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

SMILES,THSA,nHBAcc,RNCG,bpol,apol,RNCS,RPCG
InChI%3D1S%2FC4H5Cl%2Fc1-3-4%282%295%2Fh3H%2C1-2H2,356.175018310547,0.0,0.377663969993591,5.88603496551514,12.5539646148682,26.2731113433838,0.187073335051537
InChI%3D1S%2FC3H5Br2Cl%2Fc4-1-3%285%292-6%2Fh3H%2C1-2H2,312.607696533203,0.0,0.3819200694561,8.46603488922119,16.8939647674561,23.1904544830322,0.173232227563858
InChI%3D1S%2FC11H11N5%2Fc1-6-5-13-7-3-4-8-10%289%287%2914-6%2915-11%2812%2916%288%292%2Fh3-5H%2C1-2H3%2C%28H2%2C12%2C15%29,372.134857177734,5.0,0.210286468267441,17.3052768707275,32.1947212219238,7.07911062240601,0.143205851316452
InChI%3D1S%2FC11H14O2%2Fc1-4-5-9-6-7-10%2812-2%2911%288-9%2913-3%2Fh4%2C6-8H%2C1%2C5H2%2C2-3H3,421.044219970703,0.0,0.331758260726929,19.1368980407715,30.2991027832031,4.75239372253418,0.101118057966232
InChI%3D1S%2FC3H6ClNO%2Fc1-5%282%293%284%296%2Fh1-2H3,233.045532226562,2.0,0.448252946138382,9.9172420501709,13.3627576828003,18.8422241210938,0.578370928764343
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-2-1-3-8-4-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,245.324645996094,4.0,0.312163054943085,8.31244945526123,19.3295516967773,8.71224880218506,0.199549213051796
InChI%3D1S%2FC13H14N2%2Fc14-12-5-1-10%282-6-12%299-11-3-7-13%2815%298-4-11%2Fh1-8H%2C9%2C14-15H2,455.231872558594,2.0,0.275504916906357,13.9848976135254,34.4151000976562,5.97211694717407,0.113046564161777
InChI%3D1S%2FC5H4O2%2Fc6-4-5-2-1-3-7-5%2Fh1-4H,,1.0,,7.24682807922363,13.0711717605591,,
InChI%3D1S%2FC14H13N3O3%2Fc1-20-13-8-10%282-3-12%2813%2918%299-16-17-14%2819%2911-4-6-15-7-5-11%2Fh2-9%2C16H%2C1H3%2C%28H%2C17%2C19%29,411.285949707031,6.0,0.198499113321304,19.3636913299561,39.0143089294434,3.27875709533691,0.140928372740746
InChI%3D1S%2FC13H18Cl2N2O2%2Fc14-5-7-17%288-6-15%2911-3-1-10%282-4-11%299-12%2816%2913%2818%2919%2Fh1-4%2C12H%2C5-9%2C16H2%2C%28H%2C18%2C19%29,485.261566162109,4.0,0.185648679733276,22.795726776123,43.046272277832,7.0106463432312,0.155233219265938
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%2C1-4H3,962.00732421875,4.0,0.150228843092918,47.289867401123,70.7861328125,0.0941236317157745,0.141805157065392
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,245.597381591797,1.0,0.838823616504669,8.47524166107178,11.8427581787109,23.8648548126221,0.210752800107002
InChI%3D1S%2FC20H12%2Fc1-2-7-17-15%284-1%2912-16-9-8-13-5-3-6-14-10-11-18%2817%2920%2816%2919%2813%2914%2Fh1-12H,474.328704833984,0.0,0.0818469971418381,13.118483543396,43.2015151977539,1.09136652946472,0.0842571407556534
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,291.095306396484,1.0,0.643164932727814,6.78603506088257,13.2339649200439,17.8062038421631,0.203332528471947
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-7%282%298%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,308.165588378906,1.0,0.487739443778992,11.3652772903442,22.5147228240967,9.19367218017578,0.200294524431229
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%2C1H3,666.55712890625,1.0,0.239826425909996,28.3665542602539,50.4314460754395,1.22939717769623,0.0527256280183792
InChI%3D1S%2FC24H29ClO4%2Fc1-12%2826%2924%2829-13%282%2927%298-6-16-14-10-20%2825%2919-11-21%2828%2915-9-18%2815%2923%2819%2C4%2917%2814%295-7-22%2816%2C24%293%2Fh10-11%2C14-18H%2C5-9H2%2C1-4H3,539.187316894531,4.0,0.170813784003258,36.9130020141602,66.9649963378906,0.583749890327454,0.147010937333107
InChI%3D1S%2FC7H16O2%2Fc1-6%288%295-9-7%282%2C3%294%2Fh6%2C8H%2C5H2%2C1-4H3,309.319915771484,2.0,0.429684996604919,19.4073123931885,24.5926876068115,13.6197156906128,0.23135744035244
InChI%3D1S%2FC2H3ClO%2Fc3-1-2-4%2Fh2H%2C1H2,198.995910644531,1.0,0.644758880138397,4.65762090682983,8.50237941741943,34.9428901672363,0.300661385059357
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,288.551483154297,0.0,0.225695297122002,3.19320702552795,15.0867929458618,12.4867143630981,0.500237584114075
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%29,556.583984375,6.0,0.168481737375259,31.8037605285645,54.5802383422852,8.95338249206543,0.0937473028898239
InChI%3D1S%2FC2H6N2O%2Fc1-2%285%294-3%2Fh3H2%2C1H3%2C%28H%2C4%2C5%29,200.367797851562,3.0,0.45930016040802,5.89924192428589,10.5227575302124,15.8010597229004,0.289791762828827
InChI%3D1S%2FC8H11N%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5H%2C9H2%2C1-2H3,305.993927001953,1.0,0.487908631563187,11.3652772903442,22.5147228240967,9.55611324310303,0.200358912348747
InChI%3D1S%2FC39H59Cl2NO2%2Fc1-27%282%297-6-8-28%283%2934-15-16-35-33-14-11-30-26-32%2817-19-38%2830%2C4%2936%2833%2918-20-39%2834%2C35%295%2944-37%2843%2925-29-9-12-31%2813-10-29%2942%2823-21-40%2924-22-41%2Fh9-13%2C27-28%2C32-36H%2C6-8%2C14-26H2%2C1-5H3,1320.76196289062,3.0,0.121911883354187,66.9135894775391,113.044410705566,0.788124024868011,0.104098469018936
InChI%3D1S%2FC10H12O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh4-6H%2C2-3%2C7H2%2C1H3,392.678375244141,0.0,0.338667839765549,16.9504833221436,27.2055168151855,8.71896743774414,0.170934543013573
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%2C17H2,434.787658691406,3.0,0.228440493345261,11.4884490966797,38.1115493774414,4.50784540176392,0.148967191576958
InChI%3D1S%2FC7H10N2O%2Fc1-10-7-3-2-5%288%294-6%287%299%2Fh2-4H%2C8-9H2%2C1H3,320.871856689453,2.0,0.332431435585022,11.5280704498291,21.9899291992188,5.43421316146851,0.118950508534908
InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,333.254058837891,0.0,0.243461221456528,8.90844917297363,19.6915512084961,9.4919605255127,0.24844266474247
InChI%3D1S%2FC3H9O4P%2Fc1-5-8%284%2C6-2%297-3%2Fh1-3H3,231.758499145508,4.0,0.265187621116638,24.0248622894287,18.1191368103027,3.83653903007507,0.419031977653503
InChI%3D1S%2FC6H13NO3S%2Fc8-11%289%2C10%297-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2%2C%28H%2C8%2C9%2C10%29,290.307495117188,4.0,0.25900411605835,21.3476905822754,25.6343097686768,7.98836278915405,0.316032499074936
InChI%3D1S%2FC8H12%2Fc1-2-8-6-4-3-5-7-8%2Fh2-4%2C8H%2C1%2C5-7H2,367.39501953125,0.0,0.208656489849091,13.118483543396,22.0815162658691,8.63554668426514,0.116024285554886
InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,506.709564208984,0.0,0.0877137333154678,5.03999996185303,43.7599983215332,3.39490938186646,0.126115366816521
InChI%3D1S%2FC17H13N3O3%2Fc1-11-6-8-14%2815%2810-11%2920%2822%2923%2918-19-17-13-5-3-2-4-12%2813%297-9-16%2817%2921%2Fh2-10%2C18H%2C1H3,514.002380371094,3.0,0.200345665216446,17.0856914520264,44.2943077087402,9.01487445831299,0.143894895911217
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,270.611511230469,2.0,0.338392823934555,11.158863067627,22.7851371765137,12.2294073104858,0.205735564231873
InChI%3D1S%2FC11H7N3O3%2Fc15-14%2816%2911-5-4-9%2817-11%298-7-12-10-3-1-2-6-13%288%2910%2Fh1-7H,418.984924316406,2.0,0.244399026036263,14.1244487762451,29.7335510253906,0.561455309391022,0.193092212080956
InChI%3D1S%2FC4H8N4O2%2Fc9-5-7-1-2-8%286-10%294-3-7%2Fh1-4H2,341.949005126953,2.0,0.276108384132385,11.9816560745239,18.3783435821533,1.36618661880493,0.079826757311821
