.0,1.64193844795227,2.0,-0.250372052192688,23.4749336242676,0.0,6.08364343643188,0.0,1.13808786869049,0.800820112228394,0.156504809856415,20.9488468170166,3.04182171821594,397.059997558594,0.371736943721771,20.9859600067139,-0.0299727711826563,77.6100006103516,0.0,0.0510310381650925,14.6682167053223,-0.0174537599086761,0.0,14.4983072280884,4.88888883590698,0.0,0.0,5.32544374465942,1.5
InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,11.0003433227539,0.0,3.39741611480713,1.13090085983276,0.0,0.0,5.49251508712769,8.20757389068604,0.152647241950035,0.0,0.0721687823534012,0.0,5.65989065170288,0.0,-0.083590880036354,32.6803894042969,0.0,7.15874099731445,0.0,3.38220000267029,0.849363029003143,0.0125428251922131,31.7858638763428,3.44160127639771,659.039978027344,1.82041966915131,41.3203964233398,-0.0109102427959442,76.4300003051758,0.447213590145111,0.039283711463213,34.0891990661621,0.00173615640960634,1.0,27.1707897186279,5.77777767181396,0.0,0.0,3.96000003814697,0.0
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%29,9.82838535308838,0.25,0.379690766334534,0.811611413955688,0.0,0.0931186228990555,0.94354808330536,3.29184412956238,0.322891980409622,0.0,0.203614637255669,0.0,2.21097350120544,0.0,-0.164527058601379,24.036678314209,0.0,6.45515155792236,3.14734530448914,1.46519470214844,,-0.0672471523284912,21.6682167053223,8.00344467163086,660.039978027344,0.568450570106506,29.3897457122803,0.0325915552675724,,1.70914804935455,0.10809437930584,31.3908805847168,0.109154462814331,0.0,21.8246440887451,6.07438039779663,1.0,0.0,3.49519896507263,0.0
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%29,14.9495706558228,0.0,0.95981878042221,1.97935700416565,0.0,0.193468108773232,2.15444278717041,5.49305438995361,0.659746408462524,0.0,0.775881409645081,0.0,3.94646501541138,2.0,-0.242021694779396,30.9054145812988,0.0,10.8488063812256,10.7566661834717,2.84948754310608,0.820107638835907,-0.129058614373207,32.0737266540527,20.277099609375,2159.07006835938,1.86750531196594,45.2606315612793,-0.146106049418449,,0.897316217422485,0.357806622982025,53.0220603942871,0.288331657648087,0.0,52.8895721435547,7.78799343109131,1.0,0.0,3.80580282211304,0.94494080543518
InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,8.96549510955811,0.0,0.381720691919327,0.605498850345612,0.0,0.104056939482689,1.10406935214996,3.91961240768433,0.162430375814438,0.0,0.371211022138596,0.0,3.16491675376892,0.0,-0.0821050181984901,14.7199764251709,0.0,14.8473701477051,1.0,2.56391787528992,0.740889847278595,-0.0609587766230106,16.9971122741699,8.50282955169678,1114.02001953125,1.51187324523926,23.3294811248779,0.0812335163354874,,0.0,0.205669313669205,23.0247287750244,-0.0232678279280663,0.0,16.6647415161133,3.86776852607727,0.0,0.0,1.64828300476074,0.0
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%2C1-2H3,15.3877849578857,0.81649661064148,1.32889437675476,2.07462286949158,0.0,0.145252838730812,1.93664383888245,4.21947526931763,0.402813315391541,0.0,0.25,0.0,2.61257028579712,1.0,-0.179166406393051,110.83959197998,0.0,8.69190216064453,3.91424512863159,1.94318199157715,0.730208575725555,-0.100788466632366,35.6337203979492,15.5898456573486,1059.05004882812,1.28193199634552,58.7098159790039,0.129028648138046,46.5299987792969,2.92173647880554,0.136886715888977,63.1484680175781,0.0135192386806011,0.0,51.2867317199707,7.71349859237671,1.0,0.0,4.30839014053345,0.333333343267441
InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,8.69799613952637,2.42946577072144,0.348629206418991,1.50412690639496,0.0,0.0,0.552688717842102,1.57733941078186,0.831988573074341,0.0,0.0,0.0,0.75281822681427,2.0,-0.763272225856781,24.2972278594971,0.0,0.0,0.5,0.340150713920593,0.761939764022827,0.666885256767273,24.7335586547852,2.0,494.070007324219,0.0879847630858421,28.4861698150635,-0.412969946861267,80.870002746582,2.42946577072144,0.0,24.47487449646,0.215046420693398,1.0,20.7845134735107,6.47750854492188,0.0,1.85314404964447,5.48096895217896,0.16666667163372
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%29,12.8791284561157,0.5,0.155502110719681,0.81649661064148,0.0,0.0,0.109956599771976,3.191890001297,0.376236647367477,0.0,0.0,0.0,2.08023023605347,1.0,-0.257107794284821,22.6289024353027,0.0,19.1782283782959,0.0666666701436043,1.3459450006485,0.86368876695633,0.106714904308319,20.6610164642334,3.66455483436584,2120.05004882812,0.863338470458984,23.0168952941895,-0.029239559546113,88.1999969482422,0.5,0.0,18.1627388000488,-0.0077746300958097,0.0,17.1627388000488,15.3900003433228,0.0,0.0,19.0588226318359,0.0
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%2C2-6H3,14.025710105896,0.70710676908493,1.81525766849518,2.4996120929718,0.574761152267456,0.311660498380661,2.77576041221619,4.71444368362427,0.415267020463943,0.0,1.58842551708221,0.0,3.07025861740112,2.0,-0.191579267382622,24.3234062194824,0.458260327577591,1.44224953651428,9.35554885864258,1.94815766811371,0.833785891532898,0.0566780343651772,24.3283672332764,9.47784423828125,1747.03002929688,0.93906831741333,34.7670211791992,-0.150567620992661,43.3699989318848,10.9791650772095,0.697323858737946,34.6530113220215,0.108615897595882,0.0,35.4274826049805,6.85714292526245,0.0,0.0,3.75308632850647,0.16666667163372
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%2C1-2H3,14.9542226791382,0.825481832027435,0.572224676609039,2.59413981437683,0.0,0.0553561411798,0.878164649009705,3.49682211875916,0.888810396194458,0.0,0.218443363904953,0.0,2.00204133987427,1.0,-0.519438922405243,34.963996887207,0.0,8.97106170654297,3.43569183349609,1.24787724018097,0.754840075969696,0.0494445040822029,32.4023704528809,14.4580173492432,1602.07995605469,0.628140270709991,49.2327117919922,0.0263792183250189,57.6500015258789,2.03771543502808,0.0422228537499905,45.8591232299805,0.0218576788902283,0.0,39.268424987793,11.2534627914429,0.0,0.608220219612122,8.09951305389404,0.0
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%29,15.4249572753906,1.35477125644684,0.854319393634796,2.52571153640747,0.0,0.120112083852291,1.43145215511322,3.94491815567017,0.927502512931824,1.0,0.254045605659485,2.38110160827637,2.69532346725464,3.0,-0.677612900733948,46.9272727966309,0.0,3.80727863311768,5.50270652770996,1.61581027507782,0.859574496746063,0.595542311668396,42.0036354064941,9.51453399658203,1147.11999511719,0.833499372005463,56.650691986084,-0.673881828784943,,2.2487781047821,0.0666891485452652,60.8938331604004,0.336980193853378,0.0,70.6746368408203,10.6837606430054,1.0,0.090909093618393,6.77953815460205,1.42381393909454
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%29,14.7140941619873,1.35477125644684,0.838079810142517,2.52571153640747,0.0,0.114717841148376,1.44807934761047,3.98130059242249,0.958904266357422,0.0,0.254045605659485,3.63872194290161,2.70116305351257,3.0,-0.79074764251709,38.5745086669922,0.0,3.96540641784668,5.50270652770996,1.64937102794647,0.599923312664032,0.756403386592865,39.3842658996582,6.484206199646,1466.11999511719,0.816033720970154,51.8659400939941,-0.682878851890564,,4.031494140625,0.0766307339072227,56.3227310180664,0.253541797399521,0.0,61.3842811584473,9.97229957580566,1.0,0.090909093618393,6.26086950302124,1.42381393909454
InChI%3D1S%2FC12H14N2%2Fc13-8-9-14-12-7-3-5-10-4-1-2-6-11%2810%2912%2Fh1-7%2C14H%2C8-9%2C13H2,8.03301525115967,0.0,0.227670907974243,0.469416111707687,0.0,0.0448895953595638,0.559204041957855,2.24942445755005,0.0859493538737297,0.0,0.251375645399094,0.0,1.58639764785767,0.0,-0.0323376543819904,14.7199764251709,0.0,11.5796747207642,2.38110160827637,1.0926661491394,0.767044842243195,-0.0379227101802826,15.498556137085,11.696270942688,659.02001953125,0.547699630260468,19.6647415161133,0.033585824072361,38.0499992370605,0.0,0.0697323083877563,19.8585433959961,-0.00319017819128931,0.0,15.664740562439,5.18559551239014,0.0,0.0,2.53439998626709,0.0
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%2C1H3,13.2544221878052,0.0,0.905696094036102,2.59698700904846,0.0,0.15186819434166,1.70571434497833,4.49364709854126,0.490348100662231,0.0,0.323965907096863,0.0,3.27712106704712,1.0,-0.250023633241653,29.640588760376,0.0,13.6788625717163,6.63197565078735,2.46219682693481,0.94398057460785,-0.0114829326048493,28.5760021209717,20.3938236236572,1384.05004882812,1.35810506343842,45.2480430603027,-0.0509561449289322,,1.54308187961578,0.138195022940636,44.3176345825195,0.158872187137604,0.0,43.0372848510742,7.70914125442505,0.0,0.0,4.41145849227905,0.0
InChI%3D1S%2FC15H11ClF3NO4%2Fc1-2-23-14-8-10%284-5-12%2814%2920%2821%2922%2924-13-6-3-9%287-11%2813%2916%2915%2817%2C18%2919%2Fh3-8H%2C2H2%2C1H3,13.0192022323608,0.81649661064148,0.66884708404541,2.75293874740601,0.0,0.100262925028801,1.14801645278931,3.21019530296326,0.622854709625244,1.0,0.285683363676071,0.0,2.08590865135193,2.0,-0.285691052675247,39.6767501831055,0.0,5.48673915863037,4.7000994682312,1.3685896396637,0.906868696212769,-0.046412356197834,31.2985782623291,14.3522424697876,744.090026855469,0.679407715797424,50.2506294250488,0.0102788805961609,52.5999984741211,1.05623698234558,0.0795264393091202,51.5329284667969,0.0681882053613663,0.0,48.326343536377,8.58950614929199,0.0,0.25,5.49702548980713,0.5
InChI%3D1S%2FC7H4Cl3NO3%2Fc8-3-1-4%289%297%2811-6%283%2910%2914-2-5%2812%2913%2Fh1H%2C2H2%2C%28H%2C12%2C13%29,8.89706134796143,0.666666686534882,0.564293265342712,1.28202176094055,0.0,0.112873218953609,1.00232315063477,2.13063788414001,0.544802665710449,3.0,0.205950379371643,0.0,1.20427596569061,1.0,-0.255913019180298,39.8216552734375,0.0,0.25,3.87917613983154,0.772702872753143,0.898237586021423,-0.126059740781784,21.5159511566162,4.59175682067871,142.070007324219,0.340672612190247,34.1896324157715,0.185315892100334,,0.0,0.0614824593067169,43.8817253112793,-0.128822922706604,0.0,32.6141510009766,5.18559551239014,1.0,0.0,3.59183669090271,0.5
InChI%3D1S%2FC6H8O6%2Fc7-1-2%288%295-3%289%294%2810%296%2811%2912-5%2Fh2%2C5%2C7-10H%2C1H2,5.96715831756592,1.70639371871948,0.335568726062775,0.992387473583221,0.078567422926426,0.0604817979037762,0.61109459400177,1.4760023355484,0.63394683599472,0.0,0.449220955371857,0.0,0.822777032852173,1.0,-0.168417930603027,16.6468143463135,0.0294627826660872,0.0,6.08364343643188,0.387654721736908,0.62569785118103,-0.218943372368813,14.3246440887451,2.00685381889343,268.059997558594,0.139851212501526,21.4274806976318,0.0723711773753166,,0.0,0.0584451928734779,24.3035507202148,-0.0212198682129383,0.0,15.3159589767456,3.80622839927673,4.0,0.0,1.85950410366058,2.35033822059631
InChI%3D1S%2FC7H7NO2%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H%2C9%2C10%29,5.24221324920654,0.0,0.20114566385746,0.705118358135223,0.0,0.0372324176132679,0.373803436756134,1.19119846820831,0.215010762214661,0.0,0.131445854902267,0.0,0.691772222518921,1.0,-0.104750737547874,11.9089260101318,0.0,3.96540641784668,2.38110160827637,0.355156183242798,0.586206912994385,0.0243179220706224,10.8303689956665,5.55315780639648,199.029998779297,0.104194834828377,14.7710237503052,-0.0614637583494186,63.3199996948242,0.0,0.0299263969063759,13.8269233703613,0.034843273460865,0.0,10.6014852523804,3.40828394889832,1.0,0.0,1.99111115932465,0.5
InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,12.8761119842529,0.0,0.792937934398651,2.93109703063965,0.0,0.114049226045609,1.214390873909,3.48698663711548,0.4652219414711,0.0,0.309608340263367,0.0,2.42873668670654,4.0,-0.204799607396126,32.6839714050293,0.0,6.14874696731567,4.13085174560547,1.75879836082458,0.168978974223137,0.0224138014018536,29.7901458740234,12.1425800323486,1129.09997558594,1.10155487060547,44.4582748413086,0.0936954021453857,71.5199966430664,0.977589190006256,0.161929473280907,46.3630905151367,-0.0350714512169361,0.0,54.2169647216797,8.13148307800293,0.0,0.0,5.25,1.44224953651428
InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,8.64113235473633,0.666666686534882,0.508093118667603,1.38796746730804,0.0,0.131667032837868,1.02563977241516,2.09870171546936,0.615800738334656,2.0,0.213518694043159,0.0,1.11214649677277,1.0,-0.265105962753296,34.9709358215332,0.0,0.0,6.53404712677002,0.595783889293671,0.764089107513428,-0.140970304608345,21.312183380127,2.14426136016846,190.080001831055,0.308638602495193,33.5544319152832,0.109528243541718,,0.0,0.0507496558129787,46.314998626709,-0.0290017742663622,0.0,34.1774024963379,5.36507940292358,1.0,0.0,3.22560000419617,0.5
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,5.0206446647644,0.0,0.285207271575928,0.577350258827209,0.0,0.0,0.329329013824463,1.12198138237,0.0410009883344173,,0.16666667163372,0.0,0.588768482208252,,-0.0123502882197499,16.0727424621582,0.0,3.30192732810974,0.333333343267441,0.440440118312836,0.609652638435364,-0.00201437715440989,10.1179227828979,5.65685415267944,140.020004272461,0.095069095492363,14.2358455657959,-0.0010634494246915,26.0200004577637,0.0,0.0475345477461815,11.2358455657959,-0.0180799681693316,,4.11792278289795,2.51999998092651,,0.0,1.79999995231628,0.0
InChI%3D1S%2FC2I4%2Fc3-1%284%292%285%296,11.1418514251709,0.0,3.21428561210632,0.666666686534882,0.0,10.3316326141357,16.2994041442871,6.42857122421265,0.0143147800117731,0.0,0.0,0.0,0.0,0.0,-0.00477159349247813,448.554656982422,0.0,0.0,1.0,0.0,0.651144683361053,-0.00715739000588655,43.2636795043945,0.0,5.03999996185303,0.0,265.541015625,0.00477159349247813,0.0,0.0,0.0,446.554656982422,0.0,0.0,0.0,2.22222232818604,0.0,0.0,3.0,0.0
InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,8.89595317840576,0.81649661064148,0.613547742366791,1.19065701961517,0.185892507433891,0.141058772802353,1.10687875747681,2.53556561470032,0.46637150645256,0.0,0.92249447107315,0.0,1.56783843040466,1.0,-0.228901341557503,17.3234062194824,0.0883883461356163,5.69588470458984,1.65096366405487,0.912188827991486,0.871870398521423,-0.0797488838434219,17.6604595184326,5.84420585632324,690.030029296875,0.44832056760788,22.7670211791992,0.128975421190262,,1.94416129589081,0.216861382126808,23.2093982696533,-0.0559870675206184,0.0,19.6567363739014,4.47258996963501,0.0,0.333333343267441,2.24000000953674,0.0
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%2C1-3H3,17.6565856933594,0.0,1.87493407726288,3.92550897598267,0.0,0.637144446372986,4.17410087585449,7.00558853149414,0.846275269985199,0.0,0.660680532455444,0.0,5.48943710327148,3.0,-0.1579450070858,38.9157295227051,0.0,2.40685200691223,25.2554893493652,4.17581415176392,0.864234209060669,-0.084120087325573,38.321475982666,12.9168510437012,2372.10009765625,2.8578634262085,64.6975860595703,-0.253435164690018,181.619995117188,8.43919086456299,0.267828583717346,88.2319030761719,-0.0936982557177544,0.0,98.5991744995117,8.29369831085205,5.0,0.0,3.37035131454468,5.04098844528198
InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,4.47081708908081,1.0,0.111803397536278,0.40824830532074,0.0,0.0,0.079056940972805,0.803438544273376,0.383322209119797,0.0,0.0,0.0,0.370425850152969,1.0,-0.331193804740906,13.9738206863403,0.0,0.0,0.0,0.0,,0.191814437508583,12.6378469467163,0.0,114.040000915527,0.0,9.23433876037598,-0.0394734553992748,70.0,0.0,0.0,5.24302339553833,-0.0128082726150751,0.0,2.66418385505676,3.20000004768372,1.0,0.0,5.33333349227905,0.5
InChI%3D1S%2FC9H19NOS%2Fc1-4-7-10%288-5-2%299%2811%2912-6-3%2Fh4-8H2%2C1-3H3,9.11574077606201,0.0,0.223606795072556,0.402368932962418,0.0,0.0559016987681389,0.577858865261078,2.30688452720642,0.208221346139908,0.0,0.0,0.0,1.6610734462738,1.0,-0.177008062601089,19.2622108459473,0.0,3.58146524429321,0.0,1.05626559257507,0.791540503501892,0.14406281709671,15.1702184677124,2.12570738792419,768.030029296875,0.499101728200912,19.2254848480225,-0.0693128257989883,45.6100006103516,0.825481832027435,0.0,17.8344020843506,-0.00612780265510082,0.0,17.5020313262939,7.63888883590698,0.0,0.0,5.32544374465942,0.0
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InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,15.8600549697876,0.534522473812103,1.68096351623535,2.38108277320862,0.496193736791611,0.193447262048721,2.22246408462524,4.76929140090942,0.394652277231216,0.0,1.37706232070923,0.0,3.09532594680786,1.0,-0.227085039019585,28.3234062194824,0.407229274511337,13.4274263381958,5.31624794006348,2.11736416816711,0.872570931911469,0.0654188469052315,29.6604595184326,16.5227203369141,2266.03002929688,0.959482610225677,40.0991134643555,-0.0492792539298534,35.5299987792969,6.24484920501709,0.598720610141754,37.6530113220215,-0.0530009195208549,0.0,36.9851036071777,9.0,0.0,0.200000002980232,5.51770114898682,0.0
InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,7.6894268989563,0.5,0.249712124466896,0.826132595539093,0.096225045621395,0.020833333954215,0.483388423919678,1.9336199760437,0.402431428432465,0.0,0.397697448730469,1.5,1.29321253299713,0.0,-0.397355079650879,16.6289024353027,0.0360843911767006,3.96540641784668,2.67269611358643,0.795491576194763,0.759437441825867,0.360863924026489,16.99338722229,5.61932992935181,494.049987792969,0.39181986451149,23.626106262207,-0.295625060796738,,0.970983564853668,0.0905647873878479,19.491943359375,0.218632310628891,0.0,15.878604888916,4.67999982833862,1.0,0.0,2.53439998626709,0.0
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InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,7.48732471466064,0.577350258827209,0.199535593390465,0.6910440325737,0.0,0.0138888889923692,0.327908039093018,1.54028749465942,0.326969474554062,0.0,0.131445854902267,0.0,0.875606000423431,1.0,-0.202349692583084,15.3234071731567,0.0,5.03405094146729,1.31037068367004,0.562857329845428,0.766338765621185,0.0776524692773819,14.3283681869507,8.10121250152588,469.029998779297,0.239338234066963,18.434928894043,-0.00718582887202501,46.5299987792969,0.552604734897614,0.0263114888221025,17.6567363739014,-0.00793563667684793,0.0,12.9925518035889,5.671875,1.0,0.0,3.70370364189148,0.16666667163372
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InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,8.7849349975586,0.0,0.560337424278259,2.283522605896,0.0,0.080435648560524,0.73736035823822,1.80258059501648,0.468754917383194,0.0,0.100592233240604,0.0,0.967251718044281,0.0,-0.378765612840652,22.0005779266357,0.0,3.53277564048767,1.19055080413818,0.630167424678802,0.792429327964783,0.24727563560009,18.9083728790283,5.77497339248657,489.059997558594,0.270296722650528,31.0507774353027,-0.0835680961608887,35.8300018310547,1.65096366405487,0.0263114888221025,26.3179130554199,-0.103376008570194,0.0,21.8196353912354,5.55765581130981,1.0,0.0,4.42361116409302,0.0
InChI%3D1S%2FC48H72O14%2Fc1-11-25%282%2943-28%285%2917-18-47%2862-43%2923-34-20-33%2861-47%2916-15-27%284%2942%2826%283%2913-12-14-32-24-55-45-40%2849%2929%286%2919-35%2846%2851%2958-34%2948%2832%2C45%2952%2959-39-22-37%2854-10%2944%2831%288%2957-39%2960-38-21-36%2853-9%2941%2850%2930%287%2956-38%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C33-45%2C49-50%2C52H%2C11%2C16%2C20-24H2%2C1-10H3%2Ft25-%2C26-%2C28-%2C30-%2C31-%2C33%2B%2C34-%2C35-%2C36-%2C37-%2C38-%2C39-%2C40%2B%2C41-%2C42-%2C43%2B%2C44-%2C45%3F%2C47%2B%2C48%3F%2Fm0%2Fs1,38.215877532959,4.37325000762939,3.03833699226379,5.51196813583374,0.0833333358168602,0.569714188575745,6.34796667098999,14.5039873123169,2.0524959564209,0.0,1.32734656333923,0.0,10.5597095489502,1.0,-1.00763356685638,72.8425674438477,0.0416666679084301,14.503776550293,0.0,7.45288896560669,0.889391303062439,-0.0970097929239273,75.9702072143555,47.2979698181152,15818.1396484375,4.5650806427002,117.71736907959,-0.178734108805656,,26.5580558776855,0.504789769649506,141.58723449707,0.344570219516754,0.0,145.250183105469,21.1072673797607,3.0,6.05961799621582,10.6835670471191,0.638092994689941
InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,10.4726762771606,0.5,1.09599328041077,0.926776707172394,0.0,0.0,1.8405876159668,5.16705656051636,0.286580353975296,0.0,0.0,0.0,3.89250564575195,1.0,-0.242748066782951,32.4548568725586,0.0,2.89720273017883,0.0,2.96262621879578,0.714299917221069,0.2088283598423,32.3120613098145,0.0,805.049987792969,1.43813097476959,39.5359992980957,-0.118126168847084,86.7099990844727,0.0,0.0,30.4156894683838,-0.00190092669799924,1.0,25.4972801208496,7.40816307067871,0.0,0.0,6.12244892120361,0.0
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InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,7.10682487487793,0.70710676908493,0.587174296379089,1.33502495288849,0.0,0.0,1.01645171642303,2.13226652145386,0.417277187108994,0.0,0.0,0.0,1.02398812770844,1.0,-0.369916975498199,24.4615612030029,0.0,0.0,0.0,0.354670852422714,0.708232641220093,0.349547892808914,24.2630100250244,0.0,271.059997558594,0.0,26.8959255218506,-0.282145082950592,94.0,1.19055080413818,0.0,20.346492767334,0.11801590025425,1.0,15.4393062591553,4.0,1.0,0.0,3.70247936248779,0.25
