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

SMILES,DPSA-1,TPSA,apol,WPSA-1,WNSA-1,PPSA-3,RNCG,bpol,RNCS,WPSA-3,THSA,RPCG,nHBAcc,RPCS,FPSA-1,FNSA-1,PNSA-1,FPSA-2,FNSA-3,FPSA-3
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,56.1566886901855,0.0,22.9343433380127,69.3333358764648,49.9391479492188,12.4532918930054,0.123182572424412,8.74565601348877,1.73939263820648,4.30084991455078,345.358489990234,0.125589475035667,0.0,2.72550868988037,0.581302046775818,0.418697983026505,144.60090637207,0.288646668195724,-0.0231663528829813,0.0360590294003487
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,,,29.9155502319336,,,,,15.7444486618042,,,,,3.0,,,,,,,
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%29,105.369895935059,69.3961791992188,38.069896697998,176.053115844727,118.833610534668,23.2822227478027,0.156257629394531,24.7861042022705,3.16842842102051,12.6430549621582,473.638549804688,0.12481415271759,5.0,1.02841210365295,0.597019493579865,0.402980536222458,218.832427978516,1.12467038631439,-0.0539307706058025,0.042874276638031
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,-292.357513427734,0.0,35.3539657592773,80.1191787719727,247.444747924805,9.625394821167,0.147448465228081,7.56603479385376,9.4028091430664,5.50892162322998,572.33203125,0.141034826636314,0.0,0.718527555465698,0.2445909678936,0.755409002304077,432.344757080078,0.211941912770271,-0.0772802904248238,0.0168178509920835
InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,167.848022460938,140.524520874023,10.8847579956055,94.9977493286133,34.5780906677246,23.6864261627197,0.515052974224091,8.47524166107178,26.8426666259766,8.52631855010986,219.441909790039,0.275024473667145,2.0,12.2290506362915,0.733143985271454,0.266856014728546,96.059211730957,0.55940043926239,-0.102068468928337,0.0658017620444298
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InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,,,29.5843448638916,,,,,16.4736557006836,,,,,3.0,,,,,,,
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%29,79.8703308105469,138.131103515625,26.6875152587891,81.5649490356445,52.3381767272949,14.1797428131104,0.234970092773438,16.7164840698242,6.33033037185669,5.18876123428345,227.796661376953,0.251325368881226,5.0,1.27251887321472,0.609134018421173,0.390865981578827,143.028717041016,0.899799764156342,-0.0944852605462074,0.0387501157820225
InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,171.847183227539,27.1256885528564,17.1431369781494,85.121940612793,27.4613189697266,12.1040287017822,0.519317388534546,12.1168632507324,14.086841583252,4.06131649017334,308.408599853516,0.202220171689987,2.0,4.38405418395996,0.756079912185669,0.243920087814331,81.8435516357422,0.456772297620773,-0.047132421284914,0.0360738933086395
InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,48.5786094665527,33.4874153137207,19.607551574707,62.9867515563965,46.8844795227051,17.769947052002,0.364190459251404,6.75244903564453,4.75174856185913,5.89017391204834,297.980895996094,0.150138646364212,2.0,2.68034934997559,0.57327789068222,0.426722079515457,141.444839477539,0.474046289920807,-0.0621903538703918,0.0536097921431065
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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%2C15-18H2,196.238403320312,160.32844543457,38.6455154418945,250.499252319336,129.525787353516,39.8857421875,0.154761627316475,12.3944835662842,3.15876746177673,24.5880317687988,456.133270263672,0.101241655647755,6.0,1.90398037433624,0.659165143966675,0.340834885835648,210.11164855957,1.2855396270752,-0.0807600766420364,0.0647010803222656
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,85.2073822021484,94.365333557129,25.6507225036621,86.3843307495117,54.4120941162109,17.6028728485107,0.324988603591919,19.4472770690918,11.2914743423462,6.60509967803955,280.863159179688,0.173536017537117,3.0,5.73542451858521,0.613540649414062,0.386459350585938,145.010559082031,0.741922616958618,-0.0775830298662186,0.0469124093651772
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%2C1H3,98.002197265625,87.9644470214844,37.7723083496094,187.252380371094,131.888442993164,21.9790287017822,0.264260560274124,15.8296909332275,5.26808834075928,12.4165134429932,476.961059570312,0.209171205759048,1.0,5.2889986038208,0.586739063262939,0.413260966539383,233.461654663086,0.668344795703888,-0.0439642928540707,0.0389060638844967
