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

SMILES,PPSA-1,PNSA-1,PPSA-2,DPSA-1,DPSA-2,FPSA-2,WNSA-1,FPSA-3,RNCG,bpol,RPSA,WNSA-2,apol,TPSA,RNCS,RPCG,WNSA-3,RPCS,RHSA,WPSA-1,THSA,WPSA-2,nHBAcc
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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,,,,,,,,,,15.7444486618042,,,29.9155502319336,,,,,,,,,,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%29,324.202301025391,218.832427978516,610.735107421875,105.369895935059,1022.97351074219,1.12467038631439,118.833610534668,0.042874276638031,0.156257629394531,24.7861042022705,0.127793252468109,-223.859771728516,38.069896697998,69.3961791992188,3.16842842102051,0.12481415271759,-15.903468132019,1.02841210365295,0.872206747531891,176.053115844727,473.638549804688,331.650390625,5.0
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InChI%3D1S%2FC9H8N4O5%2Fc1-5%2814%2910-4-7-11-9%2812-18-7%296-2-3-8%2817-6%2913%2815%2916%2Fh2-3H%2C4H2%2C1H3%2C%28H%2C10%2C14%29,,,,,,,,,,16.4736557006836,,,29.5843448638916,,,,,,,,,,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%29,222.899047851562,143.028717041016,329.261688232422,79.8703308105469,540.540649414062,0.899799764156342,52.3381767272949,0.0387501157820225,0.234970092773438,16.7164840698242,0.377481877803802,-77.3128356933594,26.6875152587891,138.131103515625,6.33033037185669,0.251325368881226,-12.6518716812134,1.27251887321472,0.622518122196198,81.5649490356445,227.796661376953,120.485992431641,5.0
InChI%3D1S%2FC4H9N3O%2Fc8-6-7-3-1-5-2-4-7%2Fh5H%2C1-4H2,253.690734863281,81.8435516357422,153.262771606445,171.847183227539,202.707107543945,0.456772297620773,27.4613189697266,0.0360738933086395,0.519317388534546,12.1168632507324,0.0808432698249817,-16.5902690887451,17.1431369781494,27.1256885528564,14.086841583252,0.202220171689987,-5.30632162094116,4.38405418395996,0.919156730175018,85.121940612793,308.408599853516,51.4249153137207,2.0
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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%2C15-18H2,406.350067138672,210.11164855957,792.485961914062,196.238403320312,1202.25708007812,1.2855396270752,129.525787353516,0.0647010803222656,0.154761627316475,12.3944835662842,0.260078519582748,-252.60823059082,38.6455154418945,160.32844543457,3.15876746177673,0.101241655647755,-30.6908512115479,1.90398037433624,0.739921510219574,250.499252319336,456.133270263672,488.537231445312,6.0
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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%2C1H3,331.463836669922,233.461654663086,377.565032958984,98.002197265625,643.497375488281,0.668344795703888,131.888442993164,0.0389060638844967,0.264260560274124,15.8296909332275,0.155709818005562,-150.231948852539,37.7723083496094,87.9644470214844,5.26808834075928,0.209171205759048,-14.030800819397,5.2889986038208,0.8442901968956,187.252380371094,476.961059570312,213.296112060547,1.0
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%2C1-4H3,730.577697753906,457.183746337891,1514.77978515625,273.393981933594,2462.70434570312,1.2753232717514,543.025207519531,0.0223692040890455,0.150228843092918,47.289867401123,0.039622325450182,-1125.90844726562,70.7861328125,47.0618667602539,0.744432389736176,0.141805157065392,-40.5090789794922,0.615422189235687,0.96037769317627,867.752014160156,1140.69958496094,1799.19689941406,4.0
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InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,,,,,,,,,8.47524166107178,,,14.4047584533691,,,,,,,,,,1.0
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InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,146.848968505859,218.989944458008,66.9893951416016,-72.140983581543,166.887969970703,0.18311171233654,80.1150512695312,0.0347721725702286,0.371445685625076,4.53962087631226,0.0,-36.5467910766602,12.0603790283203,0.0,25.9774417877197,0.390548408031464,-12.1530628204346,9.997727394104,1.0,53.7230682373047,365.838928222656,24.5073280334473,0.0
InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,220.423568725586,90.3791122436523,138.364715576172,130.044448852539,195.097671508789,0.44518506526947,28.0900707244873,0.0399412661790848,0.456663727760315,9.43324184417725,0.215713113546371,-17.6327533721924,12.6447582244873,67.0442123413086,8.4144058227539,0.418607264757156,-5.73629808425903,3.30432319641113,0.784286856651306,68.5082321166992,243.75846862793,43.0041236877441,2.0
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InChI%3D1S%2FC2H3Cl2F%2Fc1-2%283%2C4%295%2Fh1H3,141.061630249023,192.917541503906,57.0795364379883,-51.8559150695801,135.142181396484,0.170907467603683,64.4304428100586,0.0464550741016865,0.477623552083969,5.32262086868286,0.125049144029617,-26.0712985992432,10.4373788833618,41.7638092041016,24.0553379058838,0.753620386123657,-8.28265857696533,31.4740562438965,0.874950885772705,47.1116485595703,292.215362548828,19.0633773803711,0.0
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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,,,,,,,,,,11.6472415924072,,,22.168758392334,,,,,,,,,,4.0
InChI%3D1S%2FC8H8N4O4%2Fc13-8-9-3-4-11%288%2910-5-6-1-2-7%2816-6%2912%2814%2915%2Fh1-2%2C5H%2C3-4H2%2C%28H%2C9%2C13%29,,,,,,,,,,15.2176561355591,,,27.0223445892334,,,,,,,,,,4.0
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InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,183.553283691406,171.567352294922,63.6963081359863,11.9859285354614,123.233283996582,0.179365277290344,60.9271049499512,0.0294718872755766,0.377663969993591,5.88603496551514,0.0,-21.1428070068359,12.5539646148682,0.0,24.2228965759277,0.187073335051537,-5.58998155593872,3.2416455745697,1.0,65.1835556030273,355.120635986328,22.619873046875,0.0
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InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,219.304992675781,240.051284790039,359.751373291016,-20.7462844848633,753.535217285156,0.783164143562317,110.269058227539,0.0559378191828728,0.211434304714203,13.9892416000366,0.28839099407196,-180.887100219727,26.490758895874,132.474212646484,7.44848299026489,0.209901332855225,-19.7498512268066,1.41923952102661,0.71160900592804,100.739128112793,326.882049560547,165.254043579102,5.0
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InChI%3D1S%2FC14H7Br2NO2%2Fc15-8-5-9%2816%2912%2817%2911-10%288%2913%2818%296-3-1-2-4-7%286%2914%2811%2919%2Fh1-5H%2C17H2,211.562408447266,280.750061035156,278.263854980469,-69.1876525878906,647.528869628906,0.565217971801758,138.216751098633,0.0336739085614681,0.228440493345261,11.4884490966797,0.146841645240784,-181.79377746582,38.1115493774414,72.2919769287109,4.0234203338623,0.148967191576958,-18.8716163635254,0.84326708316803,0.853158354759216,104.154815673828,420.0205078125,136.992767333984,3.0
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InChI%3D1S%2FC7H7NO%2Fc1-6-4-2-3-5-7%286%298-9%2Fh2-5H%2C1H3,70.2232360839844,214.468292236328,60.2987480163574,-144.245056152344,244.456726074219,0.211803808808327,61.0573043823242,0.0529550202190876,0.382776528596878,3.98441410064697,0.444268971681595,-52.4282188415527,10.8175859451294,126.479614257812,13.026743888855,0.354477733373642,-11.5431566238403,8.27170276641846,0.555730998516083,19.9919605255127,158.2119140625,17.1665420532227,2.0