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%29,12.2593088150024,0.730296730995178,0.727733850479126,3.05568814277649,0.0,0.116858467459679,1.24337410926819,3.17750811576843,0.671149611473083,1.0,0.276854544878006,0.0,2.01516962051392,3.0,-0.316678464412689,40.4512176513672,0.0,4.52188587188721,6.48384094238281,1.30798602104187,0.93472146987915,0.0776693597435951,31.2985782623291,14.4383792877197,472.100006103516,0.613401293754578,51.6930084228516,0.0330509319901466,80.6699981689453,0.0,0.0817336365580559,52.8098297119141,-0.3865966796875,0.0,49.9362373352051,8.13148307800293,1.0,0.0,5.25,1.62865054607391
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InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,12.7255487442017,0.0,0.588813781738281,2.72697305679321,0.0,0.114049226045609,1.13761103153229,3.12361669540405,0.516446053981781,1.0,0.124002821743488,0.0,2.28157877922058,4.0,-0.220529720187187,39.3967247009277,0.0,4.84461307525635,3.53277564048767,1.5752956867218,0.197015464305878,-0.0224957801401615,29.7418823242188,8.86262512207031,790.109985351562,0.927684962749481,45.4100112915039,0.163731664419174,71.5199966430664,0.777652323246002,0.0383675172924995,47.4729919433594,-0.0129569862037897,0.0,56.1204414367676,8.90909099578857,0.0,0.0,5.5,1.44224953651428
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,6.73205089569092,0.0,0.516346037387848,0.942809045314789,0.0,0.131445854902267,1.01162731647491,1.88237142562866,0.0189050417393446,0.0,0.222222223877907,0.0,0.982852399349213,0.0,-0.00777870789170265,10.3599882125854,0.0,0.333333343267441,3.30192732810974,0.630813658237457,0.509381771087646,-0.00169519090559334,10.1661853790283,5.65685415267944,439.010009765625,0.205973982810974,14.3323707580566,0.000671955232974142,26.0200004577637,5.42161178588867,0.0745281279087067,13.498556137085,0.0014538960531354,0.0,6.33237028121948,2.93877553939819,0.0,0.0,1.75,0.0
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InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,10.1212186813354,0.333333343267441,1.33302557468414,1.78617906570435,0.0833333358168602,0.190184742212296,1.69994032382965,3.02722191810608,0.305003017187119,1.0,0.603056311607361,0.0,1.79151511192322,1.0,-0.0886966586112976,25.6216793060303,0.0322748608887196,5.51854038238525,1.31037068367004,1.13378620147705,0.828393161296844,-0.0664209350943565,20.5017585754395,7.22055578231812,721.039978027344,0.570277631282806,31.2838649749756,-0.0134287076070905,,1.53261888027191,0.176137447357178,32.6190643310547,0.0121469367295504,0.0,19.72265625,4.7039999961853,0.0,0.0,2.6514048576355,0.0
InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,14.6900577545166,0.0,1.22196161746979,2.31368446350098,0.19245009124279,0.324476182460785,2.77030611038208,6.15674209594727,0.658609807491302,0.0,1.42468857765198,0.0,4.78015518188477,2.0,-0.23750464618206,30.9054145812988,0.149071201682091,6.56171941757202,13.5745048522949,3.37702131271362,0.84223347902298,-0.124323338270187,33.0737266540527,23.052490234375,2054.07006835938,2.20120310783386,49.426815032959,-0.154291987419128,,1.60201346874237,0.755220532417297,52.0220603942871,0.286051571369171,0.0,52.8895721435547,6.51878690719604,1.0,0.0,2.9512140750885,0.94494080543518
InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,11.3226308822632,0.0,0.534113764762878,0.990399062633514,0.078567422926426,0.166297644376755,1.39080572128296,3.7508020401001,0.121351160109043,0.0,0.532351434230804,0.0,2.5759642124176,0.0,-0.0363325290381908,19.7199764251709,0.0333333350718021,14.4383573532104,2.94168281555176,1.72290027141571,0.903376519680023,-0.0586581453680992,22.0247287750244,14.3306255340576,1179.02001953125,0.924260079860687,30.3294811248779,0.0335275791585445,,2.74635624885559,0.181379377841949,29.9971122741699,0.00127324962522835,0.0,26.3294811248779,6.18549346923828,0.0,0.0,2.88000011444092,0.0
InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,8.22705173492432,0.961124539375305,0.310001134872437,1.06622350215912,0.0,0.0427564010024071,0.530334234237671,1.74266445636749,0.463748753070831,0.0,0.198741674423218,0.0,1.00013327598572,1.0,-0.204763993620872,18.8723449707031,0.0,1.96925938129425,5.08567523956299,0.605089843273163,0.78443706035614,0.0160555709153414,16.9925518035889,7.43653535842896,519.049987792969,0.284876465797424,23.7632961273193,0.0289557874202728,86.9899978637695,0.831968307495117,0.0383675172924995,26.5340423583984,-0.219823092222214,0.0,20.0953884124756,5.91499996185303,3.0,0.0,3.5,1.43247032165527
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InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,6.06563568115234,0.0,0.262047737836838,0.6910440325737,0.0,0.0304290316998959,0.466365814208984,1.50112199783325,0.177816107869148,0.0,0.131445854902267,0.0,0.832553684711456,0.0,-0.0483549349009991,12.9089260101318,0.0,4.25141477584839,1.31037068367004,0.497930467128754,0.874161958694458,-0.0663744285702705,11.8303689956665,8.42163562774658,374.029998779297,0.210006877779961,15.494553565979,0.0383387245237827,66.4800033569336,0.0,0.0284601077437401,15.0480194091797,0.0194758679717779,0.0,9.32864665985107,4.13265323638916,2.0,0.0,2.5,0.16666667163372
InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,9.50421237945557,0.0,0.332278817892075,0.673540234565735,0.0,0.0410666055977345,0.569417059421539,2.63228487968445,0.332214176654816,0.0,0.273001730442047,0.0,1.72765398025513,0.0,-0.145065814256668,18.5489387512207,0.0,15.2205934524536,2.70160007476807,1.16826987266541,0.584869921207428,-0.0858616009354591,20.3283672332764,15.0520544052124,817.02001953125,0.582435548305511,23.3283672332764,0.0801350101828575,,0.0,0.067183643579483,24.1028366088867,-0.00727491872385144,0.0,21.3283672332764,5.76000022888184,0.0,0.333333343267441,3.26326751708984,0.0
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InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,14.8586015701294,0.721124768257141,2.61967253684998,1.88998627662659,0.078567422926426,0.0512124449014664,4.10390710830688,8.13221454620361,0.636767864227295,1.0,0.550597846508026,0.0,6.14553833007812,1.0,-0.528520226478577,50.0765380859375,0.0228217728435993,3.45315456390381,2.80396580696106,3.69557547569275,0.773522734642029,0.441799938678741,44.4209365844727,7.79088926315308,949.090026855469,2.51648759841919,62.4234161376953,-0.365675359964371,,1.01104032993317,0.125403538346291,55.4103469848633,0.293337136507034,1.0,56.2199554443359,7.51300716400146,0.0,0.721124768257141,4.26035499572754,0.0
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InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,15.370587348938,0.825481832027435,1.75362348556519,2.28172492980957,0.0,0.0290384758263826,2.24464058876038,5.10747289657593,0.571277439594269,0.0,0.107038088142872,0.0,4.45813608169556,1.0,-0.418965280056,37.2360305786133,0.0,3.81983685493469,3.41702961921692,1.91632831096649,0.856311082839966,0.287029683589935,36.5895004272461,7.22433853149414,1654.06994628906,1.23023462295532,47.2756652832031,-0.253193527460098,98.6900024414062,5.73078727722168,0.0252291187644005,47.2210273742676,0.173102453351021,1.0,54.7822265625,9.33333301544189,0.0,0.825481832027435,6.97887992858887,0.0
InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,11.1053504943848,0.5,0.811649680137634,1.66385459899902,0.0,0.160712629556656,1.23545789718628,2.28188681602478,0.538541257381439,0.0,0.182469829916954,0.5,1.06164133548737,1.0,-0.533352255821228,19.9888896942139,0.0,0.0,4.61053943634033,0.74420577287674,0.781006157398224,0.569532632827759,19.6581287384033,0.0,953.059997558594,0.418345719575882,28.3454780578613,-0.482667744159698,,8.7578649520874,0.0356932729482651,29.6509590148926,0.33500662446022,0.0,23.3493118286133,6.25,0.0,0.0,4.0,0.0
InChI%3D1S%2FC24H46O6%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22%2827%2929-19-21%2826%2924-23%2828%2920%2825%2918-30-24%2Fh20-21%2C23-26%2C28H%2C2-19H2%2C1H3,19.1037082672119,2.21305155754089,0.434377789497375,1.08861255645752,0.096225045621395,0.0723477751016617,0.792209148406982,5.9690318107605,0.743053436279297,0.0,0.302175432443619,0.0,3.95050001144409,1.0,-0.245461076498032,34.6468124389648,0.0555555559694767,28.676248550415,4.32963848114014,2.46282744407654,0.699552178382874,-0.271552234888077,32.6567344665527,9.97117710113525,4906.06005859375,1.52827513217926,39.7595710754395,0.193350970745087,,0.244005858898163,0.0768247172236443,40.8611717224121,-0.0558077432215214,0.0,34.5377655029297,18.5599994659424,3.0,0.25,13.9171600341797,1.18558597564697
InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,5.73548746109009,0.0,0.306806236505508,0.897568464279175,0.096225045621395,0.0884900167584419,0.681834280490875,1.38297247886658,0.240893259644508,0.0,0.318447262048721,0.0,0.65975022315979,2.0,-0.136895745992661,12.6289024353027,0.0288675129413605,0.0,0.5,0.252809941768646,0.837854206562042,-0.0305178519338369,12.1040439605713,1.41421353816986,234.050003051758,0.0864295363426208,16.9895553588867,0.0779091194272041,63.6399993896484,2.14913988113403,0.0652283281087875,14.62965965271,-0.0146015724167228,0.0,9.60148525238037,2.93877553939819,0.0,0.0,1.55017304420471,0.5
InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,10.2831439971924,0.0,0.86154294013977,1.20311808586121,0.0,0.310364365577698,2.21879625320435,3.85517859458923,0.38096958398819,0.0,0.207632824778557,0.0,1.92071497440338,1.0,-0.254723221063614,59.5270042419434,0.0,0.0,4.94145393371582,1.31177186965942,0.750127851963043,0.146929457783699,21.1477851867676,1.76976454257965,779.049987792969,0.671682357788086,34.4887542724609,-0.106204174458981,52.5699996948242,4.97323322296143,0.0946034938097,52.6884498596191,0.000318187871016562,0.0,34.456485748291,4.67999982833862,1.0,0.0,2.34319519996643,0.25
InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,22.5333557128906,0.534522473812103,8.88493728637695,3.61310958862305,0.440455734729767,4.09521913528442,13.1485500335693,9.6961727142334,0.624286234378815,0.0,1.82885372638702,0.0,5.17225170135498,1.0,-0.28435018658638,205.715759277344,0.407229274511337,12.5511426925659,8.14021778106689,4.03642845153809,0.801273822784424,-0.0436582155525684,56.4373474121094,16.7375469207764,1731.07995605469,1.77733945846558,206.635040283203,0.150785148143768,59.3199996948242,3.86416602134705,2.62538146972656,207.410308837891,-0.242783635854721,0.0,100.689826965332,9.86805534362793,0.0,0.200000002980232,5.88000011444092,0.0
InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,9.59261512756348,0.0,0.463307350873947,1.23438096046448,0.117851130664349,0.025000000372529,0.730402410030365,2.50796556472778,0.336277455091476,1.0,0.297409504652023,0.721124768257141,1.65632140636444,2.0,-0.253738969564438,28.0616321563721,0.0500000007450581,5.35114765167236,0.793700516223907,1.06995296478271,0.751439154148102,0.141891732811928,22.748140335083,7.33870029449463,512.080017089844,0.524088442325592,32.3524856567383,-0.153930246829987,,0.0,0.0861476957798004,26.6171169281006,0.237328395247459,0.0,23.5227012634277,6.25,0.0,0.0,4.0,0.5
InChI%3D1S%2FC10HCl11%2Fc11-2-1-3%2812%295%2814%294%281%2C13%2910%2820%2C21%297%282%2C16%298%285%2C17%296%282%2C15%299%283%2C18%2919%2Fh1H,17.550178527832,0.0,5.49936676025391,4.779700756073,0.875347077846527,7.32742929458618,21.6349868774414,15.9948968887329,0.537679433822632,11.0,10.5035638809204,0.0,14.6378126144409,0.0,0.0640422403812408,105.840286254883,0.937809228897095,0.0,0.0,13.1021499633789,0.681740701198578,-0.113140396773815,46.4691123962402,0.0,256.109985351562,10.4271688461304,125.025894165039,-0.516125321388245,0.0,0.0,12.4850835800171,277.422973632812,0.098790593445301,0.0,257.476348876953,2.22222232818604,0.0,0.0,0.473372787237167,0.0
InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,13.3237657546997,0.0,1.1253889799118,1.46423423290253,0.117851130664349,0.0263523142784834,1.77220225334167,5.09321546554565,0.564009070396423,0.0,0.244929805397987,0.5,3.88431334495544,0.0,-0.52638852596283,35.1815376281738,0.0456435456871986,7.14792346954346,0.333333343267441,1.76038193702698,0.935493528842926,0.47345107793808,36.3778915405273,5.09195375442505,1301.07995605469,1.07954955101013,46.0511436462402,-0.378824293613434,,0.63245552778244,0.0750136449933052,41.8908805847168,0.213353931903839,1.0,42.8579940795898,7.85204076766968,0.0,1.5,4.76470565795898,0.0
InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,9.4300012588501,0.0,0.691946685314178,1.04196584224701,0.0,0.302450954914093,1.95765221118927,3.1923041343689,0.327585756778717,4.0,0.200526431202888,0.0,1.89992594718933,0.0,-0.0217668302357197,45.5709915161133,0.0,0.25,9.1254653930664,0.88941341638565,0.572879195213318,-0.0224696286022663,22.1393203735352,5.24148273468018,14.0600004196167,0.434356480836868,35.9462699890137,-0.168950691819191,47.5800018310547,0.0,0.0864933356642723,64.5110931396484,0.0194336883723736,0.0,65.2825164794922,4.67999982833862,0.0,0.0,2.02040815353394,0.0
InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,10.1817407608032,0.5,1.36988174915314,1.7990380525589,0.0,0.237170830368996,1.29109275341034,2.13768196105957,0.290184408426285,0.0,0.0,0.333333343267441,1.41240847110748,0.0,-0.211660414934158,22.3966674804688,0.0,0.0,0.333333343267441,0.90626209974289,0.803482115268707,0.0710713490843773,18.0557765960693,1.0,779.049987792969,0.160761013627052,21.3818340301514,0.0193056203424931,79.4800033569336,2.98176050186157,0.0,22.5236263275146,0.00876501575112343,0.0,23.3926792144775,6.47750854492188,1.0,0.0,6.1875,0.0
InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,13.4432649612427,0.0,2.43861675262451,1.76291561126709,0.144337564706802,0.780330061912537,5.42511558532715,8.42952251434326,0.293895304203033,0.0,0.301031023263931,0.5,6.38297939300537,0.0,-0.158580452203751,30.5519638061523,0.0559016987681389,14.3924131393433,1.53261888027191,4.49433612823486,0.721796274185181,0.000962500867899507,31.7079105377197,14.4207906723022,1387.06005859375,3.16883969306946,44.6260566711426,0.0097903711721301,,1.26491105556488,0.163624063134193,44.4106216430664,0.0326140969991684,0.0,40.0688934326172,7.2664361000061,0.0,0.0,3.92561984062195,0.0
InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,14.5876550674438,0.0,2.99182367324829,2.80291223526001,0.161900758743286,2.90385413169861,10.2446041107178,9.79196166992188,0.342368513345718,8.0,2.45943522453308,0.0,7.46047782897949,0.0,-0.0140093760564923,79.7020263671875,0.151484087109566,0.0,7.24288654327393,5.9508228302002,0.660622954368591,-0.11138341575861,35.613899230957,3.14734530448914,370.079986572266,4.23353624343872,79.8440246582031,-0.0686454325914383,0.0,0.0,2.47151970863342,159.398941040039,-0.0426623672246933,0.0,124.881561279297,3.17896270751953,0.0,0.0,0.998959422111511,0.0
InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,10.6995363235474,0.0,3.46349477767944,2.35380864143372,0.0641500279307365,0.103087343275547,1.9916273355484,3.29388976097107,0.436678647994995,3.0,0.615596115589142,0.0,2.54415130615234,2.0,-0.261816471815109,47.1749382019043,0.0279508493840694,3.96540641784668,4.24264049530029,1.84061539173126,0.824535429477692,0.110318750143051,27.6350154876709,6.87156677246094,201.070007324219,0.98825889825821,75.3890151977539,0.0260087978094816,62.6800003051758,0.0,0.171335071325302,42.1041107177734,-0.228164657950401,0.0,39.1493873596191,4.34911251068115,0.0,0.0,2.48828125,0.25
InChI%3D1S%2FC6H10O%2Fc7-6-4-2-1-3-5-6%2Fh1-5H2,4.44378232955933,0.0,0.102062076330185,0.288675129413605,0.0,0.0,0.144337564706802,1.4112309217453,0.119860500097275,0.0,0.102062076330185,0.0,0.946114242076874,1.0,-0.0240863692015409,7.77446889877319,0.0,6.08364343643188,0.0,0.632392168045044,0.321160882711411,-0.0319590643048286,7.33209180831909,3.04182171821594,247.009994506836,0.0721687823534012,8.66418361663818,-0.00359773938544095,17.0699996948242,0.0,0.0360843911767006,5.66418409347534,-0.000287080794805661,0.0,1.33209192752838,2.34375,0.0,0.0,1.5,0.0
InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,12.2043514251709,0.0,0.695698022842407,1.52712869644165,0.0,0.213764876127243,1.61544716358185,3.83358073234558,0.331310391426086,1.0,0.301031023263931,0.5,2.68179655075073,0.0,-0.172481164336205,32.7092437744141,0.0,14.0052347183228,3.5395290851593,1.79920256137848,0.71866762638092,0.098351038992405,27.5303554534912,18.0313930511475,834.049987792969,0.89597338438034,40.7556800842285,-0.173962950706482,,0.0,0.0793963372707367,47.6760749816895,0.163497358560562,0.0,50.4690246582031,7.2664361000061,1.0,0.0,3.44047069549561,0.0
InChI%3D1S%2FC15H16Cl3N3O2%2Fc1-2-4-20%2815%2822%2921-5-3-19-10-21%296-7-23-14-12%2817%298-11%2816%299-13%2814%2918%2Fh3%2C5%2C8-10H%2C2%2C4%2C6-7H2%2C1H3,14.9575386047363,0.200000002980232,0.81125545501709,1.42194581031799,0.144337564706802,0.103894390165806,1.40104818344116,3.99408674240112,0.550151169300079,3.0,0.337396234273911,0.0,3.08331823348999,1.0,-0.374109864234924,48.767162322998,0.0527046285569668,8.35640335083008,3.51675915718079,1.4424055814743,0.845750093460083,0.164148956537247,32.1809692382812,10.7220325469971,1258.07995605469,0.88371878862381,47.1983489990234,-0.0434444472193718,,0.705183923244476,0.101916909217834,53.1175231933594,-0.139303356409073,0.0,67.4676971435547,9.474609375,0.0,0.0,5.5,0.0
InChI%3D1S%2FC22H17N3O5%2Fc1-27-13-17%2822%2826%2928-2%2916-8-4-6-10-19%2816%2930-21-11-20%2824-14-25-21%2929-18-9-5-3-7-15%2818%2912-23%2Fh3-11%2C13-14H%2C1-2H3,16.233736038208,0.918299555778503,0.481433391571045,1.41611611843109,0.0,0.0668821558356285,1.00851500034332,3.87170839309692,0.930115342140198,0.0,0.34274035692215,0.5,2.53530478477478,1.0,-0.572204411029816,34.9523086547852,0.0,12.8536071777344,7.73351860046387,1.62496542930603,0.839248418807983,0.297173351049423,35.8197555541992,22.1577701568604,1531.07995605469,0.768447875976562,47.7287712097168,-0.53482460975647,103.559997558594,2.72532725334167,0.0640665143728256,52.6426734924316,0.445042312145233,0.0,54.3018379211426,12.8888893127441,0.0,1.0626585483551,6.99768590927124,0.0
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InChI%3D1S%2FC6H3Cl3N2O2%2Fc7-1-3%2810%292%288%295%289%2911-4%281%296%2812%2913%2Fh%28H2%2C10%2C11%29%28H%2C12%2C13%29,8.28170585632324,0.0,0.58396053314209,1.28246867656708,0.0,0.19560481607914,1.38045263290405,2.40994381904602,0.413994669914246,3.0,0.207632824778557,0.0,1.26207494735718,1.0,-0.145025447010994,38.4071731567383,0.0,0.0,8.09800910949707,0.694724321365356,0.517884075641632,-0.121415629982948,20.017951965332,0.0,100.069999694824,0.287960469722748,33.4705390930176,0.113941840827465,,0.0,0.0625963509082794,50.5102043151855,-0.100691109895706,0.0,40.6804885864258,4.02216053009033,1.0,0.0,2.08333325386047,0.5
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InChI%3D1S%2FC14H7ClF3NO5.Na%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%3B%2Fh1-6H%2C%28H%2C20%2C21%29%3B%2Fq%3B%2B1%2Fp-1,,0.730296730995178,,,,,,,0.74937242269516,1.0,,0.0,,3.0,-0.358416616916656,44.1150054931641,,4.52188587188721,6.48384094238281,,0.483642786741257,0.099127359688282,31.2985782623291,14.4383792877197,361.109985351562,,51.6930084228516,0.020768828690052,83.5,0.0,,52.8098297119141,-0.434852689504623,0.0,49.9362373352051,9.27392292022705,0.0,0.0,6.0,1.62865054607391
InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,11.2944574356079,0.0,0.707448959350586,2.36467933654785,0.0,0.168842926621437,1.52401638031006,3.57219219207764,0.594916343688965,1.0,0.272249013185501,0.333333343267441,2.26736545562744,1.0,-0.272082686424255,34.0733184814453,0.0,3.92513632774353,3.92513632774353,1.37162125110626,0.729749619960785,-0.108447074890137,26.2200984954834,8.69380855560303,776.080017089844,0.754760503768921,43.5361862182617,0.0903846770524979,,1.22089838981628,0.0933028012514114,48.9999122619629,-0.00165700307115912,0.0,40.5771141052246,6.40582704544067,0.0,0.0,3.62130188941956,0.0
InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,14.0835390090942,0.0,0.899398744106293,1.66026616096497,0.246399641036987,0.100940354168415,1.63130581378937,4.4887170791626,0.54921168088913,2.0,0.523883938789368,0.5,3.46676063537598,0.0,-0.318835407495499,40.0544090270996,0.0899223908782005,8.59684944152832,2.18224716186523,2.03283381462097,0.835591912269592,-0.0384028926491737,30.4227561950684,11.1509618759155,1563.06994628906,1.43963015079498,46.2907791137695,0.102309867739677,,0.689297556877136,0.173508182168007,45.3567276000977,-0.000936301541514695,0.0,59.1927146911621,7.2664361000061,0.0,0.5,3.75308632850647,0.0