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%2C1-4H3,273.393981933594,47.0618667602539,70.7861328125,867.752014160156,543.025207519531,26.5692768096924,0.150228843092918,47.289867401123,0.744432389736176,31.5579624176025,1140.69958496094,0.141805157065392,4.0,0.615422189235687,0.615087926387787,0.384912073612213,457.183746337891,1.2753232717514,-0.0287140160799026,0.0223692040890455
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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%29,336.674957275391,92.9768524169922,52.5286521911621,311.059204101562,96.2030181884766,27.9037551879883,0.184827923774719,33.8073463439941,3.68458271026611,17.8073673248291,545.194152832031,0.0763495489954948,4.0,0.0,0.763781130313873,0.236218854784966,150.748016357422,1.44206476211548,-0.0447971597313881,0.0437245741486549
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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%2C2H3,74.6418304443359,99.9856262207031,52.8070335388184,316.390258789062,259.734954833984,27.8045349121094,0.256248772144318,26.236967086792,5.10837173461914,21.1044521331787,659.043518066406,0.14821857213974,1.0,3.1936469078064,0.549169301986694,0.450830727815628,342.193664550781,0.806926369667053,-0.0586614087224007,0.0366317108273506
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InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,68.2571640014648,66.4057006835938,33.1967239379883,129.720550537109,97.205078125,21.4146633148193,0.381714940071106,12.4452772140503,12.8166828155518,10.2012414932251,409.96142578125,0.230868622660637,0.0,7.57921409606934,0.571643471717834,0.428356558084488,204.054977416992,0.539281904697418,-0.0549599714577198,0.0449541173875332
InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,36.1084442138672,109.985931396484,23.9695167541504,94.3465576171875,79.2998428344727,14.7788381576538,0.250213623046875,15.694483757019,6.7338809967041,6.15847492218018,306.723083496094,0.138611242175102,4.0,0.0261548198759556,0.54332572221756,0.45667427778244,190.300277709961,0.83958637714386,-0.097181111574173,0.0354656092822552
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%2C1H3,190.708053588867,68.8632354736328,32.5058937072754,141.899337768555,56.8740425109863,18.8703556060791,0.351813137531281,19.3361053466797,6.95335149765015,8.41316032409668,376.976837158203,0.191071271896362,3.0,4.02399730682373,0.713874936103821,0.286125034093857,127.566017150879,0.78681606054306,-0.0525495558977127,0.0423253886401653
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,63.6071624755859,169.791305541992,13.5111722946167,51.9623718261719,33.3804931640625,24.7024707794189,0.32166463136673,7.01282787322998,11.5607318878174,7.21645641326904,122.343696594238,0.249284565448761,2.0,2.28918170928955,0.608866035938263,0.391133964061737,114.26392364502,0.6521977186203,-0.112292349338531,0.08455840498209
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%29,68.5792541503906,98.2128372192383,30.115930557251,282.816345214844,233.536865234375,28.8950119018555,0.221331477165222,17.4040699005127,5.16237735748291,20.7632961273193,620.364379882812,0.155670285224915,4.0,1.43441677093506,0.54771876335144,0.452281206846237,324.998992919922,0.827456474304199,-0.0524796806275845,0.0402114205062389
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%2C1H3,195.95539855957,8.26592254638672,50.4314460754395,240.084136962891,122.147109985352,21.3752861022949,0.239826425909996,28.3665542602539,1.31135702133179,12.8648548126221,593.590576171875,0.0527256280183792,1.0,0.296808838844299,0.662792444229126,0.337207525968552,202.950546264648,0.950267612934113,-0.0352598987519741,0.0355155877768993
InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,61.965690612793,0.0,29.9879302978516,106.171226501465,79.4724502563477,15.5762815475464,0.187132000923157,12.2520704269409,4.02338933944702,6.711256980896,430.863861083984,0.10720743983984,2.0,0.259607762098312,0.57190865278244,0.42809134721756,184.449096679688,0.458290785551071,-0.0329601764678955,0.0361512824892998
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,-209.587158203125,0.0,36.8671722412109,110.377777099609,233.234527587891,14.7526769638062,0.137276440858841,6.8928279876709,9.05314922332764,8.64779090881348,586.184509277344,0.131352126598358,0.0,2.46611571311951,0.321227669715881,0.678772330284119,397.885864257812,0.298867464065552,-0.0788848400115967,0.0251672901213169