InChI%3D1S%2FC4H6%2Fc1-3-4-2%2Fh3-4H%2C1-2H2,169.211547851562,87.4901504516602,56.8971977233887,81.7213973999023,86.3156661987305,0.221647158265114,22.458869934082,0.036975834518671,0.293559193611145,6.559241771698,0.0,-7.55177068710327,11.0407581329346,0.0,6.96095895767212,0.181896656751633,-1.9536851644516,4.86492729187012,1.0,43.4368896484375,256.701690673828,14.6056079864502,0.0
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%2C2-3H3,493.824188232422,230.38298034668,769.398559570312,263.441223144531,1128.3447265625,1.06240117549896,166.845016479492,0.0300920493900776,0.189779549837112,34.4417953491211,0.112413585186005,-259.951446533203,59.7962036132812,81.4107284545898,0.805301189422607,0.166522175073624,-27.3388557434082,0.534163534641266,0.887586414813995,357.631042480469,642.796447753906,557.203979492188,3.0
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,303.684814453125,222.270645141602,307.786254882812,81.4141616821289,533.058837890625,0.58519458770752,116.904457092285,0.0438387431204319,0.305756390094757,12.6080703735352,0.0644278004765511,-118.483322143555,31.869930267334,33.8861503601074,4.3363823890686,0.122446238994598,-12.5808753967285,3.69475102424622,0.93557220697403,159.724670410156,492.069305419922,161.881866455078,1.0
InChI%3D1S%2FC2HCl2F3%2Fc3-1%284%292%285%2C6%297%2Fh1H,57.3340644836426,262.152191162109,44.2216835021973,-204.818130493164,246.419311523438,0.138414978981018,83.7540283203125,0.0402725525200367,0.216338753700256,5.54220676422119,0.100797511637211,-64.599365234375,10.2177934646606,32.2034187316895,8.29987907409668,0.557038903236389,-12.6278448104858,7.86563682556152,0.899202466011047,18.3174457550049,287.282836914062,14.1282205581665,0.0
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InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,135.841491699219,107.820983886719,36.0442047119141,28.0205020904541,64.6534423828125,0.147926777601242,26.2719268798828,0.0262841023504734,0.5,4.53562116622925,0.0,-6.97099781036377,6.46437883377075,0.0,26.3144702911377,0.333176523447037,-3.48549890518188,3.37390065193176,1.0,33.0994720458984,243.662460327148,8.78261947631836,0.0
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%2C1-3H3,597.638427734375,157.755355834961,1598.16198730469,439.883087158203,2020.02001953125,2.11566710472107,119.167427062988,0.0523544102907181,0.134424090385437,29.9453125,0.230799928307533,-318.668975830078,52.2846870422363,174.344833374023,4.37185621261597,0.0814542099833488,-34.9171981811523,1.78932046890259,0.769200086593628,451.452392578125,581.049011230469,1207.24169921875,2.0
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InChI%3D1S%2FC15H10O7%2Fc16-7-4-10%2819%2912-11%285-7%2922-15%2814%2821%2913%2812%2920%296-1-2-8%2817%299%2818%293-6%2Fh1-5%2C16-19%2C21H,,,,,,,,,,15.9924840927124,,,40.0155143737793,,,,,,,,,,2.0
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InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,273.428527832031,143.46875,119.265411376953,129.959762573242,181.844314575195,0.286078661680222,59.8117294311523,0.022965369746089,0.134284555912018,13.118483543396,0.0,-26.0889778137207,23.841516494751,0.0,1.56253528594971,0.142807096242905,-2.68087577819824,2.09454011917114,1.0,113.991600036621,416.897277832031,49.7214241027832,0.0
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InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,180.321914672852,131.54768371582,34.8530654907227,48.7742385864258,60.278923034668,0.11175524443388,41.0257225036621,0.0178502630442381,0.74269026517868,6.75603485107422,0.0,-7.92955255508423,9.9039649963379,0.0,63.1781158447266,0.234540984034538,-4.52924728393555,5.93048620223999,1.0,56.2369270324707,311.869598388672,10.8696117401123,0.0
InChI%3D1S%2FC11H14N2O4%2Fc1-8%282%2916-9-6-4-5-7-10%289%2917-11%2814%2913%283%2912-15%2Fh4-8H%2C1-3H3,340.323303222656,162.904251098633,443.629516601562,177.419052124023,655.98388671875,0.881568431854248,81.9779052734375,0.0302939806133509,0.26088547706604,21.7128982543945,0.0990102663636208,-106.86255645752,34.1031036376953,49.8246955871582,2.66727018356323,0.281941384077072,-10.857629776001,0.895534336566925,0.900989711284637,171.260055541992,453.402862548828,223.246597290039,2.0
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,202.507553100586,71.0685577392578,85.232307434082,131.438995361328,115.143966674805,0.31154876947403,19.4426612854004,0.0397721491754055,0.838823616504669,8.47524166107178,0.107117362320423,-8.18311595916748,11.8427581787109,29.3047523498535,24.5815162658691,0.210752800107002,-3.44155025482178,6.10759115219116,0.892882645130157,55.4012298583984,244.271362304688,23.3175220489502,1.0
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InChI%3D1S%2FC3H6N2S%2Fc6-3-4-1-2-5-3%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,189.115798950195,94.2784118652344,121.757049560547,94.837387084961,182.455642700195,0.429638475179672,26.7179546356201,0.0448986813426018,0.413182497024536,10.8192415237427,0.124089352786541,-17.2016277313232,14.3807582855225,35.166202545166,4.94070672988892,0.206047922372818,-4.52562999725342,1.42558443546295,0.875910639762878,53.5943183898926,248.227996826172,34.505241394043,2.0
InChI%3D1S%2FC4H9N3O3%2Fc5-4%289%297%286-10%292-1-3-8%2Fh8H%2C1-3H2%2C%28H2%2C5%2C9%29,237.560455322266,128.860794067383,293.056701660156,108.699661254883,452.020538330078,0.79978084564209,47.2173385620117,0.0616318881511688,0.320731967687607,11.4568634033203,0.348915785551071,-58.247730255127,18.7471370697021,127.850166320801,3.83631467819214,0.189187541604042,-11.5488634109497,3.09384059906006,0.651084184646606,87.0472030639648,238.571090698242,107.382209777832,4.0
InChI%3D1S%2FC5H3Cl5%2Fc1-2%284%287%298%293%286%295%289%2910%2Fh1H3,65.2729721069336,295.450805664062,38.7393226623535,-230.177856445312,214.08854675293,0.107393316924572,106.576141357422,0.00743237975984812,0.212180733680725,5.37962102890015,0.0,-63.2526397705078,21.7003784179688,0.0,10.5871543884277,0.327744632959366,-11.6752977371216,0.979177057743073,1.0,23.5455131530762,360.723785400391,13.9741954803467,0.0
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,157.090591430664,175.365478515625,156.21760559082,-18.2748889923096,330.608551025391,0.469889461994171,58.3013229370117,0.0459671840071678,0.360040187835693,7.15524196624756,0.189283475279808,-57.9773292541504,19.1667575836182,62.9284400939941,11.9556226730347,0.219104617834091,-9.96231174468994,1.7691707611084,0.810716509819031,52.2257232666016,269.527648925781,51.9354934692383,1.0
InChI%3D1S%2FC2H3N3O%2Fc1-5%282-3%294-6%2Fh1H3,131.807586669922,114.84171295166,56.8131637573242,16.9658679962158,106.313507080078,0.230339854955673,28.3256282806396,0.0355376936495304,0.55928498506546,5.55762100219727,0.321436762809753,-12.2092256546021,9.62237930297852,79.2821502685547,34.7730331420898,0.537925243377686,-5.28014278411865,9.20286083221436,0.678563237190247,32.5102462768555,167.367141723633,14.0129261016846,2.0
InChI%3D1S%2FC4H10N2S%2Fc1-5-4%287%296%282%293%2Fh1-3H3%2C%28H%2C5%2C7%29,232.388229370117,81.2661285400391,152.385330200195,151.122085571289,205.674453735352,0.485838383436203,25.4894752502441,0.0367399714887142,0.412310391664505,16.5120697021484,0.0550259351730347,-16.7143669128418,18.8079299926758,17.2591247558594,6.7518105506897,0.20513291656971,-3.23424434661865,0.464483082294464,0.944974064826965,72.8895797729492,296.395233154297,47.7963218688965,2.0
