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

SMILES,RPCS,RHSA,THSA,nHBAcc,FNSA-1,FPSA-1,FNSA-2,FPSA-2,PNSA-3,DPSA-1,RNCG,WNSA-3,bpol,RNCS,RPSA,RPCG
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,2.4998664855957,0.85373055934906,880.172668457031,4.0,0.467279702425003,0.532720327377319,-1.18890190124512,1.35540270805359,-66.1164703369141,67.4674758911133,0.140498638153076,-68.1642608642578,25.6525192260742,1.98461592197418,0.14626944065094,0.0862621292471886
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%29,1.08336532115936,0.881903946399689,536.588806152344,5.0,0.476017147302628,0.523982882499695,-0.896725177764893,0.987083435058594,-31.3297424316406,29.1844387054443,0.156257629394531,-19.0623817443848,24.7861042022705,1.89126706123352,0.118096061050892,0.12481415271759
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,3.25998592376709,1.0,529.982238769531,0.0,0.684986531734467,0.315013498067856,-0.593551576137543,0.272964149713516,-40.994213104248,-196.079132080078,0.147448465228081,-21.7262058258057,7.56603479385376,9.45716094970703,0.0,0.141034826636314
InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,11.213005065918,0.614061057567596,175.477157592773,2.0,0.243266001343727,0.756734013557434,-0.185615807771683,0.577400028705597,-26.521577835083,146.731185913086,0.515052974224091,-7.57893848419189,8.47524166107178,17.9097785949707,0.385938942432404,0.275024473667145
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%29,0.818271040916443,0.766674995422363,408.942352294922,5.0,0.615073978900909,0.384926021099091,-1.04441845417023,0.653618633747101,-46.5606384277344,-122.760307312012,0.204258933663368,-24.8353176116943,16.7164840698242,5.97993993759155,0.233325019478798,0.218649342656136
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%29,1.84159564971924,0.621568858623505,232.877365112305,5.0,0.426925182342529,0.573074817657471,-0.630644738674164,0.84653389453888,-37.9853591918945,54.7565116882324,0.234970092773438,-14.231616973877,16.7164840698242,3.96147537231445,0.378431111574173,0.251325368881226
InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,3.85170459747314,0.956082880496979,302.63916015625,2.0,0.205295383930206,0.794704616069794,-0.124025568366051,0.480106711387634,-11.1501483917236,186.572006225586,0.519317388534546,-3.52947592735291,12.1168632507324,7.21931505203247,0.0439170934259892,0.202220171689987
InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,2.46113848686218,0.882175326347351,320.409454345703,2.0,0.441343814134598,0.558656215667725,-0.364949345588684,0.461955517530441,-23.7503147125244,42.6083068847656,0.364190459251404,-8.62620544433594,6.75244903564453,7.75511074066162,0.117824696004391,0.150138646364212
InChI%3D1S%2FC9H12N2O%2Fc1-11%2810-12%298-7-9-5-3-2-4-6-9%2Fh2-6H%2C7-8H2%2C1H3,1.6148099899292,1.0,398.778289794922,1.0,0.297908425331116,0.702091574668884,-0.19603431224823,0.462001144886017,-10.4904308319092,161.179458618164,0.251741081476212,-4.18335580825806,14.7364835739136,1.11215806007385,0.0,0.094676397740841
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%2C3-4H2,3.15318202972412,0.792925357818604,460.811553955078,3.0,0.592510223388672,0.407489806413651,-0.84906256198883,0.583929777145386,-48.528736114502,-107.525299072266,0.194431900978088,-28.202657699585,17.6948623657227,5.8306713104248,0.207074642181396,0.188113421201706
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%2C15-18H2,1.17804801464081,0.785888910293579,416.599578857422,6.0,0.322262227535248,0.677737772464752,-0.628493309020996,1.32176101207733,-36.1543922424316,188.437515258789,0.154761627316475,-19.1654376983643,12.3944835662842,2.97188520431519,0.214111104607582,0.101241655647755
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,7.57813119888306,0.74741542339325,293.042114257812,3.0,0.380470097064972,0.619529902935028,-0.460082590579987,0.749165117740631,-27.4808731079102,93.7291259765625,0.324988603591919,-10.7745342254639,19.4472770690918,8.91285991668701,0.252584606409073,0.173536017537117