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,-30.5254821777344,0.0,15.4007577896118,40.2294654846191,49.3665351867676,7.55137157440186,0.359306991100311,7.39924192428589,26.5131645202637,2.26032114028931,299.325897216797,0.142974570393562,0.0,0.346219509840012,0.449009627103806,0.550990402698517,164.925689697266,0.211142137646675,-0.0874143466353416,0.0252279248088598
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%29,216.22184753418,41.2334022521973,37.5154800415039,146.316009521484,50.4127311706543,19.5475482940674,0.244077041745186,19.9045181274414,5.97377824783325,8.67014217376709,402.307739257812,0.156769096851349,3.0,3.77671027183533,0.743744969367981,0.256255030632019,113.659645080566,0.89202070236206,-0.0354526117444038,0.0440715551376343
InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,50.7921257019043,155.714996337891,15.8807582855225,74.8014526367188,56.4034194946289,34.2423706054688,0.190814688801765,8.53924179077148,10.3182401657104,12.4033441543579,206.507125854492,0.129911124706268,6.0,5.39718437194824,0.570111870765686,0.429888159036636,155.714996337891,0.831211864948273,-0.113665066659451,0.0945341736078262
InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,10.0993700027466,0.0,8.57037925720215,55.3775444030762,52.0670967102051,7.52812242507935,0.561984598636627,4.56962108612061,52.6127510070801,2.46762442588806,327.787506103516,0.394191086292267,0.0,10.9439945220947,0.515405356884003,0.484594643115997,158.844055175781,0.10057757794857,-0.0483303628861904,0.0229664724320173
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,20.877420425415,0.0,7.70037889480591,55.83447265625,49.0724143981934,8.92767333984375,0.631549954414368,3.69962096214294,52.8239517211914,2.89161396026611,323.893341064453,0.369666755199432,0.0,10.6474771499634,0.532228827476501,0.467771142721176,151.507949829102,0.117590703070164,-0.0530903302133083,0.0275636222213507
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,76.4024887084961,0.0,14.5607576370239,43.451343536377,23.6588001251221,10.3586559295654,0.16666667163372,6.559241771698,2.26430296897888,2.68347454071045,259.056243896484,0.16666667163372,0.0,5.40515375137329,0.647463142871857,0.352536886930466,91.3268814086914,0.239916756749153,-0.021772027015686,0.0399861261248589
InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,125.926383972168,116.063858032227,15.7383441925049,68.6757125854492,29.2662029266357,15.5336437225342,0.464630216360092,11.6196556091309,14.7141408920288,4.86135864257812,196.892868041992,0.398696184158325,2.0,13.8800716400146,0.701188147068024,0.298811823129654,93.5151748657227,0.473928242921829,-0.0756742656230927,0.0496351160109043
InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,143.134918212891,103.433082580566,21.4075164794922,93.9762115478516,41.3262138366699,17.5448970794678,0.354784846305847,14.7364835739136,11.9023580551147,6.45362329483032,264.401702880859,0.189088404178619,3.0,2.75242900848389,0.694564163684845,0.305435866117477,112.34992980957,0.771994411945343,-0.0827323645353317,0.047697763890028
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,,,51.3750686645508,,,,,27.5409336090088,,,,,2.0,,,,,,,
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,96.0864791870117,91.9878158569336,8.75596523284912,43.6451835632324,19.4999122619629,18.197452545166,0.552041709423065,5.46603488922119,18.142635345459,4.57278108596802,159.299072265625,0.346942931413651,2.0,8.03581714630127,0.691188812255859,0.308811187744141,77.6002044677734,0.436489254236221,-0.0860190764069557,0.0724170431494713
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,-305.780151367188,0.0,23.6399993896484,11.6895122528076,124.558387756348,3.97760272026062,0.16666667163372,2.51999998092651,9.38847541809082,1.46820378303528,369.117736816406,0.16666667163372,0.0,0.74952620267868,0.085795909166336,0.914204061031342,337.448944091797,0.0646558403968811,-0.11482410877943,0.0107759730890393
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,-48.0814552307129,0.0,17.5871715545654,52.2329330444336,68.9722671508789,9.99117755889893,0.324440598487854,5.21282815933228,23.0271263122559,3.47838234901428,348.145385742188,0.180951297283173,0.0,0.887745141983032,0.430946290493011,0.569053709506989,198.113418579102,0.173213079571724,-0.0587061084806919,0.028698293492198