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%29,386.310028076172,277.707458496094,681.990417480469,108.602577209473,1172.25427246094,1.02706694602966,184.402603149414,0.0445950888097286,0.223086312413216,22.574104309082,0.113864332437515,-325.543731689453,44.3478965759277,75.60791015625,8.32275104522705,0.118845582008362,-24.7879066467285,3.36525774002075,0.886135637760162,256.5166015625,588.409606933594,452.853576660156,4.0
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,494.536712646484,102.614547729492,749.756530761719,391.922149658203,905.328247070312,1.25555551052094,61.2764015197754,0.0273438170552254,0.186916083097458,43.7025871276855,0.101062998175621,-92.8998413085938,45.9614105224609,60.3498954772949,0.888967394828796,0.299379050731659,-10.0750217437744,0.725660681724548,0.898936986923218,295.313201904297,536.801330566406,447.718048095703,4.0
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%2C1H3,494.265045166016,204.054962158203,544.60400390625,290.210083007812,769.441162109375,0.779877424240112,142.495651245117,0.0338113643229008,0.231967225670815,19.3361053466797,0.0360605865716934,-157.008285522461,45.7838935852051,25.1818294525146,5.84135913848877,0.0757920667529106,-13.46204662323,2.48651003837585,0.963939428329468,345.155151367188,673.13818359375,380.307861328125,2.0
InChI%3D1S%2FC2H2ClF3%2Fc3-1-2%284%2C5%296%2Fh1H2,63.7712554931641,196.619659423828,42.774772644043,-132.848403930664,174.658020019531,0.164271369576454,51.1979713439941,0.0340960621833801,0.251916706562042,6.21541404724121,0.0542278699576855,-34.3412017822266,8.70458602905273,14.1204442977905,9.45683860778809,0.607757329940796,-8.55581188201904,8.5818042755127,0.945772111415863,16.6054553985596,246.270462036133,11.1381616592407,0.0
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,162.480743408203,168.371170043945,80.8441848754883,-5.8904128074646,164.619201660156,0.24435156583786,55.7059211730957,0.0315909199416637,0.254671931266785,6.72203493118286,0.0,-27.7171268463135,16.5979652404785,0.0,11.5391521453857,0.254047274589539,-5.14252042770386,1.67778337001801,1.0,53.7570686340332,330.851898193359,26.7474517822266,0.0
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%2C1-3H3,354.572296142578,172.743591308594,576.26953125,181.828704833984,857.021545410156,1.09283554553986,91.0904388427734,0.0465667471289635,0.237814456224442,21.4309329986572,0.320867747068405,-148.044967651367,37.2950668334961,169.198654174805,5.43169403076172,0.134002491831779,-22.1902904510498,2.94069409370422,0.679132223129272,186.971603393555,358.117218017578,303.876068115234,2.0
InChI%3D1S%2FC3H3N3O2S%2Fc4-3-5-1-2%289-3%296%287%298%2Fh1H%2C%28H2%2C4%2C5%29,143.49787902832,182.978073120117,125.031028747559,-39.4801979064941,284.461517333984,0.38297164440155,59.7379379272461,0.0496439747512341,0.324997246265411,9.66203498840332,0.144521504640579,-52.050220489502,16.4179649353027,47.1827964782715,11.8979454040527,0.216791942715645,-9.04598712921143,9.26084804534912,0.855478525161743,46.8486022949219,279.293151855469,40.8196258544922,2.0
InChI%3D1S%2FC4H8N2O2%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,233.123260498047,79.2900085449219,155.322067260742,153.833251953125,208.150299072266,0.497168600559235,24.7712516784668,0.035700935870409,0.5671706199646,12.2796564102173,0.0747492834925652,-16.5042381286621,16.1783447265625,23.352668762207,13.2449474334717,0.092858575284481,-5.0906720161438,0.245303258299828,0.925250709056854,72.8307952880859,289.060607910156,48.5246734619141,2.0
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,218.285842895508,110.775733947754,124.421112060547,107.510108947754,187.562347412109,0.378108888864517,36.4520378112793,0.036895327270031,0.604933142662048,10.6616563796997,0.0720060244202614,-20.7773571014404,20.216344833374,23.6944160461426,14.3335371017456,0.138233885169029,-3.81035947799683,0.908579349517822,0.927993953227997,71.8294830322266,305.367156982422,40.9422073364258,0.0
InChI%3D1S%2FC6H14N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-6H2%2C1-2H3,299.429077148438,74.6508941650391,150.739105224609,224.778198242188,188.31999206543,0.402959555387497,27.9254055023193,0.0227888133376837,0.32366344332695,16.9228973388672,0.0,-14.0582551956177,22.897102355957,0.0,0.228784203529358,0.0892886519432068,-3.22710537910461,1.89031219482422,1.0,112.010429382324,374.079986572266,56.3884811401367,1.0
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%2C1-4H3,198.014450073242,98.6717987060547,106.064788818359,99.342658996582,158.917510986328,0.35749813914299,29.274564743042,0.0536659732460976,0.506360113620758,5.23924207687378,0.172732070088387,-15.6806764602661,7.96075820922852,51.2472305297852,11.0509309768677,0.261896342039108,-4.07201719284058,6.79019737243652,0.827267944812775,58.7481651306152,245.439025878906,31.4679641723633,2.0
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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,,,,,,,,,,13.5580348968506,,,26.821964263916,,,,,,,,,,3.0
InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,181.135437011719,102.723663330078,91.4346008300781,78.4117660522461,143.288055419922,0.322112649679184,29.1590461730957,0.0385970212519169,0.717675685882568,7.80203485488892,0.113972008228302,-14.7190742492676,9.83596515655518,32.3519897460938,23.2182369232178,0.29079881310463,-6.17369079589844,1.37178456783295,0.886027991771698,51.4169387817383,251.507110595703,25.9545440673828,1.0
InChI%3D1S%2FC6H10N2O3%2Fc1-5%289%293-8%287-11%294-6%282%2910%2Fh3-4H2%2C1-2H3,224.607177734375,135.081680297852,198.382339477539,89.5254974365234,317.692077636719,0.551538705825806,48.5873794555664,0.0258344858884811,0.337355077266693,14.4660701751709,0.216468244791031,-42.914379119873,21.8339290618896,77.861213684082,10.9141082763672,0.164832636713982,-10.2851419448853,0.497641354799271,0.783531785011292,80.788703918457,281.827667236328,71.3559188842773,3.0
InChI%3D1S%2FC2H2Cl2O2%2Fc3-1%284%292%285%296%2Fh1H%2C%28H%2C5%2C6%29,777.056518554688,259.090484619141,1662.09655761719,517.966003417969,2216.28198242188,1.60411274433136,268.455841064453,0.0208766367286444,0.132349222898483,69.9395599365234,0.0480952188372612,-574.217590332031,83.0844421386719,49.8337173461914,0.719908714294434,0.212210521101952,-24.8900566101074,0.561135411262512,0.951904773712158,805.144775390625,986.313293457031,1722.17639160156,4.0
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,350.758544921875,157.847381591797,451.038757324219,192.911163330078,654.013977050781,0.886813819408417,80.282112121582,0.033192802220583,0.242256984114647,26.4624843597412,0.0741394609212875,-103.234390258789,35.481517791748,37.7077674865723,2.35262846946716,0.23130239546299,-11.396710395813,0.764523565769196,0.925860524177551,178.397872924805,470.898162841797,229.400985717773,2.0
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,268.637329101562,91.5912780761719,280.452239990234,177.046051025391,376.07177734375,0.778539597988129,32.9937973022461,0.0602238141000271,0.332431435585022,11.5280704498291,0.153512328863144,-34.444896697998,21.9899291992188,55.2995338439941,5.27326965332031,0.118950508534908,-6.68233394622803,2.15777158737183,0.846487641334534,96.770851135254,304.929077148438,101.026916503906,2.0
