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

SMILES,FNSA-1,bpol,RPSA,FNSA-2,RPCG,RNCS,FNSA-3,nHBAcc,RPCS,RHSA,FPSA-1,PPSA-1,PNSA-1,FPSA-2,TPSA,DPSA-1,FPSA-3,PNSA-3,WPSA-1,WNSA-1,PPSA-3,THSA,WPSA-3,apol,RNCG
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InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,,16.4736557006836,,,,,,3.0,,,,,,,,,,,,,,,,29.5843448638916,
InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.390865981578827,16.7164840698242,0.377481877803802,-0.577378869056702,0.251325368881226,6.33033037185669,-0.0944852605462074,5.0,1.27251887321472,0.622518122196198,0.609134018421173,222.899047851562,143.028717041016,0.899799764156342,138.131103515625,79.8703308105469,0.0387501157820225,-34.574779510498,81.5649490356445,52.3381767272949,14.1797428131104,227.796661376953,5.18876123428345,26.6875152587891,0.234970092773438
InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.243920087814331,12.1168632507324,0.0808432698249817,-0.147359997034073,0.202220171689987,14.086841583252,-0.047132421284914,2.0,4.38405418395996,0.919156730175018,0.756079912185669,253.690734863281,81.8435516357422,0.456772297620773,27.1256885528564,171.847183227539,0.0360738933086395,-15.8145427703857,85.121940612793,27.4613189697266,12.1040287017822,308.408599853516,4.06131649017334,17.1431369781494,0.519317388534546
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InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,0.607453286647797,17.6948623657227,0.147286430001259,-0.870475947856903,0.188113421201706,5.37108373641968,-0.0887386575341225,3.0,0.0,0.852713584899902,0.392546683549881,203.556549072266,314.997161865234,0.562516391277313,76.3759307861328,-111.440620422363,0.0226216930896044,-46.0157623291016,105.55500793457,163.342956542969,11.7305631637573,442.177795410156,6.08292722702026,37.9251365661621,0.194431900978088
InChI%3D1S%2FC14H12N4O2%2Fc15-5-1-2-6%2816%2910-9%285%2913%2819%2911-7%2817%293-4-8%2818%2912%2811%2914%2810%2920%2Fh1-4H%2C15-18H2,0.340834885835648,12.3944835662842,0.260078519582748,-0.664714694023132,0.101241655647755,3.15876746177673,-0.0807600766420364,6.0,1.90398037433624,0.739921510219574,0.659165143966675,406.350067138672,210.11164855957,1.2855396270752,160.32844543457,196.238403320312,0.0647010803222656,-49.7854957580566,250.499252319336,129.525787353516,39.8857421875,456.133270263672,24.5880317687988,38.6455154418945,0.154761627316475
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.386459350585938,19.4472770690918,0.251487672328949,-0.467325061559677,0.173536017537117,11.2914743423462,-0.0775830298662186,3.0,5.73542451858521,0.748512327671051,0.613540649414062,230.21794128418,145.010559082031,0.741922616958618,94.365333557129,85.2073822021484,0.0469124093651772,-29.1113624572754,86.3843307495117,54.4120941162109,17.6028728485107,280.863159179688,6.60509967803955,25.6507225036621,0.324988603591919
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InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,0.384912073612213,47.289867401123,0.039622325450182,-0.798076689243317,0.141805157065392,0.744432389736176,-0.0287140160799026,4.0,0.615422189235687,0.96037769317627,0.615087926387787,730.577697753906,457.183746337891,1.2753232717514,47.0618667602539,273.393981933594,0.0223692040890455,-34.1054000854492,867.752014160156,543.025207519531,26.5692768096924,1140.69958496094,31.5579624176025,70.7861328125,0.150228843092918
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InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.603282511234283,11.9388628005981,0.0,-0.632420659065247,0.265073329210281,8.90415668487549,-0.0606106445193291,0.0,0.0,1.0,0.396717488765717,272.797058105469,414.838500976562,0.415878683328629,0.0,-142.041442871094,0.02630346827209,-41.678035736084,187.5849609375,285.257720947266,18.0872001647949,687.635559082031,12.4374027252197,41.5411376953125,0.124397866427898
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InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,8.47524166107178,,,,,,1.0,,,,,,,,,,,,,,,,14.4047584533691,
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InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,0.22734896838665,21.295726776123,0.121636144816875,-0.207341611385345,0.229960754513741,11.8870973587036,-0.0414358265697956,2.0,6.26743412017822,0.878363847732544,0.772651016712189,347.151550292969,102.147727966309,0.704655528068542,54.6510314941406,245.003814697266,0.0359838716685772,-18.6170864105225,155.974945068359,45.8949012756348,16.1675281524658,394.648254394531,7.26405906677246,29.8862743377686,0.43388843536377
InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,0.382442027330399,22.3889331817627,0.119089223444462,-0.5297811627388,0.16689071059227,8.95703029632568,-0.0354052484035492,4.0,0.251927405595779,0.880910754203796,0.617557942867279,400.591339111328,248.078689575195,0.855477631092072,77.2496109008789,152.512664794922,0.0332900881767273,-22.9663238525391,259.851593017578,160.921203613281,21.5942821502686,571.42041015625,14.0075635910034,37.8910675048828,0.198432177305222
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.267757564783096,14.0052766799927,0.0203470997512341,-0.152196243405342,0.11196544021368,3.30162215232849,-0.0171237401664257,1.0,1.45146632194519,0.979652881622314,0.732242405414581,240.602081298828,87.98046875,0.416214346885681,6.68570184707642,152.621612548828,0.0363763459026814,-5.62656211853027,79.0576477050781,28.9088459014893,11.9526319503784,321.896850585938,3.92742609977722,22.5147228240967,0.493833303451538
InChI%3D1S%2FC12H8O4%2Fc1-14-12-10-8%284-5-15-10%296-7-2-3-9%2813%2916-11%287%2912%2Fh2-6H%2C1H3,0.257508277893066,19.82448387146,0.217140778899193,-0.339550882577896,0.202409699559212,4.25846767425537,-0.0606365650892258,1.0,1.06940603256226,0.782859206199646,0.742491722106934,332.605651855469,115.353080749512,0.979050934314728,97.2701034545898,217.252563476562,0.0392632149159908,-27.1626777648926,148.993606567383,51.6734199523926,17.5882987976074,350.688629150391,7.87883234024048,32.329517364502,0.260506629943848
InChI%3D1S%2FC4H7N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2H%2C1%2C3H2%2C%28H2%2C5%2C8%29,0.385706603527069,9.27044868469238,0.292026907205582,-0.384249776601791,0.23456983268261,9.436993598938,-0.0729054287075996,3.0,1.94012594223022,0.707973122596741,0.614293396472931,221.05126953125,138.795135498047,0.611973166465759,105.084823608398,82.2561264038086,0.0637188777327538,-26.2347564697266,79.5445022583008,49.9449310302734,22.9290103912354,254.761581420898,8.25092124938965,16.61155128479,0.335732817649841
InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,0.404990583658218,15.4240703582764,0.0901825726032257,-0.34010723233223,0.431778222322464,2.1374626159668,-0.0421379618346691,3.0,2.77008390426636,0.909817397594452,0.595009386539459,260.291107177734,177.166015625,0.499683231115341,39.4510078430176,83.1250839233398,0.0252505112439394,-18.4335517883301,113.866188049316,77.5025329589844,11.0460147857666,398.006103515625,4.83215808868408,20.0739307403564,0.359111726284027
InChI%3D1S%2FC10H10N4O3S%2Fc1-6%282%2912-13-10-11-7%285-18-10%298-3-4-9%2817-8%2914%2815%2916%2Fh3-5H%2C1-2H3%2C%28H%2C11%2C13%29,,18.364070892334,,,,,,3.0,,,,,,,,,,,,,,,,33.9739303588867,
InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,0.476738303899765,25.2497253417969,0.369065910577774,-1.26602458953857,0.11162219196558,2.71274590492249,-0.102803699672222,6.0,0.547617316246033,0.630934119224548,0.523261666297913,333.371856689453,303.731658935547,1.38957190513611,235.133193969727,29.6402072906494,0.0404409728944302,-65.4966049194336,212.392395019531,193.508514404297,25.7650871276855,401.970336914062,16.4150295257568,55.2942733764648,0.135113060474396
InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.339697539806366,12.55006980896,0.290452659130096,-0.365222424268723,0.195593938231468,9.8384485244751,-0.0859099105000496,3.0,3.80770587921143,0.709547340869904,0.660302460193634,232.450042724609,119.585662841797,0.709917604923248,102.249702453613,112.864372253418,0.0507542937994003,-30.2433567047119,81.8307113647461,42.0984230041504,17.8673248291016,249.785995483398,6.28993606567383,18.3139305114746,0.365571349859238
InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,0.287531971931458,17.3052768707275,0.167794317007065,-0.380307644605637,0.143205851316452,6.89330720901489,-0.0457586608827114,5.0,5.55351591110229,0.832205712795258,0.712468028068542,331.402038574219,133.744506835938,0.942354381084442,78.048942565918,197.657516479492,0.0532933063805103,-21.2844829559326,154.150497436523,62.2107925415039,24.7891960144043,387.097595214844,11.5306091308594,32.1947212219238,0.210286468267441
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,0.811050951480865,2.35320711135864,0.0725431963801384,-0.292296975851059,0.712559044361115,22.7199974060059,-0.0974323302507401,0.0,14.745135307312,0.927456796169281,0.188949048519135,53.8984069824219,231.355255126953,0.0680958852171898,20.6932125091553,-177.456848144531,0.0306878555566072,-27.7929286956787,15.3747186660767,65.9949340820312,8.75382328033447,264.560455322266,2.49706029891968,8.96679306030273,0.333333343267441
InChI%3D1S%2FC16H16N4O4S%2Fc21-9-7-19%288-10-22%2916-11-3-1-2-4-12%2811%2917-15%2818-16%2913-5-6-14%2825-13%2920%2823%2924%2Fh1-6%2C21-22H%2C7-10H2,0.432237148284912,26.7405185699463,0.200869888067245,-0.886664748191833,0.10226733237505,7.16730690002441,-0.0741283223032951,5.0,2.07006216049194,0.799130082130432,0.567762851715088,366.281768798828,278.849853515625,1.16467380523682,129.587509155273,87.4319152832031,0.0449716225266457,-47.8225250244141,236.299942016602,179.89485168457,29.0126132965088,515.544067382812,18.7169532775879,50.0034828186035,0.192262098193169
InChI%3D1S%2FC6H4N4O4%2Fc7-6-9-8-5%2814-6%293-1-2-4%2813-3%2910%2811%2912%2Fh1-2H%2C%28H2%2C7%2C9%29,,11.6472415924072,,,,,,4.0,,,,,,,,,,,,,,,,22.168758392334,
InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,,15.2176561355591,,,,,,4.0,,,,,,,,,,,,,,,,27.0223445892334,
InChI%3D1S%2FC21H27NO7%2Fc1-6-15-11-13%282%2921%284%2C29-14%283%2923%2920%2826%2927-12-16-7-9-22%285%2910-8-17%2818%2816%2924%2928-19%2815%2925%2Fh6-7%2C11%2C13%2C17H%2C1%2C8-10%2C12H2%2C2-5H3,0.316319644451141,41.076587677002,0.236018195748329,-0.84398090839386,0.110600642859936,0.253518551588058,-0.0682295933365822,8.0,0.184346780180931,0.763981819152832,0.683680355548859,420.637420654297,194.617095947266,1.82414591312408,145.21125793457,226.02033996582,0.0306891612708569,-41.9785652160645,258.799072265625,119.739044189453,18.8816452026367,470.043273925781,11.6170177459717,61.6774101257324,0.115610256791115
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,0.34395158290863,3.93962097167969,0.194227859377861,-0.118722483515739,0.416630834341049,46.7599716186523,-0.0631359368562698,1.0,28.2096347808838,0.805772125720978,0.65604841709137,211.797668457031,111.040802001953,0.226449608802795,62.7042274475098,100.756866455078,0.0525647662580013,-20.3827095031738,68.3764343261719,35.8482437133789,16.9699287414551,260.134246826172,5.47854566574097,8.38037872314453,0.745722830295563
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,0.483124136924744,5.88603496551514,0.0,-0.167652815580368,0.187073335051537,24.2228965759277,-0.0443260036408901,0.0,3.2416455745697,1.0,0.516875863075256,183.553283691406,171.567352294922,0.179365277290344,0.0,11.9859285354614,0.0294718872755766,-15.74107837677,65.1835556030273,60.9271049499512,10.4660749435425,355.120635986328,3.71671915054321,12.5539646148682,0.377663969993591
InChI%3D1S%2FC7H5N3O3S%2Fc8-7-9-4%283-14-7%295-1-2-6%2813-5%2910%2811%2912%2Fh1-3H%2C%28H2%2C8%2C9%29,,13.7644491195679,,,,,,2.0,,,,,,,,,,,,,,,,25.5935516357422,
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,0.253498077392578,11.0948629379272,0.0966019108891487,-0.212664976716042,0.148024991154671,5.13670444488525,-0.0384144969284534,1.0,3.83784985542297,0.903398096561432,0.746501922607422,255.269912719727,86.6848831176758,0.626256465911865,33.0334854125977,168.585021972656,0.0539235919713974,-13.136022567749,87.290771484375,29.64231300354,18.439432144165,308.921325683594,6.3054518699646,20.2231369018555,0.413690388202667
InChI%3D1S%2FC9H18N6O6%2Fc16-1-13%282-17%297-10-8%2814%283-18%294-19%2912-9%2811-7%2915%285-20%296-21%2Fh16-21H%2C1-6H2,0.366789013147354,29.5777263641357,0.497263878583908,-1.25645267963409,0.0621478781104088,2.60650014877319,-0.132655844092369,12.0,0.234536036849022,0.502736151218414,0.633211016654968,346.841613769531,200.908843994141,2.1690936088562,272.376525878906,145.932769775391,0.0717310532927513,-72.6622924804688,189.982650756836,110.047912597656,39.2907180786133,275.373962402344,21.5215091705322,39.2542724609375,0.110938206315041
InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,0.520270168781281,21.1786918640137,0.125280112028122,-0.9536572098732,0.227331206202507,1.98288989067078,-0.0806966200470924,4.0,0.0,0.8747199177742,0.479729801416397,280.214294433594,303.894287109375,0.879346549510956,73.1771850585938,-23.6799831390381,0.0369955152273178,-47.1355857849121,163.675567626953,177.507247924805,21.6093978881836,510.931396484375,12.6222343444824,37.7413101196289,0.170876055955887
InChI%3D1S%2FC13H28N2O%2Fc1-3-4-5-6-7-8-9-10-11-12-13-15%282%2914-16%2Fh3-13H2%2C1-2H3,0.365841031074524,32.2277946472168,0.0,-0.321978658437729,0.0510710850358009,0.866481304168701,-0.0258254427462816,1.0,0.769391775131226,1.0,0.634158968925476,527.287536621094,304.187805175781,0.55812668800354,0.0,223.099746704102,0.0183152686804533,-21.4732208251953,438.426635742188,252.924667358398,15.2286939620972,831.475341796875,12.6622838973999,44.5522041320801,0.188587740063667
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,0.613016784191132,5.21282815933228,0.0,-0.210434973239899,0.198054999113083,36.5765151977539,-0.105217486619949,0.0,0.336342394351959,1.0,0.386983245611191,92.359619140625,146.306060791016,0.13284270465374,0.0,-53.9464454650879,0.0202728249132633,-25.1118030548096,22.0430717468262,34.9182357788086,4.83842754364014,238.665679931641,1.15476655960083,10.5471715927124,0.5
InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,0.334694504737854,19.1368980407715,0.399791419506073,-0.587797701358795,0.125235885381699,4.09439373016357,-0.0941616594791412,5.0,0.944731712341309,0.600208580493927,0.665305495262146,329.082550048828,165.551193237305,1.1684238910675,197.75032043457,163.531356811523,0.0510734468698502,-46.5755348205566,162.775329589844,81.88720703125,25.2626495361328,296.883422851562,12.4957590103149,36.2251014709473,0.198576733469963
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InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,0.330725699663162,14.8920698165894,0.15980538725853,-0.381428778171539,0.164234414696693,7.40123796463013,-0.0465104840695858,4.0,4.21814680099487,0.840194642543793,0.669274270534515,296.776519775391,146.653793334961,0.77187979221344,70.862548828125,150.122711181641,0.0484327897429466,-20.6241588592529,131.599700927734,65.0307388305664,21.4765663146973,372.567749023438,9.52336025238037,30.4279308319092,0.241165667772293
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InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.42260354757309,12.6080703735352,0.0644278004765511,-0.428311109542847,0.122446238994598,4.3363823890686,-0.0454792156815529,1.0,3.69475102424622,0.93557220697403,0.57739645242691,303.684814453125,222.270645141602,0.58519458770752,33.8861503601074,81.4141616821289,0.0438387431204319,-23.9200401306152,159.724670410156,116.904457092285,23.0572242736816,492.069305419922,12.1270732879639,31.869930267334,0.305756390094757
