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

SMILES,RPSA,RNCS,THSA,FNSA-1,RPCS,nHBAcc,FPSA-1,FPSA-2,FPSA-3,DPSA-1,PNSA-3,RNCG,bpol
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,0.14626944065094,1.98461592197418,880.172668457031,0.467279702425003,2.4998664855957,4.0,0.532720327377319,1.35540270805359,0.0420936718583107,67.4674758911133,-66.1164703369141,0.140498638153076,25.6525192260742
InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,,,,,,3.0,,,,,,,15.7444486618042
InChI%3D1S%2FC11H13N5O4%2Fc1-15%282%297-12-11-14-13-9%2820-11%295-3-8-4-6-10%2819-8%2916%2817%2918%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C12%2C14%29,0.118096061050892,1.89126706123352,536.588806152344,0.476017147302628,1.08336532115936,5.0,0.523982882499695,0.987083435058594,0.0365253016352654,29.1844387054443,-31.3297424316406,0.156257629394531,24.7861042022705
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,0.0,9.45716094970703,529.982238769531,0.684986531734467,3.25998592376709,0.0,0.315013498067856,0.272964149713516,0.0232380870729685,-196.079132080078,-40.994213104248,0.147448465228081,7.56603479385376
InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,0.385938942432404,17.9097785949707,175.477157592773,0.243266001343727,11.213005065918,2.0,0.756734013557434,0.577400028705597,0.0703433454036713,146.731185913086,-26.521577835083,0.515052974224091,8.47524166107178
InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,0.233325019478798,5.97993993759155,408.942352294922,0.615073978900909,0.818271040916443,5.0,0.384926021099091,0.653618633747101,0.0248871278017759,-122.760307312012,-46.5606384277344,0.204258933663368,16.7164840698242
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,,,,,,3.0,,,,,,,16.4736557006836
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%29,0.378431111574173,3.96147537231445,232.877365112305,0.426925182342529,1.84159564971924,5.0,0.573074817657471,0.84653389453888,0.0381335131824017,54.7565116882324,-37.9853591918945,0.234970092773438,16.7164840698242
InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,0.0439170934259892,7.21931505203247,302.63916015625,0.205295383930206,3.85170459747314,2.0,0.794704616069794,0.480106711387634,0.0373480170965195,186.572006225586,-11.1501483917236,0.519317388534546,12.1168632507324
InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,0.117824696004391,7.75511074066162,320.409454345703,0.441343814134598,2.46113848686218,2.0,0.558656215667725,0.461955517530441,0.0491460934281349,42.6083068847656,-23.7503147125244,0.364190459251404,6.75244903564453
InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,0.0,1.11215806007385,398.778289794922,0.297908425331116,1.6148099899292,1.0,0.702091574668884,0.462001144886017,0.0337320379912853,161.179458618164,-10.4904308319092,0.251741081476212,14.7364835739136
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%2C3-4H2,0.207074642181396,5.8306713104248,460.811553955078,0.592510223388672,3.15318202972412,3.0,0.407489806413651,0.583929777145386,0.0382685363292694,-107.525299072266,-48.528736114502,0.194431900978088,17.6948623657227
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%2C15-18H2,0.214111104607582,2.97188520431519,416.599578857422,0.322262227535248,1.17804801464081,6.0,0.677737772464752,1.32176101207733,0.0656425207853317,188.437515258789,-36.1543922424316,0.154761627316475,12.3944835662842
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,0.252584606409073,8.91285991668701,293.042114257812,0.380470097064972,7.57813119888306,3.0,0.619529902935028,0.749165117740631,0.0495510064065456,93.7291259765625,-27.4808731079102,0.324988603591919,19.4472770690918
InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,0.185747221112251,8.14295959472656,387.2265625,0.379408180713654,2.71159505844116,1.0,0.620591819286346,0.706905961036682,0.0380838811397552,114.697448730469,-25.3091564178467,0.264260560274124,15.8296909332275
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%2C1-4H3,0.0869855433702469,0.0941236317157745,738.208251953125,0.22378146648407,0.240817368030548,4.0,0.77621853351593,1.6094114780426,0.0303865130990744,446.667205810547,-21.9925098419189,0.150228843092918,47.289867401123
InChI%3D1S%2FC9H10N4S%2Fc10-7-3-1-6%282-4-7%298-5-14-9%2812-8%2913-11%2Fh1-5H%2C10-11H2%2C%28H%2C12%2C13%29,0.202954649925232,11.4800491333008,377.649017333984,0.370970487594604,2.17981791496277,4.0,0.629029512405396,0.907342672348022,0.0567743927240372,122.27124786377,-33.8060035705566,0.209673345088959,16.2648983001709
InChI%3D1S%2FC17H19N3O3S%2Fc1-10-8-18-15%2811%282%2916%2810%2923-4%299-24%2821%2917-19-13-6-5-12%2822-3%297-14%2813%2920-17%2Fh5-8H%2C9H2%2C1-4H3%2C%28H%2C19%2C20%29,0.124156408011913,3.68984651565552,605.012634277344,0.209108829498291,0.0144065422937274,4.0,0.790891170501709,1.49325013160706,0.0407284684479237,401.881896972656,-26.766429901123,0.184827923774719,33.8073463439941
InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,0.223532885313034,30.7616882324219,171.505767822266,0.600084662437439,17.1736640930176,0.0,0.399915307760239,0.144913107156754,0.0499071180820465,-44.2133369445801,-22.5078773498535,0.623035907745361,3.80941390991211
InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,0.1321841776371,5.50244617462158,646.666564941406,0.428729951381683,3.25594592094421,1.0,0.571270048618317,0.839400351047516,0.0372320525348186,106.215995788574,-41.641471862793,0.256248772144318,26.236967086792
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,8.5507173538208,305.882202148438,1.0,0.0,0.0,0.0,0.0,0.0,-305.882202148438,-33.7673797607422,0.16666667163372,2.51999998092651
InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.27759838104248,8.62636852264404,244.59489440918,0.340463727712631,0.95306122303009,3.0,0.659536242485046,0.608515977859497,0.0396923571825027,108.033409118652,-25.4155235290527,0.359317004680634,13.5080699920654
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,0.20719413459301,17.7949047088623,348.504669189453,0.360273271799088,4.79258155822754,2.0,0.639726758003235,0.639615893363953,0.0475168824195862,122.843231201172,-32.1202201843262,0.344647526741028,15.8520698547363
InChI%3D1S%2FC20H31NO6%2Fc1-6-13%284%2918%2823%2927-16-8-10-21-9-7-15%2817%2816%2921%2911-26-19%2824%2920%2825%2C12%282%293%2914%285%2922%2Fh6-7%2C12%2C14%2C16-17%2C22%2C25H%2C8-11H2%2C1-5H3,0.110502026975155,3.74261713027954,780.805969238281,0.354890823364258,0.0,7.0,0.645109176635742,1.689173579216,0.0265724286437035,254.755187988281,-37.1911659240723,0.14866216480732,41.6174163818359
InChI%3D1S%2FC17H15NO2%2Fc1-11%2819%2918%2812%282%2920%2917-9-5-8-15-14-7-4-3-6-13%2814%2910-16%2815%2917%2Fh3-9H%2C10H2%2C1-2H3,0.148083508014679,9.11095237731934,459.032073974609,0.349094212055206,0.0,3.0,0.650905787944794,0.769690036773682,0.029215382412076,162.622985839844,-27.4821262359619,0.23662705719471,20.2941055297852
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,0.145820572972298,9.6912670135498,349.888702392578,0.34449765086174,9.04905700683594,0.0,0.655502319335938,0.57173490524292,0.0549926236271858,127.39363861084,-14.9111576080322,0.412481009960175,10.9320697784424
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,0.0844370573759079,13.4587135314941,297.9599609375,0.396349281072617,3.49920439720154,1.0,0.603650748729706,0.324976325035095,0.0355733260512352,67.463996887207,-20.4291000366211,0.489779651165009,8.29924201965332