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%2C16-17H2,259.119598388672,243.169479370117,312.490844726562,15.9501276016235,605.746276855469,0.622133433818817,122.141380310059,0.0418885685503483,0.249430686235428,12.6384840011597,0.075347788631916,-147.299011230469,37.4415168762207,37.8463745117188,4.73838949203491,0.102954588830471,-15.6201887130737,3.18631529808044,0.924652218818665,130.152954101562,464.442718505859,156.960739135742,2.0
InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,246.210601806641,108.280708312988,241.703308105469,137.929901123047,348.001770019531,0.681831419467926,38.3845710754395,0.04641093313694,0.340709775686264,13.6432771682739,0.233703285455704,-37.6818771362305,21.0387229919434,82.8457870483398,9.73213672637939,0.237734392285347,-8.1538782119751,0.80745404958725,0.766296684741974,87.279525756836,271.645538330078,85.6817245483398,3.0
InChI%3D1S%2FC8H11NO%2Fc1-6-5-7%2810-2%293-4-8%286%299%2Fh3-5H%2C9H2%2C1-2H3,328.71337890625,102.141136169434,269.097137451172,226.572250366211,352.713714599609,0.62456613779068,44.0079689025879,0.043225284665823,0.425884425640106,13.2812767028809,0.125973582267761,-36.0265808105469,23.316722869873,54.2762908935547,15.1002378463745,0.151603564620018,-8.47194766998291,3.3906729221344,0.874026417732239,141.627639770508,376.578216552734,115.941719055176,1.0
InChI%3D1S%2FC12H15ClO3%2Fc1-4-15-11%2814%2912%282%2C3%2916-10-7-5-9%2813%296-8-10%2Fh5-8H%2C4H2%2C1-3H3,379.481231689453,185.801788330078,477.236114501953,193.679443359375,710.900695800781,0.844242811203003,105.03059387207,0.0290205646306276,0.26183408498764,21.6081047058105,0.0585540309548378,-132.086624145508,35.707893371582,33.0995979309082,1.47643411159515,0.233604103326797,-11.8841228485107,0.088158406317234,0.94144594669342,214.514282226562,532.183410644531,269.773468017578,2.0
InChI%3D1S%2FC10H22N2O%2Fc1-3-5-7-9-12%2811-13%2910-8-6-4-2%2Fh3-10H2%2C1-2H3,365.872772216797,193.858764648438,262.181427001953,172.01399230957,401.099029541016,0.468405663967133,108.508865356445,0.0188796110451221,0.227353751659393,25.6685543060303,0.0,-77.7565612792969,35.2714462280273,0.0,0.0,0.0627406388521194,-8.10358905792236,0.548240840435028,1.0,204.790512084961,559.731506347656,146.751205444336,1.0
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,200.081878662109,143.266174316406,166.63427734375,56.8157043457031,285.95068359375,0.485321700572968,49.1901664733887,0.0548395365476608,0.363095372915268,6.75244903564453,0.120692603290081,-40.9670639038086,19.607551574707,41.4395713806152,7.74248600006104,0.149083182215691,-7.57400798797607,3.33430361747742,0.879307389259338,68.6977310180664,301.908508300781,57.2135543823242,2.0
InChI%3D1S%2FC7H8O2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4%2C8-9H%2C1H3,221.61213684082,113.040023803711,202.831619262695,108.572105407715,306.292083740234,0.606096863746643,37.8290901184082,0.0636179223656654,0.390879392623901,8.74565601348877,0.371166080236435,-34.6232643127441,19.2583446502686,124.211532592773,13.6030607223511,0.238082319498062,-8.30615425109863,8.73246765136719,0.628833949565887,74.1629791259766,210.440628051758,67.878044128418,0.0
InChI%3D1S%2FC2H6O3P%2Fc1-4-6%283%295-2%2Fh1-2H3%2Fq%2B1,,,,,,,,,,16.9592418670654,,,13.5567579269409,,,,,,,,,,3.0
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%29,216.908325195312,130.091796875,186.197006225586,86.816520690918,297.869567871094,0.53659063577652,45.1418685913086,0.0671865120530128,0.419312238693237,7.51724195480347,0.30962797999382,-38.7503852844238,17.9247589111328,107.440948486328,14.6283826828003,0.254016548395157,-9.451189994812,8.26608753204346,0.690371990203857,75.2672119140625,239.559173583984,64.6103820800781,1.0
InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,270.430633544922,114.8642578125,232.095260620117,155.566360473633,330.6767578125,0.602383434772491,44.2566108703613,0.0451793074607849,0.459469020366669,12.55006980896,0.147852927446365,-37.9829406738281,19.2719306945801,56.9669723510742,13.5300512313843,0.244436547160149,-8.19646072387695,6.72685194015503,0.852147102355957,104.195533752441,328.327911376953,89.4251174926758,2.0
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,272.312133789062,204.054977416992,256.896179199219,68.2571640014648,449.399322509766,0.539281904697418,97.205078125,0.0449541173875332,0.381714940071106,12.4452772140503,0.139400258660316,-91.702163696289,33.1967239379883,66.4057006835938,12.8166828155518,0.230868622660637,-12.4718265533447,7.57921409606934,0.860599756240845,129.720550537109,409.96142578125,122.376892089844,0.0
InChI%3D1S%2FC6H12N2O4%2Fc1-4%289%292-7-3-5%2810%296%2811%298-12%2Fh5-7%2C10-11H%2C2-3H2%2C1H3,226.408721923828,190.300277709961,349.863220214844,36.1084442138672,643.929016113281,0.83958637714386,79.2998428344727,0.0354656092822552,0.250213623046875,15.694483757019,0.263939410448074,-122.539878845215,23.9695167541504,109.985931396484,6.7338809967041,0.138611242175102,-16.875150680542,0.0261548198759556,0.736060559749603,94.3465576171875,306.723083496094,145.791152954102,4.0
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%2C1H3,318.274078369141,127.566017150879,350.794128417969,190.708053588867,491.394378662109,0.78681606054306,56.8740425109863,0.0423253886401653,0.351813137531281,19.3361053466797,0.154457256197929,-62.6852226257324,32.5058937072754,68.8632354736328,6.95335149765015,0.191071271896362,-10.4454526901245,4.02399730682373,0.84554272890091,141.899337768555,376.976837158203,156.398086547852,3.0
InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,177.871078491211,114.26392364502,190.52978515625,63.6071624755859,312.925628662109,0.6521977186203,33.3804931640625,0.08455840498209,0.32166463136673,7.01282787322998,0.581208348274231,-35.7561111450195,13.5111722946167,169.791305541992,11.5607318878174,0.249284565448761,-9.5833511352539,2.28918170928955,0.418791621923447,51.9623718261719,122.343696594238,55.6604232788086,2.0
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%29,393.578247070312,324.998992919922,594.591369628906,68.5792541503906,1085.57775878906,0.827456474304199,233.536865234375,0.0402114205062389,0.221331477165222,17.4040699005127,0.136676803231239,-352.811676025391,30.115930557251,98.2128372192383,5.16237735748291,0.155670285224915,-27.0980529785156,1.43441677093506,0.863323211669922,282.816345214844,620.364379882812,427.259796142578,4.0
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%2C1H3,398.905944824219,202.950546264648,571.924743652344,195.95539855957,862.901672363281,0.950267612934113,122.147109985352,0.0355155877768993,0.239826425909996,28.3665542602539,0.0137340426445007,-175.126373291016,50.4314460754395,8.26592254638672,1.31135702133179,0.0527256280183792,-12.7722368240356,0.296808838844299,0.9862659573555,240.084136962891,593.590576171875,344.216613769531,1.0
InChI%3D1S%2FC12H10N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,246.414779663086,184.449096679688,197.4609375,61.965690612793,345.266571044922,0.458290785551071,79.4724502563477,0.0361512824892998,0.187132000923157,12.2520704269409,0.0,-63.6841049194336,29.9879302978516,0.0,4.02338933944702,0.10720743983984,-6.11884832382202,0.259607762098312,1.0,106.171226501465,430.863861083984,85.0787887573242,2.0
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,188.298690795898,397.885864257812,175.191497802734,-209.587158203125,545.381103515625,0.298867464065552,233.234527587891,0.0251672901213169,0.137276440858841,6.8928279876709,0.0,-216.999420166016,36.8671722412109,0.0,9.05314922332764,0.131352126598358,-27.1058006286621,2.46611571311951,1.0,110.377777099609,586.184509277344,102.694541931152,0.0