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InChI%3D1S%2FC15H10F3NO%2Fc16-15%2817%2C18%2914%2820%2919-11-5-6-13-10%288-11%297-9-3-1-2-4-12%289%2913%2Fh1-6%2C8H%2C7H2%2C%28H%2C19%2C20%29,0.531682848930359,16.1590690612793,0.143216341733932,-0.769049227237701,0.322192192077637,8.39638423919678,-0.0647230818867683,2.0,0.0,0.85678368806839,0.468317151069641,263.400482177734,299.039916992188,0.677394330501556,80.5506591796875,-35.6394309997559,0.0420686192810535,-36.4028778076172,148.147079467773,168.192138671875,23.6610908508301,481.889739990234,13.3079538345337,36.6409301757812,0.186718568205833
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.442501395940781,4.53562116622925,0.0,-0.117413401603699,0.333176523447037,26.3144702911377,-0.0587067008018494,0.0,3.37390065193176,1.0,0.557498574256897,135.841491699219,107.820983886719,0.147926777601242,0.0,28.0205020904541,0.0262841023504734,-14.3046188354492,33.0994720458984,26.2719268798828,6.40444898605347,243.662460327148,1.56052386760712,6.46437883377075,0.5
InChI%3D1S%2FC20H16O8%2Fc1-23-10-7-11-13%288-4-5-26-20%288%2927-11%2918-15%2810%2916%2822%2914-9%2821%296-12%2824-2%2917%2825-3%2919%2814%2928-18%2Fh4-8%2C20-21H%2C1-3H3,0.208838567137718,29.9453125,0.230799928307533,-0.558461129665375,0.0814542099833488,4.37185621261597,-0.061191700398922,2.0,1.78932046890259,0.769200086593628,0.791161417961121,597.638427734375,157.755355834961,2.11566710472107,174.344833374023,439.883087158203,0.0523544102907181,-46.2238311767578,451.452392578125,119.167427062988,39.5481986999512,581.049011230469,29.8744659423828,52.2846870422363,0.134424090385437
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InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,0.546513736248016,26.3368988037109,0.430232167243958,-1.32569873332977,0.121322743594646,14.7725019454956,-0.113223999738693,9.0,1.52999007701874,0.569767832756042,0.453486263751984,346.390167236328,417.448120117188,1.10003852844238,328.627807617188,-71.0579528808594,0.0473739355802536,-86.4848251342773,264.586090087891,318.862854003906,36.1860275268555,435.210479736328,27.6402740478516,52.3251037597656,0.135082826018333
InChI%3D1S%2FC8H11N3%2Fc1-11%282%2910-9-8-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,0.236934080719948,14.0052766799927,0.0,-0.158693268895149,0.130058914422989,2.0658016204834,-0.0174939073622227,3.0,0.785314083099365,1.0,0.763065934181213,290.296142578125,90.1377563476562,0.511084854602814,0.0,200.158401489258,0.037966400384903,-6.65527534484863,110.438499450684,34.2914581298828,14.4437055587769,380.433898925781,5.49487543106079,24.7147235870361,0.279443323612213
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InChI%3D1S%2FC15H22O3%2Fc1-11-6-7-12%282%2913%2810-11%2918-9-5-8-15%283%2C4%2914%2816%2917%2Fh6-7%2C10H%2C5%2C8-9H2%2C1-4H3%2C%28H%2C16%2C17%29,0.388933748006821,26.9245548248291,0.133003294467926,-0.54325544834137,0.189398601651192,0.38000351190567,-0.0459770299494267,2.0,0.214427903294563,0.866996705532074,0.611066222190857,401.356292724609,255.456787109375,0.853525996208191,87.3583068847656,145.899520874023,0.0249726288020611,-30.198314666748,263.616058349609,167.787353515625,16.4023494720459,569.454772949219,10.7732772827148,43.4754447937012,0.247099101543427
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InChI%3D1S%2FC13H11NO5%2Fc1-2-14-5-8%2813%2816%2917%2912%2815%297-3-10-11%284-9%287%2914%2919-6-18-10%2Fh3-5H%2C2%2C6H2%2C1H3%2C%28H%2C16%2C17%29,0.398821204900742,20.8464832305908,0.359630674123764,-0.772634506225586,0.141862466931343,0.88831490278244,-0.0967830196022987,3.0,0.21414640545845,0.640369355678558,0.601178824901581,311.141204833984,206.410659790039,1.16466093063354,186.127517700195,104.73055267334,0.0433796234428883,-50.0902290344238,161.031707763672,106.828216552734,22.4512042999268,331.424346923828,11.6196622848511,35.9915161132812,0.180604815483093
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InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.527484655380249,7.15524196624756,0.189283475279808,-0.524553298950195,0.219104617834091,11.9556226730347,-0.0901346057653427,1.0,1.7691707611084,0.810716509819031,0.472515344619751,157.090591430664,175.365478515625,0.469889461994171,62.9284400939941,-18.2748889923096,0.0459671840071678,-29.9657974243164,52.2257232666016,58.3013229370117,15.2820692062378,269.527648925781,5.08061695098877,19.1667575836182,0.360040187835693
InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.465607315301895,5.55762100219727,0.321436762809753,-0.20069120824337,0.537925243377686,34.7730331420898,-0.0867932438850403,2.0,9.20286083221436,0.678563237190247,0.534392714500427,131.807586669922,114.84171295166,0.230339854955673,79.2821502685547,16.9658679962158,0.0355376936495304,-21.40749168396,32.5102462768555,28.3256282806396,8.76534652709961,167.367141723633,2.16196656227112,9.62237930297852,0.55928498506546
InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,0.259094536304474,16.5120697021484,0.0550259351730347,-0.169897615909576,0.20513291656971,6.7518105506897,-0.032875332981348,2.0,0.464483082294464,0.944974064826965,0.740905463695526,232.388229370117,81.2661285400391,0.485838383436203,17.2591247558594,151.122085571289,0.0367399714887142,-10.3114919662476,72.8895797729492,25.4894752502441,11.5236511230469,296.395233154297,3.61444330215454,18.8079299926758,0.412310391664505
InChI%3D1S%2FC14H12N4O3S%2Fc19-8-7-15-13-9-3-1-2-4-10%289%2916-14%2817-13%2911-5-6-12%2822-11%2918%2820%2921%2Fh1-6%2C19H%2C7-8H2%2C%28H%2C15%2C16%2C17%29,0.418223112821579,22.574104309082,0.113864332437515,-0.738329648971558,0.118845582008362,8.32275104522705,-0.0562187023460865,4.0,3.36525774002075,0.886135637760162,0.581776916980743,386.310028076172,277.707458496094,1.02706694602966,75.60791015625,108.602577209473,0.0445950888097286,-37.3302001953125,256.5166015625,184.402603149414,29.6119174957275,588.409606933594,19.6628303527832,44.3478965759277,0.223086312413216
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.171840131282806,43.7025871276855,0.101062998175621,-0.26052314043045,0.299379050731659,0.888967394828796,-0.0282538272440434,4.0,0.725660681724548,0.898936986923218,0.828159868717194,494.536712646484,102.614547729492,1.25555551052094,60.3498954772949,391.922149658203,0.0273438170552254,-16.8718090057373,295.313201904297,61.2764015197754,16.3283958435059,536.801330566406,9.75052165985107,45.9614105224609,0.186916083097458
InChI%3D1S%2FC18H15N3O%2Fc1-21%2820-22%2916-10-7-14%288-11-16%296-9-15-12-13-19-18-5-3-2-4-17%2815%2918%2Fh2-13H%2C1H3,0.2922083735466,19.3361053466797,0.0360605865716934,-0.321968674659729,0.0757920667529106,5.84135913848877,-0.027605913579464,2.0,2.48651003837585,0.963939428329468,0.7077916264534,494.265045166016,204.054962158203,0.779877424240112,25.1818294525146,290.210083007812,0.0338113643229008,-19.2777614593506,345.155151367188,142.495651245117,23.6111507415771,673.13818359375,16.4881381988525,45.7838935852051,0.231967225670815
InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.755094170570374,6.21541404724121,0.0542278699576855,-0.506481826305389,0.607757329940796,9.45683860778809,-0.126185551285744,0.0,8.5818042755127,0.945772111415863,0.244905844330788,63.7712554931641,196.619659423828,0.164271369576454,14.1204442977905,-132.848403930664,0.0340960621833801,-32.8575706481934,16.6054553985596,51.1979713439941,8.87830543518066,246.270462036133,2.31182980537415,8.70458602905273,0.251916706562042
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.50890189409256,6.72203493118286,0.0,-0.253210037946701,0.254047274589539,11.5391521453857,-0.0469795353710651,0.0,1.67778337001801,1.0,0.49109810590744,162.480743408203,168.371170043945,0.24435156583786,0.0,-5.8904128074646,0.0315909199416637,-15.5432691574097,53.7570686340332,55.7059211730957,10.4519157409668,330.851898193359,3.45803642272949,16.5979652404785,0.254671931266785