InChI%3D1S%2FC17H16Cl2O3%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%2C1-2H3,13.7276496887207,0.81649661064148,1.05220520496368,2.07462286949158,0.0,0.145252838730812,1.61715066432953,3.66609668731689,0.423472315073013,2.0,0.25,0.0,2.33588099479675,1.0,-0.185796201229095,39.7489128112793,0.0,8.69190216064453,3.91424512863159,1.64509081840515,0.689756155014038,-0.103609539568424,28.2318420410156,15.5898456573486,1059.05004882812,0.989488005638123,43.906063079834,0.134018659591675,46.5299987792969,2.92173647880554,0.0907718539237976,48.3447151184082,0.0234984494745731,0.0,43.8848533630371,7.71349859237671,1.0,0.0,4.30839014053345,0.333333343267441
InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,11.9580812454224,0.25,0.403632521629333,0.816229462623596,0.0,0.088229551911354,1.07702970504761,3.13706588745117,0.433464467525482,,0.135508760809898,0.0,2.1685688495636,,-0.272866606712341,27.6216793060303,0.0,6.41050004959106,3.30192732810974,1.4793416261673,0.687803566455841,0.0924912318587303,21.446569442749,11.7720756530762,1138.0400390625,0.801738023757935,26.8893165588379,-0.09268007427454,29.5400009155273,3.27953839302063,0.0447789765894413,35.5335540771484,0.0607315376400948,,36.8369598388672,8.22684288024902,,0.0,3.99583768844604,0.0
InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,11.4706544876099,0.0,1.73357236385345,2.44306230545044,0.487938940525055,0.511588871479034,3.17748928070068,4.51534080505371,0.344547629356384,2.0,2.47626256942749,0.0,3.02415728569031,2.0,-0.163417145609856,35.3344345092773,0.425698399543762,1.79389321804047,3.78929138183594,1.74781429767609,0.814193427562714,0.133929923176765,25.0662136077881,8.43566703796387,655.049987792969,1.05126416683197,41.242805480957,-0.233697444200516,,2.58640933036804,0.951298296451569,42.958797454834,0.173172414302826,0.0,43.4339790344238,3.76470589637756,0.0,0.0,1.59933364391327,0.25
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,13.3240051269531,0.0,2.70293641090393,2.61046195030212,0.179558381438255,2.69271945953369,9.21094512939453,8.60579872131348,0.302197933197021,7.0,2.36799788475037,0.0,6.59653854370117,0.0,-0.00938520021736622,70.9892730712891,0.137066692113876,1.0,5.08567523956299,4.82770586013794,0.636049687862396,-0.0841009095311165,32.6621627807617,4.47979211807251,304.070007324219,3.05369520187378,73.9405517578125,-0.153267174959183,0.0,0.0,2.18948459625244,144.78271484375,0.0142642995342612,0.0,118.978088378906,2.93877553939819,0.0,0.0,0.900890529155731,0.0
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%29,8.84089851379395,0.666666686534882,0.582126975059509,1.26007962226868,0.0,0.0600924119353294,0.849579513072968,2.07590556144714,0.414854943752289,2.0,0.184195280075073,0.0,1.26468169689178,1.0,-0.15866807103157,31.7489147186279,0.0,1.65096366405487,3.87917613983154,0.750403881072998,0.788129925727844,-0.177628308534622,19.2318420410156,6.58555555343628,302.049987792969,0.359954923391342,29.5739707946777,0.185659170150757,46.5299987792969,1.85053586959839,0.0643754005432129,31.6162414550781,-0.0368339642882347,0.0,27.5642414093018,5.18559551239014,1.0,0.0,3.59183669090271,0.5
InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,5.68328142166138,0.0,0.335410207509995,0.81649661064148,0.0,0.0,0.167705103754997,0.522910177707672,0.127752795815468,0.0,0.0,1.0,0.230205103754997,0.0,-0.081574983894825,21.6954574584961,0.0,0.0,0.333333343267441,0.211977556347847,0.659779369831085,-0.00648657139390707,11.3642997741699,0.0,113.059997558594,0.0,17.5062026977539,0.0625286996364594,149.360000610352,0.0,0.0,9.94690418243408,-0.0573898293077946,0.0,7.67194080352783,3.9375,0.0,0.0,7.19999980926514,0.0
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%2C1-14H3,41.5266075134277,7.85780143737793,3.93277454376221,7.14507865905762,0.0,0.69092470407486,7.03544282913208,14.0400400161743,2.41405749320984,0.0,0.620830178260803,0.0,10.3356018066406,3.0,-1.02771043777466,79.5259628295898,0.0,7.85652256011963,0.0,6.7848014831543,0.94813311100006,-0.511655390262604,78.1329498291016,33.2530250549316,18210.1796875,4.0680136680603,120.710205078125,0.242509827017784,,35.9142837524414,0.257648050785065,148.128128051758,0.259362131357193,0.0,161.290588378906,25.0956726074219,5.0,4.57831048965454,14.5880489349365,2.57018876075745
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%2C1-2H3,10.6406850814819,1.06904494762421,0.231216385960579,0.804737865924835,0.0,0.0246471762657166,0.430390179157257,2.08288264274597,0.642045915126801,0.0,0.096225045621395,0.0,1.1821516752243,2.0,-0.395910680294037,21.4578647613525,0.0,4.98904466629028,2.40685200691223,0.748760044574738,0.66638320684433,0.0619498901069164,20.3249225616455,9.0792064666748,919.049987792969,0.382964849472046,26.0400447845459,0.0142170591279864,,1.29867160320282,0.0215165745466948,27.7602214813232,0.10186567902565,0.0,23.9298534393311,8.99173545837402,0.0,0.142857149243355,5.68047332763672,0.142857149243355
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%29,7.6180419921875,0.0,0.436728298664093,1.0157356262207,0.0,0.0448895953595638,0.62560361623764,1.93553447723389,0.36295560002327,0.0,0.344829142093658,1.5,1.18822312355042,0.0,-0.150970920920372,16.1599273681641,0.0,0.819827675819397,4.38093566894531,0.659703195095062,0.869781076908112,0.119083762168884,16.4956665039062,4.89979791641235,547.059997558594,0.368951231241226,20.9632377624512,-0.367018163204193,,0.0,0.0930871739983559,21.6589641571045,0.246673852205276,0.0,21.0708179473877,4.24489784240723,0.0,0.0,2.53439998626709,0.0
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%2C1-9H3,33.7061424255371,1.70726346969604,2.58977150917053,3.81543040275574,0.174792468547821,0.661710023880005,6.30499792098999,14.7712125778198,1.50054204463959,0.0,1.15940546989441,0.0,12.1254825592041,2.0,-0.788875102996826,59.330207824707,0.174792468547821,13.6295986175537,34.8324012756348,8.87255191802979,0.903955280780792,-0.119252011179924,62.8120269775391,47.6883773803711,13732.099609375,6.41000366210938,92.1873321533203,0.304907441139221,,21.8418560028076,0.919857561588287,109.175727844238,-0.143466517329216,0.0,117.448631286621,18.5077667236328,0.0,2.69164729118347,9.10374546051025,0.16666667163372
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%2C1-4H3,15.5228118896484,0.534522473812103,2.06621527671814,2.71531772613525,0.910683631896973,1.00335776805878,4.26772594451904,5.60309886932373,0.502260327339172,0.0,1.34208381175995,0.0,3.1741464138031,1.0,-0.24014288187027,28.6833953857422,0.866025388240814,12.5511426925659,4.77054214477539,1.51287472248077,0.838621973991394,-0.0226655192673206,29.8266448974609,15.3599691390991,1951.0400390625,0.737823605537415,42.5973892211914,0.0870278626680374,59.3199996948242,4.86576175689697,0.560620844364166,42.3726615905762,-0.17551426589489,0.0,40.4799346923828,8.16326522827148,0.0,0.200000002980232,4.37950420379639,0.0
InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,6.44705104827881,0.0,0.389826834201813,0.607487261295319,0.0,0.0818317085504532,0.75816535949707,1.7045065164566,0.156838670372963,2.0,0.184195280075073,0.0,1.08658933639526,0.0,-0.0218074358999729,25.7854957580566,0.0,2.94168281555176,2.38110160827637,0.433317959308624,0.661681890487671,-0.0151198050007224,14.0696601867676,6.4474196434021,79.0299987792969,0.216540738940239,20.9731349945068,-0.108632676303387,23.7900009155273,0.0,0.0665826052427292,25.0427951812744,0.0678894370794296,0.0,24.8331432342529,3.40828394889832,0.0,0.0,1.75,0.0
InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,13.4745693206787,0.0,2.75688409805298,2.68646693229675,0.279751896858215,2.70829272270203,9.48432064056396,9.41585636138916,0.254131346940994,6.0,2.74808025360107,0.0,7.61427307128906,0.0,-0.00357348960824311,64.2765197753906,0.230051502585411,1.88988161087036,7.38313722610474,5.89081382751465,0.618587136268616,-0.103815689682961,32.7104225158691,7.7707200050354,535.059997558594,4.16053533554077,74.0370788574219,-0.12751305103302,0.0,0.0,2.54049110412598,139.927490234375,0.0828616917133331,0.0,113.313598632812,2.86127543449402,0.0,0.0,0.855424344539642,0.0
InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,9.48421573638916,0.0,0.875813603401184,1.24401688575745,0.096225045621395,0.0916666686534882,1.4838535785675,4.03639268875122,0.312437683343887,0.0,0.584163963794708,0.333333343267441,3.20356154441833,1.0,-0.164254426956177,28.7499504089355,0.1875,1.65096366405487,5.77347040176392,2.00973010063171,0.865489184856415,-0.00729036005213857,24.6759738922119,7.05972480773926,319.049987792969,1.21293890476227,44.8041610717773,-0.105811543762684,,1.62648916244507,0.280443072319031,31.5877819061279,0.178751662373543,0.0,24.2846279144287,3.78559994697571,0.0,0.0,1.8512396812439,0.0
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,5.6391658782959,0.0,2.5250928401947,0.577350258827209,0.0,0.0,0.0,0.0,0.113729648292065,1.0,0.0,0.0,0.0,0.0,-0.084744393825531,98.2289352416992,0.0,0.0,0.0,0.0,0.645112633705139,0.0278795715421438,16.2570877075195,0.0,4.03000020980835,0.0,83.5319900512695,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,,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%29,9.39012813568115,0.0,0.533665716648102,1.10517168045044,0.0,0.0,0.485017627477646,1.68543088436127,0.360783010721207,1.0,0.164266422390938,4.0612621307373,1.23819923400879,0.0,-0.337742358446121,23.5126934051514,0.0,0.0,2.38110160827637,0.682373344898224,0.955756723880768,0.359437346458435,17.6135902404785,1.07456994056702,718.059997558594,0.463609933853149,25.9030170440674,-0.39618182182312,,3.46729731559753,0.0365953594446182,21.7315120697021,0.28693875670433,0.0,25.4038944244385,5.77777767181396,0.0,0.0,4.3878116607666,0.0
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%2C1-2H3,13.9143295288086,0.0,2.2430944442749,2.20383214950562,0.0,0.326477825641632,2.23351287841797,3.88025116920471,0.43133157491684,3.0,0.214076176285744,0.0,2.91906452178955,0.0,-0.241818204522133,45.687198638916,0.0,8.69190216064453,3.34162521362305,1.80698800086975,0.728869140148163,-0.00276222778484225,29.1835803985596,15.6241292953491,949.049987792969,0.958912312984467,61.3218421936035,0.0342177674174309,18.4599990844727,1.8851683139801,0.054755475372076,45.0387916564941,0.0553606562316418,0.0,56.085033416748,7.51300716400146,0.0,0.100000001490116,4.48753452301025,0.0
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%2C1H2,13.8828172683716,0.0,2.91401886940002,2.89746475219727,0.319035589694977,2.77244281768799,9.88798713684082,10.0797109603882,0.419459044933319,6.0,3.69101715087891,0.0,8.34370040893555,0.0,-0.074646882712841,66.0509872436523,0.275412440299988,0.0,12.9486093521118,6.72481441497803,0.670565843582153,-0.100369319319725,35.3746070861816,4.0,619.070007324219,5.05574607849121,76.7012634277344,-0.0783612951636314,12.5299997329712,0.0,3.18710446357727,143.923767089844,0.0778457894921303,0.0,115.977783203125,2.68698358535767,0.0,0.0,0.79778391122818,0.0
InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,6.25521373748779,0.0,2.20710682868958,1.56066012382507,0.0,0.0,1.06066012382507,1.46155202388763,0.164992839097977,1.0,0.0,0.0,1.20267558097839,0.0,-0.106648869812489,15.0727415084839,0.0,1.0,0.0,0.0,0.60404109954834,-0.0220172274857759,8.6164779663086,0.0,319.019989013672,0.0,10.1179227828979,0.0825010687112808,0.0,0.0,0.0,6.44227266311646,-0.0363313965499401,0.0,8.85521221160889,2.34375,0.0,0.0,6.0,0.0
InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,8.529953956604,0.0,0.223606795072556,0.402368932962418,0.0,0.0559016987681389,0.577858865261078,2.9258987903595,0.208221346139908,0.0,0.0,0.0,2.08011984825134,1.0,-0.177005678415298,19.2622108459473,0.0,8.68816184997559,0.0,1.43685436248779,0.770615994930267,0.144118443131447,16.1702175140381,2.55709981918335,709.030029296875,0.983522832393646,21.2254848480225,-0.0687424167990685,,0.333333343267441,0.0,20.8344020843506,-0.00669821258634329,0.0,14.5020313262939,5.61224508285522,0.0,0.0,3.515625,0.0
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%29,15.1410646438599,0.75,1.21936345100403,1.83119428157806,0.117851130664349,0.237589150667191,2.90659403800964,5.20592308044434,0.602609217166901,0.0,0.367546856403351,0.333333343267441,3.02591371536255,1.0,-0.282973170280457,27.8178520202637,0.0481125228106976,3.34538722038269,5.9316611289978,1.62491834163666,0.776298820972443,0.0534510537981987,28.0445728302002,9.95123195648193,2257.06005859375,0.915609657764435,39.2625007629395,-0.342015713453293,,5.83828783035278,0.113803200423717,44.0101127624512,0.544021427631378,0.0,46.190746307373,9.08734703063965,0.0,0.57235711812973,4.60117721557617,0.0
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%2C1-3H3,15.6354246139526,0.400000005960464,0.999350070953369,1.24198162555695,0.0,0.0581814795732498,1.61959934234619,5.01460123062134,0.419388145208359,1.0,0.182469829916954,0.0,3.84466648101807,2.0,-0.0960025191307068,39.5239028930664,0.0,5.75488233566284,6.38240623474121,2.14187836647034,0.824467360973358,-0.0349220894277096,30.0072345733643,13.1906394958496,1895.06005859375,1.45473980903625,38.4522018432617,-0.184261217713356,80.6999969482422,3.93523001670837,0.0730204954743385,39.2750930786133,0.00995975360274315,0.0,45.6403388977051,11.5362663269043,0.0,0.0,7.18367338180542,0.25
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%2C2-4H3,15.0770893096924,1.10520946979523,1.65282416343689,2.33649563789368,0.0,0.277777791023254,1.88816690444946,4.49201726913452,0.485722661018372,0.0,0.218443363904953,0.0,3.08753371238708,1.0,-0.362083852291107,33.2256278991699,0.0,10.4750785827637,2.10257887840271,2.13424253463745,0.634081661701202,0.186341911554337,33.9975662231445,12.3311290740967,2049.05004882812,1.12639367580414,41.987621307373,-0.0424199961125851,63.9700012207031,2.88597559928894,0.0932705029845238,42.4368362426758,-0.119259305298328,0.0,40.8866729736328,9.62975788116455,0.0,0.965489387512207,6.68244552612305,0.0
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%2C1-3H3,14.8877849578857,0.759835660457611,1.42041003704071,2.05425262451172,0.0,0.147585853934288,2.48740100860596,5.73694658279419,0.690035998821259,1.0,0.335741549730301,0.0,4.12018251419067,1.0,-0.507993102073669,45.3632659912109,0.0,2.67153358459473,7.13593721389771,1.95054578781128,0.853837668895721,0.295601844787598,40.1349906921387,8.54165935516357,1059.07995605469,1.23035418987274,55.0638046264648,-0.150184988975525,,3.42695283889771,0.0788334086537361,61.4093551635742,0.0664825364947319,1.0,52.1640510559082,7.71349859237671,0.0,1.85314404964447,4.30839014053345,0.0
InChI%3D1S%2FC18H16ClNO5%2Fc1-3-22-17%2821%2911%282%2923-13-5-7-14%288-6-13%2924-18-20-15-9-4-12%2819%2910-16%2815%2925-18%2Fh4-11H%2C3H2%2C1-2H3,3.26778674125671,0.854574024677277,0.0,0.0,0.0,0.0,0.0,0.321428567171097,0.81884217262268,1.0,0.0,0.0,0.0,1.0,-0.504295825958252,36.9450874328613,0.0,5.89623022079468,6.3105092048645,0.0,0.948027074337006,0.0549070164561272,32.2729339599609,15.9666213989258,1336.06994628906,0.0,47.5447273254395,0.113902553915977,0.0,2.53746485710144,0.0,44.9360733032227,-0.0925586894154549,0.0,39.0352897644043,9.27392292022705,0.0,1.18558597564697,5.48960304260254,0.0
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%2C1-3H3,13.0224313735962,0.0,1.00248289108276,1.31061720848083,0.0,0.319504827260971,2.30971956253052,4.99063062667847,0.172241374850273,0.0,0.374451249837875,0.0,3.50111675262451,0.0,-0.105069108307362,26.847728729248,0.0,10.9025850296021,4.25141477584839,2.78763628005981,0.820053517818451,-0.0434490218758583,26.3366813659668,15.4046936035156,1384.03002929688,1.88708662986755,38.8424377441406,0.114865086972713,,3.70326042175293,0.196149662137032,42.9835205078125,-0.0619923993945122,0.0,35.0064659118652,6.40582704544067,0.0,0.0,3.12244892120361,0.0
InChI%3D1S%2FC28H31N2O3%2Fc1-6-29-23-15-25-21%2813-17%2823%294%2927%2819-11-9-10-12-20%2819%2928%2831%2932-8-3%2922-14-18%285%2924%2830-7-2%2916-26%2822%2933-25%2Fh9-16%2C29-30H%2C6-8H2%2C1-5H3,20.0422172546387,0.534522473812103,0.98686808347702,2.02921557426453,0.0,0.221201434731483,2.23819994926453,6.05711126327515,0.49361190199852,0.0,0.583110213279724,0.125,4.57508230209351,1.0,-0.286703169345856,36.043384552002,0.0,10.734148979187,21.5527992248535,3.44843506813049,0.703407526016235,0.0766535773873329,38.3251991271973,33.7646026611328,3568.05004882812,2.15418767929077,55.0962257385254,-0.0742662027478218,,10.6930046081543,0.174879387021065,64.3180313110352,0.14710733294487,0.0,67.7602233886719,11.8231449127197,0.0,0.142857149243355,5.55555534362793,0.0
InChI%3D1S%2FC10H15O3PS2%2Fc1-8-7-9%285-6-10%288%2916-4%2913-14%2815%2C11-2%2912-3%2Fh5-7H%2C1-4H3,12.2479257583618,0.0,1.30202662944794,1.53326976299286,0.0,0.102062076330185,2.65207195281982,5.3755087852478,0.433395177125931,0.0,0.164266422390938,0.0,2.69900560379028,0.0,-0.390625298023224,36.2293281555176,0.0,1.65096366405487,1.65096366405487,1.41643667221069,0.878511011600494,0.355043709278107,33.5265502929688,5.85380077362061,721.059997558594,0.955671787261963,40.7328796386719,-0.244541853666306,94.8899993896484,3.31403422355652,0.0633399710059166,38.8331260681152,0.0252142790704966,1.0,28.1595859527588,6.07438039779663,0.0,1.5,3.76923084259033,0.0
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,3.62589764595032,0.333333343267441,0.0680413842201233,0.20412415266037,0.144337564706802,0.0,0.106345199048519,0.659336924552917,0.315179973840714,0.0,0.102062076330185,0.0,0.358319312334061,1.0,-0.123790875077248,8.54893779754639,0.039283711463213,3.30192732810974,0.0,0.084078885614872,,-0.113162949681282,7.99627590179443,2.82842707633972,79.0199966430664,0.0185185186564922,9.32836818695068,0.13036136329174,30.2099990844727,0.0,0.00925925932824612,5.10656118392944,-0.0509975180029869,0.0,2.66418385505676,2.34375,0.0,0.0,1.1851851940155,0.0
InChI%3D1S%2FC10H5Cl7O%2Fc11-3-1-2%284-5%283%2918-4%299%2815%297%2813%296%2812%298%281%2C14%2910%289%2C16%2917%2Fh1-5H,13.7322540283203,0.0,2.86007118225098,2.81774926185608,0.226050779223442,2.7668342590332,9.6491298675537,9.29954814910889,0.476218432188034,7.0,3.53014969825745,0.0,7.39456701278687,0.0,-0.0604964196681976,72.7637405395508,0.182427614927292,0.0,10.3828754425049,5.76122808456421,0.524101436138153,-0.0944367721676826,35.3263473510742,0.0,370.079986572266,3.93559432029724,76.604736328125,-0.0868241041898727,,0.0,2.98768639564514,151.378875732422,-0.169190511107445,0.0,126.906349182129,2.72000002861023,0.0,0.0,0.83044981956482,0.0
InChI%3D1S%2FC9H14O%2Fc1-7-4-8%2810%296-9%282%2C3%295-7%2Fh4H%2C5-6H2%2C1-3H3,6.8998122215271,0.0,1.49456429481506,1.78445708751678,0.0,0.0,1.14101088047028,1.81756365299225,0.124263778328896,0.0,0.235702261328697,0.0,1.66589295864105,1.0,-0.0354303121566772,10.7744693756104,0.0,1.5,0.5,0.580510377883911,0.639502584934235,-0.0288949124515057,10.3320922851562,4.1601676940918,486.010009765625,0.415213376283646,15.6641836166382,0.0151210743933916,17.0699996948242,2.40187382698059,0.122984565794468,11.6641836166382,-0.0129277408123016,0.0,10.3283681869507,2.55999994277954,0.0,0.0,2.28571438789368,0.0
InChI%3D1S%2FC7H9NO%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5H%2C8H2%2C1H3,5.29499959945679,0.0,0.164266422390938,0.492799282073975,0.0,0.0,0.257719904184341,1.11580193042755,0.165842816233635,0.0,0.142258897423744,0.0,0.603910386562347,0.0,-0.0894230082631111,10.1344566345215,0.0,3.30192732810974,0.333333343267441,0.368831038475037,0.796020925045013,0.00474289432168007,9.8303689956665,5.65685415267944,252.020004272461,0.133322894573212,11.9965543746948,0.000949233944993466,35.25,0.63245552778244,0.027377737686038,9.99655437469482,-0.0266120228916407,0.0,4.49827718734741,3.23966932296753,0.0,0.0,2.0,0.0
InChI%3D1S%2FC8H18NO4PS2%2Fc1-9-8%2810%294-5-15-6-7-16-14%2811%2C12-2%2913-3%2Fh4-7H2%2C1-3H3%2C%28H%2C9%2C10%29,11.568244934082,0.942809045314789,0.527374505996704,1.215451836586,0.0,0.0,1.0506591796875,4.6453914642334,0.619730472564697,0.0,0.0,0.0,3.03185987472534,1.0,-0.526826977729797,37.3637847900391,0.0,2.94168281555176,0.0,2.16668128967285,0.745686650276184,0.434124976396561,34.5287055969238,1.59054148197174,849.080017089844,1.51986491680145,38.7902221679688,-0.296094715595245,128.529998779297,0.550321221351624,0.0,33.8709602355957,0.043993778526783,1.0,26.2208728790283,9.0740737915039,1.0,0.5,7.86419773101807,0.111111111938953
InChI%3D1S%2FC39H42N3O6S2%2Fc1-5-41%2827-29-9-7-11-37%2825-29%2949%2843%2C44%2945%2935-21-15-32%2816-22-35%2939%2831-13-19-34%2820-14-31%2940%283%294%2933-17-23-36%2824-18-33%2942%286-2%2928-30-10-8-12-38%2826-30%2950%2846%2C47%2948%2Fh7-26H%2C5-6%2C27-28H2%2C1-4H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,29.5560646057129,0.0,2.14458537101746,5.20675182342529,0.0,0.376815944910049,3.86987400054932,9.73105144500732,0.655428171157837,0.0,0.489859610795975,0.0,6.65281009674072,4.0,-0.405217409133911,67.9822845458984,0.0,0.0,9.47722816467285,4.62295722961426,0.910286664962769,0.0900684148073196,74.1736373901367,47.9925193786621,6959.10986328125,2.68895220756531,92.9803619384766,0.00338905141688883,135.220001220703,5.55773210525513,0.170461356639862,95.3260955810547,0.018142132088542,0.0,93.827537536621,18.5562133789062,2.0,0.0,11.2753019332886,1.77920365333557