InChI%3D1S%2FC10H9Cl4NO2S%2Fc11-9%2812%2910%2813%2C14%2918-15-7%2816%295-3-1-2-4-6%285%298%2815%2917%2Fh1-2%2C5-6%2C9H%2C3-4H2,463.890563964844,3.0,0.194431900978088,17.6948623657227,37.9251365661621,5.46521615982056,0.188113421201706
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,279.460510253906,0.0,0.336679548025131,6.72603511810303,15.1539649963379,22.0680618286133,0.192337721586227
InChI%3D1S%2FCH6N2%2Fc1-3-2%2Fh3H%2C2H2%2C1H3,172.807006835938,2.0,0.506360113620758,5.23924207687378,7.96075820922852,30.2297401428223,0.261896342039108
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,531.152038574219,0.0,0.362385421991348,3.19320702552795,22.9287929534912,22.0442142486572,0.221260190010071
InChI%3D1S%2FC7H14N2O%2Fc1-7%282%294-5-8-9%283%296-10%2Fh5-7H%2C4H2%2C1-3H3,332.602600097656,3.0,0.348448485136032,18.24289894104,24.6571025848389,13.4760007858276,0.25725257396698
InChI%3D1S%2FC13H16F3N3O4%2Fc1-3-5-17%286-4-2%2912-10%2818%2820%2921%297-9%2813%2814%2C15%2916%298-11%2812%2919%2822%2923%2Fh7-8H%2C3-6H2%2C1-2H3,649.453674316406,1.0,0.177592813968658,25.5923118591309,41.7276878356934,0.0,0.273385167121887
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,228.677963256836,0.0,0.333333343267441,2.35320711135864,8.96679306030273,22.854040145874,0.712559044361115
InChI%3D1S%2FC8H14ClNS2%2Fc1-4-10%285-2%298%2811%2912-6-7%283%299%2Fh3-6H2%2C1-2H3,430.564300537109,1.0,0.370579421520233,21.1248989105225,32.4951019287109,0.589381098747253,0.136465519666672
InChI%3D1S%2FCH4N2O%2Fc2-3-1-4%2Fh1H%2C2H2%2C%28H%2C3%2C4%29,142.658645629883,3.0,0.458762109279633,3.7128279209137,7.42917203903198,25.8818130493164,0.287248551845551
InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,301.603302001953,2.0,0.346717715263367,13.8060703277588,24.111930847168,4.65071392059326,0.288289874792099
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,416.538177490234,4.0,0.222920119762421,30.232105255127,34.115894317627,1.44746065139771,0.242071062326431
InChI%3D1S%2FC6H12N2O3%2Fc1-8%282%297-5%289%293-4-6%2810%2911%2Fh3-4H2%2C1-2H3%2C%28H%2C7%2C9%29%28H%2C10%2C11%29,215.245010375977,5.0,0.261501520872116,16.0564842224121,23.167516708374,7.9685754776001,0.195351764559746
InChI%3D1S%2FC12HBr9%2Fc13-2-1-3%2814%296%2815%297%2816%294%282%295-8%2817%2910%2819%2912%2821%2911%2820%299%285%2918%2Fh1H,658.805358886719,0.0,0.110931016504765,12.7032070159912,49.2367935180664,6.4122486114502,0.107774540781975
InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,309.017547607422,2.0,0.357280254364014,13.4176559448242,18.3383445739746,2.18761134147644,0.147497594356537
InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,414.267761230469,4.0,0.231047660112381,22.4805183410645,37.2034797668457,5.51401901245117,0.122897759079933
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-3-1-2-4-6%285%298%289%2910%2Fh1-4H,593.798950195312,3.0,0.253031075000763,18.4716911315918,32.4683074951172,1.95997595787048,0.108870349824429
InChI%3D1S%2FC6H8N2%2Fc7-8-6-4-2-1-3-5-6%2Fh1-5%2C8H%2C7H2,286.472869873047,2.0,0.34882789850235,7.42565584182739,18.0943431854248,15.1744470596313,0.192207485437393
InChI%3D1S%2FC8H18N2O%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh3-8H2%2C1-2H3,417.011901855469,1.0,0.266992032527924,21.295726776123,29.0842742919922,0.047181386500597,0.0736788734793663
InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,342.048736572266,4.0,0.298197209835052,13.7784843444824,27.6455154418945,8.68764209747314,0.167110800743103
InChI%3D1S%2FC2F4%2Fc3-1%284%292%285%296,203.109848022461,0.0,0.25,4.81199979782104,5.7480001449585,11.9306402206421,0.5
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,268.207733154297,0.0,0.436047166585922,10.6616563796997,19.2583446502686,14.8520812988281,0.263501137495041
InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,407.352783203125,3.0,0.229636758565903,11.8088283538818,30.6511726379395,7.66463851928711,0.277622014284134
InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,411.742034912109,7.0,0.153866082429886,32.8717613220215,52.9282379150391,3.93497443199158,0.11800279468298
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,166.99299621582,3.0,0.349160969257355,9.56844902038574,12.6515512466431,13.6725988388062,0.295053899288177
InChI%3D1S%2FC3H3N%2Fc1-2-3-4%2Fh2H%2C1H2,214.438507080078,1.0,0.745722830295563,3.93962097167969,8.38037872314453,46.9137153625488,0.416630834341049
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,271.785980224609,0.0,0.25,3.86641407012939,13.5735864639282,15.3477277755737,0.354643374681473
InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,261.990997314453,2.0,0.497684478759766,8.74565601348877,11.0543441772461,10.685694694519,0.268374055624008
InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,431.81787109375,2.0,0.195106759667397,18.178897857666,47.7431030273438,6.81772565841675,0.159760817885399
InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,291.268432617188,3.0,0.332759171724319,8.08565616607666,20.656343460083,9.29654788970947,0.212690487504005
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%2C1H3,450.41455078125,1.0,0.264260560274124,15.8296909332275,37.7723083496094,9.03853416442871,0.209171205759048
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,337.680816650391,1.0,0.422529369592667,4.97282791137695,20.8671722412109,8.84805202484131,0.175448760390282
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,338.340362548828,1.0,0.471282511949539,13.5516910552979,25.6083087921143,8.71690082550049,0.19353649020195
InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,458.091278076172,0.0,0.143447697162628,3.35599994659424,24.1639995574951,5.83779001235962,0.203607723116875
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,350.703155517578,0.0,0.384534329175949,2.35320711135864,10.7267932891846,32.1631278991699,0.531400680541992
InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,250.490051269531,4.0,0.212026298046112,15.6984844207764,27.8695163726807,5.74239301681519,0.114851489663124
InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,638.423278808594,2.0,0.337852209806442,15.5316905975342,36.9703102111816,12.4311685562134,0.21260978281498
InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,356.561920166016,1.0,0.471962869167328,15.8744840621948,23.7235164642334,4.81186580657959,0.0953378081321716
InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,286.434814453125,9.0,0.137538269162178,22.707311630249,33.1586875915527,3.21188569068909,0.0746685117483139
InChI%3D1S%2FC12H12N2O2%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6%2C15-16H%2C13-14H2,366.366394042969,2.0,0.226853340864182,11.7984838485718,32.9255142211914,7.68802547454834,0.137753054499626
InChI%3D1S%2FC12H17NO3%2Fc1-3-16-11-6-4-10%285-7-11%2913-12%2815%298-9%282%2914%2Fh4-7%2C9%2C14H%2C3%2C8H2%2C1-2H3%2C%28H%2C13%2C15%29,424.489044189453,3.0,0.267105460166931,22.1185188293457,35.9614791870117,6.78531932830811,0.143079861998558