InChI%3D1S%2FC10H13N5O3S%2Fc11-10-13-8-7%289%2819%2914-10%2912-3-15%288%296-1-4%2817%295%282-16%2918-6%2Fh3-6%2C16-17H%2C1-2H2%2C%28H3%2C11%2C13%2C14%2C19%29,0.338092118501663,5.53897285461426,386.488098144531,0.353916198015213,1.95831549167633,8.0,0.646083772182465,1.68792271614075,0.0716220214962959,170.596694946289,-56.5728149414062,0.150420859456062,28.9269332885742
InChI%3D1S%2FC3H4N2O3%2Fc6-3-5%284-7%291-2-8-3%2Fh1-2H2,0.276945829391479,9.26496696472168,216.231979370117,0.417422145605087,4.57958364486694,3.0,0.58257782459259,0.433911830186844,0.0383393242955208,49.3904113769531,-25.6330051422119,0.402633428573608,8.86482810974121
InChI%3D1S%2FC2H5NS%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.139233574271202,23.7907848358154,219.042373657227,0.460761904716492,10.5420532226562,1.0,0.539238095283508,0.239652812480927,0.0389539785683155,19.9701232910156,-20.132755279541,0.671462893486023,7.74603509902954
InChI%3D1S%2FC14H15N3%2Fc1-10-5-3-4-6-14%2810%2917-16-12-7-8-13%2815%2911%282%299-12%2Fh3-9H%2C15H2%2C1-2H3,0.0362505204975605,5.41872835159302,500.347686767578,0.326529890298843,2.66007590293884,3.0,0.673470079898834,0.706922292709351,0.0380522720515728,180.120178222656,-14.2045164108276,0.287922322750092,17.05810546875
InChI%3D1S%2FC8H16N2O3%2Fc1-3-5-6-7-10%289-12%298%2811%2913-4-2%2Fh3-7H2%2C1-2H3,0.0603763237595558,0.403283804655075,674.475219726562,0.394918888807297,2.38111877441406,3.0,0.605081140995026,0.605652749538422,0.022189237177372,150.857437133789,-25.8680171966553,0.301293849945068,21.9833126068115
InChI%3D1S%2FC6H7N3O%2Fc1-9%288-10%296-4-2-3-5-7-6%2Fh2-5H%2C1H3,0.0338287949562073,4.7488579750061,343.201263427734,0.341640889644623,1.16718602180481,2.0,0.658359110355377,0.403743833303452,0.0354984439909458,112.503967285156,-11.7811126708984,0.395191729068756,10.5904493331909
InChI%3D1S%2FC17H14O6%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%2C8-9%2C17-18H%2C2-3H2%2C1H3,0.228551849722862,6.39355087280273,504.656860351562,0.262048244476318,0.455110102891922,3.0,0.737951755523682,1.50231945514679,0.0420743189752102,311.320953369141,-45.1217269897461,0.192374989390373,26.1133117675781
InChI%3D1S%2FC6H6O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4%2C7-8H,0.412578821182251,15.0140552520752,184.703002929688,0.400197744369507,10.0402965545654,0.0,0.599802255630493,0.503104567527771,0.0685865804553032,62.7617073059082,-26.8374080657959,0.429665774106979,6.559241771698
InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,0.181076928973198,3.81822514533997,413.183471679688,0.334784507751465,1.42687904834747,4.0,0.665215492248535,0.994676649570465,0.0607853457331657,166.71728515625,-30.7891120910645,0.201304972171783,12.6648979187012
InChI%3D1S%2FC2H5NO2%2Fc1-5-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.484532564878464,15.4941930770874,155.502395629883,0.37023138999939,2.99515962600708,3.0,0.62976861000061,0.563932538032532,0.0659554451704025,78.2952651977539,-33.2747192382812,0.363919317722321,7.38203477859497
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,0.0,1.97587132453918,322.386016845703,0.169756859540939,2.08090615272522,1.0,0.830243110656738,0.348809093236923,0.0274417325854301,212.931549072266,-6.92094564437866,0.387785345315933,12.55006980896
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0966439843177795,1.44746065139771,416.538177490234,0.389449208974838,2.80930066108704,4.0,0.610550761222839,0.829474866390228,0.0389963760972023,101.950103759766,-33.4879608154297,0.222920119762421,30.232105255127
InChI%3D1S%2FC3H5N3O4%2Fc4-3%289%296%285-10%291-2%287%298%2Fh1H2%2C%28H2%2C4%2C9%29%28H%2C7%2C8%29,0.591637670993805,5.09874868392944,137.332107543945,0.530622720718384,0.554051101207733,5.0,0.469377279281616,0.661149919033051,0.0750725120306015,-20.5968132019043,-44.477897644043,0.237448588013649,8.04203510284424
InChI%3D1S%2FC14H8O3%2Fc15-11-7-3-6-10-12%2811%2914%2817%299-5-2-1-4-8%289%2913%2810%2916%2Fh1-7%2C15H,0.260815918445587,6.41559505462646,354.139709472656,0.481030464172363,5.84365510940552,2.0,0.518969535827637,0.673561036586761,0.0474473051726818,18.1764278411865,-35.1992645263672,0.277091830968857,10.6616563796997
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,,,,,1.0,,,,,,,8.47524166107178
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InChI%3D1S%2FC19H29N5O2%2Fc1-23-19%2821-18%2815-25%2922-23%2920-9-6-12-26-17-8-5-7-16%2813-17%2914-24-10-3-2-4-11-24%2Fh5%2C7-8%2C13%2C25H%2C2-4%2C6%2C9-12%2C14-15H2%2C1H3%2C%28H%2C20%2C21%2C22%29,0.140267729759216,6.14029598236084,684.604919433594,0.184585317969322,2.85270619392395,6.0,0.815414667129517,1.88174116611481,0.0502945259213448,502.329528808594,-29.0072078704834,0.17017275094986,41.0854187011719
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InChI%3D1S%2FC16H23NO6%2Fc1-9-13%2818%2923-11-5-7-17-6-4-10%2812%2811%2917%298-22-14%2819%2916%283%2C21%2915%289%2C2%2920%2Fh4%2C9%2C11-12%2C20-21H%2C5-8H2%2C1-3H3,0.240765810012817,1.74383449554443,416.970458984375,0.227832585573196,0.208989128470421,7.0,0.772167384624481,1.86060404777527,0.0428452081978321,298.947998046875,-29.2456703186035,0.159876197576523,32.8717613220215
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InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,0.170571640133858,5.45626735687256,301.252655029297,0.271444886922836,0.818971395492554,2.0,0.728555142879486,0.659691572189331,0.0306748561561108,166.024795532227,-19.6127529144287,0.343967795372009,18.178897857666
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InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,0.366762697696686,6.18728733062744,377.097351074219,0.339954435825348,0.222661718726158,7.0,0.660045564174652,1.68105781078339,0.042987123131752,190.616577148438,-54.735538482666,0.153866082429886,32.8717613220215
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InChI%3D1S%2FC4H10N2O3%2Fc1-6%285-9%292-4%288%293-7%2Fh4%2C7-8H%2C2-3H2%2C1H3,0.323938518762589,16.8242683410645,232.514297485352,0.3261878490448,3.75145578384399,3.0,0.6738121509552,0.724442362785339,0.0533652864396572,119.556602478027,-31.6388874053955,0.365571349859238,12.55006980896
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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,,,,,,4.0,,,,,,,11.6472415924072
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InChI%3D1S%2FC12H6Cl4%2Fc13-7-1-3-9%2811%2815%295-7%2910-4-2-8%2814%296-12%2810%2916%2Fh1-6H,0.0,9.553448677063,362.872436523438,0.400482922792435,2.2383120059967,0.0,0.599517047405243,0.287024289369583,0.0353855267167091,72.224006652832,-10.2825317382812,0.20497927069664,8.74565601348877
InChI%3D1S%2FC18H25NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C11%2C14-15%2C20%2C23H%2C5-10H2%2C1-2H3,0.207364857196808,3.41525936126709,559.720886230469,0.275376707315445,0.286955207586288,7.0,0.724623322486877,1.81302392482758,0.0457581914961338,317.236389160156,-32.4566612243652,0.156761556863785,35.0581741333008
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InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,0.255016714334488,10.0381517410278,271.577423095703,0.331566512584686,0.696574330329895,4.0,0.668433487415314,0.707626521587372,0.0602551773190498,122.802040100098,-26.4989051818848,0.258414387702942,8.61044883728027