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,134.400207519531,164.925689697266,63.2003135681152,-30.5254821777344,140.754913330078,0.211142137646675,49.3665351867676,0.0252279248088598,0.359306991100311,7.39924192428589,0.0,-23.2141036987305,15.4007577896118,0.0,26.5131645202637,0.142974570393562,-7.83197593688965,0.346219509840012,1.0,40.2294654846191,299.325897216797,18.9174919128418,0.0
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%29,329.881500244141,113.659645080566,395.647888183594,216.22184753418,531.967163085938,0.89202070236206,50.4127311706543,0.0440715551376343,0.244077041745186,19.9045181274414,0.0929640978574753,-60.4631996154785,37.5154800415039,41.2334022521973,5.97377824783325,0.156769096851349,-6.97454786300659,3.77671027183533,0.907035887241364,146.316009521484,402.307739257812,175.486114501953,3.0
InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,206.507125854492,155.714996337891,301.083312988281,50.7921257019043,528.112731933594,0.831211864948273,56.4034194946289,0.0945341736078262,0.190814688801765,8.53924179077148,0.429888159036636,-82.2350769042969,15.8807582855225,155.714996337891,10.3182401657104,0.129911124706268,-14.9134101867676,5.39718437194824,0.570111870765686,74.8014526367188,206.507125854492,109.059043884277,6.0
InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,168.943435668945,158.844055175781,32.9680709838867,10.0993700027466,63.9653244018555,0.10057757794857,52.0670967102051,0.0229664724320173,0.561984598636627,4.56962108612061,0.0,-10.16051197052,8.57037925720215,0.0,52.6127510070801,0.394191086292267,-5.19283866882324,10.9439945220947,1.0,55.3775444030762,327.787506103516,10.8065214157104,0.0
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,172.385375976562,151.507949829102,38.0868453979492,20.877420425415,71.5610275268555,0.117590703070164,49.0724143981934,0.0275636222213507,0.631549954414368,3.69962096214294,0.0,-10.8420648574829,7.70037889480591,0.0,52.8239517211914,0.369666755199432,-5.56954145431519,10.6474771499634,1.0,55.83447265625,323.893341064453,12.3360748291016,0.0
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,167.729370117188,91.3268814086914,62.1519355773926,76.4024887084961,95.9930114746094,0.239916756749153,23.6588001251221,0.0399861261248589,0.16666667163372,6.559241771698,0.0,-8.76674270629883,14.5607576370239,0.0,2.26430296897888,0.16666667163372,-1.46112382411957,5.40515375137329,1.0,43.451343536377,259.056243896484,16.1008472442627,0.0
InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,219.441558837891,93.5151748657227,148.319030761719,125.926383972168,211.525299072266,0.473928242921829,29.2662029266357,0.0496351160109043,0.464630216360092,11.6196556091309,0.370862305164337,-19.7808246612549,15.7383441925049,116.063858032227,14.7141408920288,0.398696184158325,-7.41168260574341,13.8800716400146,0.629137694835663,68.6757125854492,196.892868041992,46.4174385070801,2.0
InChI%3D1S%2FC5H12N2O3%2Fc1-5%289%294-7%286-10%292-3-8%2Fh5%2C8-9H%2C2-4H2%2C1H3,255.484848022461,112.34992980957,283.966400146484,143.134918212891,408.841156005859,0.771994411945343,41.3262138366699,0.047697763890028,0.354784846305847,14.7364835739136,0.281194418668747,-45.9332733154297,21.4075164794922,103.433082580566,11.9023580551147,0.189088404178619,-11.1938896179199,2.75242900848389,0.718805611133575,93.9762115478516,264.401702880859,104.45272064209,3.0
InChI%3D1S%2FC20H19NO3%2Fc1-20%282%2910-9-13-15%2824-20%2911-16%2823-4%2917-18%2813%2921%283%2914-8-6-5-7-12%2814%2919%2817%2922%2Fh5-11H%2C1-4H3,,,,,,,,,,27.5409336090088,,,51.3750686645508,,,,,,,,,,2.0
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,173.686676025391,77.6002044677734,109.684020996094,96.0864791870117,158.688949584961,0.436489254236221,19.4999122619629,0.0724170431494713,0.552041709423065,5.46603488922119,0.3660669028759,-12.3142938613892,8.75596523284912,91.9878158569336,18.142635345459,0.346942931413651,-5.43168306350708,8.03581714630127,0.633933067321777,43.6451835632324,159.299072265625,27.5621566772461,2.0
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,31.6687927246094,337.448944091797,23.8656177520752,-305.780151367188,278.167297363281,0.0646558403968811,124.558387756348,0.0107759730890393,0.16666667163372,2.51999998092651,0.0,-93.8672637939453,23.6399993896484,0.0,9.38847541809082,0.16666667163372,-15.6445436477661,0.74952620267868,1.0,11.6895122528076,369.117736816406,8.80922222137451,0.0
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,150.031967163086,198.113418579102,60.3033332824707,-48.0814552307129,139.932357788086,0.173213079571724,68.9722671508789,0.028698293492198,0.324440598487854,5.21282815933228,0.0,-27.7224788665771,17.5871715545654,0.0,23.0271263122559,0.180951297283173,-7.11548566818237,0.887745141983032,1.0,52.2329330444336,348.145385742188,20.994327545166,0.0
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,46.9842834472656,197.000045776367,31.3779335021973,-150.015762329102,162.942230224609,0.128606349229813,48.0649261474609,0.0643031746149063,0.25,4.81199979782104,0.19257090985775,-32.0996284484863,5.7480001449585,46.9842834472656,11.8549556732178,0.5,-8.02490711212158,18.4289093017578,0.807429075241089,11.4634294509888,197.000045776367,7.6557240486145,0.0
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%2C1-6H3,502.914886474609,141.01416015625,761.460327148438,361.900726318359,974.968994140625,1.18252205848694,90.8031158447266,0.0304067470133305,0.205830737948418,37.8566246032715,0.116722002625465,-137.484436035156,61.661376953125,75.1606903076172,3.29434609413147,0.170805588364601,-14.4748401641846,1.34827291965485,0.883278012275696,323.841522216797,568.768371582031,490.326416015625,2.0
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%2C1-2H3,365.273895263672,236.259780883789,494.572479248047,129.014114379883,814.462829589844,0.82218587398529,142.118225097656,0.0401954390108585,0.266177982091904,21.8641395568848,0.192102178931236,-192.4248046875,46.6198616027832,115.555931091309,9.74845409393311,0.160849094390869,-19.5238800048828,3.48714518547058,0.807897806167603,219.724548339844,485.977752685547,297.502014160156,0.0
InChI%3D1S%2FC5H3Cl3O3%2Fc6-2-1%283%287%298%294%289%2911-5%282%2910%2Fh3-4%2C9H,95.7914123535156,264.361633300781,124.661445617676,-168.570205688477,468.697509765625,0.346134632825851,95.2106399536133,0.0442750826478004,0.279274672269821,7.4136209487915,0.400745958089828,-123.905639648438,19.7463798522949,144.329879760742,7.27738475799561,0.2411278039217,-18.1691455841064,2.09294772148132,0.599254012107849,34.499568939209,215.823165893555,44.8971977233887,3.0
InChI%3D1S%2FC8H8N2O2%2Fc1-10%289-12%298%2811%297-5-3-2-4-6-7%2Fh2-6H%2C1H3,211.221939086914,176.839385986328,165.740280151367,34.3825454711914,304.501495361328,0.427098155021667,68.6245269775391,0.0287913251668215,0.347589910030365,11.3216562271118,0.110395468771458,-53.8478584289551,23.2183437347412,42.8402137756348,13.9179468154907,0.325604110956192,-9.43746280670166,0.911343097686768,0.8896045088768,81.9670639038086,345.221130371094,64.3173904418945,2.0