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%2C1H3,2.71159505844116,0.81425279378891,387.2265625,1.0,0.379408180713654,0.620591819286346,-0.432177633047104,0.706905961036682,-25.3091564178467,114.697448730469,0.264260560274124,-12.0360383987427,15.8296909332275,8.14295959472656,0.185747221112251,0.209171205759048
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%2C1-4H3,0.240817368030548,0.913014471530914,738.208251953125,4.0,0.22378146648407,0.77621853351593,-0.463988482952118,1.6094114780426,-21.9925098419189,446.667205810547,0.150228843092918,-17.7818126678467,47.289867401123,0.0941236317157745,0.0869855433702469,0.141805157065392
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%29,2.17981791496277,0.797045350074768,377.649017333984,4.0,0.370970487594604,0.629029512405396,-0.53510582447052,0.907342672348022,-33.8060035705566,122.27124786377,0.209673345088959,-16.0176620483398,16.2648983001709,11.4800491333008,0.202954649925232,0.0993306338787079
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%29,0.0144065422937274,0.875843584537506,605.012634277344,4.0,0.209108829498291,0.790891170501709,-0.394810080528259,1.49325013160706,-26.766429901123,401.881896972656,0.184827923774719,-18.4896354675293,33.8073463439941,3.68984651565552,0.124156408011913,0.0763495489954948
InChI%3D1S%2FCH2ClF%2Fc2-1-3%2Fh1H2,17.1736640930176,0.776467084884644,171.505767822266,0.0,0.600084662437439,0.399915307760239,-0.217446371912956,0.144913107156754,-22.5078773498535,-44.2133369445801,0.623035907745361,-4.9715313911438,3.80941390991211,30.7616882324219,0.223532885313034,0.522070586681366
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%2C2H3,3.25594592094421,0.867815792560577,646.666564941406,1.0,0.428729951381683,0.571270048618317,-0.629957854747772,0.839400351047516,-41.641471862793,106.215995788574,0.256248772144318,-31.0297966003418,26.236967086792,5.50244617462158,0.1321841776371,0.14821857213974
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,0.0,1.0,305.882202148438,0.0,1.0,0.0,-0.662360489368439,0.0,-33.7673797607422,-305.882202148438,0.16666667163372,-10.3288412094116,2.51999998092651,8.5507173538208,0.0,0.5
InChI%3D1S%2FC5H10N2O3%2Fc1-7%286-10%294-2-3-5%288%299%2Fh2-4H2%2C1H3%2C%28H%2C8%2C9%29,0.95306122303009,0.72240161895752,244.59489440918,3.0,0.340463727712631,0.659536242485046,-0.314126223325729,0.608515977859497,-25.4155235290527,108.033409118652,0.359317004680634,-8.60533428192139,13.5080699920654,8.62636852264404,0.27759838104248,0.280604749917984
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,4.79258155822754,0.792805850505829,348.504669189453,2.0,0.360273271799088,0.639726758003235,-0.360210865736008,0.639615893363953,-32.1202201843262,122.843231201172,0.344647526741028,-14.1195297241211,15.8520698547363,17.7949047088623,0.20719413459301,0.219496220350266
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%2C1-5H3,0.0,0.889497995376587,780.805969238281,7.0,0.354890823364258,0.645109176635742,-0.929256916046143,1.689173579216,-37.1911659240723,254.755187988281,0.14866216480732,-32.646598815918,41.6174163818359,3.74261713027954,0.110502026975155,0.113335512578487
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%2C1-2H3,0.0,0.851916491985321,459.032073974609,3.0,0.349094212055206,0.650905787944794,-0.412800639867783,0.769690036773682,-27.4821262359619,162.622985839844,0.23662705719471,-14.8079977035522,20.2941055297852,9.11095237731934,0.148083508014679,0.178123235702515
InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,9.04905700683594,0.854179441928864,349.888702392578,0.0,0.34449765086174,0.655502319335938,-0.300473898649216,0.57173490524292,-14.9111576080322,127.39363861084,0.412481009960175,-6.10790348052979,10.9320697784424,9.6912670135498,0.145820572972298,0.249726191163063
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,3.49920439720154,0.915562927722931,297.9599609375,1.0,0.396349281072617,0.603650748729706,-0.213375255465508,0.324976325035095,-20.4291000366211,67.463996887207,0.489779651165009,-6.64842748641968,8.29924201965332,13.4587135314941,0.0844370573759079,0.155686259269714