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InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,0.163502424955368,8.04498672485352,366.512969970703,0.228390112519264,4.22592449188232,2.0,0.771609902381897,0.841689109802246,0.0427496656775475,238.012741088867,-17.4908409118652,0.319197446107864,17.4476909637451
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InChI%3D1S%2FC11H23NO2%2Fc12-10-8-6-4-2-1-3-5-7-9-11%2813%2914%2Fh1-10%2C12H2%2C%28H%2C13%2C14%29,0.18042565882206,7.30734634399414,377.879333496094,0.163719952106476,0.907033026218414,3.0,0.836280047893524,1.11832189559937,0.0436411909759045,310.095794677734,-17.8114490509033,0.247911497950554,25.4417610168457
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InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,0.0314617417752743,0.0,445.58251953125,0.321386843919754,3.07657122612,4.0,0.678613126277924,0.921772420406342,0.042139895260334,164.344360351562,-25.4579772949219,0.222961068153381,30.232105255127
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InChI%3D1S%2FC10H12N4O5%2Fc15-6-5-12-3-4-13%2810%2812%2916%2911-7-8-1-2-9%2819-8%2914%2817%2918%2Fh1-2%2C7%2C15H%2C3-6H2,0.201460257172585,8.46310424804688,430.22900390625,0.37413626909256,0.414054751396179,5.0,0.62586373090744,1.10223245620728,0.0480959601700306,135.623123168945,-38.4590110778809,0.223942279815674,21.2084846496582
InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,0.0557882338762283,8.7328052520752,292.109405517578,0.296912312507629,3.41522264480591,1.0,0.703087687492371,0.419957846403122,0.0429928079247475,125.65788269043,-9.17331504821777,0.505981922149658,9.17886257171631
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InChI%3D1S%2FC6H14N2O4%2Fc1-5%2810%292-8%287-12%293-6%2811%294-9%2Fh5-6%2C9-11H%2C2-4H2%2C1H3,0.303463608026505,7.98469877243042,260.245849609375,0.307357281446457,0.0558777935802937,4.0,0.692642748355865,1.03797829151154,0.0494470410048962,143.95361328125,-32.0165214538574,0.262275755405426,16.9228973388672
InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,0.142449706792831,11.9597082138062,444.389251708984,0.357657998800278,5.09374284744263,2.0,0.6423419713974,0.661992192268372,0.0407920219004154,147.525466918945,-22.0022945404053,0.337852209806442,15.5316905975342
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%2C1H3,0.0860760360956192,1.07494246959686,586.199768066406,0.311322212219238,0.0912726745009422,4.0,0.688677787780762,1.25712656974792,0.0351836234331131,242.039566040039,-22.8434200286865,0.170793071389198,27.6121406555176
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InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,0.0,15.538613319397,303.878143310547,0.429331928491592,1.49760687351227,0.0,0.570668041706085,0.253947108983994,0.0281189661473036,42.9489593505859,-10.5720615386963,0.323617517948151,8.61044883728027
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InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,0.138921454548836,0.0972847118973732,528.461120605469,0.255293548107147,0.439899384975433,3.0,0.744706451892853,1.16028344631195,0.0326336435973644,300.362457275391,-28.9003982543945,0.189779549837112,34.4417953491211
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,0.0702748596668243,4.17093801498413,450.501342773438,0.421887964010239,3.72454738616943,1.0,0.578112006187439,0.585919797420502,0.0436144359409809,75.6988754272461,-23.1291961669922,0.305756390094757,12.6080703735352
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InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,32.1631278991699,350.703155517578,0.665422797203064,26.1707324981689,0.0,0.334577172994614,0.11771234869957,0.0422445610165596,-116.028602600098,-27.5260772705078,0.384534329175949,2.35320711135864
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%2C1-3H3,0.242935359477997,4.62834882736206,518.253479003906,0.259551376104355,0.636082708835602,2.0,0.740448653697968,1.9800546169281,0.05417200922966,329.201293945312,-51.0967826843262,0.134424090385437,29.9453125
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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%29,0.10398168861866,0.499634236097336,711.829284667969,0.422144562005997,0.321641862392426,2.0,0.577855408191681,0.807137727737427,0.0304407682269812,123.702339172363,-25.0433769226074,0.247099101543427,26.9245548248291
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InChI%3D1S%2FC6H12ClN3O3%2Fc1-5%2811%294-10%289-13%296%2812%298-3-2-7%2Fh5%2C11H%2C2-4H2%2C1H3%2C%28H%2C8%2C12%29,0.265945255756378,7.79209566116333,301.627044677734,0.461232632398605,0.349654465913773,4.0,0.538767397403717,0.755996108055115,0.0372983366250992,31.8594398498535,-42.498233795166,0.278909027576447,16.4764842987061
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InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,0.0801773220300674,0.312048316001892,647.936645507812,0.390592932701111,0.948734402656555,2.0,0.609407067298889,0.794394552707672,0.0307790637016296,154.13591003418,-25.3183555603027,0.26088547706604,21.7128982543945
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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%29,0.30773600935936,0.127662017941475,412.45556640625,0.489972174167633,0.562134325504303,3.0,0.510027825832367,0.988074600696564,0.0425575338304043,11.9493017196655,-52.2902946472168,0.180604815483093,20.8464832305908
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InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,0.446640402078629,10.2667083740234,208.852798461914,0.337613552808762,2.35012888908386,4.0,0.662386476993561,0.817125856876373,0.0809161514043808,122.57804107666,-32.8594398498535,0.320731967687607,11.4568634033203
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InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,0.19685086607933,9.75111293792725,285.321624755859,0.513920843601227,4.75494909286499,1.0,0.486079186201096,0.483377933502197,0.0511014051735401,-9.8908462524414,-29.1227149963379,0.360040187835693,7.15524196624756
InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,0.323166698217392,34.8718643188477,166.812118530273,0.467328459024429,9.30436325073242,2.0,0.532671511173248,0.229597985744476,0.0355829559266567,16.1044330596924,-21.49462890625,0.55928498506546,5.55762100219727
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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%29,0.145136207342148,7.94155645370483,542.199523925781,0.406607985496521,4.25915431976318,4.0,0.593392014503479,1.04757225513458,0.0484900325536728,118.468238830566,-38.4275398254395,0.223086312413216,22.574104309082
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,0.0878650024533272,0.287450522184372,602.115051269531,0.221018940210342,0.593722403049469,4.0,0.778981029987335,1.18099653720856,0.024915549904108,368.319793701172,-19.519868850708,0.186916083097458,43.7025871276855
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%2C1H3,0.0348317660391331,4.85755109786987,580.254211425781,0.33411180973053,2.08746123313904,2.0,0.66588819026947,0.733706295490265,0.0361070483922958,199.462249755859,-18.4471340179443,0.231967225670815,19.3361053466797
InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,0.0555123053491116,9.54003620147705,246.666397094727,0.75119948387146,8.81116199493408,0.0,0.248800501227379,0.16688372194767,0.0349056795239449,-131.208648681641,-32.7857475280762,0.251916706562042,6.21541404724121
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,0.0,11.4158554077148,329.852386474609,0.509154200553894,1.62185728549957,0.0,0.490845799446106,0.244226023554802,0.0315356403589249,-6.0390739440918,-15.61767578125,0.254671931266785,6.72203493118286
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%2C1-3H3,0.322432607412338,6.07509899139404,321.692047119141,0.301902770996094,2.9080855846405,2.0,0.698097229003906,1.13458442687988,0.0503144189715385,188.103225708008,-36.4773216247559,0.237814456224442,21.4309329986572
InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,0.130046918988228,11.4480628967285,315.630828857422,0.511546194553375,9.38074493408203,2.0,0.488453805446625,0.425594359636307,0.0506347939372063,-8.3782262802124,-28.2390632629395,0.324997246265411,9.66203498840332
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0678523853421211,11.9850616455078,290.299407958984,0.230744495987892,0.210259944200516,2.0,0.769255518913269,0.512528657913208,0.0366396084427834,167.708877563477,-14.683744430542,0.5671706199646,12.2796564102173
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,0.0804309025406837,19.3985137939453,366.625335693359,0.362267196178436,0.965093851089478,0.0,0.637732803821564,0.363502353429794,0.035451665520668,109.826072692871,-14.997802734375,0.604933142662048,10.6616563796997
InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,0.0,0.0,361.771881103516,0.168195709586143,1.33329236507416,1.0,0.831804275512695,0.41874834895134,0.0234780013561249,240.074935913086,-6.83126974105835,0.32366344332695,16.9228973388672
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%2C1-4H3,0.0281010288745165,2.54847049713135,604.052551269531,0.306197285652161,1.14022278785706,2.0,0.693802714347839,0.753988146781921,0.031677033752203,240.903701782227,-10.5688352584839,0.258293598890305,28.0105533599854
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%2C6H2,0.0,10.2757987976074,435.538543701172,0.28298208117485,1.88814032077789,1.0,0.717017948627472,0.587897419929504,0.0319348983466625,189.039337158203,-16.4821224212646,0.208086460828781,16.3544845581055
InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,,,,,,3.0,,,,,,,13.5580348968506
InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,0.0979136228561401,16.3917484283447,210.427276611328,0.39585679769516,1.37178456783295,1.0,0.60414320230484,0.304962962865829,0.038648247718811,48.5864143371582,-18.1790561676025,0.717675685882568,7.80203485488892
InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,0.178497329354286,11.0966510772705,293.332366943359,0.365662783384323,0.559846520423889,3.0,0.634337186813354,0.560272812843323,0.0252988766878843,95.93505859375,-25.3883571624756,0.337355077266693,14.4660701751709
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,0.467279106378555,14.1604518890381,152.189483642578,0.755949676036835,11.2147340774536,2.0,0.244050309062004,0.209559246897697,0.0521081425249577,-146.241119384766,-42.6541328430176,0.382776528596878,3.98441410064697
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,0.115924082696438,8.71896743774414,392.678375244141,0.274948716163635,4.47254991531372,0.0,0.725051283836365,0.675511240959167,0.0422663278877735,199.921234130859,-19.7007007598877,0.338667839765549,16.9504833221436
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,0.147302508354187,5.43421316146851,320.871856689453,0.239316254854202,2.37354874610901,2.0,0.76068377494812,0.794139325618744,0.0608456023037434,196.191696166992,-18.5554122924805,0.332431435585022,11.5280704498291
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%2C16-17H2,0.077278345823288,5.23794031143188,476.159790039062,0.469755828380585,3.28197312355042,2.0,0.530244171619415,0.639459311962128,0.0443307347595692,31.2143077850342,-31.7275867462158,0.249430686235428,12.6384840011597
InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.212839499115944,10.7315492630005,315.338409423828,0.429280608892441,1.43547379970551,3.0,0.570719361305237,0.560271441936493,0.0299988351762295,56.6607093811035,-29.9439601898193,0.340709775686264,13.6432771682739
InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,0.130693346261978,8.84182643890381,370.041320800781,0.280669033527374,4.41022253036499,1.0,0.719330966472626,0.588871419429779,0.0445498377084732,186.727035522461,-19.8815422058105,0.425884425640106,13.2812767028809
InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,0.0491767749190331,7.45191669464111,316.0634765625,0.254326730966568,12.6905031204224,0.0,0.745673298835754,0.354220539331436,0.0355773381888866,163.328674316406,-10.788104057312,0.455862015485764,11.3928632736206
InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,0.0,0.0,455.310607910156,0.186290144920349,0.746717870235443,1.0,0.813709855079651,0.583097815513611,0.0235267356038094,285.670867919922,-8.50973129272461,0.227353751659393,25.6685543060303
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,0.116073034703732,7.79595613479614,316.246185302734,0.419146567583084,2.40755867958069,2.0,0.580853402614594,0.483752369880676,0.0519517660140991,57.8545227050781,-22.2427272796631,0.363095372915268,6.75244903564453
InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,0.331128269433975,13.4583473205566,206.639663696289,0.367445319890976,4.97719097137451,0.0,0.632554650306702,0.578948855400085,0.0519113466143608,81.9022598266602,-24.7950191497803,0.390879392623901,8.74565601348877
InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,,,,,,3.0,,,,,,,16.9592418670654
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%29,0.144624456763268,8.38696765899658,484.611114501953,0.461804389953613,2.30035495758057,4.0,0.538195610046387,0.69800990819931,0.0402016080915928,43.2792663574219,-24.7171249389648,0.214430093765259,17.078483581543
InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,0.201332449913025,14.7731409072876,303.936462402344,0.302504688501358,10.8689489364624,2.0,0.697495341300964,0.598620653152466,0.0544282272458076,150.3154296875,-22.4128894805908,0.459469020366669,12.55006980896
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,0.168181896209717,34.3210716247559,186.350967407227,0.196818992495537,0.616844117641449,1.0,0.803180992603302,0.328657925128937,0.0363871417939663,135.842376708984,-14.277886390686,0.910916030406952,8.47524166107178
InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,0.275537580251694,6.09255886077881,296.151489257812,0.447620034217834,0.0261548198759556,4.0,0.552379965782166,0.853577613830566,0.0404994338750839,42.8245887756348,-38.4415512084961,0.250213623046875,15.694483757019
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%2C1H3,0.125677064061165,5.63081216812134,437.878265380859,0.338230490684509,4.31987953186035,3.0,0.661769509315491,0.729386687278748,0.0381892435252666,162.034744262695,-23.3394508361816,0.351813137531281,19.3361053466797
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.585740447044373,11.4508047103882,120.973403930664,0.39023095369339,2.24998354911804,2.0,0.60976904630661,0.65316504240036,0.0846425294876099,64.110221862793,-32.729061126709,0.32166463136673,7.01282787322998