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,-150.015762329102,46.9842834472656,5.7480001449585,11.4634294509888,48.0649261474609,15.6889667510986,0.25,4.81199979782104,11.8549556732178,3.82786202430725,197.000045776367,0.5,0.0,18.4289093017578,0.19257090985775,0.807429075241089,197.000045776367,0.128606349229813,-0.134808138012886,0.0643031746149063
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%2C1-6H3,361.900726318359,75.1606903076172,61.661376953125,323.841522216797,90.8031158447266,19.5797882080078,0.205830737948418,37.8566246032715,3.29434609413147,12.6079940795898,568.768371582031,0.170805588364601,2.0,1.34827291965485,0.781009793281555,0.218990221619606,141.01416015625,1.18252205848694,-0.0349090248346329,0.0304067470133305
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%2C1-2H3,129.014114379883,115.555931091309,46.6198616027832,219.724548339844,142.118225097656,24.1789093017578,0.266177982091904,21.8641395568848,9.74845409393311,14.5444288253784,485.977752685547,0.160849094390869,0.0,3.48714518547058,0.607237637042999,0.392762362957001,236.259780883789,0.82218587398529,-0.0539568066596985,0.0401954390108585
InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,-168.570205688477,144.329879760742,19.7463798522949,34.499568939209,95.2106399536133,15.9458065032959,0.279274672269821,7.4136209487915,7.27738475799561,5.74293041229248,215.823165893555,0.2411278039217,3.0,2.09294772148132,0.265974193811417,0.734025835990906,264.361633300781,0.346134632825851,-0.140074908733368,0.0442750826478004
InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,34.3825454711914,42.8402137756348,23.2183437347412,81.9670639038086,68.6245269775391,11.1728000640869,0.347589910030365,11.3216562271118,13.9179468154907,4.33573150634766,345.221130371094,0.325604110956192,2.0,0.911343097686768,0.544300377368927,0.455699592828751,176.839385986328,0.427098155021667,-0.0626692548394203,0.0287913251668215
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%2C1-2H3,188.221633911133,45.9648857116699,22.4571018218994,82.2674789428711,21.6050415039062,8.04513168334961,0.527802407741547,16.2628974914551,24.2603797912598,2.59288644790649,276.327728271484,0.214147835969925,1.0,1.3671361207962,0.792004287242889,0.207995727658272,67.0354843139648,0.453971266746521,-0.0471299141645432,0.0249621979892254
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,,,29.3071365356445,,,,,15.6508626937866,,,,,2.0,,,,,,,
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,-187.900360107422,0.0,38.8611373901367,57.3299713134766,141.012664794922,4.64049386978149,0.130952432751656,12.778862953186,6.11284399032593,2.06667518615723,445.356750488281,0.19543331861496,0.0,0.0,0.289045125246048,0.710954904556274,316.628570556641,0.362460047006607,-0.0999319851398468,0.0104197226464748
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,53.5045967102051,0.0,32.4951019287109,116.391998291016,91.9689865112305,9.16942405700684,0.370579421520233,21.1248989105225,0.0,4.18552827835083,456.465759277344,0.136465519666672,1.0,0.0514998771250248,0.558607459068298,0.441392540931702,201.480575561523,0.397414565086365,-0.0361659824848175,0.020087867975235
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%2C1H3,289.587188720703,64.927848815918,31.1723098754883,241.40478515625,77.7945938110352,16.8446216583252,0.300791144371033,18.1076908111572,11.2731065750122,9.51682949066162,500.049468994141,0.168137207627296,3.0,0.660961091518402,0.756282150745392,0.243717879056931,137.695068359375,0.738276839256287,-0.0461878180503845,0.0298146866261959
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,,,42.7606887817383,,,,,29.4133129119873,,,,,6.0,,,,,,,
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,45.7241477966309,0.0,19.4143447875977,73.2315444946289,56.7468376159668,12.0426025390625,0.20497927069664,8.74565601348877,5.12482595443726,4.34166097640991,360.525146484375,0.130218967795372,0.0,2.06546926498413,0.563413262367249,0.436586737632751,157.400497436523,0.269739270210266,-0.0283708032220602,0.0334029495716095
InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,147.985992431641,16.9056949615479,21.9015159606934,135.688674926758,68.7731704711914,16.1695384979248,0.35941955447197,17.3784847259521,2.46648669242859,7.31145429611206,435.268859863281,0.177689522504807,2.0,2.80522418022156,0.663638114929199,0.336361885070801,152.094284057617,0.495007306337357,-0.0309913326054811,0.0357595048844814
InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,41.8189735412598,95.3542251586914,14.8515510559082,47.5955276489258,35.537914276123,11.6320552825928,0.382809549570084,9.27044868469238,13.4966535568237,3.35385537147522,192.974487304688,0.267099261283875,3.0,1.04998886585236,0.572519600391388,0.42748036980629,123.254867553711,0.500228226184845,-0.095408171415329,0.0403430350124836
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%29,281.658416748047,97.9615631103516,42.4458961486816,236.309860229492,78.3218994140625,24.716516494751,0.227035135030746,25.3321056365967,0.038794219493866,13.8639993667603,462.958892822266,0.0847240909934044,4.0,0.78531926870346,0.75106805562973,0.24893194437027,139.63102722168,1.15318560600281,-0.0481524057686329,0.0440642088651657
InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,174.422012329102,74.4510040283203,17.5119304656982,88.7545700073242,28.9210510253906,17.1161556243896,0.560007393360138,12.55006980896,19.8397769927979,5.87150573730469,268.587799072266,0.296840280294418,2.0,11.5836849212646,0.754230737686157,0.245769262313843,84.3083953857422,0.532881319522858,-0.0592696331441402,0.0498956851661205
InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,268.902648925781,64.5498657226562,27.833101272583,132.011795043945,25.3434257507324,17.7294445037842,0.268623769283295,31.4708976745605,5.85997676849365,7.03292036056519,332.13037109375,0.276905447244644,5.0,0.183051079511642,0.8389413356781,0.161058694124222,63.888801574707,1.1817479133606,-0.0475042127072811,0.044694546610117
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%29,236.940032958984,50.9634704589844,25.821102142334,131.960723876953,35.1124649047852,14.6717014312744,0.339600324630737,20.094898223877,3.81054401397705,5.99699735641479,357.782409667969,0.258689552545547,3.0,1.36675357818604,0.789837837219238,0.210162177681923,85.9029235839844,0.880432844161987,-0.0400731973350048,0.0358944348990917
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%29,158.347457885742,107.157669067383,27.6455154418945,122.239471435547,55.4844398498535,23.7667808532715,0.255200922489166,15.694483757019,2.73270511627197,10.0194358825684,314.415466308594,0.162802949547768,3.0,3.85724353790283,0.687805414199829,0.312194555997849,131.612838745117,0.932709157466888,-0.0587204545736313,0.0563764087855816
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%2C1-3H3,112.534278869629,24.7016887664795,38.1946868896484,150.894821166992,95.0822372436523,20.8992595672607,0.237717106938362,26.9053115844727,0.917176425457,10.3652124404907,471.259033203125,0.280326962471008,4.0,5.84297275543213,0.613450765609741,0.386549204587936,191.713226318359,0.767096400260925,-0.0539745837450027,0.0421389415860176
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%29,265.320617675781,91.4179153442383,52.275447845459,289.909301757812,120.033134460449,24.0239124298096,0.2025196403265,26.9245548248291,0.686335980892181,15.3817300796509,548.849548339844,0.179089859127998,2.0,0.304135262966156,0.707195162773132,0.292804837226868,187.473419189453,1.14988088607788,-0.0389534682035446,0.0375216826796532
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,98.4664459228516,56.5486679077148,34.2215156555176,143.616973876953,95.4702835083008,24.166576385498,0.286995559930801,14.078483581543,5.61260414123535,11.8166217803955,432.416839599609,0.117761731147766,2.0,3.5690290927887,0.600688517093658,0.399311453104019,195.249526977539,0.633019030094147,-0.0509578734636307,0.0494238883256912
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,122.819892883301,102.317764282227,26.6739292144775,116.213050842285,64.0647811889648,24.1852931976318,0.297167658805847,14.7640695571899,8.50531196594238,10.2688665390015,322.273620605469,0.163438007235527,1.0,3.30825901031494,0.644633054733276,0.355366945266724,150.8857421875,0.832406222820282,-0.0753517895936966,0.0569613389670849