InChI%3D1S%2FC12H19NO3%2Fc1-12%282%2C3%2913-7-11%2816%298-4-9%2814%296-10%2815%295-8%2Fh4-6%2C11%2C13-16H%2C7H2%2C1-3H3,0.327590346336365,21.4309329986572,0.320867747068405,-0.532417058944702,0.134002491831779,5.43169403076172,-0.0798033848404884,2.0,2.94069409370422,0.679132223129272,0.672409653663635,354.572296142578,172.743591308594,1.09283554553986,169.198654174805,181.828704833984,0.0465667471289635,-42.0815925598145,186.971603393555,91.0904388427734,24.5553855895996,358.117218017578,12.9484443664551,37.2950668334961,0.237814456224442
InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.560464203357697,9.66203498840332,0.144521504640579,-0.48833766579628,0.216791942715645,11.8979454040527,-0.084869883954525,2.0,9.26084804534912,0.855478525161743,0.439535826444626,143.49787902832,182.978073120117,0.38297164440155,47.1827964782715,-39.4801979064941,0.0496439747512341,-27.7079753875732,46.8486022949219,59.7379379272461,16.2075634002686,279.293151855469,5.29137945175171,16.4179649353027,0.324997246265411
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.253798484802246,12.2796564102173,0.0747492834925652,-0.169097259640694,0.092858575284481,13.2449474334717,-0.0521574318408966,2.0,0.245303258299828,0.925250709056854,0.746201515197754,233.123260498047,79.2900085449219,0.497168600559235,23.352668762207,153.833251953125,0.035700935870409,-16.2946739196777,72.8307952880859,24.7712516784668,11.1534452438354,289.060607910156,3.48448443412781,16.1783447265625,0.5671706199646
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.33664134144783,10.6616563796997,0.0720060244202614,-0.191882759332657,0.138233885169029,14.3335371017456,-0.0351893790066242,0.0,0.908579349517822,0.927993953227997,0.663358628749847,218.285842895508,110.775733947754,0.378108888864517,23.6944160461426,107.510108947754,0.036895327270031,-11.5794725418091,71.8294830322266,36.4520378112793,12.1408348083496,305.367156982422,3.99508213996887,20.216344833374,0.604933142662048
InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.199558645486832,16.9228973388672,0.0,-0.100462153553963,0.0892886519432068,0.228784203529358,-0.0230613220483065,1.0,1.89031219482422,1.0,0.80044138431549,299.429077148438,74.6508941650391,0.402959555387497,0.0,224.778198242188,0.0227888133376837,-8.6267786026001,112.010429382324,27.9254055023193,8.5248384475708,374.079986572266,3.18897151947021,22.897102355957,0.32366344332695
InChI%3D1S%2FC17H22N2%2Fc1-18%282%2916-9-5-14%286-10-16%2913-15-7-11-17%2812-8-15%2919%283%294%2Fh5-12H%2C13H2%2C1-4H3,0.332579612731934,5.23924207687378,0.172732070088387,-0.178143486380577,0.261896342039108,11.0509309768677,-0.0462609715759754,2.0,6.79019737243652,0.827267944812775,0.667420387268066,198.014450073242,98.6717987060547,0.35749813914299,51.2472305297852,99.342658996582,0.0536659732460976,-13.7249946594238,58.7481651306152,29.274564743042,15.9219560623169,245.439025878906,4.72382545471191,7.96075820922852,0.506360113620758
InChI%3D1S%2FC9H11N3O2%2Fc13-10-12-6-2-4-9%2812%298-3-1-5-11%2814%297-8%2Fh1%2C3%2C5%2C7%2C9H%2C2%2C4%2C6H2,0.344470500946045,16.3544845581055,0.0,-0.282438278198242,0.10408665984869,10.1750555038452,-0.0438119918107986,1.0,1.19965994358063,1.0,0.655529499053955,314.845001220703,165.44612121582,0.537481784820557,0.0,149.398895263672,0.0291093904525042,-21.0425109863281,151.217269897461,79.4623107910156,13.9809827804565,480.291137695312,6.71494197845459,28.7455158233643,0.208086460828781
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InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.361882597208023,7.80203485488892,0.113972008228302,-0.182673215866089,0.29079881310463,23.2182369232178,-0.076619490981102,1.0,1.37178456783295,0.886027991771698,0.638117432594299,181.135437011719,102.723663330078,0.322112649679184,32.3519897460938,78.4117660522461,0.0385970212519169,-21.749137878418,51.4169387817383,29.1590461730957,10.9561157226562,251.507110595703,3.10999298095703,9.83596515655518,0.717675685882568
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InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.310353010892868,26.4624843597412,0.0741394609212875,-0.399081468582153,0.23130239546299,2.35262846946716,-0.0440571792423725,2.0,0.764523565769196,0.925860524177551,0.68964695930481,350.758544921875,157.847381591797,0.886813819408417,37.7077674865723,192.911163330078,0.033192802220583,-22.4077415466309,178.397872924805,80.282112121582,16.8820552825928,470.898162841797,8.58631324768066,35.481517791748,0.242256984114647
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.254258751869202,11.5280704498291,0.153512328863144,-0.265441298484802,0.118950508534908,5.27326965332031,-0.051495797932148,2.0,2.15777158737183,0.846487641334534,0.745741248130798,268.637329101562,91.5912780761719,0.778539597988129,55.2995338439941,177.046051025391,0.0602238141000271,-18.5502586364746,96.770851135254,32.9937973022461,21.6943416595459,304.929077148438,7.81492185592651,21.9899291992188,0.332431435585022
InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,0.484122574329376,12.6384840011597,0.075347788631916,-0.583837985992432,0.102954588830471,4.73838949203491,-0.0619125626981258,2.0,3.18631529808044,0.924652218818665,0.515877425670624,259.119598388672,243.169479370117,0.622133433818817,37.8463745117188,15.9501276016235,0.0418885685503483,-31.0980052947998,130.152954101562,122.141380310059,21.0401706695557,464.442718505859,10.568247795105,37.4415168762207,0.249430686235428
InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.305453777313232,13.6432771682739,0.233703285455704,-0.299861937761307,0.237734392285347,9.73213672637939,-0.0648863017559052,3.0,0.80745404958725,0.766296684741974,0.694546222686768,246.210601806641,108.280708312988,0.681831419467926,82.8457870483398,137.929901123047,0.04641093313694,-23.0016307830811,87.279525756836,38.3845710754395,16.4522743225098,271.645538330078,5.83218812942505,21.0387229919434,0.340709775686264
InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,0.23706641793251,13.2812767028809,0.125973582267761,-0.194071486592293,0.151603564620018,15.1002378463745,-0.0456375144422054,1.0,3.3906729221344,0.874026417732239,0.762933552265167,328.71337890625,102.141136169434,0.62456613779068,54.2762908935547,226.572250366211,0.043225284665823,-19.6631278991699,141.627639770508,44.0079689025879,18.6238098144531,376.578216552734,8.0241527557373,23.316722869873,0.425884425640106
InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,0.328688085079193,21.6081047058105,0.0585540309548378,-0.413358598947525,0.233604103326797,1.47643411159515,-0.037190780043602,2.0,0.088158406317234,0.94144594669342,0.671311914920807,379.481231689453,185.801788330078,0.844242811203003,33.0995979309082,193.679443359375,0.0290205646306276,-21.0233154296875,214.514282226562,105.03059387207,16.4048328399658,532.183410644531,9.27337265014648,35.707893371582,0.26183408498764
InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.346342414617538,25.6685543060303,0.0,-0.248186126351357,0.0627406388521194,0.0,-0.0258653201162815,1.0,0.548240840435028,1.0,0.653657615184784,365.872772216797,193.858764648438,0.468405663967133,0.0,172.01399230957,0.0188796110451221,-14.477635383606,204.790512084961,108.508865356445,10.5675134658813,559.731506347656,5.91497039794922,35.2714462280273,0.227353751659393
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.417262226343155,6.75244903564453,0.120692603290081,-0.347508668899536,0.149083182215691,7.74248600006104,-0.0642475485801697,2.0,3.33430361747742,0.879307389259338,0.582737743854523,200.081878662109,143.266174316406,0.485321700572968,41.4395713806152,56.8157043457031,0.0548395365476608,-22.0592708587646,68.6977310180664,49.1901664733887,18.8290481567383,301.908508300781,6.46491718292236,19.607551574707,0.363095372915268
InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,0.337783634662628,8.74565601348877,0.371166080236435,-0.309158176183701,0.238082319498062,13.6030607223511,-0.0741673409938812,0.0,8.73246765136719,0.628833949565887,0.662216365337372,221.61213684082,113.040023803711,0.606096863746643,124.211532592773,108.572105407715,0.0636179223656654,-24.8202629089355,74.1629791259766,37.8290901184082,21.2898769378662,210.440628051758,7.12470293045044,19.2583446502686,0.390879392623901
InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,,16.9592418670654,,,,,,3.0,,,,,,,,,,,,,,,,13.5567579269409,
InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,0.374904185533524,7.51724195480347,0.30962797999382,-0.321822792291641,0.254016548395157,14.6283826828003,-0.0784923359751701,1.0,8.26608753204346,0.690371990203857,0.625095784664154,216.908325195312,130.091796875,0.53659063577652,107.440948486328,86.816520690918,0.0671865120530128,-27.2368488311768,75.2672119140625,45.1418685913086,23.3137283325195,239.559173583984,8.0898666381836,17.9247589111328,0.419312238693237
InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.298120379447937,12.55006980896,0.147852927446365,-0.255859822034836,0.244436547160149,13.5300512313843,-0.0552128180861473,2.0,6.72685194015503,0.852147102355957,0.701879620552063,270.430633544922,114.8642578125,0.602383434772491,56.9669723510742,155.566360473633,0.0451793074607849,-21.2732162475586,104.195533752441,44.2566108703613,17.407356262207,328.327911376953,6.70696496963501,19.2719306945801,0.459469020366669
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.428356558084488,12.4452772140503,0.139400258660316,-0.404106706380844,0.230868622660637,12.8166828155518,-0.0549599714577198,0.0,7.57921409606934,0.860599756240845,0.571643471717834,272.312133789062,204.054977416992,0.539281904697418,66.4057006835938,68.2571640014648,0.0449541173875332,-26.1811237335205,129.720550537109,97.205078125,21.4146633148193,409.96142578125,10.2012414932251,33.1967239379883,0.381714940071106
InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.45667427778244,15.694483757019,0.263939410448074,-0.705686271190643,0.138611242175102,6.7338809967041,-0.097181111574173,4.0,0.0261548198759556,0.736060559749603,0.54332572221756,226.408721923828,190.300277709961,0.83958637714386,109.985931396484,36.1084442138672,0.0354656092822552,-40.4962463378906,94.3465576171875,79.2998428344727,14.7788381576538,306.723083496094,6.15847492218018,23.9695167541504,0.250213623046875
InChI%3D1S%2FC10H15N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8%2C10%2C14H%2C3%2C5%2C7H2%2C1H3,0.286125034093857,19.3361053466797,0.154457256197929,-0.315360248088837,0.191071271896362,6.95335149765015,-0.0525495558977127,3.0,4.02399730682373,0.84554272890091,0.713874936103821,318.274078369141,127.566017150879,0.78681606054306,68.8632354736328,190.708053588867,0.0423253886401653,-23.4286975860596,141.899337768555,56.8740425109863,18.8703556060791,376.976837158203,8.41316032409668,32.5058937072754,0.351813137531281
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.391133964061737,7.01282787322998,0.581208348274231,-0.418970137834549,0.249284565448761,11.5607318878174,-0.112292349338531,2.0,2.28918170928955,0.418791621923447,0.608866035938263,177.871078491211,114.26392364502,0.6521977186203,169.791305541992,63.6071624755859,0.08455840498209,-32.8045272827148,51.9623718261719,33.3804931640625,24.7024707794189,122.343696594238,7.21645641326904,13.5111722946167,0.32166463136673
InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,0.452281206846237,17.4040699005127,0.136676803231239,-0.683275878429413,0.155670285224915,5.16237735748291,-0.0524796806275845,4.0,1.43441677093506,0.863323211669922,0.54771876335144,393.578247070312,324.998992919922,0.827456474304199,98.2128372192383,68.5792541503906,0.0402114205062389,-37.7107048034668,282.816345214844,233.536865234375,28.8950119018555,620.364379882812,20.7632961273193,30.115930557251,0.221331477165222
InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,0.337207525968552,28.3665542602539,0.0137340426445007,-0.483465671539307,0.0527256280183792,1.31135702133179,-0.0352598987519741,1.0,0.296808838844299,0.9862659573555,0.662792444229126,398.905944824219,202.950546264648,0.950267612934113,8.26592254638672,195.95539855957,0.0355155877768993,-21.221399307251,240.084136962891,122.147109985352,21.3752861022949,593.590576171875,12.8648548126221,50.4314460754395,0.239826425909996
InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.42809134721756,12.2520704269409,0.0,-0.343044847249985,0.10720743983984,4.02338933944702,-0.0329601764678955,2.0,0.259607762098312,1.0,0.57190865278244,246.414779663086,184.449096679688,0.458290785551071,0.0,61.965690612793,0.0361512824892998,-14.2013492584229,106.171226501465,79.4724502563477,15.5762815475464,430.863861083984,6.711256980896,29.9879302978516,0.187132000923157
InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,0.678772330284119,6.8928279876709,0.0,-0.631523966789246,0.131352126598358,9.05314922332764,-0.0788848400115967,0.0,2.46611571311951,1.0,0.321227669715881,188.298690795898,397.885864257812,0.298867464065552,0.0,-209.587158203125,0.0251672901213169,-46.2410736083984,110.377777099609,233.234527587891,14.7526769638062,586.184509277344,8.64779090881348,36.8671722412109,0.137276440858841
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.550990402698517,7.39924192428589,0.0,-0.259097546339035,0.142974570393562,26.5131645202637,-0.0874143466353416,0.0,0.346219509840012,1.0,0.449009627103806,134.400207519531,164.925689697266,0.211142137646675,0.0,-30.5254821777344,0.0252279248088598,-26.1653804779053,40.2294654846191,49.3665351867676,7.55137157440186,299.325897216797,2.26032114028931,15.4007577896118,0.359306991100311
InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,0.256255030632019,19.9045181274414,0.0929640978574753,-0.307342976331711,0.156769096851349,5.97377824783325,-0.0354526117444038,3.0,3.77671027183533,0.907035887241364,0.743744969367981,329.881500244141,113.659645080566,0.89202070236206,41.2334022521973,216.22184753418,0.0440715551376343,-15.7246923446655,146.316009521484,50.4127311706543,19.5475482940674,402.307739257812,8.67014217376709,37.5154800415039,0.244077041745186
InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.429888159036636,8.53924179077148,0.429888159036636,-0.626768469810486,0.129911124706268,10.3182401657104,-0.113665066659451,6.0,5.39718437194824,0.570111870765686,0.570111870765686,206.507125854492,155.714996337891,0.831211864948273,155.714996337891,50.7921257019043,0.0945341736078262,-41.1720008850098,74.8014526367188,56.4034194946289,34.2423706054688,206.507125854492,12.4033441543579,15.8807582855225,0.190814688801765
InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.484594643115997,4.56962108612061,0.0,-0.0945650860667229,0.394191086292267,52.6127510070801,-0.0483303628861904,0.0,10.9439945220947,1.0,0.515405356884003,168.943435668945,158.844055175781,0.10057757794857,0.0,10.0993700027466,0.0229664724320173,-15.8420886993408,55.3775444030762,52.0670967102051,7.52812242507935,327.787506103516,2.46762442588806,8.57037925720215,0.561984598636627
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.467771142721176,3.69962096214294,0.0,-0.103349409997463,0.369666755199432,52.8239517211914,-0.0530903302133083,0.0,10.6474771499634,1.0,0.532228827476501,172.385375976562,151.507949829102,0.117590703070164,0.0,20.877420425415,0.0275636222213507,-17.1956043243408,55.83447265625,49.0724143981934,8.92767333984375,323.893341064453,2.89161396026611,7.70037889480591,0.631549954414368
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.352536886930466,6.559241771698,0.0,-0.130632162094116,0.16666667163372,2.26430296897888,-0.021772027015686,0.0,5.40515375137329,1.0,0.647463142871857,167.729370117188,91.3268814086914,0.239916756749153,0.0,76.4024887084961,0.0399861261248589,-5.64017963409424,43.451343536377,23.6588001251221,10.3586559295654,259.056243896484,2.68347454071045,14.5607576370239,0.16666667163372
InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.298811823129654,11.6196556091309,0.370862305164337,-0.201964855194092,0.398696184158325,14.7141408920288,-0.0756742656230927,2.0,13.8800716400146,0.629137694835663,0.701188147068024,219.441558837891,93.5151748657227,0.473928242921829,116.063858032227,125.926383972168,0.0496351160109043,-23.6827697753906,68.6757125854492,29.2662029266357,15.5336437225342,196.892868041992,4.86135864257812,15.7383441925049,0.464630216360092
InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.305435866117477,14.7364835739136,0.281194418668747,-0.339485943317413,0.189088404178619,11.9023580551147,-0.0827323645353317,3.0,2.75242900848389,0.718805611133575,0.694564163684845,255.484848022461,112.34992980957,0.771994411945343,103.433082580566,143.134918212891,0.047697763890028,-30.4318408966064,93.9762115478516,41.3262138366699,17.5448970794678,264.401702880859,6.45362329483032,21.4075164794922,0.354784846305847
InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,,27.5409336090088,,,,,,2.0,,,,,,,,,,,,,,,,51.3750686645508,
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InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.914204061031342,2.51999998092651,0.0,-0.688944637775421,0.16666667163372,9.38847541809082,-0.11482410877943,0.0,0.74952620267868,1.0,0.085795909166336,31.6687927246094,337.448944091797,0.0646558403968811,0.0,-305.780151367188,0.0107759730890393,-42.3836135864258,11.6895122528076,124.558387756348,3.97760272026062,369.117736816406,1.46820378303528,23.6399993896484,0.16666667163372
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.569053709506989,5.21282815933228,0.0,-0.228723496198654,0.180951297283173,23.0271263122559,-0.0587061084806919,0.0,0.887745141983032,1.0,0.430946290493011,150.031967163086,198.113418579102,0.173213079571724,0.0,-48.0814552307129,0.028698293492198,-20.4382591247559,52.2329330444336,68.9722671508789,9.99117755889893,348.145385742188,3.47838234901428,17.5871715545654,0.324440598487854
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.807429075241089,4.81199979782104,0.19257090985775,-0.539232552051544,0.5,11.8549556732178,-0.134808138012886,0.0,18.4289093017578,0.807429075241089,0.19257090985775,46.9842834472656,197.000045776367,0.128606349229813,46.9842834472656,-150.015762329102,0.0643031746149063,-32.8910751342773,11.4634294509888,48.0649261474609,15.6889667510986,197.000045776367,3.82786202430725,5.7480001449585,0.25
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InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.734025835990906,7.4136209487915,0.400745958089828,-0.955249667167664,0.2411278039217,7.27738475799561,-0.140074908733368,3.0,2.09294772148132,0.599254012107849,0.265974193811417,95.7914123535156,264.361633300781,0.346134632825851,144.329879760742,-168.570205688477,0.0442750826478004,-50.4484024047852,34.499568939209,95.2106399536133,15.9458065032959,215.823165893555,5.74293041229248,19.7463798522949,0.279274672269821
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InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,,15.6508626937866,,,,,,2.0,,,,,,,,,,,,,,,,29.3071365356445,
InChI%3D1S%2FC21H33NO7%2Fc1-7-13%282%2918%2823%2929-16-9-11-22-10-8-15%2817%2816%2922%2912-28-19%2824%2921%2826%2C14%283%2927-6%2920%284%2C5%2925%2Fh7-8%2C14%2C16-17%2C25-26H%2C9-12H2%2C1-6H3,0.710954904556274,12.778862953186,0.0,-0.89153116941452,0.19543331861496,6.11284399032593,-0.0999319851398468,0.0,0.0,1.0,0.289045125246048,128.72819519043,316.628570556641,0.362460047006607,0.0,-187.900360107422,0.0104197226464748,-44.5053863525391,57.3299713134766,141.012664794922,4.64049386978149,445.356750488281,2.06667518615723,38.8611373901367,0.130952432751656
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.441392540931702,21.1248989105225,0.0,-0.314023435115814,0.136465519666672,0.0,-0.0361659824848175,1.0,0.0514998771250248,1.0,0.558607459068298,254.985168457031,201.480575561523,0.397414565086365,0.0,53.5045967102051,0.020087867975235,-16.5085315704346,116.391998291016,91.9689865112305,9.16942405700684,456.465759277344,4.18552827835083,32.4951019287109,0.370579421520233
InChI%3D1S%2FC10H13N3O2%2Fc1-13%2812-15%297-3-5-10%2814%299-4-2-6-11-8-9%2Fh2%2C4%2C6%2C8H%2C3%2C5%2C7H2%2C1H3,0.243717879056931,18.1076908111572,0.114921160042286,-0.237915530800819,0.168137207627296,11.2731065750122,-0.0461878180503845,3.0,0.660961091518402,0.885078847408295,0.756282150745392,427.282257080078,137.695068359375,0.738276839256287,64.927848815918,289.587188720703,0.0298146866261959,-26.0950698852539,241.40478515625,77.7945938110352,16.8446216583252,500.049468994141,9.51682949066162,31.1723098754883,0.300791144371033
InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,,29.4133129119873,,,,,,6.0,,,,,,,,,,,,,,,,42.7606887817383,
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.436586737632751,8.74565601348877,0.0,-0.209019914269447,0.130218967795372,5.12482595443726,-0.0283708032220602,0.0,2.06546926498413,1.0,0.563413262367249,203.124649047852,157.400497436523,0.269739270210266,0.0,45.7241477966309,0.0334029495716095,-10.2283878326416,73.2315444946289,56.7468376159668,12.0426025390625,360.525146484375,4.34166097640991,19.4143447875977,0.20497927069664
InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.336361885070801,17.3784847259521,0.0373875424265862,-0.250892132520676,0.177689522504807,2.46648669242859,-0.0309913326054811,2.0,2.80522418022156,0.962612450122833,0.663638114929199,300.080291748047,152.094284057617,0.495007306337357,16.9056949615479,147.985992431641,0.0357595048844814,-14.0134925842285,135.688674926758,68.7731704711914,16.1695384979248,435.268859863281,7.31145429611206,21.9015159606934,0.35941955447197
InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.42748036980629,9.27044868469238,0.330713599920273,-0.373502910137177,0.267099261283875,13.4966535568237,-0.095408171415329,3.0,1.04998886585236,0.669286370277405,0.572519600391388,165.073837280273,123.254867553711,0.500228226184845,95.3542251586914,41.8189735412598,0.0403430350124836,-27.5089130401611,47.5955276489258,35.537914276123,11.6320552825928,192.974487304688,3.35385537147522,14.8515510559082,0.382809549570084
InChI%3D1S%2FC14H13N3O2S%2Fc1-19-13-7-9%2820%282%2918%293-4-10%2813%2914-16-11-5-6-15-8-12%2811%2917-14%2Fh3-8H%2C1-2H3%2C%28H%2C16%2C17%29,0.24893194437027,25.3321056365967,0.174644291400909,-0.382208704948425,0.0847240909934044,0.038794219493866,-0.0481524057686329,4.0,0.78531926870346,0.82535570859909,0.75106805562973,421.289428710938,139.63102722168,1.15318560600281,97.9615631103516,281.658416748047,0.0440642088651657,-27.0096702575684,236.309860229492,78.3218994140625,24.716516494751,462.958892822266,13.8639993667603,42.4458961486816,0.227035135030746
InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.245769262313843,12.55006980896,0.217033758759499,-0.173641622066498,0.296840280294418,19.8397769927979,-0.0592696331441402,2.0,11.5836849212646,0.782966256141663,0.754230737686157,258.730407714844,84.3083953857422,0.532881319522858,74.4510040283203,174.422012329102,0.0498956851661205,-20.3317832946777,88.7545700073242,28.9210510253906,17.1161556243896,268.587799072266,5.87150573730469,17.5119304656982,0.560007393360138
InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.161058694124222,31.4708976745605,0.162725180387497,-0.226870179176331,0.276905447244644,5.85997676849365,-0.0475042127072811,5.0,0.183051079511642,0.837274849414825,0.8389413356781,332.791442871094,63.888801574707,1.1817479133606,64.5498657226562,268.902648925781,0.044694546610117,-18.8439826965332,132.011795043945,25.3434257507324,17.7294445037842,332.13037109375,7.03292036056519,27.833101272583,0.268623769283295