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InChI%3D1S%2FC8H18N2O2%2Fc1-2-3-6-10%289-12%297-4-5-8-11%2Fh11H%2C2-8H2%2C1H3,6.1199049949646,0.899033188819885,469.248840332031,2.0,0.254144132137299,0.745855867862701,-0.231778740882874,0.680218398571014,-20.0481643676758,256.648101806641,0.43388843536377,-10.4641056060791,21.295726776123,11.3186912536621,0.100966826081276,0.229960754513741
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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%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%2C16-17H2,3.28197312355042,0.92272162437439,476.159790039062,2.0,0.469755828380585,0.530244171619415,-0.566512107849121,0.639459311962128,-31.7275867462158,31.2143077850342,0.249430686235428,-16.372652053833,12.6384840011597,5.23794031143188,0.077278345823288,0.102954588830471
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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%29,1.82117080688477,0.761903762817383,383.190185546875,4.0,0.454080492258072,0.54591953754425,-0.685994029045105,0.824738264083862,-38.2025489807129,46.189323425293,0.221331477165222,-19.2135047912598,17.4040699005127,9.23428916931152,0.238096222281456,0.155670285224915
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%2C1H3,0.348211467266083,0.994011104106903,850.824768066406,1.0,0.309616684913635,0.690383315086365,-0.443907737731934,0.989825546741486,-23.8628845214844,325.917572021484,0.239826425909996,-20.4254589080811,28.3665542602539,1.22939717769623,0.0059888893738389,0.0527256280183792
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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,0.693982303142548,1.0,501.810150146484,0.0,0.757606744766235,0.242393255233765,-0.704870820045471,0.225520610809326,-44.4929733276367,-258.539367675781,0.137276440858841,-22.3270263671875,6.8928279876709,8.94274520874023,0.0,0.131352126598358
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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,,,,2.0,,,,,,,,,15.6508626937866,,,
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InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,1.7399491071701,1.0,358.068542480469,0.0,0.414990037679672,0.58500999212265,-0.198680281639099,0.280078887939453,-10.5186834335327,60.8787956237793,0.20497927069664,-3.7664098739624,8.74565601348877,9.71460723876953,0.0,0.130218967795372
InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,0.637042939662933,0.969385147094727,507.322418212891,2.0,0.497109800577164,0.502890169620514,-0.37079393863678,0.375105500221252,-14.5750226974487,3.02512454986572,0.35941955447197,-7.62775850296021,17.3784847259521,2.32887148857117,0.0306148659437895,0.177689522504807
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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%29,1.22014999389648,0.828845679759979,472.089813232422,4.0,0.237190544605255,0.762809455394745,-0.364181011915207,1.1712132692337,-27.5265522003174,299.37939453125,0.227035135030746,-15.6784362792969,25.3321056365967,2.4311044216156,0.171154320240021,0.0847240909934044
InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,8.12959289550781,0.8484628200531,292.545104980469,2.0,0.223429277539253,0.776570737361908,-0.157857894897461,0.54866498708725,-16.611307144165,190.720001220703,0.560007393360138,-5.72748327255249,12.55006980896,13.9229307174683,0.151537165045738,0.296840280294418
InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,0.671187281608582,0.809143602848053,316.812774658203,5.0,0.184665754437447,0.815334260463715,-0.260123521089554,1.14849460124969,-21.1533298492432,246.932464599609,0.268623769283295,-8.28239154815674,31.4708976745605,5.90587759017944,0.190856382250786,0.276905447244644
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%29,1.36675357818604,0.875317454338074,357.782409667969,4.0,0.210162177681923,0.789837837219238,-0.234267950057983,0.880432844161987,-16.3797550201416,236.940032958984,0.339600324630737,-6.69515705108643,13.9912424087524,3.81054401397705,0.124682538211346,0.258689552545547
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%29,3.81402516365051,0.733559310436249,306.513519287109,3.0,0.316420823335648,0.683579206466675,-0.429087311029434,0.926978051662445,-24.2159156799316,153.415008544922,0.255200922489166,-10.1184797286987,15.694483757019,2.78358006477356,0.266440689563751,0.162802949547768