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,98.9690704345703,27.3318557739258,13.2339649200439,43.4304084777832,18.7512359619141,11.0377054214478,0.643164932727814,6.78603506088257,17.5788917541504,2.75238943099976,222.030624389648,0.203332528471947,1.0,5.73062038421631,0.698444187641144,0.301555812358856,75.1967010498047,0.286703050136566,-0.0381404533982277,0.0442636981606483
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,-73.7792205810547,0.0,19.6915512084961,105.032272338867,141.67839050293,15.7250146865845,0.243461221456528,8.90844917297363,7.62684917449951,7.81061124801636,496.699768066406,0.24844266474247,0.0,14.0168571472168,0.425730556249619,0.574269413948059,285.239501953125,0.221564844250679,-0.0349912270903587,0.0316589921712875
InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,-189.929626464844,18.8062934875488,11.57679271698,16.2511653900146,72.9890289306641,7.08718490600586,0.333333343267441,4.96320676803589,23.8058109283447,2.11716175079346,279.924682617188,0.701427280902863,0.0,13.1912479400635,0.182105883955956,0.817894101142883,244.330307006836,0.0541849508881569,-0.0811204761266708,0.0237243063747883
InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,27.9913368225098,50.6619682312012,14.5867576599121,61.8260269165039,52.3670654296875,14.5610971450806,0.397013247013092,14.9512424468994,9.12433433532715,4.92055416107178,287.262725830078,0.394151657819748,3.0,10.9099311828613,0.541416525840759,0.458583474159241,154.966674804688,0.367800831794739,-0.0762447044253349,0.0430897697806358
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%29,59.5532073974609,221.778900146484,24.3823432922363,89.511604309082,66.0249328613281,29.9634819030762,0.241906017065048,9.70365619659424,6.76520299911499,11.8170347213745,172.602310180664,0.191587507724762,2.0,2.98848366737366,0.575502097606659,0.424497902393341,167.414001464844,0.851108372211456,-0.110013112425804,0.0759759396314621
InChI%3D1S%2FC7H9NO2S%2Fc1-6-4-2-3-5-7%286%2911%288%2C9%2910%2Fh2-5H%2C1H3%2C%28H2%2C8%2C9%2C10%29,46.2613258361816,88.4524230957031,23.9251365661621,66.2940216064453,50.4851531982422,13.2187852859497,0.241771131753922,15.6548633575439,3.87368679046631,4.51725149154663,253.277267456055,0.256616741418839,3.0,0.257979303598404,0.567687034606934,0.432312995195389,147.734176635742,0.527757167816162,-0.0630505383014679,0.0386819951236248
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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%29,342.639770507812,76.8103866577148,29.425895690918,242.245941162109,55.3331680297852,25.7086277008057,0.236307725310326,21.9761047363281,4.42819261550903,14.0242652893066,468.697723388672,0.14925642311573,5.0,4.30232095718384,0.814055621623993,0.185944408178329,101.434181213379,1.19535779953003,-0.0379020608961582,0.0471278578042984
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InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,-86.6603775024414,0.0,15.1539649963379,27.3401203155518,51.70458984375,5.25129413604736,0.336679548025131,6.72603511810303,22.1470375061035,1.47639560699463,281.14892578125,0.192337721586227,0.0,0.0,0.345881730318069,0.654118299484253,183.904647827148,0.175951480865479,-0.11096403002739,0.018677981570363
InChI%3D1S%2FC9H10O2%2Fc1-2-4-8%285-3-1%2910-6-9-7-11-9%2Fh1-5%2C9H%2C6-7H2,84.7492218017578,14.9798831939697,24.111930847168,126.249694824219,87.1038513183594,17.3624610900879,0.386612564325333,14.7640695571899,0.0,8.01975727081299,446.922210693359,0.109954178333282,1.0,0.0622423924505711,0.591739356517792,0.408260613679886,188.576431274414,0.56630265712738,-0.031162440776825,0.0375890471041203
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%29,105.769760131836,70.5181579589844,24.8899307250977,92.1635055541992,52.0034408569336,15.7169313430786,0.344647526741028,15.8520698547363,12.4947118759155,5.96761226654053,309.175048828125,0.219496220350266,2.0,4.96738719940186,0.639283180236816,0.360716819763184,136.961730957031,0.639172434806824,-0.0678681805729866,0.0413937643170357
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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%29,40.3760833740234,25.5647106170654,20.9471378326416,73.051872253418,58.4123153686523,12.3174200057983,0.293269574642181,12.0528631210327,7.49735164642334,4.46604919433594,337.015197753906,0.206829950213432,3.0,0.390271365642548,0.555678904056549,0.444321125745773,161.101913452148,0.522422969341278,-0.0622893422842026,0.0339716039597988