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%29,0.238096222281456,9.23428916931152,383.190185546875,0.454080492258072,1.82117080688477,4.0,0.54591953754425,0.824738264083862,0.043050155043602,46.189323425293,-38.2025489807129,0.221331477165222,17.4040699005127
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%2C1H3,0.0059888893738389,1.22939717769623,850.824768066406,0.309616684913635,0.348211467266083,1.0,0.690383315086365,0.989825546741486,0.0350845158100128,325.917572021484,-23.8628845214844,0.239826425909996,28.3665542602539
InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,0.0,1.78021204471588,434.946258544922,0.375718891620636,0.66756284236908,2.0,0.624281108379364,0.500258684158325,0.0400858521461487,108.111206054688,-10.4094686508179,0.187132000923157,12.2520704269409
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,0.0,8.94274520874023,501.810150146484,0.757606744766235,0.693982303142548,0.0,0.242393255233765,0.225520610809326,0.0177547316998243,-258.539367675781,-44.4929733276367,0.137276440858841,6.8928279876709
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.0,26.5011253356934,386.349609375,0.447406709194183,4.24905776977539,0.0,0.552593290805817,0.259851306676865,0.0326782763004303,40.6387901306152,-26.6452217102051,0.359306991100311,7.39924192428589
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%29,0.0932945758104324,8.34603691101074,450.542449951172,0.259050101041794,5.80898952484131,3.0,0.740949869155884,0.888668417930603,0.0495998375117779,239.456283569336,-17.7858276367188,0.244077041745186,19.9045181274414
InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.455680519342422,6.85634708404541,186.250961303711,0.455680519342422,5.31384134292603,6.0,0.5443195104599,0.7936070561409,0.0907414108514786,30.3297863006592,-41.1795845031738,0.190814688801765,8.53924179077148
InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,48.7474060058594,227.379013061523,0.487429320812225,11.0486373901367,0.0,0.512570679187775,0.100024409592152,0.0267200320959091,5.71661853790283,-11.5717744827271,0.561984598636627,4.56962108612061
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,49.3531455993652,221.852035522461,0.466782182455063,10.2631206512451,0.0,0.533217787742615,0.11780920624733,0.0303369630128145,14.7388801574707,-12.9726419448853,0.631549954414368,3.69962096214294
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.0,2.88803458213806,281.622711181641,0.364042401313782,5.8033504486084,0.0,0.635957598686218,0.235653400421143,0.0392755679786205,76.5774993896484,-6.33160638809204,0.16666667163372,6.559241771698
InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.37106055021286,15.2698907852173,198.523590087891,0.29842883348465,13.4286870956421,2.0,0.70157116651535,0.474187105894089,0.0489888489246368,127.25114440918,-24.2496185302734,0.464630216360092,11.6196556091309
InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,0.252995222806931,5.08224630355835,250.486389160156,0.301986038684845,2.32576060295105,3.0,0.698013961315155,0.775828838348389,0.0506580732762814,132.796478271484,-24.4180870056152,0.354784846305847,14.7364835739136
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,,,,,,2.0,,,,,,,27.5409336090088
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.367858350276947,19.8405609130859,163.740005493164,0.38664385676384,7.9897665977478,2.0,0.613356113433838,0.387337535619736,0.0555683076381683,58.7239761352539,-22.7978782653809,0.552041709423065,5.46603488922119
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,9.4163999557495,384.243408203125,0.891472697257996,1.12166857719421,0.0,0.108527325093746,0.0817862451076508,0.013631041161716,-300.841583251953,-43.023365020752,0.16666667163372,2.51999998092651
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,23.2771835327148,350.766204833984,0.572668075561523,0.921889185905457,0.0,0.427331924438477,0.171760335564613,0.028470927849412,-50.9790153503418,-20.7173023223877,0.324440598487854,5.21282815933228
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,0.263908445835114,11.8067922592163,202.449340820312,0.736091554164886,18.1458721160889,0.0,0.263908445835114,0.176248341798782,0.0881241708993912,-129.865844726562,-33.8008842468262,0.25,4.81199979782104
InChI%3D1S%2FC22H32O2%2Fc1-17%289-7-10-18%282%2914-16-24-20%284%2923%2912-13-21-19%283%2911-8-15-22%2821%2C5%296%2Fh7%2C9-10%2C12-14H%2C8%2C11%2C15-16H2%2C1-6H3,0.199334934353828,7.01660537719727,685.375854492188,0.188937872648239,12.8542509078979,2.0,0.811062097549438,1.22802412509918,0.0486157350242138,532.54345703125,-30.4847927093506,0.205830737948418,37.8566246032715
InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,0.220438987016678,13.334005355835,475.164154052734,0.324590861797333,3.4053041934967,0.0,0.675409138202667,0.91448849439621,0.0446409806609154,213.833511352539,-35.1794357299805,0.266177982091904,21.8641395568848
InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,0.373475134372711,5.18563365936279,224.47346496582,0.767536878585815,2.21427822113037,3.0,0.232463121414185,0.302523851394653,0.040636207908392,-191.708053588867,-50.1163215637207,0.279274672269821,7.4136209487915
InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,0.106065802276134,14.5019855499268,364.356231689453,0.458638370037079,0.491510897874832,2.0,0.541361629962921,0.424792170524597,0.0292291045188904,33.7169380187988,-23.4187355041504,0.347589910030365,11.3216562271118
InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,0.0406162887811661,1.4929530620575,539.852294921875,0.388687431812286,1.86498737335205,2.0,0.611312568187714,0.656056702136993,0.0363492667675018,125.272804260254,-13.5729694366455,0.281612873077393,16.1713123321533
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,,,,,,2.0,,,,,,,15.6508626937866
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%2C1-6H3,0.123020932078362,2.82535791397095,567.901062011719,0.20792718231678,0.0,8.0,0.792072832584381,2.32189631462097,0.0329826138913631,378.272338867188,-25.3558216094971,0.131751582026482,45.7198295593262
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,0.00368023570626974,0.589381098747253,430.564300537109,0.367190808057785,0.411999017000198,1.0,0.632809162139893,0.450204491615295,0.0234984718263149,114.788230895996,-14.100266456604,0.370579421520233,21.1248989105225
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%2C1H3,0.105314575135708,8.05221843719482,514.912170410156,0.24105978012085,0.380713582038879,3.0,0.75894021987915,0.740871667861938,0.0319624543190002,298.052185058594,-23.9676990509033,0.300791144371033,18.1076908111572
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,,,,,,6.0,,,,,,,29.4133129119873
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,9.71460723876953,358.068542480469,0.414990037679672,1.7399491071701,0.0,0.58500999212265,0.280078887939453,0.0345318131148815,60.8787956237793,-10.5186834335327,0.20497927069664,8.74565601348877
InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.0306148659437895,2.32887148857117,507.322418212891,0.497109800577164,0.637042939662933,2.0,0.502890169620514,0.375105500221252,0.021342147141695,3.02512454986572,-14.5750226974487,0.35941955447197,17.3784847259521
InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,0.246833264827728,12.5917892456055,253.710479736328,0.38445708155632,0.705592572689056,3.0,0.615542888641357,0.537819027900696,0.0458922423422337,77.8431777954102,-24.8294353485107,0.382809549570084,9.27044868469238
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%29,0.171154320240021,2.4311044216156,472.089813232422,0.237190544605255,1.22014999389648,4.0,0.762809455394745,1.1712132692337,0.0462190061807632,299.37939453125,-27.5265522003174,0.227035135030746,25.3321056365967
InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,0.151537165045738,13.9229307174683,292.545104980469,0.223429277539253,8.12959289550781,2.0,0.776570737361908,0.54866498708725,0.0434174202382565,190.720001220703,-16.611307144165,0.560007393360138,12.55006980896
InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.190856382250786,5.90587759017944,316.812774658203,0.184665754437447,0.671187281608582,5.0,0.815334260463715,1.14849460124969,0.0452269017696381,246.932464599609,-21.1533298492432,0.268623769283295,31.4708976745605
InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,0.124682538211346,3.81054401397705,357.782409667969,0.210162177681923,1.36675357818604,4.0,0.789837837219238,0.880432844161987,0.0358944348990917,236.940032958984,-16.3797550201416,0.339600324630737,13.9912424087524
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%29,0.266440689563751,2.78358006477356,306.513519287109,0.316420823335648,3.81402516365051,3.0,0.683579206466675,0.926978051662445,0.0579005293548107,153.415008544922,-24.2159156799316,0.255200922489166,15.694483757019
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%2C1-3H3,0.211179912090302,0.808721780776978,621.454406738281,0.356247186660767,1.81648206710815,6.0,0.643752813339233,1.70815789699554,0.0337868705391884,226.504913330078,-49.2319412231445,0.14790241420269,45.1034507751465
InChI%3D1S%2FC20H22O3%2Fc1-20%282%2C19%2821%2922%2923-16-12-10-15%2811-13-16%2918-9-5-7-14-6-3-4-8-17%2814%2918%2Fh3-4%2C6%2C8%2C10-13%2C18H%2C5%2C7%2C9H2%2C1-2H3%2C%28H%2C21%2C22%29,0.145078539848328,0.968944907188416,515.941772460938,0.286449044942856,0.101378425955772,2.0,0.713550925254822,1.16021525859833,0.0370935276150703,257.754333496094,-23.6275787353516,0.2025196403265,26.9245548248291
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,0.0997940301895142,6.12821960449219,445.544952392578,0.375973373651505,3.51953148841858,2.0,0.624026656150818,0.657613277435303,0.0495934709906578,122.770660400391,-22.5633640289307,0.286995559930801,14.078483581543
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,0.164463758468628,5.72098588943481,441.620788574219,0.522830963134766,2.03557348251343,1.0,0.477169007062912,0.616162121295929,0.0378255620598793,-24.1345252990723,-38.7202644348145,0.297167658805847,14.7640695571899
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0868474617600441,17.8062038421631,291.095306396484,0.330027043819427,5.75311088562012,1.0,0.669972956180573,0.275015950202942,0.0394014231860638,108.368156433105,-10.9693813323975,0.643164932727814,6.78603506088257
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0,9.86636924743652,317.913970947266,0.4717136323452,0.796945035457611,0.0,0.528286337852478,0.274938404560089,0.0262950044125319,17.985258102417,-14.0791721343994,0.243461221456528,8.90844917297363
InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.00313343852758408,23.9483604431152,240.12043762207,0.885923504829407,0.529414594173431,0.0,0.114076510071754,0.0339430533349514,0.0105100683867931,-185.918792724609,-21.165168762207,0.333333343267441,4.96320676803589
InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,0.161162629723549,9.39568996429443,263.934661865234,0.383679449558258,10.6589765548706,3.0,0.616320550441742,0.418685436248779,0.0486559085547924,73.1990051269531,-25.1159572601318,0.397013247013092,14.9512424468994
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%29,0.588091254234314,8.86641216278076,172.445190429688,0.511112213134766,3.57292485237122,2.0,0.488887816667557,0.723014771938324,0.070020355284214,-9.30421161651611,-50.0788040161133,0.241906017065048,9.70365619659424
InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.26530396938324,4.00186014175415,251.626129150391,0.435133934020996,0.455763429403305,3.0,0.564866065979004,0.52513462305069,0.0389278940856457,44.4319801330566,-21.8886051177979,0.241771131753922,15.6548633575439
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,0.0192483607679605,2.69000887870789,450.202301025391,0.507162988185883,1.54392027854919,1.0,0.492837011814117,0.418902546167374,0.0324571207165718,-6.57617139816284,-16.4842929840088,0.30444672703743,12.55006980896
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%29,0.187935069203377,6.40001678466797,325.636871337891,0.265141367912292,3.55279922485352,5.0,0.734858632087708,1.0790650844574,0.045834481716156,188.35595703125,-22.486234664917,0.236307725310326,21.9761047363281
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,40.1812171936035,314.330444335938,0.512004733085632,4.50170278549194,0.0,0.487995237112045,0.138414934277534,0.0230293441563845,-7.54692363739014,-22.8243198394775,0.5,6.95282793045044
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,21.7295932769775,283.464630126953,0.660478055477142,0.0,0.0,0.339521944522858,0.172716230154037,0.0182440280914307,-90.9797058105469,-31.753288269043,0.336679548025131,6.72603511810303
InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,0.109244413673878,14.6106510162354,392.668090820312,0.364071995019913,1.36587476730347,1.0,0.63592803478241,0.608591794967651,0.0416753813624382,119.841163635254,-23.654878616333,0.386612564325333,14.7640695571899
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%29,0.216127142310143,17.8930568695068,345.802276611328,0.358984440565109,5.31699800491333,2.0,0.641015529632568,0.640904545783997,0.0486375279724598,124.416862487793,-32.5920257568359,0.344647526741028,15.8520698547363
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0867269858717918,5.01493120193481,340.713409423828,0.210896834731102,3.18329691886902,1.0,0.789103150367737,0.679624915122986,0.0472224876284599,215.710586547852,-12.2890329360962,0.402958989143372,13.2812767028809
InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.0702561810612679,7.65282678604126,345.329467773438,0.458485543727875,0.429298520088196,3.0,0.541514456272125,0.509106278419495,0.0344476774334908,30.8389530181885,-23.7623844146729,0.293269574642181,12.0528631210327
InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.243301838636398,9.8198766708374,276.975372314453,0.357863008975983,0.711578965187073,3.0,0.642136991024017,0.596096694469452,0.0438454188406467,104.053237915039,-25.295503616333,0.360305935144424,11.4568634033203
InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.0741756781935692,10.6666078567505,491.481719970703,0.420535922050476,0.432815730571747,3.0,0.579464077949524,0.56194531917572,0.0262527912855148,84.3683547973633,-19.835901260376,0.287227511405945,18.9028987884521
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%29,0.219719916582108,8.60791492462158,524.569091796875,0.383344411849976,1.31276762485504,6.0,0.616655588150024,1.44146680831909,0.0402016267180443,156.851150512695,-53.2436866760254,0.168481737375259,31.8037605285645