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%2C1-3H3,1.81648206710815,0.788820087909698,621.454406738281,6.0,0.356247186660767,0.643752813339233,-0.945279717445374,1.70815789699554,-49.2319412231445,226.504913330078,0.14790241420269,-38.7862930297852,45.1034507751465,0.808721780776978,0.211179912090302,0.0793351083993912
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%29,0.101378425955772,0.854921460151672,515.941772460938,2.0,0.286449044942856,0.713550925254822,-0.465758711099625,1.16021525859833,-23.6275787353516,257.754333496094,0.2025196403265,-14.2591524124146,26.9245548248291,0.968944907188416,0.145078539848328,0.179089859127998
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,3.51953148841858,0.900205969810486,445.544952392578,2.0,0.375973373651505,0.624026656150818,-0.39620915055275,0.657613277435303,-22.5633640289307,122.770660400391,0.286995559930801,-11.1674365997314,14.078483581543,6.12821960449219,0.0997940301895142,0.117761731147766
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,2.03557348251343,0.835536241531372,441.620788574219,1.0,0.522830963134766,0.477169007062912,-0.675124764442444,0.616162121295929,-38.7202644348145,-24.1345252990723,0.297167658805847,-20.4655075073242,14.7640695571899,5.72098588943481,0.164463758468628,0.163438007235527
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,5.75311088562012,0.913152515888214,291.095306396484,1.0,0.330027043819427,0.669972956180573,-0.135472178459167,0.275015950202942,-10.9693813323975,108.368156433105,0.643164932727814,-3.49682569503784,6.78603506088257,17.8062038421631,0.0868474617600441,0.203332528471947
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.796945035457611,1.0,317.913970947266,0.0,0.4717136323452,0.528286337852478,-0.245496019721031,0.274938404560089,-14.0791721343994,17.985258102417,0.243461221456528,-4.47596549987793,8.90844917297363,9.86636924743652,0.0,0.24844266474247
InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,0.529414594173431,0.996866583824158,240.12043762207,0.0,0.885923504829407,0.114076510071754,-0.263603329658508,0.0339430533349514,-21.165168762207,-185.918792724609,0.333333343267441,-5.09816455841064,4.96320676803589,23.9483604431152,0.00313343852758408,0.701427280902863
InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,10.6589765548706,0.838837385177612,263.934661865234,3.0,0.383679449558258,0.616320550441742,-0.26064521074295,0.418685436248779,-25.1159572601318,73.1990051269531,0.397013247013092,-7.90257120132446,14.9512424468994,9.39568996429443,0.161162629723549,0.394151657819748
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%29,3.57292485237122,0.411908745765686,172.445190429688,2.0,0.511112213134766,0.488887816667557,-0.755882322788239,0.723014771938324,-50.0788040161133,-9.30421161651611,0.241906017065048,-20.9654426574707,9.70365619659424,8.86641216278076,0.588091254234314,0.191587507724762
InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,0.455763429403305,0.73469603061676,251.626129150391,3.0,0.435133934020996,0.564866065979004,-0.404527574777603,0.52513462305069,-21.8886051177979,44.4319801330566,0.241771131753922,-7.49663066864014,15.6548633575439,4.00186014175415,0.26530396938324,0.256616741418839
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,1.54392027854919,0.980751633644104,450.202301025391,1.0,0.507162988185883,0.492837011814117,-0.431079357862473,0.418902546167374,-16.4842929840088,-6.57617139816284,0.30444672703743,-7.56691741943359,12.55006980896,2.69000887870789,0.0192483607679605,0.157541796565056
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%29,3.55279922485352,0.812064945697784,325.636871337891,5.0,0.265141367912292,0.734858632087708,-0.389333128929138,1.0790650844574,-22.486234664917,188.35595703125,0.236307725310326,-9.01694774627686,21.9761047363281,6.40001678466797,0.187935069203377,0.14925642311573
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,4.50170278549194,1.0,314.330444335938,0.0,0.512004733085632,0.487995237112045,-0.145225003361702,0.138414934277534,-22.8243198394775,-7.54692363739014,0.5,-7.17437839508057,6.95282793045044,40.1812171936035,0.0,0.168603703379631