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InChI%3D1S%2FC12H4Cl4O2%2Fc13-5-1-9-10%282-6%285%2914%2918-12-4-8%2816%297%2815%293-11%2812%2917-9%2Fh1-4H,,0.0,,9.88482761383057,34.1111717224121,,
InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,481.725311279297,1.0,0.161628842353821,5.15799999237061,40.2019996643066,6.77562475204468,0.125341817736626
InChI%3D1S%2FC26H34O6%2Fc1-25%282%2C23%2827%2928%2914-8-16-31-20-12-13-22%2821%2818-20%2919-10-6-5-7-11-19%2932-17-9-15-26%283%2C4%2924%2829%2930%2Fh5-7%2C10-13%2C18H%2C8-9%2C14-17H2%2C1-4H3%2C%28H%2C27%2C28%29%28H%2C29%2C30%29,966.023132324219,4.0,0.132708176970482,42.9170379638672,73.2429656982422,2.03330540657043,0.101643837988377
InChI%3D1S%2FC7H9N%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C8H2%2C1H3,292.395690917969,1.0,0.505981922149658,9.17886257171631,19.4211368560791,9.80577850341797,0.207780539989471
InChI%3D1S%2FC7H5Cl2NO2%2Fc8-3-1-4%287%2811%2912%296%289%295%2810%292-3%2Fh1-2H%2C10H2%2C%28H%2C11%2C12%29,338.452209472656,3.0,0.276223540306091,6.60403490066528,22.7179641723633,6.4977560043335,0.24678273499012
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,195.154006958008,0.0,0.400645881891251,6.559241771698,16.164758682251,13.9315366744995,0.244030743837357
InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,310.425018310547,2.0,0.317841172218323,7.58844900131226,20.1315517425537,6.27200078964233,0.152903541922569
InChI%3D1S%2FC7H9N3O%2Fc8-7%2811%2910-9-6-4-2-1-3-5-6%2Fh1-5%2C9H%2C%28H3%2C8%2C10%2C11%29,281.326812744141,4.0,0.262751519680023,9.83886337280273,22.4231376647949,9.80255317687988,0.173533409833908
InChI%3D1S%2FC6H6N6O%2Fc1-12%2811-13%296-4-5%288-2-7-4%299-3-10-6%2Fh2-3H%2C1H3%2C%28H%2C7%2C8%2C9%2C10%29,331.222686767578,5.0,0.221707463264465,14.3236560821533,23.2963447570801,4.73412227630615,0.12629446387291
InChI%3D1S%2FC16H11N3O6%2Fc1-18-8-12%2816%2821%2922%2914%2820%2911-6-3-9%2817-15%2811%2918%292-4-10-5-7-13%2825-10%2919%2823%2924%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,476.496429443359,5.0,0.155796647071838,22.5996913909912,44.9403076171875,0.656168341636658,0.126748040318489
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,254.286407470703,0.0,0.520833790302277,9.83886337280273,14.9431371688843,16.6868495941162,0.483215779066086
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-8-6-4-3-5-7%288%299%2810%2911%2Fh3-6H%2C2H2%2C1H3%2C%28H2%2C10%2C11%29,347.958038330078,2.0,0.285560727119446,13.941276550293,25.8787231445312,1.07348275184631,0.18167807161808
InChI%3D1S%2FC8H13NO2%2Fc1-9-5-3-4-7%286-9%298%2810%2911-2%2Fh4H%2C3%2C5-6H2%2C1-2H3,338.457916259766,3.0,0.320646792650223,19.0656909942627,25.4523086547852,3.16868472099304,0.294728338718414
InChI%3D1S%2FC8H10N2S%2Fc1-2-7-5-6%288%289%2911%293-4-10-7%2Fh3-5H%2C2H2%2C1H3%2C%28H2%2C9%2C11%29,370.185638427734,2.0,0.359598189592361,14.5320701599121,25.8479309082031,11.6607360839844,0.230515018105507
InChI%3D1S%2FC12H10N2O%2Fc15-14-12-8-6-11%287-9-12%2913-10-4-2-1-3-5-10%2Fh1-9%2C13H,450.202301025391,1.0,0.30444672703743,12.55006980896,30.7899303436279,2.69000887870789,0.157541796565056
InChI%3D1S%2FC6H7ClN2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3H%2C8-9H2,320.409454345703,2.0,0.364190459251404,6.75244903564453,19.607551574707,7.75511074066162,0.150138646364212
InChI%3D1S%2FC6H11NO2%2Fc1-3-5-6%284-2%297%288%299%2Fh5H%2C3-4H2%2C1-2H3,397.708312988281,0.0,0.265893131494522,13.2812767028809,20.5987224578857,9.64715385437012,0.208365708589554
InChI%3D1S%2FC3H6O2%2Fc4-1-3-2-5-3%2Fh3-4H%2C1-2H2,175.477157592773,2.0,0.515052974224091,8.47524166107178,10.8847579956055,17.9097785949707,0.275024473667145
InChI%3D1S%2FC24H36O5%2Fc1-5-15%283%2924%2827%2929-21-11-14%282%2910-17-7-6-16%284%2920%2823%2817%2921%299-8-19-12-18%2825%2913-22%2826%2928-19%2Fh6-7%2C10%2C14-16%2C18-21%2C23%2C25H%2C5%2C8-9%2C11-13H2%2C1-4H3,535.7333984375,5.0,0.173713371157646,45.1034507751465,70.2545471191406,4.59096384048462,0.117290712893009
InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,239.970489501953,2.0,0.212510630488396,7.86482810974121,17.6551723480225,4.31241989135742,0.140734255313873
InChI%3D1S%2FC7H6N2O4%2Fc1-5-2-3-6%288%2810%2911%294-7%285%299%2812%2913%2Fh2-4H%2C1H3,393.0615234375,0.0,0.194819450378418,9.0712423324585,21.7287578582764,8.86608219146729,0.202244848012924
InChI%3D1S%2FC5H8%2Fc1-4-5%282%293%2Fh4H%2C1-2H2%2C3H3,329.873870849609,0.0,0.274197518825531,8.74565601348877,14.1343441009521,12.8398590087891,0.171055272221565
InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,435.627593994141,4.0,0.215536266565323,15.0852766036987,39.7187232971191,5.72696685791016,0.129583105444908
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,265.553253173828,2.0,0.471505552530289,12.2520704269409,15.9079303741455,6.88794469833374,0.193905726075172
InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,471.559234619141,3.0,0.233708947896957,24.3049335479736,40.0130653381348,2.22302556037903,0.198366895318031
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,355.269653320312,4.0,0.227560520172119,22.6784496307373,22.9055519104004,4.49110078811646,0.363705605268478
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,269.60693359375,3.0,0.324988603591919,19.4472770690918,25.6507225036621,15.2249794006348,0.173536017537117
InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,178.993057250977,4.0,0.272417098283768,13.8060703277588,20.4359302520752,8.26240825653076,0.146140590310097
InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,303.351715087891,4.0,0.217442318797112,17.9448986053467,34.2591018676758,7.25142955780029,0.13725620508194
InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,378.197845458984,0.0,0.178326770663261,6.72603511810303,22.1939659118652,11.515341758728,0.469980090856552
InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,163.740005493164,2.0,0.552041709423065,5.46603488922119,8.75596523284912,19.8405609130859,0.346942931413651
InChI%3D1S%2FC2H8N2O%2Fc3-4-1-2-5%2Fh4-5H%2C1-3H2,211.947647094727,3.0,0.427302539348602,7.42565584182739,11.8563442230225,22.7075252532959,0.227306678891182
InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,327.736358642578,1.0,0.513765335083008,9.70365619659424,16.6963443756104,27.5802917480469,0.245679840445518
InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,475.214538574219,1.0,0.291356205940247,13.1816558837891,40.3363456726074,9.58360576629639,0.181461408734322
InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,507.389251708984,0.0,0.151251628994942,10.4256563186646,38.6943435668945,10.6438302993774,0.206479996442795
InChI%3D1S%2FC13H19NO4S%2Fc1-3-9-14%2810-4-2%2919%2817%2C18%2912-7-5-11%286-8-12%2913%2815%2916%2Fh5-8H%2C3-4%2C9-10H2%2C1-2H3%2C%28H%2C15%2C16%29,471.527496337891,5.0,0.206293284893036,30.1849327087402,42.7570686340332,7.51412296295166,0.182953238487244
InChI%3D1S%2FC3H6O%2Fc1-3-2-4-3%2Fh3H%2C2H2%2C1H3,186.350967407227,1.0,0.910916030406952,8.47524166107178,10.0827579498291,34.3210716247559,0.192297324538231
InChI%3D1S%2FC10H12O%2Fc1-3-4-9-5-7-10%2811-2%298-6-9%2Fh3%2C5-8H%2C1%2C4H2%2C2H3,515.941772460938,2.0,0.2025196403265,26.9245548248291,52.275447845459,0.968944907188416,0.179089859127998