InChI%3D1S%2FC5H12NO4P%2Fc1-11%289%2C10%293-2-4%286%295%287%298%2Fh4H%2C2-3%2C6H2%2C1H3%2C%28H%2C7%2C8%29%28H%2C9%2C10%29,6.45099401473999,0.0,0.78572165966034,2.12969565391541,0.0,0.0215165745466948,0.600189387798309,1.44459998607635,0.424832373857498,0.0,0.0,0.0,0.691696107387543,2.0,-0.145805135369301,20.1082782745361,0.0,1.0,1.0,0.470166146755219,0.789213120937347,-0.0699492841959,18.8585510253906,2.14913988113403,374.059997558594,0.153764322400093,19.4526996612549,0.0819326117634773,110.430000305176,0.447213590145111,0.0,14.1803245544434,-0.0518928803503513,1.0,11.9146118164062,4.13265323638916,2.0,0.0,6.40000009536743,1.44224953651428
InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%293-1-4-5%282%283%297-6%281%2919-7%2911%289%2C16%2912%2817%2C18%2910%284%2C8%2915%2Fh1-8H,13.8304109573364,0.0,3.49854326248169,3.24059462547302,0.332731068134308,3.65404272079468,12.5450944900513,11.8798761367798,0.448498070240021,6.0,5.06830549240112,0.0,10.7377500534058,0.0,-0.0744523406028748,66.0509872436523,0.299524575471878,0.0,15.1073951721191,9.60616397857666,,-0.0909023880958557,36.3746070861816,0.0,682.070007324219,8.11858654022217,83.6529998779297,-0.083433449268341,,0.0,4.93665933609009,157.730728149414,0.00487554026767612,0.0,121.165084838867,2.16659736633301,0.0,0.0,0.556454539299011,0.0
InChI%3D1S%2FC9H7NO%2Fc11-8-5-1-3-7-4-2-6-10-9%287%298%2Fh1-6%2C11H,5.85852861404419,0.0,0.203784748911858,0.538451671600342,0.0,0.0330676548182964,0.427669137716293,1.6114194393158,0.139180034399033,0.0,0.27130451798439,0.0,1.08810913562775,0.0,-0.0531811341643333,12.1344566345215,0.0,6.28816270828247,2.38110160827637,0.688445866107941,0.828343331813812,-0.05316162109375,12.6644620895386,8.30252838134766,251.020004272461,0.288767278194427,17.1627388000488,0.0537345707416534,,0.0,0.0585863515734673,16.7162055969238,-0.0138701153919101,0.0,10.1624612808228,3.1640625,1.0,0.0,1.451247215271,0.0
InChI%3D1S%2FC20H32N2O3S%2Fc1-6-8-13-22%2814-9-7-2%2926-21%285%2919%2823%2924-17-12-10-11-16-15-20%283%2C4%2925-18%2816%2917%2Fh10-12H%2C6-9%2C13-15H2%2C1-5H3,17.5257148742676,0.63245552778244,1.64336168766022,2.35205149650574,0.0833333358168602,0.0785050094127655,1.98592889308929,5.25954675674438,0.504750072956085,0.0,0.58547580242157,0.0,3.76683783531189,1.0,-0.359530836343765,35.1711349487305,0.0360843911767006,9.3908166885376,3.14734530448914,2.75987672805786,0.907467007637024,0.168061748147011,33.5521278381348,8.84151935577393,2831.06005859375,1.45630633831024,48.5775451660156,-0.08365797996521,,3.66860318183899,0.190714806318283,48.7147789001465,0.001594407716766,0.0,44.4380416870117,10.518627166748,0.0,0.333333343267441,6.84297513961792,0.0
InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,14.9741163253784,0.0,0.321975260972977,0.666666686534882,0.117851130664349,0.0555555559694767,0.736499011516571,3.85796165466309,0.837394177913666,0.0,0.312285453081131,0.0,2.53094530105591,0.0,-0.519023835659027,27.8723449707031,0.0294627826660872,14.9108333587646,3.30192732810974,1.64000129699707,0.788705110549927,-0.0902837142348289,28.3209190368652,11.9529457092285,2473.05004882812,0.97466778755188,34.0953903198242,0.398305952548981,46.1500015258789,1.04504311084747,0.0733043998479843,32.8735809326172,-0.283496201038361,0.0,30.9851036071777,12.3688888549805,0.0,1.78301441669464,7.42439746856689,0.0
InChI%3D1S%2FC19H26O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh7%2C9%2C14%2C16-17H%2C1%2C8%2C10H2%2C2-6H3,14.232816696167,0.70710676908493,1.81525766849518,2.4996120929718,0.574761152267456,0.311660498380661,2.7825973033905,4.78406667709351,0.401483088731766,0.0,1.58842551708221,0.0,3.14935350418091,2.0,-0.188872843980789,24.3234062194824,0.458260327577591,1.44224953651428,9.35554885864258,2.0194628238678,0.923892080783844,0.0511606745421886,24.3283672332764,9.47784423828125,1939.03002929688,0.970782160758972,34.7670211791992,-0.138853892683983,43.3699989318848,10.9791650772095,0.700114965438843,34.6530113220215,0.122402802109718,0.0,35.4274826049805,6.85714292526245,0.0,0.0,3.75308632850647,0.16666667163372
InChI%3D1S%2FC10H14Cl6N4O2%2Fc11-9%2812%2C13%297%2817-5-21%2919-1-2-20%284-3-19%298%2818-6-22%2910%2814%2C15%2916%2Fh5-8H%2C1-4H2%2C%28H%2C17%2C21%29%28H%2C18%2C22%29,15.6244707107544,0.0,4.0584545135498,3.30108642578125,0.0,0.50311952829361,3.22429609298706,4.21295833587646,0.807415962219238,6.0,0.096225045621395,0.142857149243355,3.29059624671936,0.0,-0.551313102245331,71.2654113769531,0.0,4.58965730667114,0.200000002980232,2.07146501541138,0.763940751552582,-0.0600395575165749,36.0364608764648,4.25379085540771,834.119995117188,0.90849369764328,93.1433334350586,0.464929014444351,,0.0,0.0577350258827209,64.3285522460938,-0.301689743995667,0.0,73.8994979858398,8.203125,2.0,0.0,5.86419773101807,0.090909093618393
InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,16.746898651123,0.571428596973419,3.12832951545715,2.93808770179749,0.0,0.0830857455730438,4.39034080505371,8.74738883972168,0.473808616399765,0.0,0.0510310381650925,0.0,7.94208669662476,2.0,-0.322112530469894,50.4915390014648,0.0,7.54321908950806,0.47247040271759,4.06097221374512,0.689678966999054,0.221353486180305,51.0366020202637,4.20838594436646,1703.08996582031,2.92942762374878,64.7498016357422,-0.109405919909477,140.210006713867,3.37373065948486,0.0278125647455454,57.0192337036133,-0.14921361207962,1.0,61.1504821777344,9.474609375,0.0,0.5,8.08080768585205,0.5
InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,3.47489356994629,0.0,0.454568654298782,0.577350258827209,0.0,0.0,0.0,0.0,0.0571735762059689,2.0,0.0,0.0,0.0,0.0,-0.0317894145846367,19.4255065917969,0.0,0.0,0.0,0.0,0.728919684886932,0.00320262531749904,6.90347480773926,0.0,13.0200004577637,0.0,14.6162281036377,0.0,0.0,1.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,,0.0
InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,18.6067218780518,0.0,5.75434112548828,5.0,0.875,8.13638210296631,23.7589130401611,17.2899150848389,0.602841317653656,12.0,11.3125,0.0,15.9015398025513,0.0,0.102716021239758,114.553039550781,0.941946685314178,0.0,0.0,13.7587175369263,0.577530384063721,-0.126361042261124,49.4208488464355,0.0,214.119995117188,10.7297611236572,133.881103515625,-0.694082379341125,0.0,0.0,13.5892601013184,318.319915771484,0.196705862879753,0.0,321.417358398438,2.33333325386047,0.0,0.0,0.478709995746613,0.0
InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,14.117600440979,0.0,2.46598482131958,0.926776707172394,0.0,0.0,4.35928630828857,8.5757703781128,0.161327794194221,0.0,0.0,0.0,7.20456600189209,1.0,-0.123489819467068,41.8081436157227,0.0,8.99300861358643,0.0,5.49900245666504,0.670413911342621,0.112704828381538,41.0994491577148,0.0,1577.05004882812,4.75669145584106,53.7983322143555,-0.0732213258743286,102.779998779297,0.0,0.0,38.7608604431152,-0.00128925079479814,1.0,38.7608604431152,11.1111106872559,0.0,0.0,9.67901229858398,0.0
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,4.30806064605713,0.5,0.0481125228106976,0.288675129413605,0.0,0.0,0.0680413842201233,0.453263133764267,0.272876739501953,0.0,0.0,0.0,0.201184466481209,1.0,-0.183973640203476,8.54893779754639,0.0,0.333333343267441,0.0,0.0589255653321743,0.811001062393188,0.0750105679035187,6.99627590179443,1.41421353816986,154.020004272461,0.0,7.77074480056763,-0.0217447988688946,26.2999992370605,0.81649661064148,0.0,5.99627590179443,-0.00594064220786095,0.0,3.33209204673767,4.16666650772095,0.0,0.0,3.83999991416931,0.0
InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,2.30864071846008,0.0,0.0,0.0,0.0,0.0,0.0,0.100000001490116,0.19018229842186,0.0,0.0,0.0,0.0,0.0,-0.0475455746054649,5.54893827438354,0.0,1.0,0.0,0.0,0.598984777927399,-0.0950911492109299,3.66418385505676,0.0,69.0199966430664,0.0,2.66418385505676,0.0475455746054649,40.4599990844727,0.0,0.0,1.77446901798248,0.0,0.0,0.0,3.0,2.0,0.0,4.0,0.333333343267441
InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,13.122239112854,0.0,1.19766139984131,2.29106426239014,0.0833333358168602,0.486524313688278,2.66414952278137,4.36907386779785,0.537229537963867,0.0,0.722153306007385,1.14471423625946,2.50796866416931,2.0,-0.279238075017929,26.4033718109131,0.0279508493840694,5.08567523956299,9.74804782867432,1.6502298116684,0.91207218170166,0.00550627941265702,26.99338722229,11.0745363235474,1258.06005859375,0.968025505542755,42.3460502624512,0.0419515334069729,,5.64735412597656,0.170629993081093,46.259937286377,-0.178618982434273,0.0,40.2596130371094,6.71883678436279,1.0,0.0,3.2544379234314,0.650697648525238
InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,11.3483715057373,0.0,0.725150883197784,1.36779630184174,0.0,0.167408898472786,1.4089457988739,3.77502131462097,0.514278054237366,0.0,0.247386604547501,0.0,2.77497601509094,2.0,-0.511246204376221,20.9888896942139,0.0,6.08364343643188,2.67269611358643,1.87325382232666,0.874869048595428,0.637030243873596,21.4922218322754,5.90705013275146,1375.06005859375,0.83457738161087,31.3461742401123,-0.697890937328339,,3.53277564048767,0.0866507217288017,34.9836082458496,0.460870683193207,0.0,33.5076141357422,5.96982145309448,0.0,0.0,2.96296286582947,0.25
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InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,9.09767532348633,0.63245552778244,0.394378215074539,1.03025674819946,0.0,0.0138888889923692,0.426767140626907,1.60436177253723,0.423531085252762,,0.117851130664349,0.0,1.02977311611176,,-0.318206131458282,17.6833953857422,0.0,3.96540641784668,2.52506470680237,0.661624610424042,0.803601443767548,0.129867836833,16.9928302764893,5.91147565841675,690.039978027344,0.280906409025192,22.8739528656006,0.0344964899122715,51.0499992370605,3.67871379852295,0.0226804614067078,21.2652988433838,-0.14877849817276,,19.3249225616455,6.55401659011841,,0.333333343267441,4.57142877578735,0.0
InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,10.9390554428101,0.81649661064148,0.749529123306274,1.59689211845398,0.0555555559694767,0.192184686660767,1.65993511676788,3.69433355331421,0.411497235298157,1.0,0.838492631912231,0.0,2.76896333694458,1.0,-0.200779139995575,29.0361614227295,0.03125,7.31527996063232,6.9158091545105,2.05566787719727,0.791521072387695,-0.0584108382463455,24.2801055908203,15.8463182449341,682.039978027344,1.22985076904297,38.3384017944336,0.111133985221386,46.5299987792969,1.46086823940277,0.269987106323242,45.4412422180176,-0.0547018684446812,0.0,42.2206687927246,5.080078125,1.0,0.0,2.0,0.333333343267441
InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,3.19646215438843,0.0,0.0645497217774391,0.40824830532074,0.0,0.0,0.0731925070285797,0.342947721481323,0.270549327135086,1.0,0.0,0.0,0.0,1.0,-0.091614805161953,14.2616920471191,0.0,0.0,0.0,0.0,0.572156488895416,-0.104217812418938,6.61592149734497,1.0,29.0300006866455,0.0,7.39039039611816,0.0605579502880573,37.2999992370605,0.0,0.0,7.86397123336792,0.0,0.0,0.0,2.25,1.0,0.0,4.0,0.5
InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,12.8779001235962,0.0,0.730771243572235,2.08661222457886,0.0,0.136476889252663,1.34640765190125,3.30300855636597,0.625495433807373,2.0,0.388885170221329,0.5,2.08136105537415,0.0,-0.258042871952057,47.7025985717773,0.0,1.85314404964447,13.0013074874878,1.0916188955307,0.753478050231934,0.100383542478085,32.5595397949219,9.32117748260498,409.100006103516,0.558327436447144,51.3122634887695,-0.339187115430832,65.1800003051758,0.0,0.0928361415863037,68.1340713500977,0.233944743871689,0.0,65.3027725219727,8.58950614929199,2.0,0.0,4.80340242385864,0.25
InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,3.86562442779541,0.0,0.105409257113934,0.81649661064148,0.0,0.0,0.0608580633997917,0.368487298488617,0.396464765071869,0.0,0.0,0.0,0.142576977610588,2.0,-0.204484328627586,11.0978765487671,0.0,1.0,0.333333343267441,0.0609845854341984,0.613518357276917,0.0623617954552174,8.32836818695068,2.82842707633972,65.0400009155273,0.0,10.8773059844971,0.0431462079286575,74.5999984741211,0.0,0.0,6.32836771011353,-0.2605941593647,0.0,5.32836771011353,3.9375,2.0,0.0,7.19999980926514,1.62865054607391
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%29,21.3375396728516,0.0,1.78852033615112,2.45419096946716,0.0,0.25381126999855,3.00793099403381,6.53256034851074,0.390258997678757,2.0,0.512657344341278,0.0,5.21079063415527,1.0,-0.127702385187149,268.971740722656,0.0,7.36047554016113,16.0930500030518,3.13977861404419,0.839789748191833,0.00400251802057028,56.198055267334,25.0875625610352,1246.07995605469,1.79381608963013,94.2851104736328,-0.118670113384724,73.120002746582,2.92665958404541,0.239813357591629,115.252990722656,0.0640123710036278,0.0,211.303253173828,10.7448015213013,1.0,0.0,5.88000011444092,0.25
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%2C1-3H3,15.0677423477173,0.333333343267441,1.82741415500641,2.37289905548096,0.144337564706802,0.286509424448013,2.03912138938904,4.37214756011963,0.39281564950943,0.0,0.273001730442047,0.5,2.79187536239624,0.0,-0.226131230592728,27.6289024353027,0.0559016987681389,13.929573059082,3.19322633743286,1.80444812774658,0.958135962486267,-0.0373818501830101,29.1871910095215,15.3481311798096,2316.05004882812,0.994552254676819,41.5986442565918,0.0991633385419846,,3.229984998703,0.0730766803026199,40.8707847595215,-0.0265794824808836,0.0,39.761058807373,8.79224395751953,1.0,0.0,5.25848817825317,0.0
InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,22.1047954559326,0.0,1.59280776977539,4.69973373413086,0.0,0.346569418907166,3.01424336433411,7.30266427993774,0.765377283096313,0.0,0.670654773712158,2.06597971916199,5.10788440704346,4.0,-0.25816535949707,62.6656799316406,0.0,14.1607027053833,17.2200527191162,3.46980285644531,0.957039177417755,-0.0866265818476677,67.0589599609375,33.4767951965332,2634.14990234375,1.96815633773804,85.9731903076172,-0.072742260992527,235.630004882812,0.0,0.203464180231094,97.9801940917969,0.0328629799187183,0.0,99.2177658081055,13.7786178588867,5.0,0.0,7.37240076065063,4.14433002471924
InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,6.84278678894043,1.0,0.490309447050095,1.22222220897675,0.196418553590775,0.118469752371311,1.16286623477936,2.84357500076294,0.562406480312347,0.0,0.792919993400574,0.0,2.30530047416687,2.0,-0.202841833233833,16.8723449707031,0.113402299582958,1.0,8.71337413787842,1.4118937253952,0.606069386005402,0.0747957304120064,15.9925518035889,5.24148273468018,420.049987792969,0.658945024013519,25.2056732177734,-0.230471298098564,,0.0,0.390577763319016,20.3209190368652,-0.0651848763227463,0.0,25.0829792022705,3.2925169467926,2.0,0.0,1.42687273025513,1.62865054607391
InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,12.9658279418945,0.333333343267441,0.755706489086151,1.44411730766296,0.078567422926426,0.0716491192579269,1.14926862716675,3.68491554260254,0.343532621860504,0.0,0.63862419128418,0.125,2.60523915290833,0.0,-0.121860705316067,24.268913269043,0.03125,9.50418376922607,6.93978643417358,1.87910950183868,0.908763289451599,-0.151938214898109,25.6610164642334,18.2741298675537,1654.0400390625,0.993622481822968,35.8237571716309,0.0573077611625195,,2.48244976997375,0.16661824285984,35.4872283935547,0.123959191143513,0.0,32.0997619628906,7.71349859237671,1.0,0.0,4.11033010482788,0.0
InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,12.4366445541382,0.646330416202545,0.244948968291283,0.901047587394714,0.0,0.0,0.409591197967529,2.68315649032593,0.571014583110809,0.0,0.19001992046833,0.0,1.7080545425415,0.0,-0.386050939559937,25.4578647613525,0.0,14.6162824630737,1.25397157669067,1.04990708827972,0.84430205821991,0.124246083199978,25.6570148468018,12.4944868087769,1302.05004882812,0.460962653160095,32.7043228149414,0.0232594627887011,60.2799987792969,0.522604525089264,0.0357750318944454,29.7084789276123,-0.223575279116631,0.0,24.6570148468018,10.7142858505249,1.0,0.476220309734344,7.421875,0.0
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%29,12.9813594818115,0.534522473812103,1.22873520851135,2.14877486228943,0.0833333358168602,0.47219306230545,2.62235641479492,4.02589321136475,0.53595107793808,0.0,0.608193516731262,0.5,2.20586681365967,2.0,-0.347445696592331,24.0433826446533,0.0279508493840694,1.65096366405487,7.53310680389404,1.43291473388672,0.846798360347748,0.139837875962257,23.9931087493896,8.07365989685059,1344.05004882812,0.846795797348022,36.6813087463379,-0.0393577180802822,,8.76936721801758,0.157329797744751,40.5396842956543,-0.150588676333427,0.0,35.3183097839355,6.62993574142456,0.0,0.0,3.34710741043091,0.142857149243355
InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,15.445704460144,0.412740916013718,1.00482678413391,3.88125324249268,0.0,0.117655076086521,1.56826853752136,4.36311006546021,0.932417511940002,0.0,0.264858663082123,3.63872194290161,3.00996017456055,2.0,-0.762904047966003,43.5317001342773,0.0,6.63197565078735,4.09288930892944,1.8994026184082,0.721851170063019,0.658267617225647,42.1333465576172,7.6848201751709,1645.13000488281,1.02089488506317,60.6787757873535,-0.63554322719574,,2.71335864067078,0.0823836997151375,56.4076271057129,0.588702917098999,0.0,58.3582572937012,10.3469390869141,1.0,0.0,7.98676729202271,0.94494080543518
InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,8.23898410797119,0.0,0.445177972316742,0.804737865924835,0.0,0.0771516785025597,0.86472499370575,2.0169792175293,0.366532981395721,2.0,0.189678534865379,0.0,1.28480136394501,0.0,-0.174161747097969,28.9744453430176,0.0,0.333333343267441,3.30192732810974,0.825921177864075,0.712936699390411,-0.0576232820749283,17.2318420410156,5.65685415267944,268.040008544922,0.273515462875366,25.1353168487549,0.0239135846495628,18.4599990844727,2.41710042953491,0.0642559081315994,31.99928855896,-0.00718636950477958,0.0,26.3351039886475,4.296875,0.0,0.200000002980232,2.25,0.0
InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,9.79407691955566,0.5,0.304342657327652,0.78147441148758,0.0,0.0,0.370448738336563,1.86692380905151,0.396930009126663,2.0,0.142258897423744,0.0,1.16631376743317,0.0,-0.332251310348511,33.3344345092773,0.0,7.45430564880371,1.19055080413818,0.624105930328369,0.780148267745972,0.213571786880493,21.232120513916,7.37723922729492,385.049987792969,0.297938764095306,27.4010753631592,-0.0671512931585312,41.8199996948242,0.0,0.043919637799263,24.6821365356445,-0.0469579882919788,0.0,23.6706695556641,8.14404392242432,1.0,0.0,6.36999988555908,0.0
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%2C1H3,11.8190212249756,0.0,0.621722519397736,1.03125095367432,0.0,0.0700673311948776,1.04687249660492,3.08568215370178,0.26328906416893,2.0,0.24753525853157,0.200000002980232,2.22398972511292,0.0,-0.076519750058651,35.9199523925781,0.0,8.05471801757812,4.13085174560547,1.3208122253418,0.705294609069824,-0.0471463613212109,25.2875881195068,13.6343536376953,682.049987792969,0.793059766292572,34.9699668884277,-0.0450176931917667,,1.08274495601654,0.0841508135199547,37.2537956237793,0.000437161012087017,0.0,41.8374404907227,7.69526624679565,0.0,0.0,4.5,0.0
InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,14.5595951080322,0.0,1.22670710086823,1.98477494716644,0.0,0.398520827293396,2.87041640281677,5.06316947937012,0.291775077581406,6.0,0.427037388086319,0.0,3.19599485397339,0.0,-0.0473481863737106,68.8254623413086,0.0,0.595275402069092,16.1332454681396,2.09383940696716,0.886071979999542,-0.0542925596237183,34.3746070861816,10.9242362976074,364.079986572266,1.20944762229919,57.7492179870605,-0.0322443544864655,40.4599990844727,0.0,0.164400517940521,88.6063537597656,-0.0217030700296164,0.0,76.0386962890625,6.62993574142456,2.0,0.0,3.34710741043091,0.16666667163372
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InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,11.6607990264893,0.0,2.19089031219482,0.926776707172394,0.0,0.0,3.29203581809998,8.14529705047607,0.324194967746735,0.0,0.0,0.0,7.65718603134155,0.0,-0.25776344537735,38.5826110839844,0.0,1.47084140777588,0.0,4.77620124816895,0.519962728023529,0.207857683300972,34.3139381408691,0.0,685.059997558594,3.56829428672791,44.3260612487793,-0.19646829366684,110.959999084473,0.0,0.0,34.389705657959,0.125257968902588,1.0,35.8325004577637,7.40816307067871,0.0,0.5,6.12244892120361,0.0
InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,12.3845481872559,0.0,0.838813781738281,3.13522124290466,0.0,0.114049226045609,1.25900554656982,2.94912719726562,0.468742489814758,0.0,0.124002821743488,0.0,2.04498720169067,4.0,-0.213988929986954,31.6839733123779,0.0,1.88988161087036,4.13085174560547,1.43785881996155,0.885168254375458,0.039333138614893,27.7901458740234,8.5908784866333,863.099975585938,0.70361715555191,44.4582748413086,0.091245673596859,71.5199966430664,3.91424512863159,0.0383675172924995,45.1969032287598,-0.0441547483205795,0.0,52.2169647216797,8.39273357391357,0.0,0.0,5.5,1.44224953651428
InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,5.28974771499634,0.5,0.589073300361633,1.20710682868958,0.0,0.0,0.91981852054596,1.75136542320251,0.311242431402206,0.0,0.0,0.0,0.33557802438736,1.0,-0.270283311605453,20.6870937347412,0.0,0.0,0.0,0.0,0.504384994506836,0.206535488367081,20.7647323608398,0.0,154.050003051758,0.0,20.2653427124023,-0.106848865747452,87.4300003051758,0.0,0.0,8.99843120574951,0.0149754844605923,1.0,1.0,2.34375,0.0,0.0,2.66666674613953,0.0
InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,6.43877744674683,0.0,0.310001134872437,0.98559856414795,0.0,0.0,0.277726292610168,1.30667591094971,0.274559199810028,0.0,0.339345902204514,2.67269611358643,0.831776738166809,0.0,-0.257948398590088,14.1599283218384,0.0,1.0,2.38110160827637,0.469137102365494,0.825787007808685,0.281851977109909,14.6618528366089,2.71847081184387,397.059997558594,0.238987594842911,18.5722637176514,-0.290753066539764,,0.0,0.0710250064730644,14.8280382156372,0.160171255469322,0.0,14.8246688842773,3.3950617313385,0.0,0.0,2.49307489395142,0.0
InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,14.3969869613647,0.0,2.58399653434753,1.41957592964172,0.0,0.0,3.89029359817505,9.15103435516357,0.341792225837708,,0.142258897423744,0.0,8.21018314361572,,-0.258440911769867,51.2953643798828,0.0,5.32517290115356,0.333333343267441,5.11293649673462,0.810071170330048,0.201358571648598,42.2656745910645,5.51069116592407,850.070007324219,4.05038070678711,58.8993225097656,-0.194342568516731,110.959999084473,0.478091448545456,0.0655177310109138,49.6327514648438,0.0954204350709915,,46.1238098144531,8.22684288024902,,0.5,6.14400005340576,0.0
InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,11.6245155334473,0.0,0.96083414554596,1.26256453990936,0.0,0.331546127796173,2.72970271110535,5.86903953552246,0.486324965953827,0.0,0.417773127555847,0.0,4.54733562469482,2.0,-0.114097781479359,34.5244216918945,0.0,4.19578075408936,12.7624530792236,3.71890878677368,0.782684326171875,-0.0961565524339676,29.6756954193115,14.3636169433594,296.059997558594,2.40251278877258,47.0190200805664,0.0597569458186626,,0.0,0.346851021051407,65.8111114501953,-0.08978271484375,0.0,53.3403434753418,6.01171875,0.0,0.0,2.49343585968018,0.200000002980232
InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,2.73203825950623,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1127.91345214844,0.0,0.0,0.0,0.0,1.0,-902.330749511719,46.0090942382812,0.0,0.0,0.0,0.0,,338.374053955078,33.2377510070801,0.0,4.05000019073486,0.0,10.6468143463135,0.0,86.25,0.0,0.0,0.0,0.0,0.0,0.0,1.0,0.0,0.0,,3.0
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,3.83396482467651,0.0,0.0745356008410454,0.288675129413605,0.0,0.0,0.086066298186779,0.756193578243256,0.0549920089542866,,0.102062076330185,0.0,0.427994102239609,,-0.0175801925361156,7.77446889877319,0.0,6.08364343643188,0.0,0.242140486836433,0.459348291158676,-0.00918847601860762,7.33209180831909,3.04182171821594,127.01000213623,0.0286887660622597,8.66418361663818,-0.000699272553902119,20.2299995422363,0.0,0.0143443830311298,5.66418409347534,-2.80631793430075e-05,,1.33209192752838,2.34375,,0.0,1.5,0.0
InChI%3D1S%2FCBrN%2Fc2-1-3,2.91117453575134,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.11546678841114,0.0,0.0,0.0,0.0,0.0,-0.0575265251100063,46.6180801391602,0.0,0.0,0.0,0.0,0.661064982414246,-0.000206869022804312,7.81886053085327,0.0,2.01999998092651,0.0,7.75825214385986,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,15.9510536193848,2.51648926734924,0.782682538032532,3.24673223495483,0.0,0.115710437297821,1.33146333694458,3.79345273971558,1.05155885219574,1.0,0.276854544878006,0.0,2.41224527359009,4.0,-0.558466255664825,48.0001564025879,0.0,5.83003234863281,7.40534687042236,1.51451098918915,0.707259595394135,0.0591758377850056,38.6269454956055,17.3613338470459,1066.11999511719,0.757214725017548,60.7958450317383,0.220341101288795,95.9700012207031,1.00009059906006,0.0817336365580559,63.0229530334473,-0.616881966590881,0.0,60.5966949462891,11.7438020706177,0.0,0.608220219612122,7.82840251922607,1.19526600837708
InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,13.4619693756104,0.0,0.423495441675186,1.10517168045044,0.0,0.0,0.594517946243286,3.24703359603882,0.483245104551315,0.0,0.262188702821732,0.0,2.09905982017517,0.0,-0.255950272083282,26.6833953857422,0.0,16.9528312683105,2.21892499923706,1.38088130950928,0.917396247386932,-0.0325442887842655,28.3249225616455,15.897159576416,1473.0400390625,0.580627024173737,37.2067565917969,0.085862934589386,40.5800018310547,1.32820665836334,0.0459180399775505,34.0956687927246,-0.147970616817474,0.0,27.3249225616455,10.222222328186,0.0,0.608220219612122,6.68244552612305,0.0
InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,13.1575727462769,1.26491105556488,0.34552201628685,0.947694182395935,0.0,0.0448895953595638,0.689586639404297,3.31069374084473,0.550307333469391,0.0,0.168393835425377,0.0,2.02693772315979,2.0,-0.373200178146362,26.0978755950928,0.0,16.0009994506836,4.32963848114014,1.26641654968262,0.766145646572113,0.20719438791275,25.9925518035889,16.7202339172363,1430.0400390625,0.595686554908752,33.5414886474609,-0.0427294597029686,52.5999984741211,0.70085734128952,0.050458237528801,35.317195892334,-0.318189740180969,0.0,34.645565032959,10.7799997329712,0.0,0.200000002980232,6.42804956436157,0.200000002980232
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,5.09385824203491,0.0,0.117851130664349,0.20412415266037,0.0,0.0,0.253933906555176,1.25107300281525,0.00121357454918325,,0.0721687823534012,0.0,0.713712811470032,,-0.000279268540907651,8.0,0.0,7.73231601715088,0.0,0.407100260257721,0.847206711769104,-0.000278649618849158,8.0,3.96540641784668,268.0,0.123928338289261,9.0,-4.63812102680095e-05,0.0,0.5,0.0226804614067078,7.0,-2.44767352342024e-06,,3.0,3.11111116409302,,0.0,1.79999995231628,0.0
InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,13.6243925094604,0.970983564853668,0.64108020067215,1.61520767211914,0.0,0.052069615572691,1.04144847393036,4.32777738571167,0.460017919540405,0.0,0.182469829916954,0.0,3.05996179580688,1.0,-0.217294499278069,26.8723449707031,0.0,12.6762380599976,6.89726161956787,1.96998369693756,0.6515052318573,0.0593535155057907,25.9925518035889,19.0980911254883,1994.05004882812,1.34899568557739,36.0953903198242,-0.117039069533348,,1.86484360694885,0.0437819585204124,39.317195892334,0.107999637722969,0.0,45.3047866821289,9.474609375,3.0,0.0,6.09418296813965,0.92028933763504
InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,13.9604425430298,0.0,0.900179088115692,1.67076325416565,0.0,0.0745356008410454,1.28525996208191,3.46250462532043,0.221172869205475,0.0,0.368390560150146,0.25,2.23682713508606,0.0,-0.186606049537659,23.079963684082,0.0,6.14065170288086,3.27389073371887,1.2901850938797,0.833385229110718,0.165028631687164,24.1632976531982,12.7102041244507,1654.03002929688,0.725323855876923,32.3847160339355,-0.158543229103088,27.9599990844727,6.40648508071899,0.117741622030735,31.9942226409912,0.112170286476612,0.0,24.3570995330811,8.74089527130127,0.0,0.0,5.86419773101807,0.0
InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,15.3218173980713,0.471404522657394,1.00164437294006,2.25423812866211,0.078567422926426,0.207344710826874,1.94238328933716,4.33819580078125,0.886712074279785,2.0,0.617656052112579,0.0,2.88491129875183,2.0,-0.559253811836243,49.3350105285645,0.0288675129413605,1.57780849933624,10.0921936035156,1.86367797851562,0.738881707191467,0.29700893163681,35.3342971801758,11.0652961730957,1199.10998535156,0.98779582977295,55.9228210449219,-0.28104293346405,,3.23540425300598,0.147609978914261,64.8817825317383,0.130621001124382,0.0,67.1819458007812,9.46745586395264,0.0,0.0,5.09342575073242,0.111111111938953
InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,18.7400798797607,0.543690204620361,1.89100027084351,3.11484742164612,0.078567422926426,0.12015949934721,1.81360375881195,4.82290697097778,0.625993251800537,0.0,0.590638935565948,0.25,3.28390169143677,1.0,-0.283996939659119,35.1778411865234,0.0430331490933895,11.0891923904419,4.62200021743774,2.03958749771118,0.900187373161316,-0.0151806613430381,36.5707473754883,16.3088397979736,3166.07006835938,0.955175757408142,51.9783363342285,-0.102268852293491,,5.37931966781616,0.204523503780365,49.0339584350586,0.0556135140359402,0.0,46.5877494812012,11.9234399795532,0.0,0.400594353675842,8.06584358215332,0.0
InChI%3D1S%2FC11H13F3N2O3S%2Fc1-6-4-7%282%2910%285-9%286%2915-8%283%2917%2916-20%2818%2C19%2911%2812%2C13%2914%2Fh4-5%2C16H%2C1-3H3%2C%28H%2C15%2C17%29,11.3666276931763,0.0,1.05971682071686,3.42009282112122,0.0,0.185758993029594,1.5284651517868,2.9913158416748,0.669961452484131,0.0,0.189678534865379,0.25,1.79952001571655,2.0,-0.306460589170456,33.6772689819336,0.0,0.333333343267441,4.32963848114014,1.24403214454651,0.691987335681915,-0.213711097836494,31.4720516204834,5.9111213684082,709.090026855469,0.64859277009964,51.273250579834,0.20729586482048,87.1399993896484,5.36573028564453,0.0614002831280231,45.5094223022461,0.0475256852805614,0.0,34.4396209716797,6.40582704544067,1.0,0.0,4.76470565795898,0.595275402069092
InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,4.73167085647583,0.0,0.525750935077667,1.20710682868958,0.0,0.0,0.626202881336212,0.999393343925476,0.0844352319836617,0.0,0.0,0.0,0.102062076330185,0.0,-0.0301410686224699,7.77446889877319,0.0,0.5,0.0,0.0,0.770095646381378,-0.0126671520993114,6.33209180831909,0.0,214.009994506836,0.0,8.99627590179443,0.000635935924947262,20.2299995422363,0.0,0.0,6.66418409347534,-4.53322791145183e-05,0.0,1.0,2.34375,1.0,0.0,2.66666674613953,0.0
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InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,8.37831497192383,0.0,0.252519905567169,0.901047587394714,0.0,0.0,0.330944657325745,1.8179452419281,0.183363944292068,0.0,0.0721687823534012,0.5,1.15537774562836,0.0,-0.162602126598358,16.7999401092529,0.0,9.56307411193848,0.825481832027435,0.664107263088226,0.683828115463257,0.137566208839417,16.1632976531982,5.81609010696411,690.049987792969,0.312156647443771,20.3261127471924,-0.115240670740604,97.7799987792969,0.0,0.0226804614067078,16.1632976531982,0.06144829839468,0.0,15.1046934127808,7.30246925354004,0.0,0.0,6.22222232818604,0.0
InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,17.6871891021729,1.06904494762421,0.526099443435669,0.98559856414795,0.0,0.0,1.03025674819946,5.05840015411377,0.536209285259247,0.0,0.0,0.0,2.90082335472107,2.0,-0.334569275379181,29.0978755950928,0.0,16.182544708252,1.06664621829987,1.89997231960297,0.90479439496994,0.124197535216808,26.9925518035889,12.4563493728638,3839.0400390625,1.04085147380829,31.5414905548096,-0.0349373295903206,52.5999984741211,2.24943399429321,0.0,32.3209190368652,0.0354279801249504,0.0,31.3209190368652,18.3673477172852,0.0,0.142857149243355,15.7526750564575,0.142857149243355
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InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,9.34147834777832,0.0,0.670190572738647,1.24456429481506,0.0,0.151864215731621,1.16583096981049,2.27131295204163,0.263285994529724,,0.184195280075073,0.0,1.06239056587219,,-0.211180791258812,30.9199523925781,0.0,1.65096366405487,2.40685200691223,0.713097870349884,0.764936923980713,0.164931923151016,19.0664920806885,6.4474196434021,394.049987792969,0.335849225521088,28.6062393188477,-0.107838593423367,35.8300018310547,1.8685519695282,0.0653127580881119,35.3469047546387,0.0185884088277817,,19.508487701416,5.18559551239014,,0.0,3.59183669090271,0.0
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InChI%3D1S%2FC12H19O2PS3%2Fc1-4-10-18-15%2816%2C13-5-2%2914-11-6-8-12%2817-3%299-7-11%2Fh6-9H%2C4-5%2C10H2%2C1-3H3,14.2630929946899,0.0,2.46305584907532,1.33502495288849,0.0,0.0,3.61812400817871,8.20161628723145,0.288092643022537,0.0,0.117851130664349,0.0,6.32731533050537,0.0,-0.224306300282478,43.5826110839844,0.0,5.62605857849121,0.333333343267441,4.08583784103394,0.682746767997742,0.170600742101669,40.3139381408691,5.48213529586792,1063.06005859375,1.85509049892426,50.8699684143066,-0.111669637262821,110.959999084473,1.13695240020752,0.0453609228134155,44.6661911010742,-0.0166504085063934,1.0,42.0873527526855,8.22684288024902,0.0,0.5,5.68047332763672,0.0
InChI%3D1S%2FC3H8NO5P%2Fc5-3%286%291-4-2-10%287%2C8%299%2Fh4H%2C1-2H2%2C%28H%2C5%2C6%29%28H2%2C7%2C8%2C9%29,5.24350690841675,0.0,0.387556940317154,1.96890842914581,0.0,0.0,0.166378632187843,0.753125965595245,0.56227970123291,0.0,0.0,0.0,0.4094018638134,2.0,-0.267307162284851,19.8827476501465,0.0,0.5,0.0,0.181055873632431,0.856267929077148,-0.163007602095604,18.8811492919922,1.15470051765442,199.070007324219,0.0934911370277405,18.9319267272949,0.321017652750015,116.669998168945,0.0,0.0,11.3461694717407,-0.0554516762495041,1.0,9.23929977416992,4.0,3.0,0.0,9.14285755157471,2.58640933036804
InChI%3D1S%2FC10H14O2%2Fc1-10%282%2C3%298-6-7%2811%294-5-9%288%2912%2Fh4-6%2C11-12H%2C1-3H3,7.62647819519043,0.0,1.46125411987305,2.00825381278992,0.0,0.23514024913311,1.32165634632111,1.78814971446991,0.108915656805038,0.0,0.170103460550308,0.0,1.12474882602692,0.0,-0.0361627265810966,13.5489377975464,0.0,1.65096366405487,1.65096366405487,0.644570469856262,0.740953803062439,-0.00136778992600739,12.6641836166382,5.85380077362061,544.02001953125,0.211075142025948,19.3283672332764,0.0017636037664488,40.4599990844727,3.12012577056885,0.0335447043180466,17.6604595184326,-0.0529336780309677,0.0,14.9925518035889,3.3950617313385,2.0,0.0,2.49307489395142,0.200000002980232
InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,5.65046167373657,0.0,0.281375914812088,0.993793487548828,0.0,0.0322748608887196,0.43682649731636,1.25118947029114,0.0961242616176605,0.0,0.175366476178169,0.0,0.718813240528107,2.0,0.00465727504342794,13.6289024353027,0.0,1.65096366405487,1.65096366405487,0.427555739879608,0.523704528808594,-0.0179443098604679,12.6054878234863,5.85380077362061,214.050003051758,0.120613142848015,17.4357643127441,-0.0474402830004692,86.1800003051758,0.0,0.0385360643267632,16.6854667663574,-0.0189049802720547,0.0,13.2938442230225,3.59999990463257,0.0,0.0,2.21453285217285,0.5
InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,10.9784440994263,1.0,0.8663010597229,1.97628879547119,0.0,0.0722591653466225,1.26994800567627,3.33471846580505,0.29605770111084,2.0,0.267258912324905,0.0,2.04089665412903,2.0,-0.182741895318031,41.8766670227051,0.0,7.8177809715271,1.32180213928223,1.48363316059113,0.431838810443878,0.0960194766521454,32.5745506286621,11.1876850128174,423.059997558594,0.844115853309631,43.8001708984375,-0.0200872048735619,51.75,0.0,0.0984206944704056,42.8070106506348,-0.0446663424372673,0.0,32.5658416748047,5.96982145309448,0.0,0.0,3.99583768844604,0.5
InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,10.3923044204712,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0,1.15470051765442,0.0,0.0,115.686866760254,0.0,0.0,0.0,0.666666686534882,,0.0,18.0,0.0,1258.01000976562,0.0,18.0,0.0,0.0,0.0,0.0,9.0,0.0,0.0,0.0,16.0555553436279,0.0,0.0,14.222222328186,0.0
InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,13.1090250015259,0.0,1.58112061023712,2.24775695800781,0.160557135939598,0.486932307481766,3.44332981109619,5.44647932052612,0.332660377025604,0.0,1.39050257205963,0.0,3.76619219779968,0.0,-0.140425428748131,21.5489387512207,0.0926977023482323,7.78182458877563,1.77103018760681,2.85960912704468,0.71450537443161,-0.1067750826478,23.3283672332764,10.0454368591309,1924.02001953125,1.70617842674255,36.988826751709,0.132175609469414,,4.39169979095459,0.747251510620117,34.0991134643555,-0.0631379187107086,0.0,23.9925518035889,5.32525968551636,0.0,0.333333343267441,2.60302448272705,0.0
InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,10.4639129638672,0.0,1.02779829502106,1.13807117938995,0.0,0.580584764480591,2.79835605621338,4.20304012298584,0.177577093243599,0.0,0.0,0.0,1.94427692890167,0.0,-0.155359894037247,37.2309875488281,0.0,0.0,0.333333343267441,1.28772461414337,0.674064695835114,0.0841490626335144,24.8040046691895,0.0,397.059997558594,0.840137720108032,38.0489349365234,0.00510031124576926,121.26000213623,2.52982211112976,0.0,42.8407173156738,-0.070487879216671,0.0,18.3510818481445,5.61224508285522,0.0,0.0,5.32544374465942,0.0
InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,10.4045896530151,0.5,0.677049815654755,1.40864825248718,0.0,0.120451420545578,1.09283721446991,2.31221318244934,0.361986547708511,0.0,0.182469829916954,0.0,1.83155691623688,0.0,-0.314765930175781,18.268913269043,0.0,0.5,4.38093566894531,0.696482062339783,0.956204056739807,0.221973538398743,17.8272018432617,5.60977554321289,916.039978027344,0.450664043426514,24.8779563903809,-0.104654677212238,45.060001373291,7.68199014663696,0.0594887882471085,25.4913864135742,-0.0337714366614819,0.0,24.1590156555176,6.07438039779663,1.0,0.0,3.76923084259033,0.0
InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,6.42857313156128,0.0,0.312949061393738,1.20511829853058,0.0,0.0496550165116787,0.551549732685089,1.4763765335083,0.273471415042877,0.0,0.146608799695969,0.0,0.858450591564178,3.0,-0.0995837524533272,16.8178520202637,0.0,1.65096366405487,3.14734530448914,0.466823786497116,0.736303150653839,0.0233176965266466,15.1034860610962,6.83080291748047,205.059997558594,0.211075484752655,21.5420475006104,-0.0592423751950264,97.4599990844727,0.0,0.0366753078997135,21.4876613616943,0.036413986235857,0.0,18.4560260772705,4.48148155212402,1.0,0.0,2.72108840942383,1.30139529705048
InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,12.2526407241821,0.0,0.677426218986511,1.03125095367432,0.144337564706802,0.0786107331514359,1.22619640827179,3.65130186080933,0.386661142110825,2.0,0.234292045235634,0.0,2.66158413887024,0.0,-0.240159466862679,35.9199523925781,0.079056940972805,9.37767028808594,3.14734530448914,1.52466058731079,0.765146315097809,0.0162620153278112,25.3985843658447,11.8114175796509,1102.05004882812,1.00441408157349,35.6617698669434,0.082661084830761,,0.718608200550079,0.100718222558498,35.6408004760742,-0.103683397173882,0.0,42.4930610656738,7.69526624679565,0.0,0.0,4.5,0.0
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,2.41835045814514,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0278811901807785,1.0,0.0,0.0,0.0,0.0,-0.0112892696633935,10.7127532958984,0.0,0.0,0.0,0.0,0.720241606235504,-0.00265132472850382,3.95173740386963,0.0,19.0100002288818,0.0,2.95173740386963,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,6.80516195297241,0.0,0.257319629192352,0.772165536880493,0.0,0.0534484498202801,0.584611296653748,1.96331775188446,0.0570435300469398,0.0,0.24254684150219,0.0,1.3675183057785,2.0,0.000557311635930091,14.9089260101318,0.0,8.73702907562256,2.38110160827637,0.900191307067871,0.87869268655777,-0.0162229556590319,15.2731170654297,10.127366065979,285.029998779297,0.399133712053299,20.7710227966309,-0.0115078771486878,34.1399993896484,0.0,0.068462461233139,20.8269233703613,-0.00129119679331779,0.0,17.4911079406738,4.02216053009033,0.0,0.0,1.91999995708466,0.5
InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,8.47770118713379,0.0,0.301312297582626,0.696923434734344,0.144337564706802,0.0,0.419836312532425,2.16759896278381,0.257276147603989,0.0,0.131094351410866,2.16745042800903,1.3986439704895,0.0,-0.151150017976761,23.3421745300293,0.0707106813788414,5.69588470458984,1.19055080413818,0.644287526607513,0.912320673465729,0.0412155240774155,21.3062553405762,5.75657844543457,415.059997558594,0.269269406795502,28.3607444763184,0.0456386096775532,,0.0,0.032022051513195,18.7186870574951,-0.164017975330353,0.0,20.6632518768311,5.91499996185303,1.0,0.0,3.81096410751343,0.0
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,9.80336093902588,0.0,0.85042005777359,1.15470051765442,0.0,0.482142865657806,2.77899146080017,4.0044116973877,0.189304560422897,6.0,0.222222223877907,0.0,2.00220584869385,0.0,-3.46944695195361e-18,58.2765197753906,0.0,0.0,9.1254653930664,1.00110292434692,0.375978887081146,-0.0946522802114487,23.7104244232178,0.0,12.0600004196167,0.45367643237114,41.4208488464355,-0.0473261401057243,0.0,0.0,0.106302507221699,90.6973724365234,3.46944695195361e-18,0.0,69.986946105957,3.3950617313385,0.0,0.0,1.5625,0.0
InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,15.658763885498,1.8318430185318,0.827982544898987,3.25765705108643,0.0,0.120112083852291,1.39180076122284,3.87954211235046,1.45464694499969,0.0,0.234116762876511,2.38110160827637,2.63299870491028,3.0,-1.18726825714111,49.9971656799316,0.0,3.10826730728149,7.98217487335205,1.57254135608673,0.777329981327057,0.988088190555573,47.0432205200195,9.16432857513428,1006.15997314453,0.821957111358643,66.2425689697266,-0.931849837303162,154.190002441406,1.32432758808136,0.0562153607606888,65.1478652954102,0.804948806762695,0.0,78.1131744384766,12.4592590332031,1.0,0.382096260786057,8.6982250213623,1.42381393909454
InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,17.4452991485596,0.534522473812103,1.72739160060883,3.6721932888031,0.496193736791611,0.283230572938919,2.65281128883362,5.42592525482178,0.813556492328644,1.0,1.33655846118927,0.0,3.28058481216431,1.0,-0.402275860309601,45.9022827148438,0.407229274511337,12.9015808105469,7.59643507003784,2.18721675872803,0.769842267036438,-0.0640037804841995,38.523738861084,18.8104515075684,1774.07995605469,1.15254080295563,59.7523536682129,0.162132665514946,59.3199996948242,3.7276782989502,0.551956474781036,64.0767974853516,-0.106892615556717,0.0,53.4645805358887,10.5081214904785,0.0,0.200000002980232,6.53333330154419,0.0
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,5.57718801498413,0.0,0.377964466810226,0.577350258827209,0.0,0.0,0.436435788869858,1.30749583244324,0.0509229935705662,2.0,0.16666667163372,0.0,0.681525647640228,0.0,-0.0152897946536541,23.4255065917969,0.0,3.30192732810974,0.333333343267441,0.59917026758194,0.553946316242218,-0.00233003846369684,11.9034748077393,5.65685415267944,88.0199966430664,0.125988155603409,17.8069496154785,-0.00136178592219949,0.0,0.0,0.0629940778017044,14.8069496154785,-0.0231314580887556,0.0,5.90347480773926,2.51999998092651,0.0,0.0,1.79999995231628,0.0
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%29,9.89744091033936,0.666666686534882,0.720471560955048,1.44280898571014,0.0,0.167235270142555,1.36522090435028,2.64384078979492,0.447163045406342,3.0,0.205950379371643,0.0,1.41685914993286,1.0,-0.157512053847313,40.4616661071777,0.0,0.333333343267441,5.79836463928223,1.00280737876892,0.91010445356369,-0.194338232278824,22.1835803985596,6.03235626220703,274.059997558594,0.445324182510376,35.4774436950684,0.164240017533302,46.5299987792969,2.00414514541626,0.0793735086917877,46.2324714660645,-0.00204457435756922,0.0,34.4479637145996,5.36507940292358,1.0,0.0,3.5,0.5
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%2C1-2H3,15.0645732879639,0.825481832027435,0.672832727432251,1.7057853937149,0.0,0.0363085232675076,1.03859579563141,3.6948127746582,0.740772068500519,1.0,0.426455110311508,0.333333343267441,2.40124607086182,1.0,-0.395265847444534,37.5306053161621,0.0,7.44107437133789,5.95735359191895,1.60073208808899,0.74639230966568,-0.152308851480484,32.9411239624023,17.6330165863037,1375.06994628906,0.746604859828949,47.5494422912598,0.277015149593353,,2.48815250396729,0.094033494591713,47.8535308837891,-0.149510130286217,0.0,39.8816719055176,9.97229957580566,0.0,0.608220219612122,5.99728393554688,0.0
InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,4.69023466110229,0.0,0.16666667163372,0.288675129413605,0.0,0.0,0.235702261328697,1.64982986450195,0.0269772820174694,0.0,0.102062076330185,0.0,1.13416683673859,0.0,-0.00865923427045345,7.35998821258545,0.0,6.08364343643188,0.0,0.779039084911346,0.322519570589066,-0.00447217142209411,7.16618537902832,3.04182171821594,358.010009765625,0.117851130664349,8.33237075805664,-0.000343292398611084,26.0200004577637,0.0,0.0589255653321743,5.33237028121948,-1.39431194838835e-05,0.0,1.16618525981903,2.34375,0.0,0.0,1.5,0.0
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%29,7.84846973419189,1.5,0.565622448921204,2.25170421600342,0.0,0.0416666679084301,0.610434114933014,1.67259275913239,0.298336118459702,0.0,0.184195280075073,0.0,1.00856387615204,2.0,-0.236037582159042,23.9456043243408,0.0,1.65096366405487,1.65096366405487,0.623534619808197,0.878637135028839,0.0752434656023979,25.1114349365234,5.85380077362061,394.070007324219,0.313660830259323,27.7571105957031,0.0536388121545315,110.029998779297,1.65096366405487,0.0499732792377472,20.8252925872803,-0.0475464202463627,0.0,17.8306789398193,4.67999982833862,1.0,0.0,4.3878116607666,1.5
InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,7.9423942565918,1.06904494762421,0.25,0.804737865924835,0.0,0.0277777779847383,0.50809121131897,1.72709548473358,0.560497939586639,0.0,0.096225045621395,0.0,0.978095650672913,2.0,-0.398015141487122,17.0978755950928,0.0,3.30192732810974,2.40685200691223,0.57672393321991,0.765966534614563,0.200271517038345,15.9925518035889,8.59655952453613,394.040008544922,0.270205736160278,20.8773059844971,-0.0743746683001518,52.5999984741211,2.00788974761963,0.0277777779847383,22.3209190368652,0.0291616916656494,0.0,16.6567363739014,5.77777767181396,0.0,0.142857149243355,3.27272725105286,0.142857149243355
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%29,14.9818801879883,0.812599003314972,1.25786304473877,4.51871728897095,0.0,0.118116065859795,1.48486232757568,3.72386336326599,0.753110826015472,1.0,0.276854544878006,0.0,2.46102857589722,4.0,-0.371339350938797,51.7134284973145,0.0,4.52188587188721,6.48384094238281,1.58153247833252,0.777465999126434,0.121464982628822,44.0287208557129,14.4383792877197,765.130004882812,0.81821471452713,62.6876525878906,-0.0368135124444962,118.480003356934,1.16361248493195,0.0817336365580559,62.3683853149414,-0.245803594589233,0.0,63.2957305908203,9.42768573760986,1.0,0.0,7.038733959198,2.19557762145996
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%2C1-3H3,16.8516178131104,0.0,1.36241543292999,2.01131105422974,0.0,0.201184466481209,1.82908844947815,4.55578422546387,0.433087289333344,0.0,0.290612131357193,0.0,2.99976396560669,0.0,-0.223544538021088,30.3234062194824,0.0,21.7277736663818,1.9222846031189,1.84432637691498,0.967467606067657,-0.0238341130316257,31.9925518035889,18.0246696472168,2608.03002929688,1.02273321151733,42.988826751709,0.0377779640257359,27.6900005340576,2.53436899185181,0.0693057775497437,42.6530113220215,-0.0549494549632072,0.0,36.6567344665527,11.4075002670288,0.0,0.400594353675842,7.33506965637207,0.0
InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,7.26354789733887,0.0,0.511299014091492,1.16385459899902,0.0,0.106913715600967,0.94173264503479,1.90005350112915,0.135993793606758,2.0,0.198741674423218,0.0,1.15187275409698,2.0,0.000715754518751055,29.6944217681885,0.0,0.5,3.53277564048767,0.591205477714539,0.553967356681824,-0.0212455000728369,17.3427772521973,5.11154460906982,124.059997558594,0.284130305051804,26.910343170166,-0.033577099442482,60.1599998474121,0.0,0.0685906410217285,31.6846027374268,-0.0715056657791138,0.0,29.1615123748779,3.80622839927673,0.0,0.0,2.25,0.5
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%29,15.699312210083,1.73205077648163,0.840790271759033,2.64660596847534,0.0,0.041490912437439,1.22102105617523,3.97224426269531,1.06620156764984,0.0,0.251375645399094,2.38110160827637,2.69823408126831,3.0,-0.779549896717072,40.9889869689941,0.0,4.39190816879272,5.03232908248901,1.69896376132965,0.91655284166336,0.59689736366272,41.7160797119141,9.80857467651367,1453.11999511719,0.9185471534729,52.1403656005859,-0.703916966915131,,3.53539276123047,0.0517708286643028,55.3205757141113,0.746209442615509,0.0,61.4680061340332,11.4075002670288,1.0,0.360562384128571,7.65052080154419,1.31037068367004
InChI%3D1S%2FCClN%2Fc2-1-3,2.08110690116882,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.127181217074394,1.0,0.0,0.0,0.0,0.0,-0.0706582590937614,11.0727415084839,0.0,0.0,0.0,0.0,0.723318219184875,0.00706765288487077,4.11792278289795,0.0,2.01999998092651,0.0,3.44227266311646,0.0,23.7900009155273,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
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%2C11H2,12.1555290222168,0.0,0.98254805803299,1.25089049339294,0.144337564706802,0.176776692271233,2.27472257614136,5.94784021377563,0.326033592224121,0.0,0.321817278862,0.5,4.53839540481567,0.0,-0.179606214165688,29.5519638061523,0.0298142395913601,14.3924131393433,1.53261888027191,3.46967554092407,0.734995484352112,0.00248445593751967,29.3695545196533,14.4207906723022,1261.06005859375,2.2895667552948,41.6260566711426,0.0118476944044232,,0.0,0.144024193286896,39.2444381713867,0.0358746461570263,0.0,33.9027099609375,7.51300716400146,0.0,0.0,4.26035499572754,0.0
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,4.67120838165283,0.0,0.096225045621395,0.20412415266037,0.0,0.0,0.179152488708496,1.03527474403381,0.0,0.0,0.0721687823534012,0.0,0.589121699333191,0.0,0.0,8.0,0.0,7.73231601715088,0.0,0.335167527198792,0.87207019329071,0.0,8.0,3.96540641784668,200.0,0.0823979601264,9.0,0.0,0.0,0.5,0.0185185186564922,7.0,0.0,0.0,3.0,3.11111116409302,0.0,0.0,1.79999995231628,0.0
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%2C1-3H3,13.5734367370605,0.63245552778244,0.462558060884476,1.10490465164185,0.0,0.088229551911354,1.15230226516724,3.47140550613403,0.542907118797302,1.0,0.135508760809898,0.0,2.40588784217834,2.0,-0.286323249340057,31.3961486816406,0.0,7.29205322265625,4.25141477584839,1.60089433193207,0.887234389781952,-0.0641415268182755,24.7786617279053,14.2187824249268,1429.05004882812,0.910751640796661,32.2727813720703,0.222382694482803,46.6100006103516,3.52267241477966,0.0447789765894413,40.1422080993652,-0.224290192127228,0.0,42.2249526977539,9.90397834777832,0.0,0.0,5.28979587554932,0.200000002980232
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%29,11.2510347366333,0.5,0.453836262226105,1.03025674819946,0.096225045621395,0.020833333954215,0.842056930065155,3.67008090019226,0.420452952384949,0.0,0.415355086326599,1.5,2.44198513031006,0.0,-0.405461221933365,26.7566547393799,0.0360843911767006,3.76916909217834,3.74492192268372,1.7319929599762,0.754496335983276,0.360099762678146,24.3329582214355,7.94180536270142,990.059997558594,1.05641639232635,33.6354637145996,-0.304866284132004,46.3300018310547,1.78201687335968,0.114694587886333,30.5012989044189,0.23638890683651,0.0,26.6618537902832,6.96320009231567,1.0,0.0,3.99583768844604,0.0
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%29,9.74972629547119,0.333333343267441,0.53787088394165,1.14693319797516,0.0,0.125400274991989,1.11230373382568,2.42682385444641,0.352709263563156,2.0,0.184195280075073,0.0,1.11445260047913,0.0,-0.191585466265678,32.6944198608398,0.0,1.65096366405487,2.40685200691223,0.699345469474792,0.746918797492981,-0.0297609008848667,20.7858657836914,6.4474196434021,415.059997558594,0.341015696525574,30.4366092681885,0.108924016356468,45.060001373291,1.66633629798889,0.0653127580881119,38.1765632629395,-0.0737990215420723,0.0,22.3388557434082,5.91499996185303,1.0,0.0,3.81096410751343,0.0
InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,7.87793493270874,0.0,0.863500475883484,0.993793487548828,0.0,0.179115906357765,1.52066850662231,2.98719000816345,0.0752622708678246,0.0,0.175366476178169,0.0,2.15188241004944,0.0,-0.0240425206720829,11.7744693756104,0.0,1.65096366405487,3.14734530448914,1.3444105386734,0.785869300365448,-0.0120851658284664,11.3320922851562,6.83080291748047,851.010009765625,0.915320217609406,15.6641836166382,-0.00141777843236923,20.2299995422363,4.83966255187988,0.137754127383232,14.9962759017944,-8.63958412082866e-05,0.0,11.3283681869507,3.59999990463257,1.0,0.0,2.21453285217285,0.0
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%2C1-2H3,13.6315879821777,0.0,1.41261446475983,1.80055010318756,0.0,0.112873218953609,2.22813415527344,4.97243309020996,0.571382164955139,3.0,0.205950379371643,0.0,3.59452939033508,0.0,-0.443670034408569,55.5998229980469,0.0,0.57235711812973,3.30192732810974,1.83714950084686,0.571203827857971,0.329808801412582,38.3745613098145,3.48040437698364,535.090026855469,1.00972270965576,53.8121948242188,-0.25175353884697,82.4800033569336,1.24957597255707,0.0614824593067169,63.9124336242676,0.0662044435739517,1.0,60.8240852355957,6.96320009231567,0.0,1.5,4.56599283218384,0.0
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%29,12.6327209472656,0.16666667163372,0.706757128238678,2.67215824127197,0.0,0.0661965683102608,0.927522778511047,2.89777374267578,0.534758746623993,0.0,0.207630321383476,0.0,2.00633978843689,0.0,-0.315618097782135,29.4150581359863,0.0,7.73910045623779,4.75006055831909,1.20643925666809,0.619923949241638,0.0860730707645416,27.0740013122559,13.9592924118042,1094.06005859375,0.56406170129776,42.9639701843262,0.00443347822874784,41.8199996948242,2.70870018005371,0.0515406094491482,38.8159103393555,-0.175160065293312,0.0,42.4468231201172,8.39273357391357,1.0,0.0,5.78566741943359,0.0
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%29,11.2339496612549,0.0,0.539568066596985,1.59969234466553,0.0,0.0397772379219532,0.82417219877243,2.74128437042236,0.466754287481308,1.0,0.317625373601913,0.5,1.67415964603424,1.0,-0.269379913806915,33.9857559204102,0.0,4.9417290687561,6.37222766876221,1.02911341190338,0.787036657333374,0.21894645690918,26.4442329406738,12.8046846389771,541.070007324219,0.438368439674377,39.0816497802734,-0.349236398935318,61.689998626709,0.0,0.075598880648613,40.0517578125,0.270592927932739,0.0,39.5063323974609,8.0222225189209,1.0,0.0,5.0,0.25
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%29,11.5337657928467,0.0,1.55484712123871,2.17303252220154,0.0,0.0,1.01815342903137,2.72152900695801,0.328258574008942,0.0,0.144337564706802,4.0612621307373,1.92604613304138,0.0,-0.335463553667068,23.9276924133301,0.0,0.0,1.5,1.23251724243164,0.683838307857513,0.381152480840683,21.0014228820801,0.94494080543518,1281.06005859375,0.858242869377136,29.411584854126,-0.371913105249405,,3.76471042633057,0.0452491343021393,24.499979019165,0.259397923946381,0.0,28.7498378753662,6.07438039779663,0.0,0.0,5.26446294784546,0.0
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%2C1-5H3,12.5967149734497,1.09204828739166,0.65088826417923,1.35748136043549,0.0,0.153112486004829,1.35819792747498,3.14649605751038,0.675135433673859,0.0,0.175366476178169,0.0,2.18896913528442,2.0,-0.401711314916611,23.4578647613525,0.0,2.31898379325867,6.67872285842896,1.27129185199738,0.737547099590302,-0.046521820127964,22.4911079406738,8.05601978302002,1301.05004882812,0.611510455608368,30.4872283935547,0.33311465382576,55.8400001525879,8.9466781616211,0.0588708110153675,36.760066986084,-0.333760142326355,0.0,38.1515693664551,8.44444465637207,0.0,0.16666667163372,4.4963264465332,0.200000002980232
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%29,9.58385372161865,0.5,0.44160071015358,1.10517168045044,0.0,0.0,0.40736648440361,1.65579080581665,0.436180055141449,0.0,0.117851130664349,0.16666667163372,0.96049278974533,0.0,-0.383918553590775,18.6289024353027,0.0,4.32963848114014,1.19055080413818,0.639119148254395,0.892804086208344,0.294630765914917,18.1595726013184,6.45510816574097,721.049987792969,0.280723690986633,23.237943649292,-0.179339334368706,57.4199981689453,1.81985867023468,0.0237628296017647,20.6575717926025,0.0879173949360847,0.0,18.3806686401367,7.34999990463257,1.0,0.0,5.77777767181396,0.0
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%29,12.2618455886841,1.0,1.76937770843506,2.83950853347778,0.0,0.288575828075409,2.02742528915405,3.19294619560242,0.471000880002975,1.0,0.150174587965012,0.0,1.76651644706726,1.0,-0.453077703714371,34.0465621948242,0.0,1.65096366405487,1.65096366405487,1.22604632377625,0.782312333583832,0.407260537147522,30.0952663421631,5.85380077362061,1063.06005859375,0.592036783695221,40.2879829406738,-0.195565566420555,57.3699989318848,3.71132397651672,0.0491262935101986,40.314338684082,-0.0654670000076294,1.0,37.6660423278809,5.96982145309448,0.0,0.5,4.26666688919067,0.0
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%2C13H2,14.2600069046021,0.0,0.928746819496155,1.45105040073395,0.144337564706802,0.100592233240604,1.75826609134674,4.73718118667603,0.294212251901627,1.0,0.244320973753929,0.5,3.21455359458923,0.0,-0.133300393819809,33.1527061462402,0.0559016987681389,25.4285526275635,0.685006737709045,2.22136640548706,0.801717162132263,-0.0021117920987308,29.308837890625,12.8416290283203,1657.05004882812,1.28171324729919,40.4543762207031,-0.0507647804915905,,0.0,0.0869406387209892,39.2329559326172,0.0489035360515118,0.0,36.9735794067383,9.08734703063965,0.0,0.0,5.01925945281982,0.0
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%29,12.9284105300903,0.81649661064148,0.733419120311737,2.8900158405304,0.0,0.0871115773916245,1.11066746711731,3.10441184043884,0.851589143276215,1.0,0.268025726079941,0.0,1.81282818317413,1.0,-0.439231991767883,39.6767501831055,0.0,4.55375957489014,5.04042720794678,1.19936168193817,0.822894155979156,-0.0518971160054207,31.0220146179199,12.6744508743286,744.090026855469,0.543087422847748,50.8040962219238,0.075936384499073,,1.61683428287506,0.0607335232198238,50.5209350585938,-0.0255056992173195,0.0,41.1273612976074,8.58950614929199,1.0,0.200000002980232,6.04640102386475,0.5
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%29,8.60137176513672,0.0,0.472573101520538,0.964203774929047,0.0,0.107142858207226,0.960093557834625,2.21659779548645,0.186987280845642,,0.184195280075073,0.0,1.07499957084656,,-0.0831747055053711,29.559965133667,0.0,2.14426136016846,2.40685200691223,0.706988573074341,0.821322619915009,-0.00109663745388389,17.5679378509521,7.57937431335449,328.040008544922,0.341370403766632,26.1910629272461,-0.022501839324832,32.5900001525879,0.934275984764099,0.0653127580881119,32.6824417114258,0.0105084888637066,,18.1761169433594,5.02422142028809,,0.0,3.32409977912903,0.0
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%2C1-3H3,15.9872226715088,0.825481832027435,0.684409618377686,2.58726644515991,0.0,0.127899244427681,1.31620895862579,3.86300849914551,0.818706035614014,0.0,0.196817278862,0.16666667163372,2.43346571922302,1.0,-0.407630890607834,37.3239860534668,0.0,8.61584568023682,5.81609010696411,1.55989801883698,0.851673781871796,-0.061580378562212,34.8451194763184,15.8731393814087,1589.08996582031,0.764832019805908,50.6835289001465,0.0359046123921871,69.4800033569336,4.21094274520874,0.0613085217773914,52.4173965454102,0.20310840010643,0.0,53.022144317627,12.1427717208862,0.0,0.57235711812973,7.57119989395142,0.0
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%29,9.95490550994873,0.0,0.433186739683151,0.811611413955688,0.0,0.098470412194729,0.963741898536682,2.90400981903076,0.266136974096298,0.0,0.189678534865379,1.5,1.98200595378876,0.0,-0.200005933642387,16.8544330596924,0.0,2.02732348442078,3.53277564048767,1.24642074108124,0.843063175678253,0.186295419931412,16.3292026519775,5.19102096557617,1234.0400390625,0.787663698196411,21.6302623748779,-0.198853492736816,,3.28384494781494,0.0625831782817841,22.3257579803467,0.0895030573010445,0.0,20.9344120025635,6.55401659011841,1.0,0.0,3.81096410751343,0.0
InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,16.7507877349854,0.0,4.38178062438965,1.85355341434479,0.0,0.0,6.58407163619995,13.5658483505249,0.595385253429413,0.0,0.0,0.0,13.7110996246338,0.0,-0.470932185649872,57.9097175598145,0.0,1.89464569091797,0.0,11.2262506484985,0.808009207248688,0.397346585988998,55.9487342834473,0.0,1258.09997558594,12.0262660980225,74.1847991943359,-0.366467952728271,171.320007324219,0.0,0.0,61.4398422241211,0.186016753315926,2.0,67.8181686401367,9.83364868164062,0.0,1.44224953651428,8.0,0.0
InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,12.8436946868896,0.0,1.22461128234863,1.58251559734344,0.0,0.444055199623108,2.4761700630188,3.87249732017517,0.303102254867554,3.0,0.0,0.0,2.69311714172363,1.0,-0.192894443869591,46.4004707336426,0.0,0.0,3.20884418487549,1.10713028907776,0.775565028190613,0.101045526564121,25.0254306793213,2.17637634277344,721.059997558594,0.616293370723724,43.0775604248047,-0.0436875633895397,45.6100006103516,6.10283517837524,0.0,53.3813018798828,-0.0335948430001736,0.0,44.2185325622559,7.34999990463257,0.0,0.0,5.77777767181396,0.0
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,11.675443649292,0.0,0.571664392948151,1.07690334320068,0.0,0.123358629643917,1.19823515415192,3.36758232116699,0.205220639705658,2.0,0.359116762876511,3.30192732810974,2.1705105304718,0.0,-0.0579583048820496,36.8654594421387,0.0,6.70422315597534,5.29643678665161,1.30794787406921,0.803559899330139,-0.0761639997363091,27.2881927490234,12.4174356460571,520.059997558594,0.587034225463867,39.8564071655273,-0.050009161233902,,0.0,0.100771859288216,45.4246215820312,0.0303353201597929,0.0,42.3315277099609,6.84000015258789,0.0,0.0,3.44250011444092,0.0