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InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,1.36587476730347,0.890755593776703,392.668090820312,1.0,0.364071995019913,0.63592803478241,-0.34842187166214,0.608591794967651,-23.654878616333,119.841163635254,0.386612564325333,-10.4276819229126,14.7640695571899,14.6106510162354,0.109244413673878,0.109954178333282
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%29,5.31699800491333,0.783872842788696,345.802276611328,2.0,0.358984440565109,0.641015529632568,-0.358922243118286,0.640904545783997,-32.5920257568359,124.416862487793,0.344647526741028,-14.3778381347656,15.8520698547363,17.8930568695068,0.216127142310143,0.219496220350266
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InChI%3D1S%2FC4H9N5O3%2Fc1-2-3-8%287-10%294%285%296-9%2811%2912%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C6%29,0.429298520088196,0.929743826389313,345.329467773438,3.0,0.458485543727875,0.541514456272125,-0.431046426296234,0.509106278419495,-23.7623844146729,30.8389530181885,0.293269574642181,-8.825927734375,12.0528631210327,7.65282678604126,0.0702561810612679,0.206829950213432
InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,0.711578965187073,0.756698131561279,276.975372314453,3.0,0.357863008975983,0.642136991024017,-0.332204759120941,0.596096694469452,-25.295503616333,104.053237915039,0.360305935144424,-9.25895118713379,11.4568634033203,9.8198766708374,0.243301838636398,0.251407712697983
InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,0.432815730571747,0.925824344158173,491.481719970703,3.0,0.420535922050476,0.579464077949524,-0.407821983098984,0.56194531917572,-19.835901260376,84.3683547973633,0.287227511405945,-10.5300569534302,18.9028987884521,10.6666078567505,0.0741756781935692,0.229376956820488
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%29,1.31276762485504,0.780280113220215,524.569091796875,6.0,0.383344411849976,0.616655588150024,-0.89608895778656,1.44146680831909,-53.2436866760254,156.851150512695,0.168481737375259,-35.7948303222656,31.8037605285645,8.60791492462158,0.219719916582108,0.0937473028898239
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InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,5.68786811828613,0.856622874736786,286.399627685547,1.0,0.306303411722183,0.693696618080139,-0.226784437894821,0.513607025146484,-15.1146783828735,129.519378662109,0.524178326129913,-5.0533766746521,10.9320697784424,14.6443719863892,0.143377125263214,0.284417122602463
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%2C1H3,0.515366852283478,0.761526107788086,488.523193359375,3.0,0.278378754854202,0.721621215343475,-0.532442152500153,1.38021159172058,-45.3651847839355,284.342468261719,0.182227268815041,-29.1020164489746,24.8848972320557,2.0810399055481,0.238473877310753,0.145022705197334
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.268052846193314,0.998376071453094,232.009658813477,0.0,0.894708871841431,0.105291128158569,-0.303726375102997,0.0357431247830391,-23.3293495178223,-183.450454711914,0.36738058924675,-5.42143869400024,3.22320699691772,24.4497299194336,0.00162394519429654,0.710292398929596
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%2Fh1-3H3,1.02874183654785,0.75333434343338,229.842819213867,3.0,0.237276673316956,0.762723326683044,-0.206859081983566,0.664946317672729,-20.0393447875977,160.31413269043,0.354584604501724,-6.11401796340942,22.1088638305664,4.52397871017456,0.246665686368942,0.359123289585114
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.268908262252808,0.998352408409119,228.677963256836,0.0,0.896074771881104,0.103925243020058,-0.322938948869705,0.0374539159238338,-24.6569652557373,-181.446090698242,0.333333343267441,-5.6478099822998,2.35320711135864,22.854040145874,0.00164756597951055,0.712559044361115
InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,7.34485101699829,0.768458604812622,364.897521972656,2.0,0.725611090660095,0.274388879537582,-0.739443182945251,0.279619455337524,-57.8875617980957,-214.259918212891,0.25131094455719,-27.4875297546387,3.0,13.722785949707,0.231541410088539,0.15365169942379