InChI%3D1S%2FC6H12N2%2Fc1-3-5-7-8-6-4-2%2Fh3-4%2C7-8H%2C1-2%2C5-6H2,425.212493896484,2.0,0.293639183044434,13.118483543396,20.7615165710449,0.0,0.163795292377472
InChI%3D1S%2FC30H22O12%2Fc1-5-3-7%2831%299-11%2819%285%2933%2927%2841%2929-13-14-24%2838%2917%2829%2926%2840%2916-22%2836%2910-8%2832%294-6%282%2920%2834%2912%2810%2928%2842%2930%2814%2C16%2918%2823%2813%2937%2925%2839%2915%2829%2921%289%2935%2Fh3-4%2C13-14%2C17-18%2C23-24%2C31-38H%2C1-2H3,626.3115234375,8.0,0.0916309207677841,27.8825531005859,77.0934448242188,2.90181350708008,0.0510170608758926
InChI%3D1S%2FC12H15N3O5%2Fc13-9%2812%2819%2920%295-6-10%2816%2915-14-8-3-1-7%282-4-8%2911%2817%2918%2Fh1-4%2C9%2C14H%2C5-6%2C13H2%2C%28H%2C15%2C16%29%28H%2C17%2C18%29%28H%2C19%2C20%29,285.798492431641,8.0,0.144395083189011,18.3141040802002,38.4318962097168,4.4288477897644,0.120889738202095
InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,630.13037109375,3.0,0.230252236127853,19.0188980102539,44.261100769043,3.37702083587646,0.188046604394913
InChI%3D1S%2FC12H5Cl5%2Fc13-8-3-1-2-6%2810%288%2915%297-4-5-9%2814%2912%2817%2911%287%2916%2Fh1-5H,355.8095703125,4.0,0.217134490609169,18.0040702819824,27.2959308624268,4.31671857833862,0.2974873483181
InChI%3D1S%2FC2H5N%2Fc1-2-3-1%2Fh3H%2C1-2H2,413.13427734375,1.0,1.0,6.12603521347046,7.95396518707275,64.1179428100586,0.389146417379379
InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,259.740264892578,0.0,0.547146081924438,5.88603496551514,10.7939653396606,43.3073654174805,0.3219895362854
InChI%3D1S%2FC3H5ClO%2Fc1-3%284%292-5%2Fh2-3H%2C1H3,321.837158203125,1.0,0.601967394351959,6.84403514862061,11.595965385437,31.2866115570068,0.286625176668167
InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,322.386016845703,1.0,0.387785345315933,12.55006980896,18.4699306488037,1.97587132453918,0.107013434171677
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,370.490356445312,3.0,0.326152205467224,25.3984832763672,28.3915157318115,0.230543419718742,0.157511442899704
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,657.15625,3.0,0.226218432188034,21.8785190582275,45.841480255127,0.618474662303925,0.182699471712112
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,221.852035522461,0.0,0.631549954414368,3.69962096214294,7.70037889480591,49.3531455993652,0.369666755199432
InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,215.069152832031,0.0,0.790209472179413,5.88603496551514,9.03396511077881,57.3295783996582,0.226532354950905
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,221.862640380859,0.0,0.74269026517868,6.75603485107422,9.9039649963379,59.5255889892578,0.234540984034538
InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,321.7607421875,4.0,0.190218016505241,18.3141040802002,35.0678939819336,3.82453846931458,0.114248722791672
InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,278.651947021484,1.0,0.50722873210907,9.17886257171631,19.4211368560791,10.8159217834473,0.208133935928345
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,367.008819580078,0.0,0.449470728635788,7.39924192428589,13.64075756073,31.072717666626,0.199925646185875
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,426.892517089844,2.0,0.258128225803375,13.7144842147827,32.1235160827637,3.52857542037964,0.103372484445572
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,264.247833251953,1.0,0.507710754871368,7.51724195480347,17.1227588653564,24.0453586578369,0.255588263273239
InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,450.780578613281,0.0,0.124163895845413,12.105655670166,40.3743438720703,6.09553146362305,0.163230746984482
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%2C2-3H3,624.693176269531,3.0,0.189779549837112,34.4417953491211,59.7962036132812,0.416162371635437,0.166522175073624
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%29,348.504669189453,2.0,0.344647526741028,15.8520698547363,24.8899307250977,17.7949047088623,0.219496220350266
InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,1042.19934082031,4.0,0.132349222898483,69.9395599365234,83.0844421386719,0.633218109607697,0.212210521101952
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,522.933288574219,2.0,0.343967795372009,18.178897857666,25.0191020965576,5.33871793746948,0.289350479841232
InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,502.085906982422,0.0,0.130952432751656,12.778862953186,38.8611373901367,5.72228908538818,0.19543331861496
InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,528.153137207031,0.0,0.13970097899437,9.9192419052124,39.0407562255859,7.44346570968628,0.191200703382492
InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,403.745544433594,1.0,0.372646331787109,10.065655708313,27.5543441772461,4.39013624191284,0.193317487835884
InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,466.752471923828,0.0,0.381714940071106,12.4452772140503,33.1967239379883,21.067626953125,0.230868622660637
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,353.639373779297,1.0,0.402958989143372,13.2812767028809,23.316722869873,6.5297384262085,0.144185394048691
InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,218.431365966797,3.0,0.428994536399841,11.6836557388306,15.3763437271118,22.0644035339355,0.316717892885208
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,255.99739074707,1.0,0.874144494533539,10.6616563796997,13.1763439178467,22.031759262085,0.129341155290604
InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,871.980834960938,4.0,0.177294686436653,26.4201393127441,50.5798606872559,4.98351240158081,0.149024114012718
InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,622.858642578125,2.0,0.307637065649033,31.5677967071533,53.7142028808594,2.24285554885864,0.164839565753937
InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,433.878204345703,7.0,0.186314940452576,18.9028987884521,27.2971019744873,1.27857077121735,0.139759227633476
InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,342.233917236328,1.0,0.356545984745026,15.0344839096069,27.2055168151855,8.69184589385986,0.196094557642937
InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,480.269897460938,4.0,0.198432177305222,22.3889331817627,37.8910675048828,8.62361431121826,0.16689071059227
InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,767.116271972656,3.0,0.175373822450638,42.3762092590332,57.4537887573242,0.983906090259552,0.07382932305336
InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,717.107421875,4.0,0.160772353410721,51.6626930236816,69.9333038330078,1.31406223773956,0.13330814242363
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%2C1-2H3,458.761749267578,2.0,0.281612873077393,16.1713123321533,37.5086898803711,5.3165717124939,0.115643985569477
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,245.697937011719,2.0,0.441959112882614,11.6196556091309,15.7383441925049,2.24039578437805,0.403482526540756
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,349.296936035156,0.0,0.324440598487854,5.21282815933228,17.5871715545654,23.0162525177002,0.180951297283173
InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,306.096313476562,2.0,0.392471015453339,11.7984838485718,17.2415161132812,8.23016834259033,0.203650787472725
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,1.0,,8.47524166107178,14.4047584533691,,
InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,224.978378295898,4.0,0.266599297523499,18.3781051635742,24.0678958892822,9.35389232635498,0.141803056001663
InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,354.280426025391,1.0,0.524487435817719,11.5016555786133,17.5363445281982,5.45193433761597,0.100713536143303
InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,464.959014892578,2.0,0.170732736587524,21.7404842376709,44.4935150146484,4.23990297317505,0.103427432477474
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,342.705017089844,0.0,0.254386872053146,6.048828125,18.1111717224121,18.0465488433838,0.246834740042686
InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,382.603790283203,4.0,0.204854264855385,15.7584838867188,38.2055168151855,3.38956379890442,0.156459599733353
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,330.932250976562,2.0,0.329637408256531,9.61207008361816,26.4679298400879,6.15526676177979,0.135505944490433
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%29,357.782409667969,4.0,0.339600324630737,13.9912424087524,28.5887584686279,3.81054401397705,0.258689552545547
InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,314.721649169922,8.0,0.156540989875793,26.0073127746582,37.6366882324219,3.08946990966797,0.118181943893433
InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,583.164245605469,3.0,0.259790599346161,17.8808975219727,30.7391014099121,7.79066371917725,0.163485750555992
InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,227.30158996582,2.0,0.339764535427094,7.42565584182739,18.8963432312012,10.5856628417969,0.206305131316185
InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,199.984588623047,0.0,0.344112575054169,10.3912420272827,18.7267570495605,12.0147199630737,0.207999840378761
InChI%3D1S%2FC10H10O2%2Fc1-2-3-8-4-5-9-10%286-8%2912-7-11-9%2Fh2%2C4-6H%2C1%2C3%2C7H2,385.074554443359,0.0,0.321401596069336,14.7640695571899,25.8719291687012,10.5078191757202,0.162219822406769
InChI%3D1S%2FC7H8N2O3%2Fc1-12-7-3-2-5%289%2810%2911%294-6%287%298%2Fh2-4H%2C8H2%2C1H3,330.899963378906,1.0,0.358369529247284,11.2576560974121,22.2603435516357,4.21506023406982,0.132277294993401
InChI%3D1S%2FC10H9N%2Fc11-10-6-5-8-3-1-2-4-9%288%297-10%2Fh1-7H%2C11H2,346.363311767578,1.0,0.431352555751801,9.17886257171631,24.7011375427246,9.10904121398926,0.177004963159561
InChI%3D1S%2FC8H8O%2Fc1-2-4-7%285-3-1%298-6-9-8%2Fh1-5%2C8H%2C6H2,288.106536865234,1.0,0.538754999637604,10.6616563796997,20.216344833374,17.4297962188721,0.156108051538467
InChI%3D1S%2FC2H3F%2Fc1-2-3%2Fh2H%2C1H2,152.387893676758,0.0,0.752966582775116,4.48262119293213,6.07737922668457,39.7879486083984,0.329684108495712
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,563.916687011719,0.0,0.3845494389534,26.236967086792,43.2050323486328,2.48599767684937,0.232796147465706
InChI%3D1S%2FC24H12O2%2Fc25-23-17-7-3-1-5-13%2817%2915-9-11-20-22-16%2810-12-19%2823%2921%2815%2922%2914-6-2-4-8-18%2814%2924%2820%2926%2Fh1-12H,530.891540527344,2.0,0.212748482823372,15.0344839096069,51.845516204834,7.14336681365967,0.126797273755074
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,359.979431152344,1.0,0.525565028190613,19.6777267456055,26.8842735290527,13.7850637435913,0.278763711452484
InChI%3D1S%2FC15H16N4O%2Fc1-3-19-15-13%2810%282%2918-19%2917-12%2820%299-16-14%2815%2911-7-5-4-6-8-11%2Fh4-8H%2C3%2C9H2%2C1-2H3%2C%28H%2C17%2C20%29,478.690887451172,5.0,0.197721540927887,25.8241405487061,44.937858581543,6.86967945098877,0.12494046241045
InChI%3D1S%2FCH5N3O%2Fc2-1%285%294-3%2Fh3H2%2C%28H3%2C2%2C4%2C5%29,333.848815917969,0.0,0.139904662966728,10.9320697784424,20.7479305267334,1.97111630439758,0.140554934740067
InChI%3D1S%2FC12H14O4%2Fc1-2-9%2813-5-11-7-15-11%294-10%283-1%2914-6-12-8-16-12%2Fh1-4%2C11-12H%2C5-8H2,467.506134033203,2.0,0.239195823669434,22.9688987731934,33.6631011962891,9.00549793243408,0.0680282711982727
InChI%3D1S%2FC3H8N2O%2Fc1-2-5%284%293-6%2Fh3H%2C2%2C4H2%2C1H3,207.995162963867,3.0,0.361595064401627,9.70365619659424,13.6163444519043,16.0851898193359,0.258777588605881
InChI%3D1S%2FC12H13NO4S2%2Fc1-2-18%2814%2C15%2911-7-8-12%2819%2813%2C16%2917%2910-6-4-3-5-9%2810%2911%2Fh3-8H%2C2H2%2C1H3%2C%28H2%2C13%2C16%2C17%29,470.535278320312,2.0,0.294637829065323,11.7984838485718,31.3215160369873,5.80544805526733,0.120897382497787
InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,556.985656738281,0.0,0.124397866427898,11.9388628005981,41.5411376953125,9.0042028427124,0.265073329210281
InChI%3D1S%2FC2H2Cl2%2Fc1-2%283%294%2Fh1H2,244.913909912109,0.0,0.398324877023697,3.0264139175415,9.21358585357666,28.6581439971924,0.589040040969849
InChI%3D1S%2FC7H8ClN%2Fc1-5-2-3-6%288%294-7%285%299%2Fh2-4H%2C9H2%2C1H3,351.144866943359,1.0,0.490968286991119,8.50565624237061,20.9343433380127,9.16777324676514,0.201653018593788
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%2C1-2H3,564.863647460938,0.0,0.266177982091904,21.8641395568848,46.6198616027832,13.379487991333,0.160849094390869
InChI%3D1S%2FC8H12N2%2Fc9-10-7-6-8-4-2-1-3-5-8%2Fh1-5%2C10H%2C6-7%2C9H2,351.476593017578,2.0,0.303148508071899,11.7984838485718,24.28151512146,6.30349349975586,0.15732116997242
InChI%3D1S%2FC11H10N4%2Fc1-15-9-5-4-8-7%283-2-6-13-8%2910%289%2914-11%2815%2912%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,503.449310302734,4.0,0.241165667772293,14.8920698165894,30.4279308319092,9.21958446502686,0.164234414696693
InChI%3D1S%2FH2O4S%2Fc1-5%282%2C3%294%2Fh%28H2%2C1%2C2%2C3%2C4%29,1047.19787597656,1.0,0.174398750066757,61.6367645263672,91.6392364501953,0.0,0.135615482926369
InChI%3D1S%2FC7H14N2O%2Fc1-3-4-5-6-8-9%282%297-10%2Fh6-7H%2C3-5H2%2C1-2H3,462.831115722656,3.0,0.216754674911499,24.5489330291748,44.3730659484863,10.3828639984131,0.169248566031456
InChI%3D1S%2FC20H38N6O4%2Fc1-12%282%299-16%2824-14%285%2928%2919%2830%2926-17%2810-13%283%294%2918%2829%2925-15%2811-27%297-6-8-23-20%2821%2922%2Fh11-13%2C15-17H%2C6-10H2%2C1-5H3%2C%28H%2C24%2C28%29%28H%2C25%2C29%29%28H%2C26%2C30%29%28H4%2C21%2C22%2C23%29,627.062622070312,10.0,0.103633172810078,46.4598655700684,70.3461303710938,1.53470468521118,0.0652237832546234
InChI%3D1S%2FC14H10Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13-14H,770.372253417969,0.0,0.145009070634842,12.6120700836182,40.0279312133789,5.72425651550293,0.171152427792549
InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,495.011779785156,1.0,0.277961194515228,11.9388628005981,42.3431358337402,3.40388822555542,0.225426197052002
InChI%3D1S%2FC2H5N5O3%2Fc1-6%285-8%292%283%294-7%289%2910%2Fh1H3%2C%28H2%2C3%2C4%29,290.715942382812,3.0,0.328821033239365,7.68003511428833,14.7599649429321,8.87107467651367,0.231578692793846