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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%29,112.430313110352,90.0128402709961,54.5802383422852,336.310272216797,250.206237792969,28.2708740234375,0.168481737375259,31.8037605285645,6.40075731277466,21.6510696411133,675.830810546875,0.0937473028898239,6.0,0.271678596735001,0.573402941226959,0.426597088575363,326.706665039062,1.34036135673523,-0.0588999427855015,0.0369146801531315
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,99.303565979004,86.516960144043,39.163516998291,189.336441040039,132.960601806641,29.0727291107178,0.232068702578545,14.7364835739136,12.1738758087158,16.5049419403076,481.195159912109,0.166679427027702,3.0,5.67691659927368,0.587459444999695,0.412540555000305,234.20426940918,0.725347638130188,-0.0481324344873428,0.0512103401124477
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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%2C1H3,166.690353393555,159.354400634766,44.0671005249023,197.963821411133,106.054359436035,20.237190246582,0.182227268815041,24.8848972320557,1.39600932598114,11.1583499908447,392.024017333984,0.145022705197334,3.0,0.460637629032135,0.651157855987549,0.348842144012451,192.344039916992,1.24543952941895,-0.0859829410910606,0.0367029048502445
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InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,200.842758178711,69.5065689086914,17.3171367645264,90.1413803100586,22.68039894104,13.0311517715454,0.354584604501724,22.1088638305664,5.62467908859253,4.37702751159668,266.382965087891,0.359123289585114,3.0,0.71220588684082,0.798971474170685,0.201028555631638,67.5233917236328,0.696547627449036,-0.056281354278326,0.0387959443032742
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InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,116.010032653809,0.0,38.3650321960449,345.661529541016,255.69873046875,13.0442552566528,0.214513570070267,27.8549671173096,0.751835584640503,10.1154842376709,775.474243164062,0.0580920092761517,1.0,0.976686835289001,0.574799418449402,0.425200581550598,329.732086181641,0.444743573665619,-0.0254524052143097,0.0168210044503212
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%29,325.754699707031,215.760696411133,46.8122749328613,358.767608642578,130.832412719727,36.6200218200684,0.133460089564323,27.405725479126,2.02202129364014,25.6235504150391,483.953552246094,0.101959869265556,9.0,0.477768540382385,0.732776939868927,0.267223060131073,186.979766845703,1.97929632663727,-0.0762292146682739,0.0523356832563877
InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,138.022537231445,28.1086387634277,11.8427581787109,57.0938949584961,19.0161647796631,11.107048034668,0.838823616504669,8.47524166107178,23.5781898498535,3.06421804428101,247.771881103516,0.210752800107002,1.0,6.21948623657227,0.750149130821228,0.249850869178772,68.9289855957031,0.315726190805435,-0.0440099202096462,0.0402603559195995
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InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,192.18505859375,0.0,16.7099304199219,83.9563369750977,21.5355587005615,7.97181797027588,0.414612054824829,12.55006980896,2.40563249588013,2.58920788764954,324.795166015625,0.113325379788876,1.0,2.47189164161682,0.795855820178986,0.204144194722176,66.305046081543,0.313763290643692,-0.0239177290350199,0.0245441403239965
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InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,261.035247802734,76.1253128051758,26.6231021881104,145.564468383789,34.7269706726074,14.3970556259155,0.273766398429871,22.0108985900879,2.38574600219727,6.11309623718262,348.482086181641,0.204412758350372,4.0,1.42069971561432,0.807384252548218,0.192615747451782,81.7860717773438,1.02943015098572,-0.0483512170612812,0.0339067466557026
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,136.246505737305,56.3447685241699,14.9431371688843,72.9474487304688,29.3668174743652,12.6721038818359,0.520833790302277,9.83886337280273,14.1949462890625,4.05337524414062,263.521240234375,0.483215779066086,0.0,14.0569858551025,0.712974369525909,0.287025660276413,91.8097457885742,0.365117222070694,-0.0387004837393761,0.0396169126033783
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