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InChI%3D1S%2FC9H12N2O2%2Fc1-2-13-8-5-3-7%284-6-8%2911-9%2810%2912%2Fh3-6H%2C2H2%2C1H3%2C%28H3%2C10%2C11%2C12%29,0.312194555997849,15.694483757019,0.254185259342194,-0.423356235027313,0.162802949547768,2.73270511627197,-0.0587204545736313,3.0,3.85724353790283,0.745814740657806,0.687805414199829,289.960296630859,131.612838745117,0.932709157466888,107.157669067383,158.347457885742,0.0563764087855816,-24.7549667358398,122.239471435547,55.4844398498535,23.7667808532715,314.415466308594,10.0194358825684,27.6455154418945,0.255200922489166
InChI%3D1S%2FC26H36O6%2Fc1-4-5-6-22-31-21-12-18-17-8-7-15-11-16%2828%299-10-24%2815%2C2%2923%2817%2919%2829%2913-25%2818%2C3%2926%2821%2C32-22%2920%2830%2914-27%2Fh9-11%2C17-19%2C21-23%2C27%2C29H%2C4-8%2C12-14H2%2C1-3H3,0.386549204587936,26.9053115844727,0.0498057343065739,-0.483364790678024,0.280326962471008,0.917176425457,-0.0539745837450027,4.0,5.84297275543213,0.950194239616394,0.613450765609741,304.247497558594,191.713226318359,0.767096400260925,24.7016887664795,112.534278869629,0.0421389415860176,-26.7692756652832,150.894821166992,95.0822372436523,20.8992595672607,471.259033203125,10.3652124404907,38.1946868896484,0.237717106938362
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InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.355366945266724,14.7640695571899,0.240979373455048,-0.458880662918091,0.163438007235527,8.50531196594238,-0.0753517895936966,1.0,3.30825901031494,0.759020626544952,0.644633054733276,273.705627441406,150.8857421875,0.832406222820282,102.317764282227,122.819892883301,0.0569613389670849,-31.9937191009521,116.213050842285,64.0647811889648,24.1852931976318,322.273620605469,10.2688665390015,26.6739292144775,0.297167658805847
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.301555812358856,6.78603506088257,0.109606929123402,-0.123785085976124,0.203332528471947,17.5788917541504,-0.0381404533982277,1.0,5.73062038421631,0.890393078327179,0.698444187641144,174.165771484375,75.1967010498047,0.286703050136566,27.3318557739258,98.9690704345703,0.0442636981606483,-9.51079845428467,43.4304084777832,18.7512359619141,11.0377054214478,222.030624389648,2.75238943099976,13.2339649200439,0.643164932727814
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.574269413948059,8.90844917297363,0.0,-0.298869580030441,0.24844266474247,7.62684917449951,-0.0349912270903587,0.0,14.0168571472168,1.0,0.425730556249619,211.46028137207,285.239501953125,0.221564844250679,0.0,-73.7792205810547,0.0316589921712875,-17.3801345825195,105.032272338867,141.67839050293,15.7250146865845,496.699768066406,7.81061124801636,19.6915512084961,0.243461221456528
InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.817894101142883,4.96320676803589,0.0629539489746094,-0.243361443281174,0.701427280902863,23.8058109283447,-0.0811204761266708,0.0,13.1912479400635,0.93704605102539,0.182105883955956,54.4006690979004,244.330307006836,0.0541849508881569,18.8062934875488,-189.929626464844,0.0237243063747883,-24.2332000732422,16.2511653900146,72.9890289306641,7.08718490600586,279.924682617188,2.11716175079346,11.57679271698,0.333333343267441
InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.458583474159241,14.9512424468994,0.149920895695686,-0.311529815196991,0.394151657819748,9.12433433532715,-0.0762447044253349,3.0,10.9099311828613,0.850079119205475,0.541416525840759,182.9580078125,154.966674804688,0.367800831794739,50.6619682312012,27.9913368225098,0.0430897697806358,-25.7649669647217,61.8260269165039,52.3670654296875,14.5610971450806,287.262725830078,4.92055416107178,14.5867576599121,0.397013247013092
InChI%3D1S%2FC9H8O4%2Fc10-7-3-1-6%285-8%287%2911%292-4-9%2812%2913%2Fh1-5%2C10-11H%2C%28H%2C12%2C13%29,0.424497902393341,9.70365619659424,0.562346518039703,-0.627788722515106,0.191587507724762,6.76520299911499,-0.110013112425804,2.0,2.98848366737366,0.437653481960297,0.575502097606659,226.967208862305,167.414001464844,0.851108372211456,221.778900146484,59.5532073974609,0.0759759396314621,-43.3871040344238,89.511604309082,66.0249328613281,29.9634819030762,172.602310180664,11.8170347213745,24.3823432922363,0.241906017065048
InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.432312995195389,15.6548633575439,0.258837401866913,-0.401905030012131,0.256616741418839,3.87368679046631,-0.0630505383014679,3.0,0.257979303598404,0.741162598133087,0.567687034606934,193.995498657227,147.734176635742,0.527757167816162,88.4524230957031,46.2613258361816,0.0386819951236248,-21.5462417602539,66.2940216064453,50.4851531982422,13.2187852859497,253.277267456055,4.51725149154663,23.9251365661621,0.241771131753922
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.495340555906296,12.55006980896,0.0187439303845167,-0.4210304915905,0.157541796565056,2.68104219436646,-0.0356555618345737,1.0,2.15033602714539,0.981256067752838,0.504659473896027,237.099197387695,232.720993041992,0.428951412439346,8.80627727508545,4.37821006774902,0.0338557995855808,-16.7517032623291,111.393997192383,109.337020874023,15.9061393737793,461.013916015625,7.47302532196045,30.7899303436279,0.30444672703743
InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,0.185944408178329,21.9761047363281,0.140805214643478,-0.273040443658829,0.14925642311573,4.42819261550903,-0.0379020608961582,5.0,4.30232095718384,0.859194815158844,0.814055621623993,444.073944091797,101.434181213379,1.19535779953003,76.8103866577148,342.639770507812,0.0471278578042984,-20.6758823394775,242.245941162109,55.3331680297852,25.7086277008057,468.697723388672,14.0242652893066,29.425895690918,0.236307725310326
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.645502924919128,6.95282793045044,0.0,-0.183090403676033,0.168603703379631,40.5910453796387,-0.0915452018380165,0.0,0.281025022268295,1.0,0.354497075080872,89.167106628418,162.364181518555,0.100549526512623,0.0,-73.1970825195312,0.0166717935353518,-23.0264835357666,22.428316116333,40.839672088623,4.19347763061523,251.531295776367,1.05479085445404,12.2871723175049,0.5
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.654118299484253,6.72603511810303,0.0,-0.332752704620361,0.192337721586227,22.1470375061035,-0.11096403002739,0.0,0.0,1.0,0.345881730318069,97.244270324707,183.904647827148,0.175951480865479,0.0,-86.6603775024414,0.018677981570363,-31.197416305542,27.3401203155518,51.70458984375,5.25129413604736,281.14892578125,1.47639560699463,15.1539649963379,0.336679548025131
InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.408260613679886,14.7640695571899,0.0324308611452579,-0.390711009502411,0.109954178333282,0.0,-0.031162440776825,1.0,0.0622423924505711,0.96756911277771,0.591739356517792,273.325653076172,188.576431274414,0.56630265712738,14.9798831939697,84.7492218017578,0.0375890471041203,-14.3939971923828,126.249694824219,87.1038513183594,17.3624610900879,446.922210693359,8.01975727081299,24.111930847168,0.386612564325333
InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,0.360716819763184,15.8520698547363,0.185724049806595,-0.360654324293137,0.219496220350266,12.4947118759155,-0.0678681805729866,2.0,4.96738719940186,0.814275979995728,0.639283180236816,242.731491088867,136.961730957031,0.639172434806824,70.5181579589844,105.769760131836,0.0413937643170357,-25.7690887451172,92.1635055541992,52.0034408569336,15.7169313430786,309.175048828125,5.96761226654053,24.8899307250977,0.344647526741028
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.221239015460014,13.2812767028809,0.0937839299440384,-0.190544858574867,0.144185394048691,4.94607639312744,-0.0351956710219383,1.0,2.85794997215271,0.906216084957123,0.778760969638824,277.277984619141,78.7721862792969,0.670717597007751,33.3917846679688,198.505798339844,0.0458852164447308,-12.5314245223999,98.7248764038086,28.0468502044678,16.337438583374,322.658386230469,5.81694793701172,23.316722869873,0.402958989143372
InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.444321125745773,12.0528631210327,0.0705077946186066,-0.417729705572128,0.206829950213432,7.49735164642334,-0.0622893422842026,3.0,0.390271365642548,0.929492175579071,0.555678904056549,201.477996826172,161.101913452148,0.522422969341278,25.5647106170654,40.3760833740234,0.0339716039597988,-22.5848636627197,73.051872253418,58.4123153686523,12.3174200057983,337.015197753906,4.46604919433594,20.9471378326416,0.293269574642181
InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.362754255533218,11.4568634033203,0.277525216341019,-0.336745321750641,0.251407712697983,10.3739757537842,-0.0652311593294144,3.0,3.11513471603394,0.722474753856659,0.637245714664459,238.432739257812,135.728637695312,0.591556131839752,103.839218139648,102.704109191895,0.053753424435854,-24.406982421875,89.2123260498047,50.7844123840332,20.112455368042,270.322174072266,7.52530384063721,17.9451370239258,0.360305935144424
InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.266680181026459,18.9028987884521,0.0956518426537514,-0.258617728948593,0.229376956820488,10.6666078567505,-0.0345878452062607,3.0,0.59872841835022,0.904348134994507,0.733319818973541,307.203735351562,111.71817779541,0.711149573326111,40.0706558227539,195.485565185547,0.0335280559957027,-14.4896068572998,128.694381713867,46.8011932373047,14.0456380844116,378.851257324219,5.88402557373047,31.6971015930176,0.287227511405945
InChI%3D1S%2FC16H19ClN4O2S%2Fc1-10-4-3-5-12%2811%2810%292%2919-14-8-13%2817%2920-16%2821-14%2924-9-15%2823%2918-6-7-22%2Fh3-5%2C8%2C22H%2C6-7%2C9H2%2C1-2H3%2C%28H%2C18%2C23%29%28H%2C19%2C20%2C21%29,0.426597088575363,31.8037605285645,0.117534220218658,-0.997194468975067,0.0937473028898239,6.40075731277466,-0.0588999427855015,6.0,0.271678596735001,0.882465779781342,0.573402941226959,439.136993408203,326.706665039062,1.34036135673523,90.0128402709961,112.430313110352,0.0369146801531315,-45.1081466674805,336.310272216797,250.206237792969,28.2708740234375,675.830810546875,21.6510696411133,54.5802383422852,0.168481737375259
InChI%3D1S%2FC16H12N2O%2Fc19-15-11-10-12-6-4-5-9-14%2812%2916%2815%2918-17-13-7-2-1-3-8-13%2Fh1-11%2C17H,0.412540555000305,14.7364835739136,0.152395829558372,-0.509371876716614,0.166679427027702,12.1738758087158,-0.0481324344873428,3.0,5.67691659927368,0.847604155540466,0.587459444999695,333.507843017578,234.20426940918,0.725347638130188,86.516960144043,99.303565979004,0.0512103401124477,-27.3253650665283,189.336441040039,132.960601806641,29.0727291107178,481.195159912109,16.5049419403076,39.163516998291,0.232068702578545
InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,0.315183728933334,10.9320697784424,0.12928207218647,-0.23335936665535,0.284417122602463,12.4947395324707,-0.0388539396226406,1.0,6.35480833053589,0.870717942714691,0.684816241264343,244.619125366211,112.584907531738,0.507032155990601,46.1800765991211,132.034225463867,0.0434662252664566,-13.8787841796875,87.3789367675781,40.2157821655273,15.5263109207153,311.023956298828,5.54606103897095,21.5499305725098,0.524178326129913
InChI%3D1S%2FC17H12O6%2Fc1-20-10-6-11-14%288-4-5-21-17%288%2922-11%2915-13%2810%297-2-3-9%2818%2912%287%2916%2819%2923-15%2Fh4-6%2C8%2C17H%2C2-3H2%2C1H3,0.348842144012451,24.8848972320557,0.289010941982269,-0.667214274406433,0.145022705197334,1.39600932598114,-0.0859829410910606,3.0,0.460637629032135,0.710989058017731,0.651157855987549,359.034393310547,192.344039916992,1.24543952941895,159.354400634766,166.690353393555,0.0367029048502445,-47.4091415405273,197.963821411133,106.054359436035,20.237190246582,392.024017333984,11.1583499908447,44.0671005249023,0.182227268815041
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.807787954807281,3.22320699691772,0.0757184252142906,-0.274219363927841,0.710292398929596,24.3019962310791,-0.0901385545730591,0.0,15.6364164352417,0.924281597137451,0.192212015390396,55.8829116821289,234.852874755859,0.0652501136064529,22.0140552520752,-178.969955444336,0.0297142062336206,-26.2065029144287,16.2471618652344,68.2801284790039,8.63898277282715,268.721710205078,2.51166152954102,9.83679294586182,0.36738058924675
InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,,13.8976564407349,,,,,,5.0,,,,,,,,,,,,,,,,26.660343170166,
InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.201028555631638,22.1088638305664,0.206932812929153,-0.175257787108421,0.359123289585114,5.62467908859253,-0.056281354278326,3.0,0.71220588684082,0.793067157268524,0.798971474170685,268.366149902344,67.5233917236328,0.696547627449036,69.5065689086914,200.842758178711,0.0387959443032742,-18.904317855835,90.1413803100586,22.68039894104,13.0311517715454,266.382965087891,4.37702751159668,17.3171367645264,0.354584604501724
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.811050951480865,2.35320711135864,0.0725431963801384,-0.292296975851059,0.712559044361115,22.7199974060059,-0.0974323302507401,0.0,14.745135307312,0.927456796169281,0.188949048519135,53.8984069824219,231.355255126953,0.0680958852171898,20.6932125091553,-177.456848144531,0.0306878555566072,-27.7929286956787,15.3747186660767,65.9949340820312,8.75382328033447,264.560455322266,2.49706029891968,8.96679306030273,0.333333343267441
InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.425200581550598,27.8549671173096,0.0,-0.328993409872055,0.0580920092761517,0.751835584640503,-0.0254524052143097,1.0,0.976686835289001,1.0,0.574799418449402,445.742126464844,329.732086181641,0.444743573665619,0.0,116.010032653809,0.0168210044503212,-19.7376842498779,345.661529541016,255.69873046875,13.0442552566528,775.474243164062,10.1154842376709,38.3650321960449,0.214513570070267
InChI%3D1S%2FC15H18N4O5%2Fc1-5-9%2816%2912%2821%298-6%284-24-14%2817%2922%2915%2823-2%2913-7%2818-13%293-19%2815%2910%288%2911%285%2920%2Fh6-7%2C13%2C18H%2C3-4%2C16H2%2C1-2H3%2C%28H2%2C17%2C22%29,0.267223060131073,27.405725479126,0.308355450630188,-0.721793472766876,0.101959869265556,2.02202129364014,-0.0762292146682739,9.0,0.477768540382385,0.691644549369812,0.732776939868927,512.734436035156,186.979766845703,1.97929632663727,215.760696411133,325.754699707031,0.0523356832563877,-53.3386650085449,358.767608642578,130.832412719727,36.6200218200684,483.953552246094,25.6235504150391,46.8122749328613,0.133460089564323
InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.249850869178772,8.47524166107178,0.101887002587318,-0.105158373713493,0.210752800107002,23.5781898498535,-0.0440099202096462,1.0,6.21948623657227,0.898113012313843,0.750149130821228,206.951538085938,68.9289855957031,0.315726190805435,28.1086387634277,138.022537231445,0.0402603559195995,-12.1414794921875,57.0938949584961,19.0161647796631,11.107048034668,247.771881103516,3.06421804428101,11.8427581787109,0.838823616504669
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.458539515733719,26.5036907196045,0.287110179662704,-0.662713229656219,0.165305271744728,2.59696483612061,-0.0703515782952309,5.0,0.166182994842529,0.712889850139618,0.541460514068604,294.518951416016,249.415374755859,0.782556414604187,156.169082641602,45.1035690307617,0.0310186706483364,-38.2666397094727,160.198959350586,135.665588378906,16.8721199035645,387.765228271484,9.17732524871826,39.8963088989258,0.155511260032654
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InChI%3D1S%2FC12Br10O%2Fc13-1-3%2815%297%2819%2911%288%2820%294%281%2916%2923-12-9%2821%295%2817%292%2814%296%2818%2910%2812%2922,0.86932098865509,14.8159999847412,0.0163046102970839,-1.09853935241699,0.100675337016582,2.77520537376404,-0.0869545266032219,0.0,1.15562784671783,0.983695387840271,0.130679026246071,92.8993148803711,617.997619628906,0.165135845541954,11.5908975601196,-525.098266601562,0.0140357483178377,-61.8157043457031,66.0418395996094,439.332580566406,9.97797012329102,699.306030273438,7.09330797195435,52.4220008850098,0.239429712295532
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