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-4-10-14%2812%2911%286-3-9%295-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,412.775451660156,4.0,0.222961068153381,30.232105255127,34.115894317627,3.15579009056091,0.242115512490273
InChI%3D1S%2FC14H14N2%2Fc1-2-16-13-6-4-3-5-11%2813%2912-9-10%2815%297-8-14%2812%2916%2Fh3-9H%2C2%2C15H2%2C1H3,459.930633544922,2.0,0.323779463768005,16.6248989105225,36.1751022338867,7.08531665802002,0.132862970232964
InChI%3D1S%2FC6H10N3O6P%2Fc1-5-7-4-6%289%2810%2911%298%285%292-3-15-16%2812%2C13%2914%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C12%2C13%2C14%29,270.790313720703,6.0,0.162312388420105,26.275276184082,29.6367225646973,0.0,0.232512667775154
InChI%3D1S%2FC20H18ClNO6%2Fc1-10-7-12-14%2821%299-13%2817%2823%2916%2812%2920%2827%2928-10%2918%2824%2922-15%2819%2825%2926%298-11-5-3-2-4-6-11%2Fh2-6%2C9-10%2C15%2C23H%2C7-8H2%2C1H3%2C%28H%2C22%2C24%29%28H%2C25%2C26%29,707.958862304688,6.0,0.135113060474396,25.2497253417969,55.2942733764648,1.40831911563873,0.11162219196558
InChI%3D1S%2FC15H23ClO4S%2Fc1-12%2820-21%2817%2919-10-9-16%2911-18-14-7-5-13%286-8-14%2915%282%2C3%294%2Fh5-8%2C12H%2C9-11H2%2C1-4H3,742.928405761719,3.0,0.204955026507378,35.6897621154785,50.0242385864258,2.51569819450378,0.182491928339005
InChI%3D1S%2FC9H7N7O2S%2Fc1-15-4-14-7%2816%2817%2918%299%2815%2919-8-5-6%2811-2-10-5%2912-3-13-8%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C12%2C13%29,450.3173828125,6.0,0.14729805290699,18.6752414703369,32.0447578430176,0.490226298570633,0.0990271121263504
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,358.068542480469,0.0,0.20497927069664,8.74565601348877,19.4143447875977,9.71460723876953,0.130218967795372
InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,206.345825195312,0.0,0.5,4.53562116622925,6.46437883377075,26.3144702911377,0.333176523447037
InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,,3.0,,13.5580348968506,26.821964263916,,
InChI%3D1S%2FC2H8N2%2Fc1-2-4-3%2Fh4H%2C2-3H2%2C1H3,993.643920898438,4.0,0.0881693810224533,33.4753456115723,65.7446517944336,1.9865540266037,0.163326501846313
InChI%3D1S%2FC6H7ClN2%2Fc7-5-2-1-4%288%293-6%285%299%2Fh1-3H%2C8-9H2,316.246185302734,2.0,0.363095372915268,6.75244903564453,19.607551574707,7.79595613479614,0.149083182215691
InChI%3D1S%2FC6H11Cl3O3%2Fc7-3-10-1-6%2812-5-9%292-11-4-8%2Fh6H%2C1-5H2,429.927093505859,3.0,0.238945618271828,19.0332775115967,26.8407230377197,3.01457071304321,0.0990718379616737
InChI%3D1S%2FC8H10N2O%2Fc1-6-2-4-7%285-3-6%2910-8%289%2911%2Fh2-5H%2C1H3%2C%28H3%2C9%2C10%2C11%29,303.441955566406,3.0,0.300135612487793,11.5920696258545,23.7499294281006,9.30825138092041,0.197282612323761
InChI%3D1S%2FC13H13N3O%2Fc1-17-13-9-11%287-8-12%2813%2914%2916-15-10-5-3-2-4-6-10%2Fh2-9H%2C14H2%2C1H3,495.451171875,3.0,0.272582799196243,16.787691116333,35.6503105163574,3.60972476005554,0.097555711865425
InChI%3D1S%2FC2H4Cl2O%2Fc3-1-5-2-4%2Fh1-2H2,309.703399658203,1.0,0.542313277721405,7.12882804870605,11.3491716384888,14.8730220794678,0.240013495087624
InChI%3D1S%2FC6H7N3O%2Fc7-9-6%2810%295-1-3-8-4-2-5%2Fh1-4H%2C7H2%2C%28H%2C9%2C10%29,271.577423095703,4.0,0.258414387702942,8.61044883728027,19.3295516967773,10.0381517410278,0.230724766850471
InChI%3D1S%2FC26H29NO%2Fc1-4-25%2821-11-7-5-8-12-21%2926%2822-13-9-6-10-14-22%2923-15-17-24%2818-16-23%2928-20-19-27%282%293%2Fh5-18H%2C4%2C19-20H2%2C1-3H3,762.114196777344,1.0,0.212925404310226,35.5990028381348,66.9990005493164,2.14661121368408,0.0467898212373257
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,305.882202148438,0.0,0.16666667163372,2.51999998092651,16.6000003814697,8.5507173538208,0.5
InChI%3D1S%2FC9H8N4O2S%2Fc10-12-9-11-8%285-16-9%296-1-3-7%284-2-6%2913%2814%2915%2Fh1-5H%2C10H2%2C%28H%2C11%2C12%29,421.364440917969,3.0,0.20823435485363,15.9944839477539,32.7455177307129,0.110394142568111,0.104883171617985
InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,413.183471679688,4.0,0.201304972171783,12.6648979187012,34.8551025390625,3.81822514533997,0.0829052925109863
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,232.009658813477,0.0,0.36738058924675,3.22320699691772,9.83679294586182,24.4497299194336,0.710292398929596
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,363.753234863281,0.0,0.445908278226852,10.8244485855103,20.4935512542725,5.46055316925049,0.201315388083458
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,303.190093994141,1.0,0.413690388202667,11.0948629379272,20.2231369018555,5.43124055862427,0.148024991154671
InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,224.213729858398,4.0,0.259614020586014,8.3836555480957,21.4583435058594,7.20867490768433,0.230241656303406
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,285.407409667969,0.0,0.25,1.67999994754791,10.4799995422363,18.6903820037842,1.0
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,204.203659057617,2.0,0.5,12.5776557922363,13.978343963623,11.1637153625488,0.093886747956276
InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,425.780639648438,3.0,0.186586499214172,27.8825531005859,50.359447479248,6.45623254776001,0.152121692895889
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,433.977935791016,2.0,0.264956295490265,10.4520702362061,34.3479309082031,5.32206010818481,0.10936301201582
InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,373.883605957031,4.0,0.225942447781563,25.1641407012939,37.0958595275879,0.838473856449127,0.143753379583359
InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,552.595642089844,0.0,0.0701382607221603,15.3048982620239,48.055103302002,1.22860479354858,0.0722237750887871
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,234.43798828125,0.0,0.406662255525589,4.09320688247681,10.7067928314209,26.4916324615479,0.706184029579163
InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,289.432250976562,2.0,0.22842188179493,10.6616563796997,33.1823425292969,5.78962469100952,0.138346612453461
InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,149.415130615234,4.0,0.363286316394806,5.69282817840576,9.99117183685303,12.9428224563599,0.227760478854179
InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,637.915100097656,3.0,0.235096111893654,26.9173469543457,47.2226524353027,7.04186248779297,0.147186368703842
InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,366.512969970703,2.0,0.319197446107864,17.4476909637451,28.9723091125488,8.04498672485352,0.200870364904404
InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,436.613830566406,3.0,0.255763560533524,17.7181053161621,34.4218940734863,9.18255519866943,0.164105772972107
InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,260.66943359375,3.0,0.338021546602249,11.8900699615479,16.7099304199219,13.9776344299316,0.241918325424194
InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,398.968536376953,2.0,0.185972943902016,13.8336563110352,27.0223445892334,1.74248206615448,0.152077406644821
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,328.130493164062,1.0,0.51353257894516,6.31924200057983,17.8407573699951,10.7537202835083,0.210716232657433
InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,395.637847900391,6.0,0.311814188957214,21.7952766418457,39.7447242736816,10.887020111084,0.210690677165985
InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,481.873260498047,5.0,0.221474170684814,19.3361053466797,41.3058967590332,7.43003797531128,0.139373287558556
InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,516.706420898438,3.0,0.259100258350372,28.3309326171875,43.5090675354004,1.13703870773315,0.0917294695973396
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,386.349609375,0.0,0.359306991100311,7.39924192428589,15.4007577896118,26.5011253356934,0.142974570393562
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,329.852386474609,0.0,0.254671931266785,6.72203493118286,16.5979652404785,11.4158554077148,0.254047274589539
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,306.240386962891,0.0,0.46854367852211,4.53962087631226,19.9023780822754,14.197582244873,0.286295801401138
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,261.145935058594,0.0,0.25,1.67999994754791,12.2399997711182,16.1352195739746,0.5
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,252.501098632812,1.0,0.780284762382507,10.9320697784424,14.5099296569824,32.8435592651367,0.421008199453354
InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,621.797302246094,2.0,0.224032878875732,19.0188980102539,38.9811019897461,1.07187390327454,0.198114201426506
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InChI%3D1S%2FC18H14N4O5S%2Fc23-16-9-6-13%2811-15%2816%2918%2824%2925%2921-20-12-4-7-14%288-5-12%2928%2826%2C27%2922-17-3-1-2-10-19-17%2Fh1-11%2C20H%2C%28H%2C19%2C22%29%28H%2C24%2C25%29,449.634368896484,9.0,0.135082826018333,26.3368988037109,52.3251037597656,3.50077509880066,0.121322743594646
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InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,314.330444335938,0.0,0.5,6.95282793045044,12.2871723175049,40.1812171936035,0.168603703379631
InChI%3D1S%2FC5H14N2%2Fc1-2-3-4-5-7-6%2Fh7H%2C2-6H2%2C1H3,300.200927734375,2.0,0.364396899938583,13.9848976135254,20.3351020812988,13.8554954528809,0.189083307981491
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InChI%3D1S%2FC11H11N5%2Fc12-10-7-6-9%2811%2813%2914-10%2916-15-8-4-2-1-3-5-8%2Fh1-7H%2C%28H4%2C12%2C13%2C14%29,447.340362548828,5.0,0.212946712970734,17.7181053161621,34.8618965148926,4.35262823104858,0.127654105424881
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InChI%3D1S%2FC14H19Cl2NO2%2Fc15-8-10-17%2811-9-16%2913-6-4-12%285-7-13%292-1-3-14%2818%2919%2Fh4-7H%2C1-3%2C8-11H2%2C%28H%2C18%2C19%29,462.831115722656,3.0,0.216754674911499,24.5489330291748,44.3730659484863,10.3828639984131,0.169248566031456
InChI%3D1S%2FC7H7Cl%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6H2,331.067901611328,0.0,0.339970588684082,8.07244873046875,19.1675510406494,23.4344215393066,0.149595350027084
InChI%3D1S%2FC12H12N4%2Fc1-7-6-9-8%284-3-5-14-9%2910-11%287%2916%282%2912%2813%2915-10%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%29,273.671661376953,2.0,0.40080863237381,15.8520698547363,18.8079299926758,6.06766128540039,0.170866325497627
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InChI%3D1S%2FC3H5NO2%2Fc1-2-6-3%284%295%2Fh2H%2C1H2%2C%28H2%2C4%2C5%29,178.278869628906,3.0,0.34726619720459,7.38203477859497,11.317964553833,9.70184230804443,0.298696279525757
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InChI%3D1S%2FC6H14O2%2Fc1-2-3-5-8-6-4-7%2Fh7H%2C2-6H2%2C1H3,286.285308837891,2.0,0.427290380001068,17.2208976745605,21.4991016387939,13.9818878173828,0.227923065423965
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InChI%3D1S%2FC10H9N%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H%2C11H2,325.818420410156,1.0,0.427527099847794,9.17886257171631,24.7011375427246,7.89500331878662,0.175745636224747
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InChI%3D1S%2FC6H13NO2S%2Fc1-2-10-4-3-5%287%296%288%299%2Fh5H%2C2-4%2C7H2%2C1H3%2C%28H%2C8%2C9%29,259.878356933594,3.0,0.283540487289429,16.7896919250488,24.8323097229004,9.46379566192627,0.236818790435791
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InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,333.645782470703,0.0,0.139904662966728,10.9320697784424,20.7479305267334,1.94471740722656,0.140554934740067
InChI%3D1S%2FC12H11N3%2Fc1-7-6-9-8-4-2-3-5-10%288%2914-12%289%2915-11%287%2913%2Fh2-6H%2C1H3%2C%28H3%2C13%2C14%2C15%29,387.651123046875,3.0,0.252102106809616,17.7181053161621,34.4218940734863,8.43482303619385,0.161911249160767
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InChI%3D1S%2FC23H36N2O2%2Fc1-21%282%2C3%2925-20%2827%2917-8-7-15-14-6-9-18-23%285%2C13-11-19%2826%2924-18%2916%2814%2910-12-22%2815%2C17%294%2Fh11%2C13-18H%2C6-10%2C12H2%2C1-5H3%2C%28H%2C24%2C26%29%28H%2C25%2C27%29,522.339965820312,4.0,0.182485312223434,41.9954528808594,68.2885513305664,2.54651761054993,0.11506749689579
InChI%3D1S%2FC2H5N3O2%2Fc1-5%284-7%292%283%296%2Fh1H3%2C%28H2%2C3%2C6%29,741.55322265625,6.0,0.146346852183342,41.9590377807617,59.1629638671875,3.71767044067383,0.0988014787435532
InChI%3D1S%2FC7H10N2%2Fc8-9-6-7-4-2-1-3-5-7%2Fh1-5%2C9H%2C6%2C8H2,330.370269775391,2.0,0.315056979656219,9.61207008361816,21.1879291534424,6.55111074447632,0.164114952087402
InChI%3D1S%2FC9H6O2%2Fc10-9-6-5-7-3-1-2-4-8%287%2911-9%2Fh1-6H,277.593078613281,1.0,0.354353904724121,11.6196556091309,22.7783432006836,7.12466716766357,0.340491086244583
InChI%3D1S%2FC2H4O%2Fc1-2-3-1%2Fh1-2H2,215.068954467773,1.0,1.0,6.28882789611816,6.98917198181152,52.2871971130371,0.187773495912552
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%29,450.542449951172,3.0,0.244077041745186,19.9045181274414,37.5154800415039,8.34603691101074,0.156769096851349
InChI%3D1S%2FC7H5N3O2%2Fc11-10%2812%295-1-2-6-7%283-5%299-4-8-6%2Fh1-4H%2C%28H%2C8%2C9%29,380.728973388672,2.0,0.310149908065796,10.2284488677979,21.8915500640869,3.93704223632812,0.146474212408066
InChI%3D1S%2FC8H6N4O5%2Fc13-6-4-11%288%2814%2910-6%299-3-5-1-2-7%2817-5%2912%2815%2916%2Fh1-3H%2C4H2%2C%28H%2C10%2C13%2C14%29,343.139587402344,5.0,0.211434304714203,13.9892416000366,26.490758895874,8.32158756256104,0.209901332855225
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C7-8H2,275.081848144531,2.0,0.372716456651688,7.42565584182739,18.0943431854248,6.77305936813354,0.153498813509941
InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,441.403076171875,0.0,0.143333062529564,8.40603542327881,36.1939659118652,9.13556671142578,0.199757322669029
InChI%3D1S%2FC6H4O2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,222.033111572266,2.0,0.465003460645676,6.28882789611816,14.8311719894409,22.5789241790771,0.286902904510498
InChI%3D1S%2FC11H8N2O5%2Fc12-11%2814%298%289-2-1-5-17-9%296-7-3-4-10%2818-7%2913%2815%2916%2Fh1-6H%2C%28H2%2C12%2C14%29,,2.0,,13.8336563110352,30.9043445587158,,
InChI%3D1S%2FC17H20N2O%2Fc1-18%282%2915-9-5-13%286-10-15%2917%2820%2914-7-11-16%2812-8-14%2919%283%294%2Fh5-12H%2C1-4H3,568.254638671875,3.0,0.229445099830627,26.7821407318115,46.2578582763672,7.81506586074829,0.153807818889618