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,0.141260966658592,10.9842462539673,485.605651855469,0.41498464345932,5.4253077507019,3.0,0.58501535654068,0.722329914569855,0.0479690991342068,96.150131225586,-26.0253448486328,0.232068702578545,14.7364835739136
InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,0.143377125263214,14.6443719863892,286.399627685547,0.306303411722183,5.68786811828613,1.0,0.693696618080139,0.513607025146484,0.0440996289253235,129.519378662109,-15.1146783828735,0.524178326129913,10.9320697784424
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%2C1H3,0.238473877310753,2.0810399055481,488.523193359375,0.278378754854202,0.515366852283478,3.0,0.721621215343475,1.38021159172058,0.0411464795470238,284.342468261719,-45.3651847839355,0.182227268815041,24.8848972320557
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.00162394519429654,24.4497299194336,232.009658813477,0.894708871841431,0.268052846193314,0.0,0.105291128158569,0.0357431247830391,0.010586915537715,-183.450454711914,-23.3293495178223,0.36738058924675,3.22320699691772
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,,,,,,5.0,,,,,,,13.8976564407349
InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,0.246665686368942,4.52397871017456,229.842819213867,0.237276673316956,1.02874183654785,3.0,0.762723326683044,0.664946317672729,0.038615595549345,160.31413269043,-20.0393447875977,0.354584604501724,22.1088638305664
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.00164756597951055,22.854040145874,228.677963256836,0.896074771881104,0.268908262252808,0.0,0.103925243020058,0.0374539159238338,0.0110182128846645,-181.446090698242,-24.6569652557373,0.333333343267441,2.35320711135864
InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,0.231541410088539,13.722785949707,364.897521972656,0.725611090660095,7.34485101699829,2.0,0.274388879537582,0.279619455337524,0.0400293804705143,-214.259918212891,-57.8875617980957,0.25131094455719,3.0
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%29,0.302819132804871,1.81677842140198,462.108764648438,0.267872542142868,0.67336505651474,9.0,0.73212742805481,1.97754192352295,0.0532779656350613,307.719665527344,-51.544864654541,0.133460089564323,27.405725479126
InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,0.0,1.71066391468048,323.238494873047,0.290215462446213,1.97927975654602,1.0,0.709784507751465,0.319347232580185,0.027466643601656,135.620880126953,-13.6004304885864,0.358532518148422,12.6436557769775
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,8.81879997253418,377.83935546875,0.807959854602814,0.0,0.0,0.192040130496025,0.190574288368225,0.0111308004707098,-232.718704223633,-50.4914703369141,0.16666667163372,9.07924175262451
InChI%3D1S%2FC34H28N6O16S4%2Fc1-55-25-9-15%283-5-23%2825%2937-39-31-27%2859%2849%2C50%2951%2911-17-7-19%2857%2843%2C44%2945%2913-21%2835%2929%2817%2933%2831%2941%2916-4-6-24%2826%2810-16%2956-2%2938-40-32-28%2860%2852%2C53%2954%2912-18-8-20%2858%2846%2C47%2948%2914-22%2836%2930%2818%2934%2832%2942%2Fh3-14%2C37-38H%2C35-36H2%2C1-2H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29%28H%2C49%2C50%2C51%29%28H%2C52%2C53%2C54%29,0.229485541582108,0.595937550067902,1072.89929199219,0.49293452501297,0.0104127936065197,20.0,0.50706547498703,2.90900731086731,0.0485594645142555,19.6765556335449,-129.907867431641,0.0604786351323128,62.2617950439453
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.223438948392868,5.76836395263672,577.232421875,0.478508323431015,0.408151656389236,6.0,0.521491646766663,1.1253137588501,0.049713633954525,31.9503154754639,-61.5651588439941,0.174460753798485,19.0696907043457
InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,0.0,0.439607977867126,300.897033691406,0.200943648815155,1.55934751033783,1.0,0.799056351184845,0.315025091171265,0.0243726875633001,179.970336914062,-6.74524545669556,0.414612054824829,12.55006980896
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.040222454816103,16.1352195739746,261.145935058594,0.959777534008026,2.35864877700806,0.0,0.040222454816103,0.017034687101841,0.00851734355092049,-250.201812744141,-27.649600982666,0.25,1.67999994754791
InChI%3D1S%2FC37H30N4O10S3%2Fc1-22-4-13-30%2814-5-22%2954%2849%2C50%2951-29-11-9-28%2810-12-29%2938-39-32-15-6-25%2818-23%2832%292%2926-7-16-33%2824%283%2919-26%2940-41-37-34%2842%2917-8-27-20-31%2852%2843%2C44%2945%2921-35%2836%2827%2937%2953%2846%2C47%2948%2Fh4-21%2C40H%2C1-3H3%2C%28H%2C43%2C44%2C45%29%28H%2C46%2C47%2C48%29,0.146257162094116,2.93812441825867,1133.76428222656,0.485695600509644,1.18093907833099,13.0,0.514304399490356,2.00121974945068,0.0433763265609741,37.992259979248,-86.2508087158203,0.0736392587423325,57.0782089233398
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,0.176271736621857,2.51828765869141,324.013702392578,0.194580465555191,1.15070247650146,4.0,0.805419504642487,1.0269250869751,0.0328328274190426,240.273681640625,-18.9670143127441,0.273766398429871,22.0108985900879
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,0.0576412305235863,9.19367218017578,308.165588378906,0.240650430321693,3.1326642036438,1.0,0.759349584579468,0.470515727996826,0.0383920110762119,169.622467041016,-8.5348892211914,0.487739443778992,11.3652772903442
InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.336388200521469,2.93763422966003,233.563827514648,0.328105688095093,0.530605375766754,4.0,0.671894311904907,0.983765363693237,0.0589998215436935,120.99934387207,-32.1919860839844,0.269324749708176,14.7364835739136
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,0.0813492238521576,14.8730220794678,309.703399658203,0.499720633029938,6.99708938598633,1.0,0.500279366970062,0.311331003904343,0.0509390272200108,0.18837283551693,-29.3422546386719,0.542313277721405,7.12882804870605
InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,0.212753012776375,9.44577980041504,388.331420898438,0.326169013977051,1.18212246894836,4.0,0.673830986022949,0.838747203350067,0.0467994138598442,171.493927001953,-25.9981880187988,0.31678780913353,14.9632768630981
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%2922,0.00269963592290878,0.443214595317841,683.843688964844,0.888367235660553,0.379932433366776,0.0,0.111632786691189,0.141067579388618,0.0114755108952522,-532.602722167969,-58.9604682922363,0.239429712295532,14.8159999847412
InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.310040295124054,9.56050968170166,261.287536621094,0.33377793431282,0.622359037399292,3.0,0.666222035884857,0.744386076927185,0.0516450852155685,125.896484375,-30.5097198486328,0.353002548217773,13.5080699920654
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,0.180425122380257,4.49110078811646,355.269653320312,0.50330126285553,1.442587018013,4.0,0.496698766946793,0.625287652015686,0.0418074950575829,-2.86204814910889,-33.6666679382324,0.227560520172119,22.6784496307373
InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,0.163426086306572,12.50266456604,248.57926940918,0.234960407018661,8.15478038787842,2.0,0.765039622783661,0.526380598545074,0.0482502207159996,157.507537841797,-15.0012922286987,0.573127329349518,10.3636560440063
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,35.8941497802734,314.33740234375,0.522175908088684,5.10833883285522,0.0,0.477824091911316,0.169378027319908,0.0289225392043591,-13.9414396286011,-24.0019836425781,0.476484477519989,5.21282815933228