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%29,0.67336505651474,0.697180867195129,462.108764648438,9.0,0.267872542142868,0.73212742805481,-0.72354781627655,1.97754192352295,-51.544864654541,307.719665527344,0.133460089564323,-34.1652145385742,27.405725479126,1.81677842140198,0.302819132804871,0.101959869265556
InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,1.97927975654602,1.0,323.238494873047,1.0,0.290215462446213,0.709784507751465,-0.130574136972427,0.319347232580185,-13.6004304885864,135.620880126953,0.358532518148422,-4.39618301391602,12.6436557769775,1.71066391468048,0.0,0.101787149906158
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,1.0,377.83935546875,0.0,0.807959854602814,0.192040130496025,-0.801792681217194,0.190574288368225,-50.4914703369141,-232.718704223633,0.16666667163372,-19.0776653289795,9.07924175262451,8.81879997253418,0.0,0.108260042965412
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%29,0.0104127936065197,0.77051442861557,1072.89929199219,20.0,0.49293452501297,0.50706547498703,-2.8279390335083,2.90900731086731,-129.907867431641,19.6765556335449,0.0604786351323128,-180.889617919922,62.2617950439453,0.595937550067902,0.229485541582108,0.0517889857292175
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,0.408151656389236,0.776561081409454,577.232421875,6.0,0.478508323431015,0.521491646766663,-1.03256106376648,1.1253137588501,-61.5651588439941,31.9503154754639,0.174460753798485,-45.7625389099121,19.0696907043457,5.76836395263672,0.223438948392868,0.136614233255386
InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,1.55934751033783,1.0,300.897033691406,1.0,0.200943648815155,0.799056351184845,-0.0792213156819344,0.315025091171265,-6.74524545669556,179.970336914062,0.414612054824829,-2.02962422370911,12.55006980896,0.439607977867126,0.0,0.113325379788876
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,2.35864877700806,0.959777534008026,261.145935058594,0.0,0.959777534008026,0.040222454816103,-0.406477183103561,0.017034687101841,-27.649600982666,-250.201812744141,0.25,-7.52318143844604,1.67999994754791,16.1352195739746,0.040222454816103,0.5
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%29,1.18093907833099,0.853742837905884,1133.76428222656,13.0,0.485695600509644,0.514304399490356,-1.88989949226379,2.00121974945068,-86.2508087158203,37.992259979248,0.0736392587423325,-114.540451049805,57.0782089233398,2.93812441825867,0.146257162094116,0.0776234716176987
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,1.15070247650146,0.823728263378143,324.013702392578,4.0,0.194580465555191,0.805419504642487,-0.248093768954277,1.0269250869751,-18.9670143127441,240.273681640625,0.273766398429871,-7.46067905426025,22.0108985900879,2.51828765869141,0.176271736621857,0.204412758350372
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,3.1326642036438,0.942358791828156,308.165588378906,1.0,0.240650430321693,0.759349584579468,-0.149114221334457,0.470515727996826,-8.5348892211914,169.622467041016,0.487739443778992,-2.79103803634644,11.3652772903442,9.19367218017578,0.0576412305235863,0.200294524431229
InChI%3D1S%2FC5H12N2O4%2Fc8-2-1-7%286-11%293-5%2810%294-9%2Fh5%2C8-10H%2C1-4H2,0.530605375766754,0.663611769676208,233.563827514648,4.0,0.328105688095093,0.671894311904907,-0.480401486158371,0.983765363693237,-32.1919860839844,120.99934387207,0.269324749708176,-11.3302450180054,14.7364835739136,2.93763422966003,0.336388200521469,0.143624931573868
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,6.99708938598633,0.91865074634552,309.703399658203,1.0,0.499720633029938,0.500279366970062,-0.310983270406723,0.311331003904343,-29.3422546386719,0.18837283551693,0.542313277721405,-9.89211177825928,7.12882804870605,14.8730220794678,0.0813492238521576,0.240013495087624
InChI%3D1S%2FC5H11N3O3%2Fc1-2-6-5%2810%298%287-11%293-4-9%2Fh9H%2C2-4H2%2C1H3%2C%28H%2C6%2C10%29,1.18212246894836,0.787247002124786,388.331420898438,4.0,0.326169013977051,0.673830986022949,-0.405996978282928,0.838747203350067,-25.9981880187988,171.493927001953,0.31678780913353,-12.8243274688721,14.9632768630981,9.44577980041504,0.212753012776375,0.1898432970047