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,301.220977783203,0.0,0.5,5.21282815933228,10.5471715927124,36.4759864807129,0.198054999113083
InChI%3D1S%2FC6H9NO6%2Fc8-4%289%291-7%282-5%2810%2911%293-6%2812%2913%2Fh1-3H2%2C%28H%2C8%2C9%29%28H%2C10%2C11%29%28H%2C12%2C13%29,90.5170059204102,7.0,0.160442620515823,14.6928634643555,22.4731369018555,4.37274694442749,0.132578030228615
InChI%3D1S%2FC3H7N5O3%2Fc1-2-5-3%284%297%286-9%298%2810%2911%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,313.160217285156,3.0,0.293685853481293,9.8664493560791,17.853551864624,7.81073522567749,0.211747899651527
InChI%3D1S%2FC20H16%2Fc1-13-16-8-5-6-9-17%2816%2914%282%2920-18%2813%2912-11-15-7-3-4-10-19%2815%2920%2Fh3-12H%2C1-2H3,475.959716796875,0.0,0.0776126235723495,17.4913120269775,45.8686866760254,1.0641942024231,0.0791637524962425
InChI%3D1S%2FC9H7N3O2S%2Fc10-9-11-8%285-15-9%296-1-3-7%284-2-6%2912%2813%2914%2Fh1-5H%2C%28H2%2C10%2C11%29,407.153350830078,2.0,0.259665191173553,14.0348634719849,29.6451377868652,10.0185794830322,0.173182725906372
InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,566.312316894531,2.0,0.205830737948418,37.8566246032715,61.661376953125,3.78673934936523,0.170805588364601
InChI%3D1S%2FC13H17N3O4S%2Fc1-10-12%2814%282%299-21%2818%2C19%2920%2913%2817%2916%2815%2810%293%2911-7-5-4-6-8-11%2Fh4-8H%2C9H2%2C1-3H3%2C%28H%2C18%2C19%2C20%29,517.141845703125,7.0,0.147143453359604,32.8249320983887,44.9570655822754,4.1653356552124,0.144197314977646
InChI%3D1S%2FC9H15Br6O4P%2Fc10-1-7%2813%294-17-20%2816%2C18-5-8%2814%292-11%2919-6-9%2815%293-12%2Fh7-9H%2C1-6H2,741.487670898438,4.0,0.148298472166061,38.324104309082,50.9798965454102,0.679962873458862,0.239105775952339
InChI%3D1S%2FC11H14N2O4%2Fc12-10%2814%2916-6-9%287-17-11%2813%2915%298-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2%2C%28H2%2C12%2C14%29%28H2%2C13%2C15%29,288.755523681641,6.0,0.153296291828156,19.1368980407715,34.1031036376953,5.54007863998413,0.129555895924568
InChI%3D1S%2FC3H8N2%2Fc1-2-3-5-4%2Fh2%2C5H%2C1%2C3-4H2,300.838745117188,2.0,0.384097784757614,7.42565584182739,12.8143444061279,15.2946529388428,0.20003280043602
InChI%3D1S%2FC12H10ClNO%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C14H2,446.854278564453,1.0,0.305756390094757,12.6080703735352,31.869930267334,4.32767486572266,0.122446238994598
InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,458.864044189453,2.0,0.168365985155106,15.8114490509033,38.2685508728027,7.74371814727783,0.214147239923477
InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,323.579528808594,0.0,0.5,0.839999973773956,7.88000011444092,42.0889625549316,0.5
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,254.347076416016,2.0,0.367468804121017,13.5120697021484,23.1719303131104,10.0883502960205,0.195151627063751
InChI%3D1S%2FC4H9NO2%2Fc1-4%282%293-7-5-6%2Fh4H%2C3H2%2C1-2H3,517.310241699219,0.0,0.455862015485764,11.3928632736206,15.7451372146606,7.45191669464111,0.215010657906532
InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh1%2C3H2%2C2H3,323.398895263672,0.0,0.456997215747833,8.07244873046875,13.8875513076782,30.7813892364502,0.188508883118629
InChI%3D1S%2FC2H5BrO%2Fc3-1-2-4%2Fh4H%2C1-2H2,212.746566772461,1.0,0.736854016780853,6.75603485107422,10.7059650421143,27.2382259368896,0.392007440328598
InChI%3D1S%2FC9H4Cl6O4%2Fc10-3-4%2811%298%2813%292%286%2818%2919%291%285%2816%2917%297%283%2C12%299%288%2C14%2915%2Fh1-2H%2C%28H%2C16%2C17%29%28H%2C18%2C19%29,335.646606445312,4.0,0.162827834486961,8.80882835388184,34.7951736450195,3.74218130111694,0.13060587644577
InChI%3D1S%2FC12H12N2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10%2C13-14H,412.543731689453,2.0,0.226301282644272,13.118483543396,31.3215160369873,2.87266802787781,0.15037402510643
InChI%3D1S%2FC12H9NO%2Fc13-8-5-6-12-10%287-8%299-3-1-2-4-11%289%2914-12%2Fh1-7H%2C13H2,393.751617431641,1.0,0.336024343967438,11.0948629379272,29.023136138916,7.49299049377441,0.135117962956429
InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,250.015655517578,8.0,0.148254826664925,20.2941055297852,32.9958953857422,5.02855587005615,0.0891048386693001
InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,403.966552734375,0.0,0.354042232036591,7.29562091827393,26.0223789215088,4.81954050064087,0.135009005665779
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,384.243408203125,0.0,0.16666667163372,2.51999998092651,23.6399993896484,9.4163999557495,0.16666667163372
InChI%3D1S%2FC16H22N4O3%2Fc1-3-6-13-14%289-8-12%2811%282%2921%2916%2813%2922%2923-10-5-4-7-15-17-19-20-18-15%2Fh8-9%2C22H%2C3-7%2C10H2%2C1-2H3%2C%28H%2C17%2C18%2C19%2C20%29,509.879974365234,5.0,0.169479683041573,29.9773826599121,52.3026161193848,2.50499963760376,0.102789171040058
InChI%3D1S%2FC6H6N4O4%2Fc7-6%2811%299-8-3-4-1-2-5%2814-4%2910%2812%2913%2Fh1-3H%2C%28H3%2C7%2C9%2C11%29,411.273712158203,4.0,0.223942279815674,10.3912420272827,22.168758392334,4.73219537734985,0.168795615434647
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%29,371.238647460938,4.0,0.214430093765259,17.078483581543,35.2815170288086,7.82488918304443,0.146045953035355
InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,368.480499267578,2.0,0.310662299394608,13.118483543396,20.7615165710449,4.98661947250366,0.159336507320404
InChI%3D1S%2FC14H9NO2%2Fc15-8-5-6-11-12%287-8%2914%2817%2910-4-2-1-3-9%2810%2913%2811%2916%2Fh1-7H%2C15H2,379.514770507812,3.0,0.246772617101669,11.0948629379272,33.3451385498047,5.56006097793579,0.158551320433617
InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,391.907287597656,6.0,0.196721315383911,24.4208984375,39.3591003417969,4.40337991714478,0.160878926515579
InChI%3D1S%2FC4H6O2%2Fc1-3-6-4%282%295%2Fh3H%2C1H2%2C2H3,271.535034179688,2.0,0.456663727760315,9.43324184417725,12.6447582244873,5.3581690788269,0.418607264757156
InChI%3D1S%2FC12H12N2%2Fc13-11-5-1-9%282-6-11%2910-3-7-12%2814%298-4-10%2Fh1-8H%2C13-14H2,462.454681396484,2.0,0.294637829065323,11.7984838485718,31.3215160369873,6.22198247909546,0.120897382497787
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,366.625335693359,0.0,0.604933142662048,10.6616563796997,20.216344833374,19.3985137939453,0.138233885169029
InChI%3D1S%2FC11H9N3%2Fc12-10-6-5-8-7-3-1-2-4-9%287%2913-11%288%2914-10%2Fh1-6H%2C%28H3%2C12%2C13%2C14%29,384.357757568359,3.0,0.264376759529114,15.5316905975342,31.3283081054688,9.31269931793213,0.169619515538216
InChI%3D1S%2FC2H6O3S%2Fc1-5-6%282%2C3%294%2Fh1-2H3,316.067047119141,3.0,0.406947672367096,14.9512424468994,12.8267583847046,6.88410806655884,0.393882721662521
InChI%3D1S%2FC6H10O2%2Fc1-2-3-7-4-6-5-8-6%2Fh2%2C6H%2C1%2C3-5H2,302.267578125,2.0,0.410623252391815,14.7640695571899,18.8319301605225,4.74779796600342,0.115014210343361
InChI%3D1S%2FC5H12N2O%2Fc1-2-3-4-7%286%295-8%2Fh5H%2C2-4%2C6H2%2C1H3,259.921722412109,3.0,0.317749559879303,14.0764837265015,19.8035163879395,14.6505680084229,0.227410063147545
InChI%3D1S%2FC5H9NO%2Fc1-6-4-2-3-5%286%297%2Fh2-4H2%2C1H3,227.83268737793,2.0,0.495842397212982,12.7768630981445,16.7031364440918,21.8734741210938,0.358125895261765