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%2C1-2H3,255.257125854492,67.0354843139648,146.311584472656,188.221633911133,184.73583984375,0.453971266746521,21.6050415039062,0.0249621979892254,0.527802407741547,16.2628974914551,0.142618507146835,-12.3838567733765,22.4571018218994,45.9648857116699,24.2603797912598,0.214147835969925,-4.89550304412842,1.3671361207962,0.857381522655487,82.2674789428711,276.327728271484,47.1551399230957,1.0
InChI%3D1S%2FC10H9N3O3%2Fc1-6-5-7%282%2912-10%2811-6%298-3-4-9%2816-8%2913%2814%2915%2Fh3-5H%2C1-2H3,,,,,,,,,,15.6508626937866,,,29.3071365356445,,,,,,,,,,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%2C1-6H3,128.72819519043,316.628570556641,161.424026489258,-187.900360107422,558.473449707031,0.362460047006607,141.012664794922,0.0104197226464748,0.130952432751656,12.778862953186,0.0,-176.828643798828,38.8611373901367,0.0,6.11284399032593,0.19543331861496,-19.8207740783691,0.0,1.0,57.3299713134766,445.356750488281,71.8912811279297,0.0
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,254.985168457031,201.480575561523,181.406143188477,53.5045967102051,324.7470703125,0.397414565086365,91.9689865112305,0.020087867975235,0.370579421520233,21.1248989105225,0.0,-65.4302291870117,32.4951019287109,0.0,0.0,0.136465519666672,-7.53557968139648,0.0514998771250248,1.0,116.391998291016,456.465759277344,82.8056945800781,1.0
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%2C1H3,427.282257080078,137.695068359375,417.109680175781,289.587188720703,551.526550292969,0.738276839256287,77.7945938110352,0.0298146866261959,0.300791144371033,18.1076908111572,0.114921160042286,-75.9424896240234,31.1723098754883,64.927848815918,11.2731065750122,0.168137207627296,-14.7431230545044,0.660961091518402,0.885078847408295,241.40478515625,500.049468994141,235.657516479492,3.0
InChI%3D1S%2FC13H16N4O6%2Fc18-13-16%2814-7-10-1-2-12%2822-10%2917%2819%2920%299-11%2823-13%298-15-3-5-21-6-4-15%2Fh1-2%2C7%2C11H%2C3-6%2C8-9H2,,,,,,,,,,29.4133129119873,,,42.7606887817383,,,,,,,,,,6.0
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,203.124649047852,157.400497436523,97.247787475586,45.7241477966309,172.604721069336,0.269739270210266,56.7468376159668,0.0334029495716095,0.20497927069664,8.74565601348877,0.0,-27.1680698394775,19.4143447875977,0.0,5.12482595443726,0.130218967795372,-3.68759107589722,2.06546926498413,1.0,73.2315444946289,360.525146484375,35.0602722167969,0.0
InChI%3D1S%2FC5H12N2S%2Fc1-3-6-5%288%297-4-2%2Fh3-4H2%2C1-2H3%2C%28H2%2C6%2C7%2C8%29,300.080291748047,152.094284057617,223.829711914062,147.985992431641,337.276763916016,0.495007306337357,68.7731704711914,0.0357595048844814,0.35941955447197,17.3784847259521,0.0373875424265862,-51.2978668212891,21.9015159606934,16.9056949615479,2.46648669242859,0.177689522504807,-6.33654499053955,2.80522418022156,0.962612450122833,135.688674926758,435.268859863281,101.210105895996,2.0
InChI%3D1S%2FC3H7N3O2%2Fc1-2-6%285-8%293%284%297%2Fh2H2%2C1H3%2C%28H2%2C4%2C7%29,165.073837280273,123.254867553711,144.23014831543,41.8189735412598,251.921768188477,0.500228226184845,35.537914276123,0.0403430350124836,0.382809549570084,9.27044868469238,0.330713599920273,-31.0505828857422,14.8515510559082,95.3542251586914,13.4966535568237,0.267099261283875,-7.93160963058472,1.04998886585236,0.669286370277405,47.5955276489258,192.974487304688,41.585693359375,3.0
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%29,421.289428710938,139.63102722168,646.845397949219,281.658416748047,861.234069824219,1.15318560600281,78.3218994140625,0.0440642088651657,0.227035135030746,25.3321056365967,0.174644291400909,-120.254997253418,42.4458961486816,97.9615631103516,0.038794219493866,0.0847240909934044,-15.1502771377563,0.78531926870346,0.82535570859909,236.309860229492,462.958892822266,362.828826904297,4.0
InChI%3D1S%2FC4H10N2O2%2Fc1-6%285-8%293-2-4-7%2Fh7H%2C2-4H2%2C1H3,258.730407714844,84.3083953857422,182.798965454102,174.422012329102,242.364776611328,0.532881319522858,28.9210510253906,0.0498956851661205,0.560007393360138,12.55006980896,0.217033758759499,-20.433385848999,17.5119304656982,74.4510040283203,19.8397769927979,0.296840280294418,-6.97459077835083,11.5836849212646,0.782966256141663,88.7545700073242,268.587799072266,62.7071380615234,2.0
InChI%3D1S%2FC6H14NO4P%2Fc1-9-12%288%2C10-2%297-3-5-11-6-4-7%2Fh3-6H2%2C1-2H3,332.791442871094,63.888801574707,468.776031494141,268.902648925781,558.77099609375,1.1817479133606,25.3434257507324,0.044694546610117,0.268623769283295,31.4708976745605,0.162725180387497,-35.6992073059082,27.833101272583,64.5498657226562,5.85997676849365,0.276905447244644,-7.47503614425659,0.183051079511642,0.837274849414825,132.011795043945,332.13037109375,185.954193115234,5.0
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%29,322.842956542969,85.9029235839844,359.873291015625,236.940032958984,455.629364013672,0.880432844161987,35.1124649047852,0.0358944348990917,0.339600324630737,20.094898223877,0.124682538211346,-39.1398963928223,25.821102142334,50.9634704589844,3.81054401397705,0.258689552545547,-6.69515705108643,1.36675357818604,0.875317454338074,131.960723876953,357.782409667969,147.096725463867,3.0
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%29,289.960296630859,131.612838745117,393.205108642578,158.347457885742,571.680725097656,0.932709157466888,55.4844398498535,0.0563764087855816,0.255200922489166,15.694483757019,0.254185259342194,-75.2405242919922,27.6455154418945,107.157669067383,2.73270511627197,0.162802949547768,-10.4360294342041,3.85724353790283,0.745814740657806,122.239471435547,314.415466308594,165.764709472656,3.0
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%2C1-3H3,304.247497558594,191.713226318359,380.44970703125,112.534278869629,620.1796875,0.767096400260925,95.0822372436523,0.0421389415860176,0.237717106938362,26.9053115844727,0.0498057343065739,-118.896644592285,38.1946868896484,24.7016887664795,0.917176425457,0.280326962471008,-13.2765092849731,5.84297275543213,0.950194239616394,150.894821166992,471.259033203125,188.688110351562,4.0
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%29,452.794036865234,187.473419189453,736.231384277344,265.320617675781,1041.05822753906,1.14988088607788,120.033134460449,0.0375216826796532,0.2025196403265,26.9245548248291,0.14278082549572,-195.170761108398,52.275447845459,91.4179153442383,0.686335980892181,0.179089859127998,-15.9686803817749,0.304135262966156,0.857219159603119,289.909301757812,548.849548339844,471.384979248047,2.0
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,293.715972900391,195.249526977539,309.524475097656,98.4664459228516,515.282775878906,0.633019030094147,95.4702835083008,0.0494238883256912,0.286995559930801,14.078483581543,0.115649610757828,-100.60871887207,34.2215156555176,56.5486679077148,5.61260414123535,0.117761731147766,-12.1833782196045,3.5690290927887,0.884350419044495,143.616973876953,432.416839599609,151.346786499023,2.0
InChI%3D1S%2FC10H10O3%2Fc1-2-8%2811%297-3-4-9-10%285-7%2913-6-12-9%2Fh2-5%2C8%2C11H%2C1%2C6H2,273.705627441406,150.8857421875,353.432495117188,122.819892883301,548.269287109375,0.832406222820282,64.0647811889648,0.0569613389670849,0.297167658805847,14.7640695571899,0.240979373455048,-82.7260131835938,26.6739292144775,102.317764282227,8.50531196594238,0.163438007235527,-13.5842571258545,3.30825901031494,0.759020626544952,116.213050842285,322.273620605469,150.064376831055,1.0