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%2922,0.379932433366776,0.997300386428833,683.843688964844,0.0,0.888367235660553,0.111632786691189,-1.12260770797729,0.141067579388618,-58.9604682922363,-532.602722167969,0.239429712295532,-40.4288864135742,14.8159999847412,0.443214595317841,0.00269963592290878,0.100675337016582
InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,0.622359037399292,0.689959704875946,261.287536621094,3.0,0.33377793431282,0.666222035884857,-0.372938215732574,0.744386076927185,-30.5097198486328,125.896484375,0.353002548217773,-11.5540227890015,13.5080699920654,9.56050968170166,0.310040295124054,0.257008939981461
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,1.442587018013,0.819574892520905,355.269653320312,4.0,0.50330126285553,0.496698766946793,-0.633599460124969,0.625287652015686,-33.6666679382324,-2.86204814910889,0.227560520172119,-14.5938415527344,22.6784496307373,4.49110078811646,0.180425122380257,0.363705605268478
InChI%3D1S%2FC3H8N2O2%2Fc1-5%284-7%292-3-6%2Fh6H%2C2-3H2%2C1H3,8.15478038787842,0.836573898792267,248.57926940918,2.0,0.234960407018661,0.765039622783661,-0.161662995815277,0.526380598545074,-15.0012922286987,157.507537841797,0.573127329349518,-4.45747852325439,10.3636560440063,12.50266456604,0.163426086306572,0.304902225732803
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,5.10833883285522,1.0,314.33740234375,0.0,0.522175908088684,0.477824091911316,-0.185099765658379,0.169378027319908,-24.0019836425781,-13.9414396286011,0.476484477519989,-7.54472064971924,5.21282815933228,35.8941497802734,0.0,0.231378927826881
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%29,2.00019669532776,0.659994065761566,303.046508789062,3.0,0.493332296609879,0.506667673587799,-0.729701697826385,0.749426424503326,-44.3344650268555,6.12315225601196,0.235716879367828,-20.3568572998047,14.9608631134033,4.45739793777466,0.340005934238434,0.192733287811279
InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,1.86601424217224,1.0,413.763732910156,1.0,0.465346902608871,0.534653067588806,-0.297540307044983,0.341854304075241,-19.6386909484863,28.676383972168,0.243063971400261,-8.12577819824219,12.55006980896,0.644294202327728,0.0,0.0909933969378471
InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,7.46517467498779,0.865841448307037,289.864349365234,2.0,0.247297883033752,0.752702116966248,-0.178661271929741,0.543792426586151,-13.7704591751099,169.198028564453,0.541738331317902,-4.61004161834717,12.55006980896,10.4293909072876,0.134158566594124,0.290908664464951
InChI%3D1S%2FC4H5N3O3%2Fc8-3-1-2-7%286-10%294%289%295-3%2Fh1-2H2%2C%28H%2C5%2C8%2C9%29,2.78345060348511,0.663681149482727,221.305267333984,4.0,0.458409577608109,0.541590452194214,-0.450483649969101,0.532226324081421,-34.1202392578125,27.7367534637451,0.353954076766968,-11.3774337768555,9.36203479766846,12.711145401001,0.336318820714951,0.35262069106102
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%29,1.67085790634155,0.928140580654144,535.697875976562,3.0,0.517037034034729,0.482962965965271,-0.520423173904419,0.486125916242599,-21.7786273956299,-19.6666488647461,0.259276390075684,-12.5700407028198,16.0432777404785,7.1033091545105,0.0718594044446945,0.276717275381088
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,15.5435647964478,1.0,271.755065917969,0.0,0.606318950653076,0.393681019544601,-0.18059229850769,0.117258012294769,-24.5384349822998,-57.7854423522949,0.5,-6.66844415664673,3.0264139175415,45.0043601989746,0.0,0.500762104988098
InChI%3D1S%2FC8H12F6N2O%2Fc9-7%2810%2C11%293-1-5-16%2815-17%296-2-4-8%2812%2C13%2914%2Fh1-6H2,0.0,1.0,471.264282226562,1.0,0.553148090839386,0.446851909160614,-0.762554526329041,0.616017580032349,-42.8914985656738,-50.0935935974121,0.124020770192146,-20.2132320404053,21.9544849395752,3.36888527870178,0.0,0.282481223344803
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%2C1-2H3,4.73424816131592,0.627745389938354,409.147705078125,4.0,0.401060402393341,0.598939597606659,-0.747040569782257,1.11562287807465,-54.0396575927734,128.972381591797,0.185992956161499,-35.221607208252,21.5064830780029,4.34343194961548,0.372254610061646,0.181154012680054