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%29,13.5449914932251,0.0,1.35506510734558,3.33808398246765,0.0,0.310302168130875,2.14605331420898,3.63772749900818,0.37146258354187,0.0,0.124002821743488,0.0,2.70903849601746,6.0,-0.0953986644744873,35.2145195007324,0.0,0.5,6.35979080200195,1.62452936172485,0.879561185836792,-0.0313447676599026,34.9408378601074,5.60793161392212,1175.10998535156,0.939735293388367,45.5904998779297,0.0448005571961403,140.059997558594,7.77664518356323,0.0460156425833702,48.3741340637207,-0.0466497465968132,0.0,58.9513359069824,7.92000007629395,0.0,0.0,4.9886622428894,3.1143274307251
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%2C1-2H3,16.1278419494629,0.534522473812103,1.76344215869904,2.38108277320862,0.496193736791611,0.193447262048721,2.27008318901062,4.81392240524292,0.444388508796692,,1.37706232070923,0.0,3.14340925216675,,-0.260513782501221,43.7489128112793,0.407229274511337,13.4274263381958,5.31624794006348,2.2006471157074,0.567440748214722,0.089429996907711,33.5639343261719,16.5227203369141,1654.05004882812,1.0022120475769,51.7153396606445,-0.0248885825276375,35.5299987792969,3.33362126350403,0.644676744937897,41.5564880371094,-0.0457441247999668,,44.7920532226562,9.0,0.0,0.200000002980232,5.51770114898682,0.0
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%2C1-3H3,13.8732557296753,0.0,2.06355404853821,2.67547678947449,0.144337564706802,0.849341630935669,3.23851037025452,4.57131814956665,0.268169939517975,1.0,0.193289935588837,0.5,2.66143131256104,0.0,-0.138427585363388,30.5671863555908,0.0559016987681389,9.97135829925537,0.333333343267441,1.82313895225525,0.753670692443848,-0.0216099880635738,25.4747428894043,6.61037969589233,1884.05004882812,1.1090407371521,38.2844696044922,0.0330466330051422,,0.948683321475983,0.0709031298756599,35.4500503540039,-0.00495807779952884,0.0,28.3326835632324,7.05078125,1.0,0.0,4.73338222503662,0.0
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%2C6H2,11.7990818023682,0.0,0.781547605991364,1.45614206790924,0.269337564706802,0.100940354168415,1.46335124969482,3.77241659164429,0.556942045688629,2.0,0.415894269943237,0.5,2.91507625579834,0.0,-0.32766792178154,37.0544090270996,0.0975683629512787,7.40685415267944,1.65096366405487,1.63957619667053,0.487597167491913,-0.036921925842762,27.4227561950684,8.03965854644775,954.070007324219,1.09604012966156,41.9586868286133,0.112313844263554,,0.0,0.136699184775352,39.6925430297852,-0.0099572381004691,0.0,52.5285339355469,5.78000020980835,0.0,0.5,2.88000011444092,0.0
InChI%3D1S%2FC18H16N2O8S2.2Na%2Fc1-10-7-14%2816%2828-2%299-17%2810%2930%2825%2C26%2927%2919-20-18-13-5-4-12%2829%2822%2C23%2924%298-11%2813%293-6-15%2818%2921%3B%3B%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29%3B%3B%2Fq%3B2%2A%2B1%2Fp-2,15.6723747253418,0.951699912548065,0.959954500198364,4.23780965805054,0.0,0.187585175037384,1.97521138191223,4.89105367660522,0.851128816604614,0.0,0.456724375486374,1.0,3.23304295539856,5.0,-0.415900856256485,56.4988059997559,0.0,5.10164070129395,9.98697566986084,2.14196872711182,0.8843874335289,-0.0340497530996799,52.3666000366211,18.3914585113525,1124.14001464844,1.27649462223053,64.6439895629883,0.0627593323588371,181.850006103516,3.7789294719696,0.146474793553352,68.2649993896484,-0.0257586054503918,0.0,64.4783782958984,11.6201581954956,0.0,0.0,7.01424360275269,2.97264456748962
InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,11.2868919372559,0.825481832027435,1.22706735134125,1.83601915836334,0.0,0.0480260848999023,2.21410799026489,4.47626686096191,0.470208436250687,0.0,0.155437618494034,0.0,2.09586048126221,2.0,-0.380379468202591,33.0105018615723,0.0,1.65096366405487,1.65096366405487,1.16360104084015,0.866260826587677,0.348315328359604,32.4600944519043,5.85380077362061,569.080017089844,0.720294833183289,41.1643333435059,-0.233015611767769,103.730003356934,2.36193585395813,0.0446354746818542,37.6506958007812,-0.00694260140880942,1.0,31.6485385894775,6.25,0.0,1.5,4.0,0.5
InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,10.1073045730591,0.0,0.332189947366714,0.538451671600342,0.0,0.0912870913743973,0.930532336235046,3.62861251831055,0.206883445382118,0.0,0.0589255653321743,0.0,2.82641243934631,1.0,-0.173496082425117,21.2622108459473,0.0,7.47801208496094,0.5,1.89902973175049,0.787467896938324,0.13592617213726,18.1702175140381,5.72054958343506,1043.03002929688,0.932142496109009,24.3916702270508,-0.0589711889624596,45.6100006103516,1.17348229885101,0.0456435456871986,22.8344020843506,-0.0123607590794563,0.0,23.670093536377,6.47750854492188,0.0,0.0,3.59183669090271,0.0
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,4.80909824371338,0.0,1.4578629732132,0.577350258827209,0.0,0.0,0.0,0.0,0.129209727048874,2.0,0.0,0.0,0.0,0.0,-0.09635528922081,62.6835975646973,0.0,0.0,0.0,0.0,0.57229346036911,0.031750425696373,12.5561504364014,0.0,4.03000020980835,0.0,47.9866561889648,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,,0.0
InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,8.2148380279541,0.0,1.90415191650391,1.7990380525589,0.0,0.248977497220039,1.43480038642883,1.79692077636719,0.240633562207222,4.0,0.125,0.0,1.04569065570831,0.0,-0.139710411429405,42.2110023498535,0.0,2.38110160827637,0.5,0.757674813270569,0.622553586959839,-0.0379353202879429,19.1393203735352,3.30192732810974,86.0500030517578,0.24280709028244,49.8860397338867,0.115531235933304,,0.0,0.035155788064003,30.2516899108887,-0.0812270641326904,0.0,24.613899230957,3.1640625,0.0,0.0,2.5,0.0
InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,15.0960817337036,1.15470051765442,1.16998076438904,1.52015936374664,0.0,0.0912870913743973,1.66264796257019,3.97332954406738,0.605052053928375,0.0,0.0,0.125,1.43757474422455,2.0,-0.452640533447266,43.9210891723633,0.0,0.0,1.17598414421082,0.721085786819458,0.823184490203857,0.20611684024334,34.3384819030762,0.0,1024.10998535156,0.427973181009293,44.6973533630371,-0.0712106227874756,159.699996948242,5.14380168914795,0.0,46.1549682617188,0.17953260242939,0.0,33.7734718322754,11.5520000457764,0.0,0.16666667163372,9.58579921722412,0.16666667163372
InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,6.07311105728149,0.70710676908493,0.17838516831398,0.607487261295319,0.0,0.0306620299816132,0.367900490760803,1.30935895442963,0.340864390134811,0.0,0.131445854902267,0.0,0.756208419799805,1.0,-0.202411592006683,13.3234071731567,0.0,3.96540641784668,2.38110160827637,0.424472123384476,0.826429426670074,0.106573946774006,12.3283681869507,5.55315780639648,251.029998779297,0.131597489118576,16.1028366088867,-0.161003842949867,46.5299987792969,1.04004192352295,0.0263114888221025,16.6567363739014,0.117230847477913,0.0,13.2093982696533,4.13265323638916,1.0,0.0,2.21453285217285,0.25
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,3.97903060913086,0.0,0.841697573661804,0.577350258827209,0.0,0.0,0.0,0.0,0.146240457892418,3.0,0.0,0.0,0.0,0.0,-0.109680347144604,27.1382598876953,0.0,0.0,0.0,0.0,0.65023946762085,0.0365601144731045,8.85521221160889,0.0,4.03000020980835,0.0,26.1382598876953,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.33333337306976,0.0,0.0,,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%29,11.0421352386475,0.0,0.870458662509918,2.26496386528015,0.0,0.0830857455730438,1.23224484920502,3.15368890762329,0.347420930862427,0.0,0.309195280075073,1.5,2.12812280654907,2.0,-0.224305689334869,28.1166439056396,0.0,3.12415194511414,2.60639142990112,1.27753162384033,0.589676976203918,0.152023047208786,29.893159866333,7.8993673324585,814.070007324219,0.815415441989899,38.7982025146484,-0.183246836066246,106.349998474121,2.90183520317078,0.0762082859873772,37.8885307312012,0.144401669502258,0.0,34.2134399414062,6.18549346923828,0.0,0.0,4.23140478134155,0.5
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%2C1-4H3,15.4648294448853,0.0,1.16746771335602,3.19125032424927,0.0,0.169986292719841,1.84358870983124,4.34520292282104,0.857136726379395,0.0,0.133322894573212,0.0,3.13783168792725,2.0,-0.430049121379852,46.6746520996094,0.0,0.0,15.1628198623657,2.4225537776947,0.974239230155945,-0.0663617625832558,35.5846214294434,4.05879878997803,1081.09997558594,1.64914071559906,55.6983947753906,0.26993465423584,,8.76601886749268,0.03891396895051,59.3024444580078,-0.124661579728127,0.0,78.2380828857422,9.27392292022705,0.0,0.0,5.48960304260254,0.16666667163372
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,10.2674617767334,0.0,1.30930733680725,1.15470051765442,0.0,0.857142865657806,4.48108768463135,5.8567099571228,0.298728197813034,6.0,0.222222223877907,0.0,3.38137316703796,0.0,3.46944695195361e-18,58.2765197753906,0.0,0.0,9.1254653930664,1.95223665237427,0.530963182449341,-0.149364098906517,23.7104244232178,0.0,192.059997558594,0.998824298381805,41.4208488464355,-0.0746820494532585,0.0,0.0,0.251976311206818,90.6973724365234,-3.46944695195361e-18,0.0,69.986946105957,3.3950617313385,0.0,0.0,1.5625,0.0
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%29,14.6855134963989,0.0,0.988576531410217,1.5705144405365,0.078567422926426,0.241781085729599,2.31317949295044,6.12692928314209,0.37355563044548,1.0,0.63140082359314,0.0,4.58054256439209,1.0,-0.308638036251068,39.1094207763672,0.0912870913743973,8.24514579772949,6.71446418762207,3.05255317687988,0.705205738544464,0.294597148895264,31.7864189147949,14.9977378845215,1610.06005859375,1.60999727249146,49.5980377197266,-0.258606433868408,,2.43554353713989,0.375352025032043,48.5722770690918,0.110896676778793,0.0,46.444953918457,7.92000007629395,1.0,0.0,4.15879011154175,0.25
InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,7.7986364364624,0.40824830532074,0.150623053312302,0.6910440325737,0.0,0.0111803403124213,0.224165916442871,1.00571620464325,0.561537504196167,0.0,0.0,0.965489387512207,0.526973247528076,0.0,-0.271026283502579,17.7633590698242,0.0,0.16666667163372,1.65096366405487,0.200148522853851,0.754280507564545,0.0140708051621914,15.5468530654907,2.2941734790802,347.070007324219,0.0807488411664963,18.6816806793213,-0.213020637631416,110.559997558594,1.38959658145905,0.0,19.9307346343994,0.333767771720886,0.0,21.285530090332,8.31999969482422,2.0,0.0,6.1875,0.25
InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,10.0132293701172,0.0,1.06573784351349,1.77670896053314,0.0,0.333333343267441,1.93594992160797,3.17798519134521,0.112190566956997,0.0,0.25,0.0,1.92286026477814,0.0,-0.0363869480788708,18.5489387512207,0.0,8.69190216064453,1.53261888027191,1.19927704334259,0.53996217250824,-0.0228597111999989,18.6641845703125,12.3619976043701,884.02001953125,0.683928191661835,27.3283672332764,0.000379105564206839,40.4599990844727,2.52982211112976,0.0526229776442051,27.3283672332764,0.0169616639614105,0.0,20.6641845703125,5.32544374465942,2.0,0.0,3.0625,0.100000001490116
InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,10.2603712081909,0.0,0.791864573955536,1.51341998577118,0.0,0.0,0.606863439083099,1.75650143623352,0.357147037982941,1.0,0.164266422390938,4.0612621307373,1.32265496253967,0.0,-0.330898225307465,24.5126934051514,0.0,0.0,3.39504766464233,0.715730845928192,0.99538516998291,0.350153028964996,18.6135902404785,0.0,879.059997558594,0.528456151485443,28.0692024230957,-0.387172669172287,88.1999969482422,5.71476173400879,0.0365953594446182,22.7315120697021,0.27184471487999,0.0,27.7362632751465,5.91499996185303,0.0,0.0,5.03999996185303,0.0
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%2C1-2H3,18.6054344177246,0.534522473812103,2.54304909706116,2.51029205322266,0.496193736791611,0.213089123368263,2.83225297927856,5.32317113876343,0.536445260047913,0.0,1.35620033740997,0.0,3.59800577163696,1.0,-0.258158951997757,117.199577331543,0.407229274511337,12.9015808105469,7.59643507003784,2.79886937141418,0.754033982753754,-0.00556599581614137,43.1319961547852,18.8104515075684,1645.06005859375,1.34226477146149,98.1608352661133,0.081038810312748,59.3199996948242,3.7276782989502,0.958907663822174,54.6780128479004,-0.149652361869812,0.0,67.4264526367188,9.87128162384033,0.0,0.200000002980232,5.79561042785645,0.0
InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,13.0916547775269,0.0,0.641170024871826,2.86796498298645,0.0,0.14286008477211,1.29876804351807,3.28121733665466,0.491315126419067,0.0,0.146608799695969,0.0,2.40479063987732,4.0,-0.188489630818367,33.0439605712891,0.0,3.58146524429321,6.08364343643188,1.59360158443451,0.838267922401428,0.0322883389890194,28.9563312530518,7.89949941635132,1129.10998535156,0.937587320804596,45.7906455993652,-0.0117731476202607,97.5400009155273,1.8851683139801,0.0436439104378223,50.0554466247559,0.0456072092056274,0.0,63.384033203125,9.08734703063965,0.0,0.0,5.25,1.44224953651428
InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,12.8878450393677,0.666666686534882,2.5055718421936,1.71992516517639,0.0641500279307365,0.079460509121418,4.90544033050537,8.28730201721191,0.626493692398071,0.0,0.624990701675415,0.0,4.34345674514771,2.0,-0.464217036962509,40.3637847900391,0.0279508493840694,4.28426074981689,4.24264049530029,2.91153860092163,0.806312084197998,0.44041919708252,40.1371078491211,8.50282955169678,682.080017089844,2.15002489089966,55.0812911987305,-0.508147478103638,,1.23442685604095,0.149904772639275,49.0133743286133,0.384630620479584,1.0,40.2656517028809,6.18549346923828,0.0,0.5,3.02958583831787,0.25
InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,4.33396482467651,0.0,0.17076064646244,0.577350258827209,0.0,0.0,0.197177410125732,0.893088161945343,0.0707517489790916,0.0,0.16666667163372,0.0,0.474321842193604,0.0,-0.0212392676621675,9.13445663452148,0.0,3.30192732810974,0.333333343267441,0.308288514614105,0.683557331562042,-0.00484593026340008,8.49827766418457,5.65685415267944,169.020004272461,0.0569202154874802,10.9965543746948,-0.00194008101243526,46.25,0.0,0.0284601077437401,7.99655437469482,-0.026567917317152,0.0,2.49827718734741,2.51999998092651,1.0,0.0,1.79999995231628,0.0
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%2C1H3,10.6768608093262,0.63245552778244,0.646127700805664,1.17394018173218,0.078567422926426,0.135417431592941,1.37785613536835,3.47922301292419,0.512093722820282,1.0,0.564138054847717,0.0,2.80981612205505,2.0,-0.327829599380493,33.5239028930664,0.0684653222560883,2.9685697555542,4.42733764648438,1.77165150642395,0.70807957649231,0.0792026743292809,25.1182308197021,8.82600879669189,512.059997558594,1.07084047794342,39.7356758117676,0.179964393377304,,0.90000730752945,0.294904977083206,39.1227722167969,-0.339133769273758,0.0,42.0643920898438,5.76000022888184,0.0,0.0,2.87970614433289,0.200000002980232
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%2C1-3H3,11.8807916641235,1.09204828739166,0.567105054855347,1.30111408233643,0.117851130664349,0.120946258306503,1.17084240913391,3.13614439964294,0.697533071041107,0.0,0.321975260972977,0.0,2.27128291130066,2.0,-0.454382598400116,23.8178520202637,0.0456435456871986,4.15956974029541,4.25141477584839,1.29280471801758,0.720990002155304,-0.00527224410325289,24.0172805786133,9.96413612365723,1141.06005859375,0.69880086183548,33.7606239318848,0.303887844085693,,4.62200880050659,0.0876165553927422,36.3140907287598,-0.180739358067513,0.0,38.8714981079102,7.31985712051392,0.0,0.16666667163372,3.62130188941956,0.200000002980232
InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,12.2996616363525,0.0,1.19112622737885,1.79397916793823,0.0,0.249260321259499,2.42541885375977,4.62678146362305,0.254031389951706,2.0,0.345369756221771,0.0,2.782062292099,0.0,-0.0880661234259605,36.3344345092773,0.0,6.93297576904297,4.83240985870361,1.86355423927307,0.804376721382141,-0.0435420349240303,24.9000301361084,8.69058513641357,1027.05004882812,0.898856818675995,38.8552474975586,-0.00631338218227029,52.8199996948242,1.13216090202332,0.198461979627609,54.7174377441406,-0.0152223883196712,0.0,35.388484954834,6.18549346923828,2.0,0.0,3.36596059799194,0.142857149243355
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,5.67926454544067,0.0,0.363210737705231,0.760079681873322,0.0,0.0833333358168602,0.69114488363266,1.49049186706543,0.0577729977667332,0.0,0.20412415266037,0.0,0.725598752498627,0.0,-0.0197718162089586,9.77446937561035,0.0,1.65096366405487,1.65096366405487,0.430706411600113,0.680061638355255,-0.0144942896440625,9.33209228515625,5.85380077362061,289.010009765625,0.136375516653061,12.6641836166382,0.00738464342430234,20.2299995422363,3.14734530448914,0.0588708110153675,10.6641836166382,0.00387056428007782,0.0,4.66418409347534,2.72222232818604,1.0,0.0,1.70414197444916,0.0
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,7.57215070724487,0.825481832027435,0.414266437292099,1.18972265720367,0.0,0.0,0.464261829853058,1.58915197849274,0.582213878631592,0.0,0.184195280075073,0.0,1.2160941362381,1.0,-0.398548871278763,15.0978765487671,0.0,0.0,2.38110160827637,0.584344267845154,0.728322267532349,0.249255999922752,14.3246440887451,2.30940103530884,544.039978027344,0.368961304426193,20.9801425933838,-0.252439826726913,44.7599983215332,4.44007921218872,0.0546201802790165,14.9925518035889,0.194190248847008,0.0,15.2093982696533,4.296875,0.0,1.19055080413818,3.515625,0.0
InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,9.53707218170166,0.333333343267441,0.547590792179108,0.964203774929047,0.0,0.0186339002102613,0.777153849601746,2.18402051925659,0.343046694993973,0.0,0.142258897423744,0.0,1.08266484737396,1.0,-0.201913923025131,59.5270042419434,0.0,3.30192732810974,0.965489387512207,0.794103801250458,0.788285791873932,-0.0171118266880512,21.5350666046143,6.29469060897827,443.049987792969,0.357253581285477,31.9350109100342,0.130103036761284,41.5699996948242,1.3811993598938,0.0684433579444885,30.9622116088867,-0.0985023230314255,0.0,19.6457843780518,5.77777767181396,0.0,0.0,3.96000003814697,0.0
InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,8.64336585998535,0.0,0.488216191530228,1.24401688575745,0.0,0.0430331490933895,0.835825800895691,2.660893201828,0.107339143753052,0.0,0.485667705535889,0.0,1.85645461082458,0.0,-0.0393045656383038,17.079963684082,0.0,6.71303987503052,5.5365195274353,1.37801265716553,0.991508066654205,-0.0116993337869644,18.6647415161133,16.7830562591553,601.030029296875,0.744451701641083,27.3294811248779,-0.0403198376297951,,0.0,0.114339932799339,26.4956665039062,0.0541238822042942,0.0,19.3847179412842,4.34911251068115,0.0,0.0,2.20415234565735,0.0
InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,6.24264049530029,0.0,1.70710682868958,1.20710682868958,0.0,0.0,1.70710682868958,2.91421365737915,0.113983675837517,0.0,0.176776692271233,0.0,2.06066012382507,0.0,-0.0817670300602913,8.35998821258545,0.0,6.08364343643188,0.0,1.45710682868958,0.494674324989319,0.0183147843927145,8.66474056243896,0.0,520.010009765625,0.5,11.3323707580566,0.00603675283491611,,0.0,0.25,7.16618537902832,0.000423653342295438,0.0,2.0,2.08264470100403,0.0,0.0,1.79999995231628,0.0
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,5.69027423858643,0.0,0.857142865657806,0.666666686534882,0.0,0.551020383834839,1.94381725788116,1.71428573131561,0.20918470621109,4.0,0.0,0.0,0.0,0.0,-0.0697282329201698,36.8510131835938,0.0,0.0,1.0,0.0,0.564376294612885,-0.104592353105545,12.8069496154785,0.0,19.0400009155273,0.0,29.2324562072754,0.0697282329201698,0.0,0.0,0.0,34.8510131835938,0.0,0.0,0.0,2.22222232818604,0.0,0.0,3.0,0.0
InChI%3D1S%2FC22H19Cl2NO3%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%2C1-2H3,16.9452991485596,0.534522473812103,1.80074167251587,2.51029205322266,0.496193736791611,0.213089123368263,2.40368151664734,5.04648208618164,0.558789670467377,2.0,1.35620033740997,0.0,3.29991459846497,1.0,-0.271676242351532,46.1089019775391,0.407229274511337,12.9015808105469,7.59643507003784,2.28256034851074,0.751866400241852,-0.000114276852400508,35.7301216125488,18.8104515075684,1645.06005859375,1.07736527919769,55.2136192321777,0.0854881331324577,59.3199996948242,3.7276782989502,0.635506510734558,47.2761383056641,-0.148586750030518,0.0,52.6226997375488,9.87128162384033,0.0,0.200000002980232,5.79561042785645,0.0
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%2C1-3H3,12.814884185791,0.333333343267441,1.84972977638245,2.32824087142944,0.144337564706802,0.258731633424759,1.87243902683258,3.476322889328,0.418490797281265,1.0,0.249296993017197,0.5,2.07447123527527,0.0,-0.232851639389992,30.3416557312012,0.0559016987681389,4.35397911071777,2.10257887840271,1.34212267398834,0.803851842880249,-0.0349109284579754,25.1389274597168,8.45763683319092,1469.06005859375,0.743900299072266,37.5021171569824,0.091221734881401,60.1699981689453,3.04879641532898,0.0746473297476768,35.7742614746094,-0.0585300773382187,0.0,32.7127952575684,6.84000015258789,1.0,0.0,4.4963264465332,0.0