InChI%3D1S%2FC11H9BrO4%2Fc1-16-8-4-2-7%283-5-8%2911%2815%299%2812%296-10%2813%2914%2Fh2-6H%2C1H3%2C%28H%2C13%2C14%29,0.340005934238434,4.45739793777466,303.046508789062,0.493332296609879,2.00019669532776,3.0,0.506667673587799,0.749426424503326,0.0434497259557247,6.12315225601196,-44.3344650268555,0.235716879367828,14.9608631134033
InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,0.0,0.644294202327728,413.763732910156,0.465346902608871,1.86601424217224,1.0,0.534653067588806,0.341854304075241,0.0272153597325087,28.676383972168,-19.6386909484863,0.243063971400261,12.55006980896
InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,0.134158566594124,10.4293909072876,289.864349365234,0.247297883033752,7.46517467498779,2.0,0.752702116966248,0.543792426586151,0.0412033721804619,169.198028564453,-13.7704591751099,0.541738331317902,12.55006980896
InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,0.336318820714951,12.711145401001,221.305267333984,0.458409577608109,2.78345060348511,4.0,0.541590452194214,0.532226324081421,0.0423211492598057,27.7367534637451,-34.1202392578125,0.353954076766968,9.36203479766846
InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,0.0718594044446945,7.1033091545105,535.697875976562,0.517037034034729,1.67085790634155,3.0,0.482962965965271,0.486125916242599,0.0287547707557678,-19.6666488647461,-21.7786273956299,0.259276390075684,16.0432777404785
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,45.0043601989746,271.755065917969,0.606318950653076,15.5435647964478,0.0,0.393681019544601,0.117258012294769,0.0378138162195683,-57.7854423522949,-24.5384349822998,0.5,3.0264139175415
InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.0,3.36888527870178,471.264282226562,0.553148090839386,0.0,1.0,0.446851909160614,0.616017580032349,0.0154005419462919,-50.0935935974121,-42.8914985656738,0.124020770192146,21.9544849395752
InChI%3D1S%2FC16H12N2O4%2Fc1-21-15-7-11%283-5-13%2815%2917-9-19%2912-4-6-14%2818-10-20%2916%288-12%2922-2%2Fh3-8H%2C1-2H3,0.372254610061646,4.34343194961548,409.147705078125,0.401060402393341,4.73424816131592,4.0,0.598939597606659,1.11562287807465,0.0535462535917759,128.972381591797,-54.0396575927734,0.185992956161499,21.5064830780029
InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,0.406231999397278,2.85936164855957,290.695434570312,0.318616360425949,0.493894279003143,9.0,0.681383669376373,1.94838154315948,0.0782342180609703,177.602691650391,-53.7916526794434,0.137538269162178,22.707311630249
InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,0.00651942985132337,0.98240441083908,350.078552246094,0.199257969856262,1.08479964733124,2.0,0.800742030143738,0.557795226573944,0.0281394645571709,211.948455810547,-7.85764122009277,0.427636295557022,19.9961051940918
InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.0,16.3971366882324,288.591796875,0.363381654024124,0.0,0.0,0.636618375778198,0.250800311565399,0.0176333822309971,78.8538665771484,-12.681453704834,0.335332036018372,11.0948629379272
InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,0.109260879456997,4.5896782875061,599.136901855469,0.317266434431076,0.47803395986557,4.0,0.682733535766602,1.06946694850922,0.035249724984169,245.823760986328,-24.8351173400879,0.177294686436653,26.4201393127441
InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,0.338051229715347,6.81772565841675,431.81787109375,0.41357347369194,0.633057057857513,2.0,0.586426556110382,1.08324098587036,0.0573239475488663,112.759544372559,-51.0503807067871,0.195106759667397,18.178897857666
InChI%3D1S%2FC9H10N4O3S%2Fc1-12%282%2911-9-10-6%285-17-9%297-3-4-8%2816-7%2913%2814%2915%2Fh3-5H%2C1-2H3%2C%28H%2C10%2C11%29,,,,,,3.0,,,,,,,19.0240707397461
InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,0.310410499572754,14.2530517578125,203.681716918945,0.377169251441956,3.16130661964417,2.0,0.622830748558044,0.383169710636139,0.0286149755120277,72.5602111816406,-24.7224216461182,0.507070124149323,9.43324184417725
InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.11674777418375,15.9305868148804,308.102233886719,0.328510493040085,0.607078850269318,2.0,0.671489536762238,0.511484920978546,0.0314030684530735,119.640350341797,-19.7357368469238,0.391176760196686,13.5080699920654
InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,,,,,,2.0,,,,,,,13.8336563110352
InChI%3D1S%2FC10H14N2O2%2Fc1-8%2812%282%2911-14%2910%2813%299-6-4-3-5-7-9%2Fh3-8%2C10%2C13H%2C1-2H3,0.0736569538712502,5.07034730911255,429.108947753906,0.367029786109924,4.16718435287476,2.0,0.632970213890076,0.656219005584717,0.0373686626553535,123.191314697266,-18.2613773345947,0.372466444969177,16.9228973388672
InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.0,8.77780532836914,356.922698974609,0.609131038188934,0.662995636463165,0.0,0.390868991613388,0.25853306055069,0.019685348495841,-77.9026794433594,-23.8071727752686,0.191561058163643,9.0712423324585
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,0.0611484460532665,12.1526556015015,354.074310302734,0.435978353023529,6.80685043334961,1.0,0.564021646976471,0.323706477880478,0.0443611964583397,48.2896842956543,-14.5042276382446,0.526972889900208,6.9924488067627
InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,0.0818626061081886,4.33753156661987,358.718414306641,0.410102039575577,0.890227735042572,1.0,0.589897990226746,0.57126784324646,0.0423619635403156,70.2466888427734,-22.8003368377686,0.358369529247284,11.2576560974121
InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,0.175490602850914,9.00549793243408,467.506134033203,0.273107051849365,1.26866257190704,2.0,0.726892948150635,1.12437450885773,0.0493148937821388,257.301727294922,-37.9629783630371,0.239195823669434,22.9688987731934
InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,0.16251628100872,5.97749423980713,384.117828369141,0.421171069145203,3.38421607017517,4.0,0.578828930854797,0.797560274600983,0.0449089035391808,72.310905456543,-27.3293304443359,0.243494555354118,16.0148620605469
InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,0.117177218198776,0.182746276259422,429.921752929688,0.509676337242126,3.52529644966125,4.0,0.490323662757874,0.774652659893036,0.037578247487545,-9.42447566986084,-45.9306907653809,0.178247466683388,28.5644836425781
InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,0.195571318268776,52.2871971130371,215.068954467773,0.195571318268776,7.19846725463867,1.0,0.804428696632385,0.302439272403717,0.0498680770397186,162.781753540039,-19.6583003997803,1.0,6.28882789611816
InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,0.0477255955338478,10.8398103713989,376.107421875,0.442519903182983,19.0222091674805,1.0,0.557480096817017,0.261931151151657,0.0440383739769459,45.4043273925781,-14.0673446655273,0.575069785118103,7.92603492736816
InChI%3D1S%2FC18H14N4O7S%2Fc23-21%2824%2914-7-9-15%2817%2811-14%2922%2825%2926%2920-13-6-8-16%2818%2810-13%2930%2827%2C28%2929%2919-12-4-2-1-3-5-12%2Fh1-11%2C19-20H%2C%28H%2C27%2C28%2C29%29,0.0601291060447693,3.98063206672668,657.295593261719,0.559203863143921,0.167612835764885,5.0,0.440796136856079,0.940398454666138,0.0304906964302063,-82.8080368041992,-52.0504150390625,0.131987690925598,25.6128978729248