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,174.165771484375,75.1967010498047,71.4929809570312,98.9690704345703,102.360336303711,0.286703050136566,18.7512359619141,0.0442636981606483,0.643164932727814,6.78603506088257,0.109606929123402,-7.69716024398804,13.2339649200439,27.3318557739258,17.5788917541504,0.203332528471947,-2.37163615226746,5.73062038421631,0.890393078327179,43.4304084777832,222.030624389648,17.8276672363281,1.0
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,211.46028137207,285.239501953125,110.051208496094,-73.7792205810547,258.499664306641,0.221564844250679,141.67839050293,0.0316589921712875,0.243461221456528,8.90844917297363,0.0,-73.7343139648438,19.6915512084961,0.0,7.62684917449951,0.24844266474247,-8.63270950317383,14.0168571472168,1.0,105.032272338867,496.699768066406,54.662410736084,0.0
InChI%3D1S%2FCHBr3%2Fc2-1%283%294%2Fh1H,54.4006690979004,244.330307006836,16.1867218017578,-189.929626464844,88.8863220214844,0.0541849508881569,72.9890289306641,0.0237243063747883,0.333333343267441,4.96320676803589,0.0629539489746094,-21.7176208496094,11.57679271698,18.8062934875488,23.8058109283447,0.701427280902863,-7.23920726776123,13.1912479400635,0.93704605102539,16.2511653900146,279.924682617188,4.8354754447937,0.0
InChI%3D1S%2FC3H6O3S%2Fc4-7%285%293-1-2-6-7%2Fh1-3H2,182.9580078125,154.966674804688,124.288986206055,27.9913368225098,229.562591552734,0.367800831794739,52.3670654296875,0.0430897697806358,0.397013247013092,14.9512424468994,0.149920895695686,-35.5745506286621,14.5867576599121,50.6619682312012,9.12433433532715,0.394151657819748,-8.706618309021,10.9099311828613,0.850079119205475,61.8260269165039,287.262725830078,42.000316619873,3.0
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%29,226.967208862305,167.414001464844,335.6611328125,59.5532073974609,583.249206542969,0.851108372211456,66.0249328613281,0.0759759396314621,0.241906017065048,9.70365619659424,0.562346518039703,-97.6440811157227,24.3823432922363,221.778900146484,6.76520299911499,0.191587507724762,-17.1110591888428,2.98848366737366,0.437653481960297,89.511604309082,172.602310180664,132.378448486328,2.0
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InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,237.099197387695,232.720993041992,201.530029296875,4.37821006774902,399.338653564453,0.428951412439346,109.337020874023,0.0338557995855808,0.30444672703743,12.55006980896,0.0187439303845167,-92.9344940185547,30.7899303436279,8.80627727508545,2.68104219436646,0.157541796565056,-7.87028837203979,2.15033602714539,0.981256067752838,111.393997192383,461.013916015625,94.6828842163086,1.0
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InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,89.167106628418,162.364181518555,25.2913513183594,-73.1970825195312,71.3443145751953,0.100549526512623,40.839672088623,0.0166717935353518,0.5,6.95282793045044,0.0,-11.5837621688843,12.2871723175049,0.0,40.5910453796387,0.168603703379631,-5.79188108444214,0.281025022268295,1.0,22.428316116333,251.531295776367,6.36156606674194,0.0
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,97.244270324707,183.904647827148,49.4685668945312,-86.6603775024414,143.021636962891,0.175951480865479,51.70458984375,0.018677981570363,0.336679548025131,6.72603511810303,0.0,-26.3023414611816,15.1539649963379,0.0,22.1470375061035,0.192337721586227,-8.77112007141113,0.0,1.0,27.3401203155518,281.14892578125,13.908034324646,0.0
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InChI%3D1S%2FC4H9N3O2%2Fc1-2-3-7%286-9%294%285%298%2Fh2-3H2%2C1H3%2C%28H2%2C5%2C8%29,238.432739257812,135.728637695312,221.337463378906,102.704109191895,347.334564208984,0.591556131839752,50.7844123840332,0.053753424435854,0.360305935144424,11.4568634033203,0.277525216341019,-47.1432456970215,17.9451370239258,103.839218139648,10.3739757537842,0.251407712697983,-9.1321496963501,3.11513471603394,0.722474753856659,89.2123260498047,270.322174072266,82.815933227539,3.0
InChI%3D1S%2FC11H12N2O%2Fc1-9-8-11%2814%2913%2812%289%292%2910-6-4-3-5-7-10%2Fh3-8H%2C1-2H3,307.203735351562,111.71817779541,297.916137695312,195.485565185547,406.256774902344,0.711149573326111,46.8011932373047,0.0335280559957027,0.287227511405945,18.9028987884521,0.0956518426537514,-45.3862648010254,31.6971015930176,40.0706558227539,10.6666078567505,0.229376956820488,-6.07001399993896,0.59872841835022,0.904348134994507,128.694381713867,378.851257324219,124.803604125977,3.0
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%29,439.136993408203,326.706665039062,1026.50720214844,112.430313110352,1790.20227050781,1.34036135673523,250.206237792969,0.0369146801531315,0.168481737375259,31.8037605285645,0.117534220218658,-584.871032714844,54.5802383422852,90.0128402709961,6.40075731277466,0.0937473028898239,-34.5457916259766,0.271678596735001,0.882465779781342,336.310272216797,675.830810546875,786.14404296875,6.0
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,333.507843017578,234.20426940918,411.788665771484,99.303565979004,700.965270996094,0.725347638130188,132.960601806641,0.0512103401124477,0.232068702578545,14.7364835739136,0.152395829558372,-164.169052124023,39.163516998291,86.516960144043,12.1738758087158,0.166679427027702,-15.5129413604736,5.67691659927368,0.847604155540466,189.336441040039,481.195159912109,233.777404785156,3.0
InChI%3D1S%2FC8H10O%2Fc1-7%289%298-5-3-2-4-6-8%2Fh2-7%2C9H%2C1H3,244.619125366211,112.584907531738,181.113922119141,132.034225463867,264.470825195312,0.507032155990601,40.2157821655273,0.0434662252664566,0.524178326129913,10.9320697784424,0.12928207218647,-29.7754230499268,21.5499305725098,46.1800765991211,12.4947395324707,0.284417122602463,-4.95755767822266,6.35480833053589,0.870717942714691,87.3789367675781,311.023956298828,64.6946258544922,1.0
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%2C1H3,359.034393310547,192.344039916992,686.70849609375,166.690353393555,1054.59606933594,1.24543952941895,106.054359436035,0.0367029048502445,0.182227268815041,24.8848972320557,0.289010941982269,-202.845260620117,44.0671005249023,159.354400634766,1.39600932598114,0.145022705197334,-26.1403789520264,0.460637629032135,0.710989058017731,197.963821411133,392.024017333984,378.636260986328,3.0
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,55.8829116821289,234.852874755859,18.9705429077148,-178.969955444336,98.6959228515625,0.0652501136064529,68.2801284790039,0.0297142062336206,0.36738058924675,3.22320699691772,0.0757184252142906,-23.1790218353271,9.83679294586182,22.0140552520752,24.3019962310791,0.710292398929596,-7.61916828155518,15.6364164352417,0.924281597137451,16.2471618652344,268.721710205078,5.51541566848755,0.0
InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,,,,,,,,,,13.8976564407349,,,26.660343170166,,,,,,,,,,5.0
InChI%3D1S%2FC3H9O3P%2Fc1-5-7%283%2C4%296-2%2Fh1-3H3,268.366149902344,67.5233917236328,233.96305847168,200.842758178711,292.830322265625,0.696547627449036,22.68039894104,0.0387959443032742,0.354584604501724,22.1088638305664,0.206932812929153,-19.7728958129883,17.3171367645264,69.5065689086914,5.62467908859253,0.359123289585114,-6.34976243972778,0.71220588684082,0.793067157268524,90.1413803100586,266.382965087891,78.5857467651367,3.0
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,53.8984069824219,231.355255126953,19.4246025085449,-177.456848144531,102.80339050293,0.0680958852171898,65.9949340820312,0.0306878555566072,0.333333343267441,2.35320711135864,0.0725431963801384,-23.7841053009033,8.96679306030273,20.6932125091553,22.7199974060059,0.712559044361115,-7.92803478240967,14.745135307312,0.927456796169281,15.3747186660767,264.560455322266,5.54093885421753,0.0