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,6.97463417053223,0.5,0.314686119556427,0.577350258827209,0.0,0.0,0.444746911525726,1.40790450572968,0.279083609580994,0.0,0.0,0.333333343267441,0.294998288154602,0.0,-0.215917870402336,18.3966674804688,0.0,0.0,0.333333343267441,0.167138949036598,0.92638772726059,0.0902719870209694,14.0557765960693,0.0,271.049987792969,0.0954124182462692,16.3291130065918,0.0347242802381516,79.4800033569336,2.21041893959045,0.0,13.6323146820068,-0.0830821320414543,0.0,8.66633987426758,5.76000022888184,1.0,0.0,5.53086423873901,0.0
InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,12.9795970916748,0.333333343267441,2.45992827415466,1.58864283561707,0.0,0.0501469224691391,4.74324178695679,8.13727188110352,0.504751443862915,,0.280444771051407,1.0,4.12775993347168,1.0,-0.357576221227646,40.3092918395996,0.0,4.11402320861816,2.38110160827637,2.71691417694092,0.93858164548874,0.293909937143326,40.5249900817871,6.5518536567688,814.090026855469,1.82020795345306,54.220458984375,-0.354140281677246,130.029998779297,0.863054394721985,0.0595027692615986,48.3471717834473,0.258502542972565,,37.1948661804199,6.63520431518555,0.0,0.5,3.55555558204651,0.0
InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,10.8562278747559,0.0,1.04010343551636,1.21886551380157,0.0,0.0559016987681389,0.913992822170258,2.49090623855591,0.208113744854927,0.0,0.0,0.0,1.89851129055023,1.0,-0.177168428897858,21.2622108459473,0.0,0.94494080543518,0.908560276031494,1.3264023065567,0.759527564048767,0.144861578941345,17.1702175140381,3.91332173347473,1114.03002929688,0.772484064102173,23.2254848480225,-0.0708579793572426,45.6100006103516,4.93842363357544,0.0,20.1667728424072,-0.00427625421434641,0.0,21.5020313262939,7.3125,0.0,0.0,7.03999996185303,0.0
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%2C1-3H3,15.1015119552612,0.5,1.09606504440308,3.12221479415894,0.144337564706802,0.152135610580444,1.70890617370605,4.59855556488037,0.971291303634644,0.0,0.229547947645187,0.25,3.59945678710938,1.0,-0.551568448543549,41.9068870544434,0.136930644512177,1.02598559856415,15.1628198623657,2.37747883796692,0.880534887313843,-0.0241425950080156,34.9095115661621,7.61990022659302,1286.09997558594,1.67750775814056,56.8059005737305,0.236136689782143,,6.76752805709839,0.107379287481308,55.9631538391113,-0.121181078255177,0.0,73.9738082885742,9.0,0.0,0.0,5.09342575073242,0.0
InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,2.85546183586121,0.0,0.0456435456871986,0.40824830532074,0.0,0.0,0.0456435456871986,0.193349167704582,0.178043529391289,0.0,0.0,0.0,0.0,6.0,0.0247188322246075,20.7267780303955,0.0,1.5,1.5,0.0,0.493672311306,0.0253361593931913,18.8193511962891,6.2402515411377,114.089996337891,0.0,26.3130702972412,-0.00217214855365455,102.419998168945,0.0,0.0,25.9822158813477,-0.204676657915115,0.0,23.5636234283447,5.36507940292358,0.0,0.0,3.5,3.1143274307251
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,7.6492862701416,1.5,0.553819298744202,1.33502495288849,0.0,0.0,0.504617691040039,1.21125984191895,0.62253075838089,2.0,0.0,0.0,0.517270445823669,1.0,-0.606948912143707,35.1737976074219,0.0,0.0,0.0,0.284269422292709,0.73873770236969,0.545852959156036,24.6407566070557,1.0,179.070007324219,0.146458253264427,34.3316535949707,-0.253500878810883,54.5699996948242,0.400000005960464,0.0,22.4316387176514,-0.153742998838425,1.0,22.2203903198242,4.79289960861206,0.0,1.5,4.44444465637207,0.0
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%29,19.0046310424805,0.0,1.96494150161743,5.04432916641235,0.0,0.0714285746216774,1.99808990955353,5.05960083007812,0.735583603382111,0.0,0.396553069353104,2.94168281555176,2.97998738288879,0.0,-0.513915777206421,45.4522171020508,0.0,18.7284889221191,2.6993362903595,2.0638587474823,0.81115710735321,0.177283003926277,41.8478088378906,20.1678562164307,2174.10009765625,1.10510015487671,68.5800476074219,0.0135939018800855,,1.35937869548798,0.12972991168499,59.6956214904785,-0.0489122979342937,0.0,48.4770889282227,12.69753074646,0.0,0.0,10.0017232894897,0.0
InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,5.36656332015991,0.0,12.960000038147,0.444444447755814,0.0,0.0,0.0,38.8800010681152,0.0,0.0,0.0,0.0,0.0,0.0,0.0,26.601655960083,0.0,0.0,0.0,0.0,0.898494958877563,0.0,39.9024810791016,0.0,24.0400009155273,0.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,0.0833333358168602,0.0,0.0,0.015625,0.0
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,4.12959432601929,0.0,0.0,0.0,0.0,0.0,0.0,0.534522473812103,0.0772592276334763,2.0,0.0,0.0,0.303045749664307,0.0,-0.0332078598439693,20.4255065917969,0.0,2.38110160827637,0.0,0.0,0.919496953487396,0.0113530382514,7.90347480773926,0.0,44.0200004577637,0.0,6.90347480773926,-0.0365978591144085,0.0,0.0,0.0,5.90347480773926,0.0198230687528849,0.0,8.71275329589844,4.0,0.0,0.0,4.0,0.0
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%29,39.455982208252,4.11645174026489,3.23596811294556,5.96148014068604,0.0833333358168602,0.592726051807404,6.3322696685791,14.2921676635742,2.11632251739502,0.0,1.31107461452484,0.0,10.8400774002075,1.0,-1.07766318321228,75.2025527954102,0.0416666679084301,13.1667699813843,0.0,7.5932936668396,0.8819180727005,-0.0454118326306343,78.3025741577148,45.442325592041,16417.150390625,4.62508964538574,121.437301635742,-0.134347945451736,,29.6177463531494,0.504789769649506,143.1455078125,0.215791299939156,0.0,151.914642333984,21.9657135009766,3.0,6.05961799621582,11.4667711257935,0.607379555702209
InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,7.94583129882812,0.0,0.440438449382782,1.63128232955933,0.0,0.0984888970851898,0.878476858139038,1.94183719158173,0.17491489648819,0.0,0.151780605316162,0.0,1.15422284603119,6.0,0.0169459618628025,21.7267780303955,0.0,0.5,3.53277564048767,0.676073610782623,0.495629847049713,0.0294029656797647,19.8193511962891,5.11154460906982,201.089996337891,0.311330437660217,28.3130702972412,0.0129863806068897,102.419998168945,2.0,0.0487841814756393,30.3145866394043,-0.214661285281181,0.0,29.8919906616211,5.55765581130981,0.0,0.0,3.25,3.1143274307251
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%2C1-4H3,15.078501701355,0.400000005960464,1.03424668312073,1.24198162555695,0.0,0.0644884407520294,1.66449368000031,4.98520183563232,0.404798656702042,0.0,0.182469829916954,0.0,4.0403413772583,2.0,-0.0324551537632942,30.8111476898193,0.0,4.64519691467285,6.38240623474121,2.33313965797424,0.812572479248047,-0.121960677206516,27.0554981231689,13.5262975692749,2139.05004882812,1.68657195568085,35.5004615783691,-0.177381709218025,81.0299987792969,4.58241033554077,0.0843168050050735,35.9912605285645,0.0492611974477768,0.0,42.7083549499512,10.7142858505249,0.0,0.0,6.57439422607422,0.25
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%2C1-7H3,15.439923286438,0.40824830532074,1.58550930023193,2.48138046264648,0.0,0.0,1.66695773601532,3.64492082595825,0.437928080558777,0.0,0.0,0.0,2.08273434638977,1.0,-0.264170497655869,24.3234062194824,0.0,7.21301317214966,1.57367265224457,1.06205248832703,0.956989407539368,0.0441020168364048,22.6604595184326,7.7428503036499,2563.03002929688,0.934358060359955,30.0991134643555,0.0228212457150221,35.5299987792969,5.29394674301147,0.0,25.3283672332764,-0.031683687120676,0.0,25.3246440887451,11.5226335525513,0.0,0.0833333358168602,13.1944446563721,0.0
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%29,8.29875659942627,0.0,0.541565895080566,1.0618349313736,0.0,0.0456435456871986,0.673308968544006,1.75364923477173,0.261200189590454,1.0,0.142258897423744,0.0,0.89448881149292,1.0,-0.227284252643585,22.2071990966797,0.0,3.30192732810974,0.965489387512207,0.660433828830719,0.756276845932007,0.191924899816513,16.1147556304932,6.29469060897827,420.040008544922,0.272253513336182,22.7027645111084,-0.0961920469999313,32.3400001525879,1.56827390193939,0.0453859269618988,20.730676651001,-0.00862500723451376,0.0,13.1144771575928,5.02422142028809,0.0,0.0,3.70370364189148,0.0
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.97489356994629,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.104592353105545,2.0,0.0,0.0,0.0,0.0,-0.0697282329201698,18.4255065917969,0.0,0.0,0.0,0.0,0.667447984218597,0.0174320582300425,5.90347480773926,0.0,10.0200004577637,0.0,8.71275329589844,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.0
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%2C1-2H3,13.0717735290527,1.5,0.804750144481659,1.93663287162781,0.0,0.171398758888245,1.72501111030579,3.59411907196045,0.666208922863007,4.0,0.198741674423218,0.0,2.09565162658691,1.0,-0.596909403800964,58.5993041992188,0.0,0.908560276031494,5.08567523956299,1.43395364284515,0.78622442483902,0.544003784656525,37.5442314147949,8.04132747650146,442.089996337891,0.720889091491699,50.7096786499023,-0.2851822078228,54.5699996948242,1.71603500843048,0.0812850072979927,63.0693283081055,-0.0866011530160904,1.0,62.7333717346191,7.13580226898193,0.0,1.5,4.23140478134155,0.0
InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,5.67926454544067,0.0,0.344576835632324,0.663854598999023,0.0,0.0645497217774391,0.616456806659698,1.43949389457703,0.0539319403469563,0.0,0.20412415266037,0.0,0.805660843849182,0.0,-0.0224312208592892,9.77446937561035,0.0,2.38110160827637,2.38110160827637,0.366929084062576,0.742395997047424,0.00621890975162387,9.33209228515625,4.58575630187988,289.010009765625,0.165854141116142,12.6641836166382,-0.0118222991004586,20.2299995422363,3.30192732810974,0.0588708110153675,12.3283681869507,0.00106863863766193,0.0,4.33209180831909,2.72222232818604,1.0,0.0,1.4693877696991,0.0
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%2C1-5H3,14.7491464614868,0.577350258827209,2.20462489128113,3.06455016136169,0.096225045621395,0.283064633607864,2.1981954574585,3.63718104362488,0.537991583347321,2.0,0.529612004756927,0.0,2.43437957763672,1.0,-0.350719213485718,40.4688911437988,0.0263523142784834,0.333333343267441,6.86643552780151,1.6330189704895,0.828353345394135,0.10136341303587,29.422477722168,6.50159645080566,1387.06994628906,0.932654917240143,47.8993873596191,0.00276576145552099,,7.28521108627319,0.13613785803318,51.720890045166,-0.052063200622797,0.0,54.5051040649414,6.85714292526245,0.0,0.16666667163372,4.30839014053345,0.0
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%2C22H2,14.1694602966309,0.0,1.31652355194092,4.2318811416626,0.078567422926426,0.309225648641586,2.51486754417419,4.86111354827881,0.949873328208923,2.0,0.583555698394775,0.0,3.59393405914307,1.0,-0.364611893892288,58.7799453735352,0.0430331490933895,0.721124768257141,8.22002506256104,2.21415400505066,0.854901134967804,-0.0919504836201668,41.481071472168,7.67534255981445,575.140014648438,1.25060284137726,77.2592468261719,0.177783161401749,,0.0,0.226470544934273,77.9726333618164,-0.412363022565842,0.0,86.0867233276367,7.78799343109131,0.0,0.0,4.54321002960205,0.0
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%29,15.8044118881226,0.428972601890564,0.88196462392807,4.52864742279053,0.0,0.0984628722071648,1.27839088439941,3.57955932617188,1.34256958961487,1.0,0.339632898569107,0.5,2.23681163787842,0.0,-0.888852179050446,55.5469589233398,0.0,3.48490142822266,8.71950435638428,1.30607664585114,0.477200388908386,0.337180703878403,42.2633094787598,13.0609283447266,772.150024414062,0.602151036262512,73.8060455322266,-0.0583386234939098,83.6399993896484,0.0,0.0780694037675858,73.2384414672852,-0.213429600000381,0.0,77.2206039428711,11.6201581954956,2.0,0.333333343267441,8.62809944152832,0.25
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%29,15.9684085845947,0.0,0.144337564706802,0.81649661064148,0.0,0.0,0.102062076330185,4.19156122207642,0.274783402681351,0.0,0.0,0.264566838741302,2.73532772064209,0.0,-0.218885973095894,27.5199165344238,0.0,25.3299427032471,0.0500000007450581,1.77255725860596,0.84510213136673,0.112157717347145,25.6618518829346,3.79973816871643,3625.07006835938,1.13911056518555,27.8246688842773,-0.0243804603815079,135.830001831055,0.0,0.0,23.3294811248779,-0.0056712687946856,0.0,22.3294811248779,20.3136005401611,0.0,0.0,24.0,0.0
InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,4.92996120452881,0.0,0.0707106813788414,0.288675129413605,0.0,0.0,0.100000001490116,1.35281479358673,0.149716675281525,0.0,0.0,0.0,0.858864784240723,0.0,-0.0923533365130424,9.13445663452148,0.0,5.84190702438354,0.0,0.538210809230804,0.443181872367859,0.0312913693487644,8.66446208953857,2.44179677963257,305.019989013672,0.341227769851685,10.2179288864136,-0.00867316219955683,,0.0,0.0,9.99655437469482,-0.00512320687994361,0.0,2.66418385505676,3.11111116409302,1.0,0.0,2.22222232818604,0.0
InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,12.2173748016357,0.0,1.41261446475983,1.80055010318756,0.0,0.112873218953609,2.60245728492737,4.85276556015015,0.587785661220551,3.0,0.205950379371643,0.0,2.19068694114685,0.0,-0.471382975578308,53.5998229980469,0.0,0.0,3.30192732810974,1.51746463775635,0.781722486019135,0.367950886487961,36.3745613098145,2.82842707633972,289.089996337891,0.818833470344543,51.1480140686035,-0.305433213710785,,1.48600459098816,0.0614824593067169,58.7547569274902,0.127777829766273,1.0,50.1561470031738,5.55765581130981,0.0,1.5,3.49519896507263,0.0
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%2C1-2H3,13.8193988800049,0.0,1.37206614017487,3.34349370002747,0.078567422926426,0.177370935678482,1.84699952602386,3.87579941749573,0.699753224849701,2.0,0.617656052112579,0.200000002980232,2.85938143730164,3.0,-0.46362242102623,51.3207092285156,0.0288675129413605,0.333333343267441,7.00029993057251,1.79836523532867,0.742529809474945,0.349033504724503,39.8184700012207,6.08969736099243,790.119995117188,1.00670182704926,55.7024345397949,-0.345245897769928,,3.11506390571594,0.159043774008751,59.2339859008789,0.101094111800194,0.0,74.6684112548828,7.08692455291748,0.0,0.0,4.34567880630493,0.595275402069092
InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,7.78142642974854,0.0,1.28307926654816,2.43428707122803,0.0,0.510542154312134,2.93629193305969,4.37070941925049,0.324301987886429,0.0,0.25,0.0,2.87352848052979,4.0,-0.0540415570139885,27.3533821105957,0.0,1.0,1.0,2.05656957626343,0.504784405231476,0.0306772291660309,28.9047393798828,1.63299322128296,352.059997558594,0.98984706401825,34.2243843078613,-0.144587486982346,,2.82842707633972,0.341446727514267,33.4524269104004,-0.192828223109245,0.0,21.5539665222168,2.75,0.0,0.0,1.70132327079773,1.62865054607391
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%29,8.82332038879395,0.5,0.540044903755188,1.18972265720367,0.0,0.0,0.483002573251724,1.60915231704712,0.300720065832138,1.0,0.142258897423744,0.0,1.07780790328979,0.0,-0.249794781208038,23.6216793060303,0.0,3.53277564048767,1.98270320892334,0.538180232048035,0.75388365983963,0.169149279594421,17.2803840637207,5.98511123657227,494.040008544922,0.276656687259674,24.7814311981201,-0.0679980739951134,41.8199996948242,2.49915194511414,0.043919637799263,20.3983058929443,0.0127077400684357,0.0,20.8851184844971,5.77777767181396,1.0,0.0,4.88888883590698,0.0
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%2C1-2H3,11.1448211669922,0.0,0.530440151691437,0.89516818523407,0.0,0.0559016987681389,1.14199006557465,3.53200483322144,0.237367153167725,1.0,0.142258897423744,0.0,2.34814858436584,1.0,-0.187085449695587,30.9749641418457,0.0,6.21063280105591,0.793700516223907,1.39078009128571,0.701908588409424,0.143806740641594,22.121955871582,8.25508785247803,784.039978027344,0.839963138103485,31.1289596557617,-0.082731194794178,45.6100006103516,1.10064244270325,0.0511388927698135,31.7450771331787,0.014423456043005,0.0,24.7933387756348,7.34999990463257,0.0,0.0,4.81663513183594,0.0
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%2C1-2H3,11.3802108764648,2.3292121887207,0.286596477031708,1.03224515914917,0.0,0.0448895953595638,0.571114242076874,2.26876330375671,0.850766003131866,0.0,0.096225045621395,0.0,1.45283901691437,3.0,-0.526425659656525,24.6468143463135,0.0,5.29627513885498,4.32963848114014,0.817119419574738,0.853896856307983,0.116195566952229,22.9888286590576,11.0235061645508,916.059997558594,0.387391597032547,30.31223487854,0.202155575156212,78.9000015258789,1.79132831096649,0.0277777779847383,32.2019500732422,-0.578171849250793,0.0,32.9776573181152,9.84959983825684,0.0,0.608220219612122,6.11999988555908,0.512992799282074
InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,7.25409173965454,0.0,0.400000005960464,1.5,0.0,0.0500000007450581,0.654698491096497,1.6722936630249,0.263083457946777,0.0,0.117851130664349,0.0,1.00931572914124,6.0,-0.214691951870918,21.8067417144775,0.0,1.5,0.0,0.667389750480652,0.517159879207611,0.38452285528183,20.3978710174561,0.0,231.119995117188,0.266233772039413,28.7212791442871,-0.391737699508667,,0.0,0.0424264073371887,27.6435871124268,0.226417884230614,0.0,26.2201118469238,5.36507940292358,0.0,0.0,3.5,3.1143274307251
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%29,8.60305976867676,0.0,0.34552201628685,0.666666686534882,0.240562617778778,0.0502961166203022,0.851616382598877,3.66204619407654,0.195644080638885,0.0,0.537174642086029,1.14471423625946,2.94604754447937,0.0,-0.12717941403389,21.2077178955078,0.212861090898514,4.68483638763428,3.30192732810974,1.62337851524353,0.700689017772675,-0.0122238481417298,20.3366813659668,8.68047523498535,659.039978027344,1.03595471382141,27.4727191925049,0.0627132728695869,,0.0,0.215128555893898,20.3868732452393,-0.0218615140765905,0.0,19.2240390777588,3.86776852607727,0.0,0.0,1.75999999046326,0.0
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,9.33009624481201,0.70710676908493,0.447005808353424,0.981125235557556,0.0,0.0706435441970825,0.739745199680328,1.8198299407959,0.500825941562653,0.0,0.0,0.333333343267441,0.94701474905014,1.0,-0.35731640458107,23.5311241149902,0.0,0.0,1.31037068367004,0.480935782194138,0.685501217842102,0.0755857601761818,18.8864231109619,0.0,494.070007324219,0.123080663383007,23.3808555603027,0.117517948150635,99.7900009155273,3.5361020565033,0.0,27.8798160552979,-0.0335905402898788,0.0,22.164493560791,7.3125,1.0,0.0,5.48096895217896,0.16666667163372
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%29,13.4924612045288,0.852802872657776,0.479077249765396,1.48803389072418,0.0,0.0166666675359011,0.662158608436584,2.47907018661499,0.74254035949707,0.0,0.117851130664349,1.67667174339294,1.56766033172607,0.0,-0.68756365776062,38.7933349609375,0.0,3.96540641784668,4.32350397109985,0.95037716627121,0.944871068000793,0.554872155189514,28.6616039276123,6.8165454864502,834.099975585938,0.393195003271103,41.601375579834,-0.386142015457153,185.960006713867,2.11601543426514,0.0248451996594667,38.6935348510742,0.212169349193573,0.0,48.4480857849121,10.7142858505249,2.0,0.090909093618393,7.90842866897583,0.090909093618393
InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,1.11535501480103,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.156959161162376,0.0,0.0,0.0,0.0,1.0,-0.0784795805811882,2.77446913719177,0.0,0.0,0.0,0.0,0.668335676193237,0.0,1.33209192752838,0.0,7.01000022888184,0.0,0.0,0.0,17.0699996948242,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0
InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,13.4536924362183,0.0,4.52800750732422,2.48743677139282,0.0,0.0,4.59107398986816,8.61229228973389,0.323013633489609,0.0,0.0,0.0,8.20345878601074,0.0,-0.255111306905746,40.5826110839844,0.0,0.75,0.0,5.30291700363159,0.921144008636475,0.203384175896645,36.3139381408691,0.0,1015.05999755859,5.70128536224365,52.6656303405762,-0.193389430642128,110.959999084473,0.0,0.0,36.389705657959,0.121190220117569,1.0,41.1720733642578,6.55401659011841,0.0,0.5,7.875,0.0
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%2C1-2H3,15.1030654907227,1.43587291240692,0.420629739761353,1.56771421432495,0.0,0.0478688888251781,0.750617384910583,3.82730865478516,0.386456578969955,0.0,0.142717450857162,0.0,2.55548405647278,5.0,-0.135092437267303,31.3667907714844,0.0,13.2283449172974,4.64039134979248,1.68630254268646,0.354521036148071,-0.0165358185768127,29.5425109863281,12.7224225997925,1850.07995605469,1.02587997913361,38.6448822021484,-0.00755815440788865,94.5800018310547,1.35085594654083,0.0418704636394978,42.0888671875,0.0452958308160305,0.0,47.7721710205078,13.2231407165527,0.0,0.0,8.71005916595459,2.07621812820435
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%2C1-3H3,19.0305862426758,0.0,2.07464027404785,4.28878307342529,0.0,0.663078248500824,4.47846221923828,7.38569402694702,0.962012469768524,1.0,0.679380238056183,0.0,6.01271295547485,3.0,-0.161313682794571,49.4029502868652,0.0,1.0,33.2407188415527,4.43105220794678,0.935397028923035,-0.00809720903635025,42.6053047180176,6.67383241653442,2359.1201171875,2.89141702651978,73.2652435302734,-0.364670753479004,201.850006103516,9.74951362609863,0.275249153375626,102.415489196777,-0.260594606399536,0.0,127.433067321777,8.79084300994873,6.0,0.0,3.51734066009521,6.59288120269775