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%29,0.493894279003143,0.593768000602722,290.695434570312,9.0,0.318616360425949,0.681383669376373,-0.911067068576813,1.94838154315948,-53.7916526794434,177.602691650391,0.137538269162178,-26.3351802825928,22.707311630249,2.85936164855957,0.406231999397278,0.0746685117483139
InChI%3D1S%2FC7H15N3O%2Fc1-6-4-10%288-11%295-7%282%299%286%293%2Fh6-7H%2C4-5H2%2C1-3H3,1.08479964733124,0.993480563163757,350.078552246094,2.0,0.199257969856262,0.800742030143738,-0.138802692294121,0.557795226573944,-7.85764122009277,211.948455810547,0.427636295557022,-2.76884293556213,19.9961051940918,0.98240441083908,0.00651942985132337,0.0682967007160187
InChI%3D1S%2FC4H9NO2%2Fc1-3-4%282%295%286%297%2Fh4H%2C3H2%2C1-2H3,0.0,1.0,288.591796875,0.0,0.363381654024124,0.636618375778198,-0.143156781792641,0.250800311565399,-12.681453704834,78.8538665771484,0.335332036018372,-3.65976309776306,11.0948629379272,16.3971366882324,0.0,0.272137105464935
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%2C1H3,0.47803395986557,0.890739142894745,599.136901855469,4.0,0.317266434431076,0.682733535766602,-0.496981501579285,1.06946694850922,-24.8351173400879,245.823760986328,0.177294686436653,-16.7048187255859,26.4201393127441,4.5896782875061,0.109260879456997,0.149024114012718
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,0.633057057857513,0.66194874048233,431.81787109375,2.0,0.41357347369194,0.586426556110382,-0.763948619365692,1.08324098587036,-51.0503807067871,112.759544372559,0.195106759667397,-33.302375793457,18.178897857666,6.81772565841675,0.338051229715347,0.159760817885399
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%2C1H3,3.16130661964417,0.689589500427246,203.681716918945,2.0,0.377169251441956,0.622830748558044,-0.232037082314491,0.383169710636139,-24.7224216461182,72.5602111816406,0.507070124149323,-7.30217838287354,9.43324184417725,14.2530517578125,0.310410499572754,0.429584622383118
InChI%3D1S%2FC6H10N2O2%2Fc1-3-4-8%287-10%295-6%282%299%2Fh3H%2C1%2C4-5H2%2C2H3,0.607078850269318,0.883252203464508,308.102233886719,2.0,0.328510493040085,0.671489536762238,-0.250231981277466,0.511484920978546,-19.7357368469238,119.640350341797,0.391176760196686,-6.88435840606689,13.5080699920654,15.9305868148804,0.11674777418375,0.191126838326454
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%2C1-2H3,4.16718435287476,0.926343023777008,429.108947753906,2.0,0.367029786109924,0.632970213890076,-0.380510687828064,0.656219005584717,-18.2613773345947,123.191314697266,0.372466444969177,-8.45919895172119,16.9228973388672,5.07034730911255,0.0736569538712502,0.203206539154053
InChI%3D1S%2FC7H6N2O4%2Fc1-5-6%288%2810%2911%293-2-4-7%285%299%2812%2913%2Fh2-4H%2C1H3,0.662995636463165,1.0,356.922698974609,0.0,0.609131038188934,0.390868991613388,-0.402898460626602,0.25853306055069,-23.8071727752686,-77.9026794433594,0.191561058163643,-8.4973201751709,9.0712423324585,8.77780532836914,0.0,0.198885351419449
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InChI%3D1S%2FC6H12Cl3O4P%2Fc7-1-4-11-14%2810%2C12-5-2-8%2913-6-3-9%2Fh1-6H2,3.52529644966125,0.882822811603546,429.921752929688,4.0,0.509676337242126,0.490323662757874,-0.805227637290955,0.774652659893036,-45.9306907653809,-9.42447566986084,0.178247466683388,-22.3675727844238,28.5644836425781,0.182746276259422,0.117177218198776,0.287396132946014
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InChI%3D1S%2FC4H5NS%2Fc1-2-3-5-4-6%2Fh2H%2C1%2C3H2,19.0222091674805,0.95227438211441,376.107421875,1.0,0.442519903182983,0.557480096817017,-0.207917287945747,0.261931151151657,-14.0673446655273,45.4043273925781,0.575069785118103,-5.55599594116211,7.92603492736816,10.8398103713989,0.0477255955338478,0.286530375480652
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%29,0.167612835764885,0.93987089395523,657.295593261719,5.0,0.559203863143921,0.440796136856079,-1.19301044940948,0.940398454666138,-52.0504150390625,-82.8080368041992,0.131987690925598,-36.4012870788574,25.6128978729248,3.98063206672668,0.0601291060447693,0.138939648866653