InChI%3D1S%2FC11H24N2O%2Fc1-3-4-5-6-7-8-9-10-11-13%282%2912-14%2Fh3-11H2%2C1-2H3,445.742126464844,329.732086181641,344.887176513672,116.010032653809,600.013061523438,0.444743573665619,255.69873046875,0.0168210044503212,0.214513570070267,27.8549671173096,0.0,-197.843566894531,38.3650321960449,0.0,0.751835584640503,0.0580920092761517,-15.3060646057129,0.976686835289001,1.0,345.661529541016,775.474243164062,267.451110839844,1.0
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%29,512.734436035156,186.979766845703,1384.94177246094,325.754699707031,1889.99096679688,1.97929632663727,130.832412719727,0.0523356832563877,0.133460089564323,27.405725479126,0.308355450630188,-353.390075683594,46.8122749328613,215.760696411133,2.02202129364014,0.101959869265556,-37.3218231201172,0.477768540382385,0.691644549369812,358.767608642578,483.953552246094,969.0634765625,9.0
InChI%3D1S%2FC4H8N2OS%2Fc7-5-6-1-3-8-4-2-6%2Fh1-4H2,206.951538085938,68.9289855957031,87.1027069091797,138.022537231445,116.11385345459,0.315726190805435,19.0161647796631,0.0402603559195995,0.838823616504669,8.47524166107178,0.101887002587318,-8.00361061096191,11.8427581787109,28.1086387634277,23.5781898498535,0.210752800107002,-3.34959769248962,6.21948623657227,0.898113012313843,57.0938949584961,247.771881103516,24.0299396514893,1.0
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,294.518951416016,249.415374755859,425.659301757812,45.1035690307617,786.131774902344,0.782556414604187,135.665588378906,0.0310186706483364,0.155511260032654,26.5036907196045,0.287110179662704,-196.073348999023,39.8963088989258,156.169082641602,2.59696483612061,0.165305271744728,-20.8145389556885,0.166182994842529,0.712889850139618,160.198959350586,387.765228271484,231.530700683594,5.0
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%29,626.09912109375,685.900207519531,3591.89721679688,-59.801097869873,7526.8701171875,2.73772788047791,899.900634765625,0.0557093694806099,0.0604786351323128,62.2617950439453,0.267254054546356,-5162.681640625,109.542205810547,350.637145996094,1.02997303009033,0.0517889857292175,-171.93962097168,0.0104127936065197,0.732745945453644,821.441650390625,961.362182617188,4712.56689453125,20.0
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,260.566711425781,48.799243927002,166.104370117188,211.767456054688,197.212600708008,0.536918759346008,15.0968236923218,0.0442416183650494,0.471505552530289,12.2520704269409,0.076923668384552,-9.62382507324219,15.9079303741455,23.7975635528564,4.8187837600708,0.193905726075172,-2.49385213851929,4.43972778320312,0.923076331615448,80.610466003418,285.568389892578,51.387035369873,2.0
InChI%3D1S%2FC4H10N2O%2Fc1-3-6%284-2%295-7%2Fh3-4H2%2C1-2H3,258.490112304688,66.305046081543,101.908798217773,192.18505859375,128.049331665039,0.313763290643692,21.5355587005615,0.0245441403239965,0.414612054824829,12.55006980896,0.0,-8.49031639099121,16.7099304199219,0.0,2.40563249588013,0.113325379788876,-2.52312660217285,2.47189164161682,1.0,83.9563369750977,324.795166015625,33.0994834899902,1.0
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,11.1328229904175,258.532135009766,4.71488237380981,-247.399307250977,114.20630645752,0.0174842234700918,69.7170562744141,0.00874211173504591,0.25,1.67999994754791,0.041283905506134,-29.5259990692139,12.2399997711182,11.1328229904175,16.0765762329102,0.5,-7.38149976730347,2.35864877700806,0.958716094493866,3.00213217735291,258.532135009766,1.27143847942352,0.0
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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%29,237.813095092773,243.85221862793,351.756042480469,-6.03912305831909,712.444702148438,0.730291426181793,117.45516204834,0.0349633805453777,0.235716879367828,14.9608631134033,0.308151364326477,-173.731231689453,31.6191368103027,148.425827026367,4.53124046325684,0.192733287811279,-22.7803134918213,0.794017434120178,0.691848635673523,114.546325683594,333.239501953125,169.428695678711,3.0
InChI%3D1S%2FC6H10N2O%2Fc1-3-5-8%287-9%296-4-2%2Fh3-4H%2C1-2%2C5-6H2,249.380935668945,131.440124511719,159.452835083008,117.940811157227,243.494934082031,0.418708026409149,50.0551643371582,0.0332502201199532,0.243063971400261,12.55006980896,0.0,-32.0050048828125,20.2299308776855,0.0,0.515435397624969,0.0909933969378471,-5.55427932739258,1.63653671741486,1.0,94.9695129394531,380.821044921875,60.7229957580566,1.0
InChI%3D1S%2FC4H10N2O2%2Fc1-4%287%293-6%282%295-8%2Fh4%2C7H%2C3H2%2C1-2H3,272.490295410156,80.8130722045898,205.67643737793,191.677230834961,266.674377441406,0.582152545452118,28.5515289306641,0.0303708147257566,0.474806219339371,16.787691116333,0.0721614733338356,-21.5507755279541,21.1303081512451,25.4948921203613,7.92385768890381,0.165455833077431,-3.78737950325012,2.87327408790588,0.927838504314423,96.2717361450195,327.808471679688,72.6661758422852,2.0
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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%29,254.457000732422,193.974838256836,256.123443603516,60.4821624755859,451.368621826172,0.571153581142426,86.984489440918,0.0312297139316797,0.259276390075684,16.0432777404785,0.10863795876503,-87.5541534423828,28.3567237854004,48.7167167663574,6.97778272628784,0.276717275381088,-9.91035461425781,1.45329833030701,0.891362071037292,114.10661315918,399.715118408203,114.853904724121,3.0
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,140.624435424805,183.569549560547,41.8850288391113,-42.9451141357422,96.561279296875,0.129197433590889,59.5121383666992,0.0443972088396549,0.5,3.0264139175415,0.0,-17.7257099151611,7.45358610153198,0.0,40.5810012817383,0.500762104988098,-8.86285495758057,26.362642288208,1.0,45.5895919799805,324.193969726562,13.5788745880127,0.0
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InChI%3D1S%2FC4H6O2%2Fc1-3-2-4%285%296-3%2Fh3H%2C2H2%2C1H3,188.632934570312,108.009880065918,116.048263549805,80.6230621337891,182.496673583984,0.391205370426178,32.040355682373,0.029641930013895,0.507070124149323,9.43324184417725,0.305693119764328,-19.7114429473877,12.6447582244873,90.6816711425781,13.386604309082,0.429584622383118,-7.1684045791626,3.39097428321838,0.69430685043335,55.9566078186035,205.961151123047,34.4248847961426,2.0
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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%29,215.961975097656,195.816513061523,297.570983886719,20.1454620361328,567.3837890625,0.722648143768311,80.6330337524414,0.0420353189110756,0.243494555354118,16.0148620605469,0.204097896814346,-111.103118896484,26.2671375274658,84.0431289672852,7.17715406417847,0.160020217299461,-12.2524509429932,3.89751243591309,0.795902073383331,88.9284973144531,327.735382080078,122.533332824707,4.0
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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%29,314.685211181641,417.050659179688,671.352294921875,-102.365440368652,1561.09191894531,0.917478919029236,305.170928955078,0.0326526314020157,0.131987690925598,25.6128978729248,0.0660321563482285,-651.054382324219,53.9291038513184,48.3180961608887,2.13879108428955,0.138939648866653,-37.7440338134766,0.0558709464967251,0.93396782875061,230.266464233398,683.417785644531,491.252532958984,5.0